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 1swp_1_C DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAFKSTLV GHDTFTK 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 3.977 3.960 0.029 0.000 0.244 16 G C 0.000 174.759 174.900 -0.235 0.000 0.946 16 G CA 0.000 45.021 45.100 -0.132 0.000 0.502 17 I N 0.626 120.926 120.570 -0.450 0.000 2.500 17 I HA -0.004 4.183 4.170 0.029 0.000 0.252 17 I C 1.345 177.425 176.117 -0.062 0.000 1.142 17 I CA 0.822 61.914 61.300 -0.346 0.000 1.451 17 I CB -0.070 37.573 38.000 -0.595 0.000 1.093 17 I HN 0.067 nan 8.210 nan 0.000 0.430 18 T N 1.905 116.358 114.554 -0.168 0.000 2.928 18 T HA 0.438 4.805 4.350 0.029 0.000 0.305 18 T C 0.301 174.921 174.700 -0.134 0.000 1.035 18 T CA 0.613 62.614 62.100 -0.164 0.000 1.145 18 T CB 0.817 69.583 68.868 -0.170 0.000 0.963 18 T HN 0.645 nan 8.240 nan 0.000 0.545 19 G N 2.042 110.725 108.800 -0.195 0.000 2.369 19 G HA2 0.257 4.235 3.960 0.029 0.000 0.295 19 G HA3 0.257 4.235 3.960 0.029 0.000 0.295 19 G C -0.834 173.831 174.900 -0.392 0.000 1.298 19 G CA -1.068 43.847 45.100 -0.308 0.000 0.940 19 G HN 0.673 nan 8.290 nan 0.000 0.536 20 T N 0.692 114.968 114.554 -0.463 0.000 2.806 20 T HA 0.606 4.974 4.350 0.029 0.000 0.290 20 T C -0.897 173.419 174.700 -0.639 0.000 0.966 20 T CA 0.411 62.227 62.100 -0.473 0.000 1.060 20 T CB 0.567 69.199 68.868 -0.393 0.000 0.927 20 T HN 0.460 nan 8.240 nan 0.000 0.485 21 W N 1.742 122.764 121.300 -0.463 0.000 2.882 21 W HA 0.655 5.336 4.660 0.035 0.000 0.345 21 W C -1.247 175.054 176.519 -0.363 0.000 1.125 21 W CA -0.974 56.244 57.345 -0.212 0.000 1.167 21 W CB 1.116 30.633 29.460 0.096 0.000 1.431 21 W HN 0.541 nan 8.180 nan 0.000 0.543 22 Y N 1.567 122.168 120.300 0.503 0.000 2.512 22 Y HA 0.375 4.944 4.550 0.032 0.000 0.348 22 Y C 0.327 176.413 175.900 0.309 0.000 0.990 22 Y CA -1.370 56.938 58.100 0.347 0.000 1.033 22 Y CB 1.363 39.925 38.460 0.169 0.000 1.259 22 Y HN 0.435 nan 8.280 nan 0.000 0.461 23 N N 0.346 119.198 118.700 0.253 0.000 2.530 23 N HA 0.098 4.855 4.740 0.029 0.000 0.283 23 N C 0.744 176.264 175.510 0.017 0.000 1.238 23 N CA -0.796 52.174 53.050 -0.133 0.000 0.971 23 N CB 0.457 38.605 38.487 -0.566 0.000 1.195 23 N HN 0.658 nan 8.380 nan 0.000 0.583 24 Q N -0.336 119.448 119.800 -0.027 0.000 2.443 24 Q HA -0.085 4.272 4.340 0.029 0.000 0.213 24 Q C 0.780 176.800 176.000 0.034 0.000 0.982 24 Q CA 1.393 57.208 55.803 0.021 0.000 0.894 24 Q CB -0.544 28.207 28.738 0.022 0.000 0.947 24 Q HN 0.760 nan 8.270 nan 0.000 0.480 25 L N -0.573 120.677 121.223 0.044 0.000 2.554 25 L HA 0.252 4.609 4.340 0.029 0.000 0.225 25 L C 1.145 178.057 176.870 0.070 0.000 1.104 25 L CA 0.450 55.324 54.840 0.056 0.000 0.866 25 L CB 0.111 42.211 42.059 0.069 0.000 1.047 25 L HN 0.441 nan 8.230 nan 0.000 0.468 26 G N -0.176 108.682 108.800 0.097 0.000 2.132 26 G HA2 -0.245 3.732 3.960 0.029 0.000 0.228 26 G HA3 -0.245 3.732 3.960 0.029 0.000 0.228 26 G C 0.205 175.202 174.900 0.163 0.000 1.000 26 G CA 0.210 45.380 45.100 0.117 0.000 0.693 26 G HN 0.256 nan 8.290 nan 0.000 0.515 27 S N 0.141 115.943 115.700 0.171 0.000 2.592 27 S HA 0.639 5.126 4.470 0.029 0.000 0.271 27 S C 0.510 175.169 174.600 0.098 0.000 1.326 27 S CA 0.343 58.622 58.200 0.131 0.000 1.024 27 S CB 1.357 64.668 63.200 0.184 0.000 0.921 27 S HN 0.435 nan 8.310 nan 0.000 0.527 28 T N 2.949 117.452 114.554 -0.086 0.000 2.797 28 T HA 0.456 4.823 4.350 0.029 0.000 0.279 28 T C -1.114 173.348 174.700 -0.397 0.000 0.991 28 T CA -0.288 61.714 62.100 -0.163 0.000 0.979 28 T CB 0.439 69.262 68.868 -0.076 0.000 0.943 28 T HN 0.420 nan 8.240 nan 0.000 0.444 29 F N 4.660 124.319 119.950 -0.485 0.000 2.366 29 F HA 0.585 5.124 4.527 0.020 0.000 0.366 29 F C -1.084 174.511 175.800 -0.342 0.000 1.096 29 F CA -1.980 55.721 58.000 -0.499 0.000 1.060 29 F CB 0.195 38.856 39.000 -0.565 0.000 1.282 29 F HN 0.443 nan 8.300 nan 0.000 0.450 30 I N 7.192 127.513 120.570 -0.415 0.000 2.306 30 I HA 0.332 4.519 4.170 0.029 0.000 0.288 30 I C -0.659 175.095 176.117 -0.604 0.000 1.036 30 I CA -0.758 60.268 61.300 -0.456 0.000 1.221 30 I CB 1.321 39.167 38.000 -0.257 0.000 1.385 30 I HN 0.275 nan 8.210 nan 0.000 0.472 31 V N 5.669 125.125 119.914 -0.763 0.000 2.715 31 V HA 0.604 4.742 4.120 0.029 0.000 0.310 31 V C -0.267 175.573 176.094 -0.423 0.000 1.054 31 V CA -0.038 61.808 62.300 -0.757 0.000 0.928 31 V CB 2.559 33.647 31.823 -1.225 0.000 1.007 31 V HN 0.734 nan 8.190 nan 0.000 0.437 32 T N 4.620 118.974 114.554 -0.333 0.000 3.011 32 T HA 0.612 4.979 4.350 0.029 0.000 0.303 32 T C -0.577 174.009 174.700 -0.191 0.000 0.997 32 T CA -0.186 61.779 62.100 -0.225 0.000 1.007 32 T CB 1.435 70.209 68.868 -0.157 0.000 1.017 32 T HN 0.926 nan 8.240 nan 0.000 0.443 33 A N 2.676 125.374 122.820 -0.204 0.000 2.253 33 A HA 0.753 5.090 4.320 0.029 0.000 0.316 33 A C 0.809 178.390 177.584 -0.005 0.000 1.327 33 A CA -0.593 51.328 52.037 -0.194 0.000 0.917 33 A CB 0.114 18.800 19.000 -0.523 0.000 1.162 33 A HN 0.961 nan 8.150 nan 0.000 0.535 34 G N 0.751 109.613 108.800 0.104 0.000 2.527 34 G HA2 0.454 4.431 3.960 0.029 0.000 0.248 34 G HA3 0.454 4.431 3.960 0.029 0.000 0.248 34 G C 1.051 176.047 174.900 0.160 0.000 1.231 34 G CA 0.111 45.271 45.100 0.099 0.000 0.838 34 G HN 1.337 nan 8.290 nan 0.000 0.570 35 A N 0.670 123.541 122.820 0.085 0.000 2.178 35 A HA -0.042 4.296 4.320 0.029 0.000 0.218 35 A C 1.757 179.355 177.584 0.023 0.000 1.157 35 A CA 1.767 53.845 52.037 0.068 0.000 0.689 35 A CB -0.122 18.898 19.000 0.033 0.000 0.787 35 A HN 0.737 nan 8.150 nan 0.000 0.465 36 D N -2.297 118.108 120.400 0.009 0.000 2.363 36 D HA 0.257 4.914 4.640 0.029 0.000 0.214 36 D C 0.965 177.195 176.300 -0.116 0.000 1.093 36 D CA 0.739 54.714 54.000 -0.042 0.000 0.837 36 D CB -0.238 40.551 40.800 -0.018 0.000 0.948 36 D HN 0.671 nan 8.370 nan 0.000 0.507 37 G N 0.223 108.900 108.800 -0.204 0.000 2.131 37 G HA2 -0.066 3.911 3.960 0.029 0.000 0.223 37 G HA3 -0.066 3.911 3.960 0.029 0.000 0.223 37 G C 0.308 175.166 174.900 -0.070 0.000 0.990 37 G CA -0.022 44.752 45.100 -0.543 0.000 0.671 37 G HN 0.754 nan 8.290 nan 0.000 0.521 38 A N -0.434 122.477 122.820 0.153 0.000 2.295 38 A HA 0.893 5.230 4.320 0.029 0.000 0.318 38 A C -0.482 177.241 177.584 0.232 0.000 1.134 38 A CA -0.394 51.747 52.037 0.173 0.000 0.827 38 A CB 1.234 20.286 19.000 0.087 0.000 1.136 38 A HN 0.860 nan 8.150 nan 0.000 0.493 39 L N 1.439 122.747 121.223 0.141 0.000 2.385 39 L HA 0.697 5.054 4.340 0.029 0.000 0.273 39 L C 0.057 176.927 176.870 0.001 0.000 0.990 39 L CA 0.175 55.038 54.840 0.039 0.000 0.821 39 L CB 1.844 43.944 42.059 0.067 0.000 1.279 39 L HN 0.925 nan 8.230 nan 0.000 0.412 40 T N -0.062 114.450 114.554 -0.070 0.000 2.916 40 T HA 0.991 5.359 4.350 0.029 0.000 0.305 40 T C -0.165 174.455 174.700 -0.132 0.000 1.119 40 T CA -0.386 61.676 62.100 -0.064 0.000 1.008 40 T CB 2.402 71.245 68.868 -0.043 0.000 1.129 40 T HN 0.967 nan 8.240 nan 0.000 0.480 41 G N 0.270 109.010 108.800 -0.100 0.000 2.360 41 G HA2 0.495 4.472 3.960 0.029 0.000 0.276 41 G HA3 0.495 4.472 3.960 0.029 0.000 0.276 41 G C -1.376 173.494 174.900 -0.049 0.000 1.256 41 G CA -0.505 44.517 45.100 -0.130 0.000 0.890 41 G HN 0.848 nan 8.290 nan 0.000 0.486 42 T N -0.457 114.069 114.554 -0.047 0.000 2.908 42 T HA 0.682 5.049 4.350 0.029 0.000 0.290 42 T C -1.924 172.865 174.700 0.148 0.000 1.034 42 T CA -0.184 61.945 62.100 0.049 0.000 1.010 42 T CB 1.547 70.417 68.868 0.003 0.000 1.068 42 T HN 0.639 nan 8.240 nan 0.000 0.481 43 Y N 1.345 121.716 120.300 0.119 0.000 2.433 43 Y HA 0.529 5.096 4.550 0.029 0.000 0.337 43 Y C -0.653 175.429 175.900 0.303 0.000 1.026 43 Y CA -0.830 57.378 58.100 0.179 0.000 1.037 43 Y CB 1.686 40.227 38.460 0.135 0.000 1.245 43 Y HN 0.586 nan 8.280 nan 0.000 0.443 44 E N 3.207 123.490 120.200 0.138 0.000 2.191 44 E HA 0.409 4.776 4.350 0.029 0.000 0.263 44 E C -1.418 175.346 176.600 0.274 0.000 0.881 44 E CA -0.537 56.039 56.400 0.293 0.000 0.757 44 E CB 1.551 31.341 29.700 0.150 0.000 1.147 44 E HN 0.519 nan 8.360 nan 0.000 0.414 45 S N 2.336 118.309 115.700 0.456 0.000 2.480 45 S HA 0.437 4.925 4.470 0.029 0.000 0.286 45 S C 0.651 175.348 174.600 0.162 0.000 1.180 45 S CA -0.037 58.363 58.200 0.333 0.000 1.075 45 S CB 1.300 64.617 63.200 0.196 0.000 0.996 45 S HN 0.651 nan 8.310 nan 0.000 0.487 46 A N 3.903 126.796 122.820 0.121 0.000 2.167 46 A HA 0.345 4.682 4.320 0.029 0.000 0.214 46 A C 0.751 178.353 177.584 0.031 0.000 1.151 46 A CA 0.836 52.917 52.037 0.073 0.000 0.735 46 A CB -0.355 18.688 19.000 0.071 0.000 0.802 46 A HN 1.117 nan 8.150 nan 0.000 0.467 47 V N -5.888 114.027 119.914 0.003 0.000 3.160 47 V HA 0.887 5.024 4.120 0.029 0.000 0.310 47 V C 0.239 176.250 176.094 -0.138 0.000 1.181 47 V CA -0.371 61.898 62.300 -0.051 0.000 1.047 47 V CB 0.831 32.626 31.823 -0.046 0.000 1.068 47 V HN 1.913 nan 8.190 nan 0.000 0.441 48 G N 1.713 110.420 108.800 -0.154 0.000 2.698 48 G HA2 -0.184 3.793 3.960 0.029 0.000 0.225 48 G HA3 -0.184 3.793 3.960 0.029 0.000 0.225 48 G C -0.446 174.327 174.900 -0.212 0.000 1.345 48 G CA 0.137 45.097 45.100 -0.234 0.000 0.871 48 G HN 1.699 nan 8.290 nan 0.000 0.540 49 N N 1.403 119.949 118.700 -0.256 0.000 2.739 49 N HA 0.606 5.364 4.740 0.029 0.000 0.266 49 N C 0.179 175.591 175.510 -0.164 0.000 1.168 49 N CA 1.229 54.178 53.050 -0.168 0.000 1.055 49 N CB -0.353 38.048 38.487 -0.143 0.000 1.393 49 N HN 1.579 nan 8.380 nan 0.000 0.514 50 A N 1.939 124.721 122.820 -0.064 0.000 2.597 50 A HA 0.625 4.962 4.320 0.029 0.000 0.292 50 A C -1.532 176.171 177.584 0.199 0.000 1.057 50 A CA -0.892 51.209 52.037 0.108 0.000 0.674 50 A CB 1.085 20.035 19.000 -0.082 0.000 1.278 50 A HN 0.505 nan 8.150 nan 0.000 0.416 51 E N 0.665 121.085 120.200 0.368 0.000 2.363 51 E HA 0.653 5.020 4.350 0.029 0.000 0.281 51 E C -0.193 176.528 176.600 0.202 0.000 0.953 51 E CA -0.039 56.484 56.400 0.206 0.000 0.778 51 E CB 1.469 31.210 29.700 0.069 0.000 1.220 51 E HN 1.872 nan 8.360 nan 0.000 0.431 52 S N 0.518 116.279 115.700 0.101 0.000 3.633 52 S HA -0.188 4.300 4.470 0.029 0.000 0.637 52 S C -0.472 174.215 174.600 0.145 0.000 2.289 52 S CA 0.553 58.776 58.200 0.039 0.000 2.476 52 S CB -0.248 62.884 63.200 -0.114 0.000 0.330 52 S HN 0.686 nan 8.310 nan 0.000 1.787 53 R N 0.150 120.688 120.500 0.063 0.000 2.410 53 R HA 0.535 4.893 4.340 0.029 0.000 0.288 53 R C -1.042 175.238 176.300 -0.034 0.000 1.051 53 R CA -0.045 56.123 56.100 0.113 0.000 1.021 53 R CB 0.395 30.737 30.300 0.070 0.000 1.032 53 R HN 0.490 nan 8.270 nan 0.000 0.481 54 Y N -0.179 120.227 120.300 0.177 0.000 2.499 54 Y HA 0.259 4.825 4.550 0.027 0.000 0.347 54 Y C 0.106 176.041 175.900 0.058 0.000 0.987 54 Y CA -1.014 57.153 58.100 0.113 0.000 1.044 54 Y CB 1.834 40.343 38.460 0.082 0.000 1.245 54 Y HN 0.198 nan 8.280 nan 0.000 0.461 55 V N 4.640 124.648 119.914 0.156 0.000 2.649 55 V HA 0.321 4.458 4.120 0.029 0.000 0.292 55 V C -0.203 175.937 176.094 0.078 0.000 1.055 55 V CA -0.387 61.965 62.300 0.087 0.000 1.023 55 V CB 0.631 32.483 31.823 0.049 0.000 0.992 55 V HN 0.586 nan 8.190 nan 0.000 0.480 56 L N 2.641 123.912 121.223 0.080 0.000 2.333 56 L HA 1.042 5.400 4.340 0.029 0.000 0.263 56 L C -0.400 176.526 176.870 0.092 0.000 1.014 56 L CA -0.253 54.653 54.840 0.111 0.000 0.820 56 L CB 2.364 44.518 42.059 0.159 0.000 1.352 56 L HN 0.546 nan 8.230 nan 0.000 0.421 57 T N -0.277 114.363 114.554 0.143 0.000 2.932 57 T HA 0.862 5.229 4.350 0.029 0.000 0.318 57 T C -0.611 174.210 174.700 0.203 0.000 1.265 57 T CA 0.136 62.312 62.100 0.126 0.000 1.036 57 T CB 1.510 70.428 68.868 0.083 0.000 1.209 57 T HN 1.355 nan 8.240 nan 0.000 0.484 58 G N 2.466 111.381 108.800 0.192 0.000 2.561 58 G HA2 0.707 4.684 3.960 0.029 0.000 0.310 58 G HA3 0.707 4.684 3.960 0.029 0.000 0.310 58 G C -1.951 173.068 174.900 0.200 0.000 1.292 58 G CA -0.744 44.501 45.100 0.243 0.000 0.811 58 G HN 0.714 nan 8.290 nan 0.000 0.482 59 R N -1.294 119.339 120.500 0.220 0.000 2.836 59 R HA 0.660 5.017 4.340 0.029 0.000 0.269 59 R C -1.618 174.858 176.300 0.294 0.000 1.010 59 R CA -0.688 55.534 56.100 0.203 0.000 0.930 59 R CB 1.822 32.183 30.300 0.101 0.000 1.218 59 R HN 0.928 nan 8.270 nan 0.000 0.473 60 Y N -2.380 117.956 120.300 0.059 0.000 2.609 60 Y HA 0.370 4.939 4.550 0.031 0.000 0.336 60 Y C -0.974 174.949 175.900 0.040 0.000 1.129 60 Y CA -1.512 56.623 58.100 0.057 0.000 1.040 60 Y CB 0.978 39.463 38.460 0.042 0.000 1.310 60 Y HN 0.423 nan 8.280 nan 0.000 0.460 61 D N 1.689 122.076 120.400 -0.022 0.000 2.363 61 D HA 0.120 4.777 4.640 0.029 0.000 0.263 61 D C 0.570 176.771 176.300 -0.164 0.000 1.258 61 D CA 0.764 54.710 54.000 -0.089 0.000 0.907 61 D CB 0.846 41.676 40.800 0.051 0.000 1.107 61 D HN 0.680 nan 8.370 nan 0.000 0.495 62 S N 2.182 117.680 115.700 -0.338 0.000 2.597 62 S HA 0.391 4.879 4.470 0.029 0.000 0.224 62 S C 0.596 175.172 174.600 -0.039 0.000 0.955 62 S CA -0.283 57.771 58.200 -0.242 0.000 0.933 62 S CB 0.504 63.473 63.200 -0.384 0.000 0.788 62 S HN 0.458 nan 8.310 nan 0.000 0.488 63 A N 2.435 125.246 122.820 -0.016 0.000 3.474 63 A HA 0.551 4.888 4.320 0.029 0.000 0.251 63 A C -2.594 175.010 177.584 0.034 0.000 1.062 63 A CA -0.964 51.083 52.037 0.016 0.000 0.945 63 A CB 0.258 19.257 19.000 -0.002 0.000 1.296 63 A HN 0.397 nan 8.150 nan 0.000 0.592 64 P HA 0.545 nan 4.420 nan 0.000 0.277 64 P C 0.429 177.767 177.300 0.062 0.000 1.271 64 P CA -0.073 63.070 63.100 0.072 0.000 0.795 64 P CB 0.841 32.609 31.700 0.113 0.000 1.101 65 A N 0.561 123.417 122.820 0.058 0.000 2.492 65 A HA 0.286 4.623 4.320 0.029 0.000 0.236 65 A C 1.185 178.801 177.584 0.054 0.000 1.078 65 A CA 0.645 52.711 52.037 0.049 0.000 0.773 65 A CB -0.677 18.349 19.000 0.044 0.000 1.023 65 A HN 0.670 nan 8.150 nan 0.000 0.504 66 T N -2.375 112.206 114.554 0.044 0.000 3.085 66 T HA 0.148 4.515 4.350 0.029 0.000 0.264 66 T C 0.333 175.057 174.700 0.039 0.000 1.019 66 T CA 0.566 62.693 62.100 0.045 0.000 0.910 66 T CB -0.185 68.706 68.868 0.039 0.000 1.059 66 T HN 0.704 nan 8.240 nan 0.000 0.542 67 D N 1.435 121.857 120.400 0.036 0.000 2.363 67 D HA 0.262 4.919 4.640 0.029 0.000 0.226 67 D C 1.667 177.986 176.300 0.031 0.000 1.020 67 D CA 0.618 54.636 54.000 0.030 0.000 0.892 67 D CB -0.659 40.157 40.800 0.027 0.000 0.900 67 D HN 0.548 nan 8.370 nan 0.000 0.531 68 G N -1.003 107.820 108.800 0.038 0.000 2.148 68 G HA2 -0.227 3.750 3.960 0.029 0.000 0.203 68 G HA3 -0.227 3.750 3.960 0.029 0.000 0.203 68 G C 0.283 175.205 174.900 0.036 0.000 0.993 68 G CA 0.018 45.139 45.100 0.035 0.000 0.661 68 G HN 0.373 nan 8.290 nan 0.000 0.518 69 S N -0.004 115.722 115.700 0.044 0.000 2.614 69 S HA 0.607 5.094 4.470 0.029 0.000 0.265 69 S C 1.142 175.779 174.600 0.062 0.000 1.303 69 S CA 0.244 58.472 58.200 0.047 0.000 1.000 69 S CB 1.229 64.459 63.200 0.049 0.000 0.935 69 S HN 1.225 nan 8.310 nan 0.000 0.551 70 G N 0.427 109.265 108.800 0.063 0.000 2.562 70 G HA2 0.438 4.415 3.960 0.029 0.000 0.275 70 G HA3 0.438 4.415 3.960 0.029 0.000 0.275 70 G C -0.700 174.285 174.900 0.142 0.000 1.196 70 G CA -0.458 44.693 45.100 0.085 0.000 0.908 70 G HN 0.564 nan 8.290 nan 0.000 0.524 71 T N 0.871 115.560 114.554 0.226 0.000 2.744 71 T HA 0.536 4.903 4.350 0.029 0.000 0.291 71 T C 0.652 175.487 174.700 0.225 0.000 0.957 71 T CA 0.006 62.254 62.100 0.247 0.000 1.002 71 T CB 1.086 70.147 68.868 0.323 0.000 0.919 71 T HN 0.809 nan 8.240 nan 0.000 0.468 72 A N 4.112 127.039 122.820 0.178 0.000 2.462 72 A HA 0.712 5.049 4.320 0.029 0.000 0.243 72 A C -0.016 177.693 177.584 0.209 0.000 1.076 72 A CA -0.327 51.808 52.037 0.163 0.000 0.773 72 A CB -0.251 18.819 19.000 0.117 0.000 1.010 72 A HN 0.957 nan 8.150 nan 0.000 0.493 73 L N -1.134 120.214 121.223 0.209 0.000 2.838 73 L HA 0.982 5.339 4.340 0.029 0.000 0.266 73 L C -0.325 176.693 176.870 0.246 0.000 1.040 73 L CA -0.321 54.675 54.840 0.260 0.000 0.906 73 L CB 1.594 43.823 42.059 0.284 0.000 1.501 73 L HN 1.260 nan 8.230 nan 0.000 0.407 74 G N -0.538 108.443 108.800 0.303 0.000 2.667 74 G HA2 0.630 4.607 3.960 0.029 0.000 0.294 74 G HA3 0.630 4.607 3.960 0.029 0.000 0.294 74 G C -2.457 172.677 174.900 0.390 0.000 1.467 74 G CA -0.111 45.135 45.100 0.242 0.000 0.852 74 G HN 1.522 nan 8.290 nan 0.000 0.521 75 W N -0.152 121.223 121.300 0.124 0.000 3.066 75 W HA 0.804 5.468 4.660 0.006 0.000 0.330 75 W C -1.159 175.464 176.519 0.173 0.000 1.253 75 W CA -1.178 56.233 57.345 0.110 0.000 1.187 75 W CB 0.966 30.464 29.460 0.063 0.000 1.434 75 W HN 0.621 nan 8.180 nan 0.000 0.572 76 T N 1.725 116.463 114.554 0.308 0.000 2.907 76 T HA 0.694 5.061 4.350 0.029 0.000 0.292 76 T C -1.511 173.283 174.700 0.156 0.000 1.043 76 T CA -0.698 61.488 62.100 0.143 0.000 1.003 76 T CB 1.918 70.821 68.868 0.058 0.000 1.084 76 T HN 0.486 nan 8.240 nan 0.000 0.483 77 V N 1.669 121.557 119.914 -0.042 0.000 2.612 77 V HA 0.707 4.845 4.120 0.029 0.000 0.301 77 V C -0.387 175.327 176.094 -0.632 0.000 1.059 77 V CA -1.014 61.081 62.300 -0.342 0.000 0.886 77 V CB 1.664 33.123 31.823 -0.607 0.000 1.007 77 V HN 1.121 nan 8.190 nan 0.000 0.426 78 A N 3.864 126.430 122.820 -0.423 0.000 2.260 78 A HA 0.590 4.928 4.320 0.029 0.000 0.308 78 A C -0.485 176.905 177.584 -0.324 0.000 1.254 78 A CA -0.422 51.422 52.037 -0.322 0.000 0.874 78 A CB 0.221 19.170 19.000 -0.084 0.000 1.153 78 A HN 0.942 nan 8.150 nan 0.000 0.527 79 W N 2.885 124.152 121.300 -0.055 0.000 1.830 79 W HA 0.251 4.933 4.660 0.038 0.000 0.461 79 W C 0.881 177.481 176.519 0.135 0.000 0.613 79 W CA 0.072 57.304 57.345 -0.188 0.000 2.422 79 W CB 0.121 29.412 29.460 -0.283 0.000 1.059 79 W HN 0.595 nan 8.180 nan 0.000 0.479 80 K N 2.921 123.589 120.400 0.445 0.000 2.471 80 K HA 0.254 4.591 4.320 0.029 0.000 0.252 80 K C -0.622 176.156 176.600 0.297 0.000 0.938 80 K CA -0.498 56.002 56.287 0.355 0.000 0.796 80 K CB 1.009 33.608 32.500 0.164 0.000 1.161 80 K HN 0.182 nan 8.250 nan 0.000 0.425 81 N N 1.804 120.589 118.700 0.140 0.000 3.316 81 N HA 0.122 4.879 4.740 0.029 0.000 0.300 81 N C -0.102 175.340 175.510 -0.114 0.000 1.567 81 N CA -0.691 52.304 53.050 -0.092 0.000 0.821 81 N CB 0.044 38.277 38.487 -0.423 0.000 1.748 81 N HN 0.527 nan 8.380 nan 0.000 0.603 82 N N -1.761 116.781 118.700 -0.262 0.000 2.443 82 N HA -0.014 4.743 4.740 0.029 0.000 0.184 82 N C 0.190 175.412 175.510 -0.481 0.000 1.037 82 N CA 1.290 54.087 53.050 -0.422 0.000 0.896 82 N CB -0.187 37.920 38.487 -0.633 0.000 0.959 82 N HN 0.443 nan 8.380 nan 0.000 0.442 83 Y N -0.613 119.662 120.300 -0.040 0.000 2.507 83 Y HA 0.306 4.872 4.550 0.028 0.000 0.263 83 Y C 0.811 176.725 175.900 0.023 0.000 1.093 83 Y CA -0.169 57.926 58.100 -0.009 0.000 1.285 83 Y CB 0.444 38.896 38.460 -0.013 0.000 1.115 83 Y HN -0.070 nan 8.280 nan 0.000 0.533 84 R N -0.343 120.259 120.500 0.169 0.000 2.765 84 R HA 0.298 4.655 4.340 0.029 0.000 0.277 84 R C -2.205 174.185 176.300 0.150 0.000 1.028 84 R CA -0.811 55.376 56.100 0.145 0.000 0.860 84 R CB 0.922 31.319 30.300 0.161 0.000 1.270 84 R HN -0.046 nan 8.270 nan 0.000 0.484 85 N N -0.060 118.665 118.700 0.042 0.000 2.461 85 N HA 0.446 5.203 4.740 0.029 0.000 0.284 85 N C -0.448 174.924 175.510 -0.229 0.000 1.049 85 N CA 0.085 53.091 53.050 -0.073 0.000 0.889 85 N CB 2.247 40.608 38.487 -0.209 0.000 1.365 85 N HN 0.693 nan 8.380 nan 0.000 0.499 86 A N 2.142 124.914 122.820 -0.081 0.000 2.178 86 A HA 0.115 4.452 4.320 0.029 0.000 0.211 86 A C -0.039 177.518 177.584 -0.046 0.000 1.157 86 A CA 0.379 52.371 52.037 -0.075 0.000 0.780 86 A CB -0.468 18.520 19.000 -0.019 0.000 0.828 86 A HN 0.826 nan 8.150 nan 0.000 0.476 87 H N 0.240 119.380 119.070 0.116 0.000 2.827 87 H HA -0.130 4.443 4.556 0.027 0.000 0.330 87 H C -0.084 175.298 175.328 0.091 0.000 1.236 87 H CA 0.768 56.869 56.048 0.088 0.000 1.165 87 H CB -2.215 27.579 29.762 0.054 0.000 1.532 87 H HN 0.822 nan 8.280 nan 0.000 0.434 88 S N -1.587 114.249 115.700 0.227 0.000 2.565 88 S HA 0.911 5.398 4.470 0.029 0.000 0.269 88 S C -0.683 174.108 174.600 0.318 0.000 1.153 88 S CA -0.444 57.904 58.200 0.246 0.000 0.835 88 S CB 3.152 66.475 63.200 0.206 0.000 1.122 88 S HN 0.994 nan 8.310 nan 0.000 0.462 89 A N 0.833 123.783 122.820 0.216 0.000 2.515 89 A HA 0.894 5.232 4.320 0.029 0.000 0.298 89 A C -0.603 176.995 177.584 0.024 0.000 1.059 89 A CA -0.736 51.306 52.037 0.007 0.000 0.698 89 A CB 1.878 20.854 19.000 -0.040 0.000 1.289 89 A HN 0.863 nan 8.150 nan 0.000 0.404 90 T N 1.568 116.040 114.554 -0.137 0.000 2.876 90 T HA 0.738 5.105 4.350 0.029 0.000 0.289 90 T C -0.379 174.048 174.700 -0.455 0.000 1.014 90 T CA -0.039 61.859 62.100 -0.336 0.000 0.986 90 T CB 1.523 70.024 68.868 -0.611 0.000 1.021 90 T HN 1.104 nan 8.240 nan 0.000 0.458 91 T N 0.249 114.531 114.554 -0.454 0.000 2.824 91 T HA 0.607 4.974 4.350 0.029 0.000 0.282 91 T C -1.038 173.378 174.700 -0.474 0.000 0.993 91 T CA -0.834 61.059 62.100 -0.344 0.000 0.967 91 T CB 1.070 69.840 68.868 -0.165 0.000 0.960 91 T HN 0.523 nan 8.240 nan 0.000 0.441 92 W N 2.368 123.285 121.300 -0.639 0.000 2.376 92 W HA 0.545 5.214 4.660 0.015 0.000 0.312 92 W C 0.185 176.386 176.519 -0.530 0.000 1.060 92 W CA -0.794 56.131 57.345 -0.700 0.000 1.221 92 W CB 1.955 30.450 29.460 -1.608 0.000 1.281 92 W HN 0.743 nan 8.180 nan 0.000 0.456 93 S N 2.643 118.304 115.700 -0.066 0.000 2.478 93 S HA 0.888 5.375 4.470 0.029 0.000 0.312 93 S C -0.081 174.552 174.600 0.054 0.000 1.094 93 S CA 0.007 58.202 58.200 -0.008 0.000 1.081 93 S CB 1.372 64.566 63.200 -0.011 0.000 1.007 93 S HN 0.730 nan 8.310 nan 0.000 0.475 94 G N 2.787 111.644 108.800 0.096 0.000 2.435 94 G HA2 0.512 4.489 3.960 0.029 0.000 0.296 94 G HA3 0.512 4.489 3.960 0.029 0.000 0.296 94 G C -2.001 172.988 174.900 0.148 0.000 1.240 94 G CA -0.590 44.586 45.100 0.127 0.000 0.872 94 G HN 0.914 nan 8.290 nan 0.000 0.480 95 Q N -1.318 118.575 119.800 0.155 0.000 2.456 95 Q HA 0.638 4.996 4.340 0.029 0.000 0.284 95 Q C -1.924 174.187 176.000 0.185 0.000 1.061 95 Q CA -1.058 54.844 55.803 0.165 0.000 0.799 95 Q CB 2.662 31.475 28.738 0.124 0.000 1.445 95 Q HN 0.760 nan 8.270 nan 0.000 0.411 96 Y N 1.188 121.528 120.300 0.067 0.000 2.323 96 Y HA 0.587 5.155 4.550 0.030 0.000 0.331 96 Y C -1.508 174.437 175.900 0.075 0.000 1.092 96 Y CA -0.534 57.590 58.100 0.040 0.000 1.150 96 Y CB 1.526 39.997 38.460 0.019 0.000 1.200 96 Y HN 0.487 nan 8.280 nan 0.000 0.472 97 V N 6.512 126.079 119.914 -0.578 0.000 2.531 97 V HA 0.613 4.750 4.120 0.029 0.000 0.301 97 V C 0.323 176.038 176.094 -0.631 0.000 1.034 97 V CA -0.391 61.636 62.300 -0.455 0.000 0.865 97 V CB 1.334 33.066 31.823 -0.153 0.000 0.995 97 V HN 1.063 nan 8.190 nan 0.000 0.424 98 G N 2.134 110.664 108.800 -0.451 0.000 2.511 98 G HA2 0.839 4.816 3.960 0.029 0.000 0.316 98 G HA3 0.839 4.816 3.960 0.029 0.000 0.316 98 G C 0.080 174.944 174.900 -0.060 0.000 1.210 98 G CA -0.018 44.946 45.100 -0.226 0.000 0.969 98 G HN 1.538 nan 8.290 nan 0.000 0.492 99 G N -2.013 106.792 108.800 0.009 0.000 2.343 99 G HA2 0.440 4.417 3.960 0.029 0.000 0.465 99 G HA3 0.440 4.417 3.960 0.029 0.000 0.465 99 G C 0.952 175.872 174.900 0.034 0.000 1.282 99 G CA 0.447 45.560 45.100 0.022 0.000 0.996 99 G HN 1.678 nan 8.290 nan 0.000 0.521 100 A N -0.438 122.399 122.820 0.029 0.000 1.927 100 A HA 0.090 4.427 4.320 0.029 0.000 0.220 100 A C 1.276 178.883 177.584 0.038 0.000 1.185 100 A CA 2.608 54.663 52.037 0.030 0.000 0.639 100 A CB -0.296 18.718 19.000 0.024 0.000 0.820 100 A HN 0.860 nan 8.150 nan 0.000 0.451 101 E N -0.312 119.913 120.200 0.041 0.000 2.173 101 E HA 0.540 4.907 4.350 0.029 0.000 0.249 101 E C -0.580 176.063 176.600 0.072 0.000 0.923 101 E CA -0.281 56.156 56.400 0.061 0.000 0.754 101 E CB 0.816 30.551 29.700 0.060 0.000 1.177 101 E HN 0.482 nan 8.360 nan 0.000 0.430 102 A N 4.654 127.538 122.820 0.106 0.000 2.409 102 A HA 0.519 4.857 4.320 0.029 0.000 0.262 102 A C -0.204 177.574 177.584 0.323 0.000 1.113 102 A CA -0.221 51.907 52.037 0.151 0.000 0.790 102 A CB 0.305 19.449 19.000 0.240 0.000 1.046 102 A HN 0.641 nan 8.150 nan 0.000 0.496 103 R N 1.679 122.310 120.500 0.219 0.000 2.774 103 R HA 0.697 5.055 4.340 0.029 0.000 0.272 103 R C -1.610 174.750 176.300 0.099 0.000 1.000 103 R CA -0.798 55.468 56.100 0.277 0.000 0.906 103 R CB 1.604 32.011 30.300 0.179 0.000 1.227 103 R HN 0.529 nan 8.270 nan 0.000 0.468 104 I N 1.908 122.535 120.570 0.095 0.000 2.382 104 I HA 0.283 4.471 4.170 0.029 0.000 0.286 104 I C -0.777 175.503 176.117 0.272 0.000 1.002 104 I CA -1.018 60.338 61.300 0.093 0.000 1.135 104 I CB 1.676 39.608 38.000 -0.113 0.000 1.288 104 I HN 0.388 nan 8.210 nan 0.000 0.448 105 N N 5.192 124.017 118.700 0.210 0.000 2.422 105 N HA 0.446 5.203 4.740 0.029 0.000 0.266 105 N C -0.298 175.356 175.510 0.241 0.000 1.007 105 N CA -0.196 52.978 53.050 0.207 0.000 0.941 105 N CB 1.989 40.552 38.487 0.127 0.000 1.115 105 N HN 0.666 nan 8.380 nan 0.000 0.492 106 T N -1.104 113.631 114.554 0.301 0.000 2.901 106 T HA 0.483 4.850 4.350 0.029 0.000 0.293 106 T C -0.646 174.194 174.700 0.233 0.000 1.084 106 T CA -0.935 61.344 62.100 0.299 0.000 1.008 106 T CB 2.163 71.320 68.868 0.481 0.000 1.170 106 T HN 0.241 nan 8.240 nan 0.000 0.509 107 Q N 1.010 120.884 119.800 0.123 0.000 2.342 107 Q HA 0.503 4.860 4.340 0.029 0.000 0.267 107 Q C -1.088 174.878 176.000 -0.057 0.000 1.038 107 Q CA -0.897 54.882 55.803 -0.041 0.000 0.832 107 Q CB 2.591 31.271 28.738 -0.096 0.000 1.323 107 Q HN 0.857 nan 8.270 nan 0.000 0.448 108 W N 1.881 123.072 121.300 -0.181 0.000 2.962 108 W HA 0.718 5.391 4.660 0.022 0.000 0.341 108 W C -1.937 174.380 176.519 -0.337 0.000 1.155 108 W CA -1.050 56.042 57.345 -0.422 0.000 1.165 108 W CB 0.801 29.742 29.460 -0.865 0.000 1.435 108 W HN 0.405 nan 8.180 nan 0.000 0.546 109 L N 3.586 124.821 121.223 0.019 0.000 2.356 109 L HA 0.417 4.774 4.340 0.029 0.000 0.277 109 L C -0.913 175.977 176.870 0.033 0.000 0.996 109 L CA -1.016 53.837 54.840 0.022 0.000 0.822 109 L CB 1.830 43.850 42.059 -0.064 0.000 1.256 109 L HN 0.281 nan 8.230 nan 0.000 0.413 110 L N 3.258 124.554 121.223 0.121 0.000 2.316 110 L HA 0.585 4.942 4.340 0.029 0.000 0.280 110 L C -0.467 176.417 176.870 0.024 0.000 1.006 110 L CA 0.247 55.106 54.840 0.032 0.000 0.836 110 L CB 1.564 43.624 42.059 0.002 0.000 1.221 110 L HN 0.447 nan 8.230 nan 0.000 0.418 111 T N 3.134 117.697 114.554 0.014 0.000 2.824 111 T HA 0.595 4.962 4.350 0.029 0.000 0.280 111 T C -0.113 174.605 174.700 0.030 0.000 0.995 111 T CA -0.382 61.725 62.100 0.011 0.000 1.009 111 T CB 1.247 70.116 68.868 0.002 0.000 0.955 111 T HN 0.649 nan 8.240 nan 0.000 0.452 112 S N 1.240 116.949 115.700 0.014 0.000 2.549 112 S HA 0.645 5.132 4.470 0.029 0.000 0.297 112 S C 0.676 175.290 174.600 0.025 0.000 1.115 112 S CA -0.858 57.360 58.200 0.030 0.000 1.059 112 S CB 1.377 64.581 63.200 0.007 0.000 1.046 112 S HN 0.915 nan 8.310 nan 0.000 0.506 113 G N 2.104 110.931 108.800 0.046 0.000 2.334 113 G HA2 0.441 4.418 3.960 0.029 0.000 0.261 113 G HA3 0.441 4.418 3.960 0.029 0.000 0.261 113 G C 0.131 175.029 174.900 -0.004 0.000 1.257 113 G CA -0.132 44.978 45.100 0.017 0.000 0.935 113 G HN 0.694 nan 8.290 nan 0.000 0.480 114 T N -0.920 113.627 114.554 -0.012 0.000 2.864 114 T HA 0.745 5.112 4.350 0.029 0.000 0.289 114 T C 0.511 175.204 174.700 -0.012 0.000 1.082 114 T CA -0.173 61.916 62.100 -0.017 0.000 1.009 114 T CB 1.482 70.334 68.868 -0.026 0.000 1.234 114 T HN 0.775 nan 8.240 nan 0.000 0.526 115 T N -0.863 113.687 114.554 -0.007 0.000 2.788 115 T HA 0.335 4.703 4.350 0.029 0.000 0.287 115 T C 1.065 175.774 174.700 0.016 0.000 1.007 115 T CA -0.570 61.531 62.100 0.002 0.000 1.005 115 T CB 0.502 69.374 68.868 0.007 0.000 1.012 115 T HN 0.633 nan 8.240 nan 0.000 0.530 116 E N 0.513 120.724 120.200 0.019 0.000 2.204 116 E HA -0.125 4.242 4.350 0.029 0.000 0.195 116 E C 2.303 178.935 176.600 0.053 0.000 0.990 116 E CA 1.308 57.726 56.400 0.030 0.000 0.821 116 E CB -0.529 29.184 29.700 0.022 0.000 0.750 116 E HN 0.818 nan 8.360 nan 0.000 0.477 117 A N 1.289 124.142 122.820 0.055 0.000 1.929 117 A HA -0.098 4.239 4.320 0.029 0.000 0.216 117 A C 1.645 179.320 177.584 0.151 0.000 1.176 117 A CA 0.938 53.027 52.037 0.087 0.000 0.628 117 A CB -0.056 18.984 19.000 0.067 0.000 0.816 117 A HN 0.093 nan 8.150 nan 0.000 0.444 118 N N -0.144 118.611 118.700 0.092 0.000 2.268 118 N HA 0.246 5.003 4.740 0.029 0.000 0.204 118 N C 1.283 176.770 175.510 -0.037 0.000 1.124 118 N CA 0.737 53.808 53.050 0.036 0.000 0.838 118 N CB 0.190 38.662 38.487 -0.025 0.000 0.994 118 N HN 0.426 nan 8.380 nan 0.000 0.489 119 A N 0.707 123.558 122.820 0.051 0.000 2.019 119 A HA -0.136 4.201 4.320 0.029 0.000 0.219 119 A C 1.766 179.369 177.584 0.033 0.000 1.164 119 A CA 0.763 52.817 52.037 0.027 0.000 0.644 119 A CB -0.899 18.133 19.000 0.053 0.000 0.805 119 A HN 0.414 nan 8.150 nan 0.000 0.449 120 F N 1.175 121.121 119.950 -0.006 0.000 2.365 120 F HA -0.014 4.530 4.527 0.029 0.000 0.300 120 F C 1.371 177.167 175.800 -0.008 0.000 1.090 120 F CA 1.272 59.268 58.000 -0.008 0.000 1.408 120 F CB -0.140 38.855 39.000 -0.008 0.000 1.060 120 F HN 0.261 nan 8.300 nan 0.000 0.534 121 K N 0.875 120.803 120.400 -0.787 0.000 2.814 121 K HA 0.292 4.629 4.320 0.029 0.000 0.213 121 K C 0.846 177.277 176.600 -0.282 0.000 1.113 121 K CA 0.509 56.429 56.287 -0.611 0.000 1.145 121 K CB -0.063 31.941 32.500 -0.827 0.000 0.948 121 K HN 0.299 nan 8.250 nan 0.000 0.464 122 S N -0.480 115.120 115.700 -0.167 0.000 2.503 122 S HA 0.034 4.521 4.470 0.029 0.000 0.217 122 S C 0.393 174.959 174.600 -0.057 0.000 0.999 122 S CA -0.022 58.123 58.200 -0.091 0.000 0.914 122 S CB 0.076 63.245 63.200 -0.050 0.000 0.782 122 S HN 0.207 nan 8.310 nan 0.000 0.520 123 T N 2.421 116.943 114.554 -0.054 0.000 2.840 123 T HA 0.578 4.945 4.350 0.029 0.000 0.287 123 T C -0.820 173.865 174.700 -0.024 0.000 0.991 123 T CA -0.542 61.542 62.100 -0.028 0.000 0.964 123 T CB 1.452 70.305 68.868 -0.024 0.000 0.954 123 T HN 0.190 nan 8.240 nan 0.000 0.438 124 L N 2.948 124.180 121.223 0.016 0.000 2.343 124 L HA 0.811 5.168 4.340 0.029 0.000 0.275 124 L C -0.083 176.778 176.870 -0.015 0.000 1.056 124 L CA -0.915 53.947 54.840 0.036 0.000 0.804 124 L CB 1.561 43.704 42.059 0.140 0.000 1.203 124 L HN 0.333 nan 8.230 nan 0.000 0.440 125 V N 1.524 121.303 119.914 -0.225 0.000 2.914 125 V HA 0.997 5.135 4.120 0.029 0.000 0.314 125 V C -0.152 175.354 176.094 -0.980 0.000 1.084 125 V CA 0.193 62.156 62.300 -0.563 0.000 0.963 125 V CB 1.857 33.472 31.823 -0.347 0.000 1.025 125 V HN 0.865 nan 8.190 nan 0.000 0.432 126 G N 3.524 111.295 108.800 -1.714 0.000 2.570 126 G HA2 0.661 4.638 3.960 0.029 0.000 0.310 126 G HA3 0.661 4.638 3.960 0.029 0.000 0.310 126 G C -1.551 172.626 174.900 -1.204 0.000 1.266 126 G CA -0.081 44.155 45.100 -1.440 0.000 0.825 126 G HN 1.582 nan 8.290 nan 0.000 0.483 127 H N -1.408 117.314 119.070 -0.579 0.000 2.974 127 H HA 0.768 5.340 4.556 0.027 0.000 0.366 127 H C -2.027 173.461 175.328 0.267 0.000 1.155 127 H CA -0.947 55.014 56.048 -0.145 0.000 1.186 127 H CB 2.452 32.154 29.762 -0.100 0.000 1.799 127 H HN 0.329 nan 8.280 nan 0.000 0.541 128 D N 1.501 122.152 120.400 0.417 0.000 2.575 128 D HA 0.429 5.087 4.640 0.029 0.000 0.236 128 D C -0.637 175.694 176.300 0.052 0.000 1.075 128 D CA -0.528 53.597 54.000 0.208 0.000 0.860 128 D CB 2.387 43.317 40.800 0.217 0.000 1.475 128 D HN 0.653 nan 8.370 nan 0.000 0.474 129 T N 1.344 115.812 114.554 -0.144 0.000 2.809 129 T HA 0.504 4.871 4.350 0.029 0.000 0.284 129 T C -0.530 174.054 174.700 -0.193 0.000 0.992 129 T CA -0.490 61.587 62.100 -0.039 0.000 0.957 129 T CB 0.311 69.223 68.868 0.073 0.000 0.942 129 T HN 0.064 nan 8.240 nan 0.000 0.439 130 F N 2.527 122.616 119.950 0.233 0.000 2.436 130 F HA 0.645 5.192 4.527 0.034 0.000 0.340 130 F C 1.133 177.224 175.800 0.484 0.000 1.113 130 F CA -0.619 57.569 58.000 0.313 0.000 1.022 130 F CB 1.871 40.985 39.000 0.190 0.000 1.128 130 F HN 0.603 nan 8.300 nan 0.000 0.466 131 T N -0.513 114.483 114.554 0.737 0.000 2.838 131 T HA 0.628 4.995 4.350 0.029 0.000 0.292 131 T C -0.725 174.273 174.700 0.498 0.000 1.113 131 T CA -1.251 61.242 62.100 0.654 0.000 1.008 131 T CB 2.150 71.230 68.868 0.353 0.000 1.259 131 T HN 0.442 nan 8.240 nan 0.000 0.520 132 K N 0.000 120.490 120.400 0.150 0.000 2.780 132 K HA 0.000 4.337 4.320 0.029 0.000 0.191 132 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 132 K CB 0.000 32.306 32.500 -0.322 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543