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 1swr_1_C DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAAKSTLV GHDTFTKV 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 3.976 3.960 0.026 0.000 0.244 16 G C 0.000 174.722 174.900 -0.296 0.000 0.946 16 G CA 0.000 45.041 45.100 -0.098 0.000 0.502 17 I N 0.451 120.690 120.570 -0.551 0.000 2.480 17 I HA 0.004 4.189 4.170 0.026 0.000 0.251 17 I C 1.428 177.460 176.117 -0.143 0.000 1.124 17 I CA 0.755 61.774 61.300 -0.469 0.000 1.444 17 I CB -0.118 37.456 38.000 -0.709 0.000 1.098 17 I HN 0.088 nan 8.210 nan 0.000 0.428 18 T N 1.809 116.230 114.554 -0.223 0.000 2.946 18 T HA 0.406 4.771 4.350 0.026 0.000 0.311 18 T C 0.347 174.932 174.700 -0.193 0.000 1.063 18 T CA 0.763 62.741 62.100 -0.204 0.000 1.139 18 T CB 0.829 69.582 68.868 -0.191 0.000 0.994 18 T HN 0.668 nan 8.240 nan 0.000 0.547 19 G N 1.822 110.464 108.800 -0.263 0.000 2.325 19 G HA2 0.208 4.184 3.960 0.026 0.000 0.285 19 G HA3 0.208 4.184 3.960 0.026 0.000 0.285 19 G C -0.890 173.717 174.900 -0.488 0.000 1.303 19 G CA -0.979 43.892 45.100 -0.382 0.000 0.970 19 G HN 0.704 nan 8.290 nan 0.000 0.490 20 T N 1.054 115.267 114.554 -0.569 0.000 2.743 20 T HA 0.586 4.951 4.350 0.026 0.000 0.292 20 T C -0.919 173.336 174.700 -0.743 0.000 0.972 20 T CA 0.220 61.981 62.100 -0.565 0.000 0.967 20 T CB 0.484 69.096 68.868 -0.426 0.000 0.926 20 T HN 0.457 nan 8.240 nan 0.000 0.459 21 W N 2.243 123.219 121.300 -0.539 0.000 2.706 21 W HA 0.665 5.344 4.660 0.032 0.000 0.346 21 W C -0.963 175.338 176.519 -0.362 0.000 1.071 21 W CA -0.990 56.194 57.345 -0.268 0.000 1.206 21 W CB 1.081 30.546 29.460 0.008 0.000 1.413 21 W HN 0.541 nan 8.180 nan 0.000 0.542 22 Y N 1.716 122.322 120.300 0.510 0.000 2.462 22 Y HA 0.338 4.905 4.550 0.029 0.000 0.346 22 Y C 0.374 176.465 175.900 0.318 0.000 0.976 22 Y CA -1.399 56.924 58.100 0.371 0.000 1.044 22 Y CB 1.224 39.791 38.460 0.179 0.000 1.230 22 Y HN 0.429 nan 8.280 nan 0.000 0.455 23 N N 0.550 119.389 118.700 0.231 0.000 2.491 23 N HA 0.084 4.839 4.740 0.026 0.000 0.279 23 N C 0.812 176.330 175.510 0.014 0.000 1.236 23 N CA -0.742 52.198 53.050 -0.183 0.000 0.982 23 N CB 0.442 38.512 38.487 -0.695 0.000 1.194 23 N HN 0.663 nan 8.380 nan 0.000 0.582 24 Q N -0.214 119.571 119.800 -0.025 0.000 2.364 24 Q HA -0.062 4.293 4.340 0.026 0.000 0.209 24 Q C 0.996 177.018 176.000 0.035 0.000 0.977 24 Q CA 1.363 57.182 55.803 0.027 0.000 0.885 24 Q CB -0.581 28.172 28.738 0.025 0.000 0.941 24 Q HN 0.756 nan 8.270 nan 0.000 0.464 25 L N -0.232 121.016 121.223 0.041 0.000 2.509 25 L HA 0.196 4.551 4.340 0.026 0.000 0.222 25 L C 1.242 178.155 176.870 0.073 0.000 1.123 25 L CA 0.489 55.363 54.840 0.057 0.000 0.856 25 L CB -0.269 41.833 42.059 0.072 0.000 0.985 25 L HN 0.466 nan 8.230 nan 0.000 0.456 26 G N -0.089 108.769 108.800 0.096 0.000 2.136 26 G HA2 -0.260 3.715 3.960 0.026 0.000 0.242 26 G HA3 -0.260 3.715 3.960 0.026 0.000 0.242 26 G C 0.270 175.276 174.900 0.176 0.000 0.989 26 G CA 0.296 45.467 45.100 0.117 0.000 0.682 26 G HN 0.328 nan 8.290 nan 0.000 0.522 27 S N 0.011 115.821 115.700 0.184 0.000 2.593 27 S HA 0.584 5.070 4.470 0.026 0.000 0.269 27 S C 0.456 175.145 174.600 0.149 0.000 1.334 27 S CA 0.451 58.745 58.200 0.157 0.000 1.015 27 S CB 1.396 64.723 63.200 0.212 0.000 0.912 27 S HN 0.439 nan 8.310 nan 0.000 0.541 28 T N 2.869 117.392 114.554 -0.052 0.000 2.786 28 T HA 0.427 4.793 4.350 0.026 0.000 0.283 28 T C -1.196 173.313 174.700 -0.319 0.000 0.992 28 T CA -0.277 61.758 62.100 -0.109 0.000 0.954 28 T CB 0.301 69.159 68.868 -0.017 0.000 0.934 28 T HN 0.433 nan 8.240 nan 0.000 0.440 29 F N 5.262 124.959 119.950 -0.422 0.000 2.359 29 F HA 0.579 5.116 4.527 0.018 0.000 0.369 29 F C -1.027 174.586 175.800 -0.310 0.000 1.084 29 F CA -2.120 55.611 58.000 -0.448 0.000 1.096 29 F CB 0.061 38.752 39.000 -0.515 0.000 1.335 29 F HN 0.440 nan 8.300 nan 0.000 0.457 30 I N 7.013 127.351 120.570 -0.386 0.000 2.307 30 I HA 0.410 4.596 4.170 0.026 0.000 0.289 30 I C -0.652 175.143 176.117 -0.536 0.000 1.021 30 I CA -0.821 60.224 61.300 -0.426 0.000 1.224 30 I CB 1.383 39.236 38.000 -0.245 0.000 1.376 30 I HN 0.320 nan 8.210 nan 0.000 0.470 31 V N 5.468 124.992 119.914 -0.649 0.000 2.962 31 V HA 0.604 4.740 4.120 0.026 0.000 0.313 31 V C -0.528 175.340 176.094 -0.377 0.000 1.099 31 V CA -0.040 61.895 62.300 -0.609 0.000 0.971 31 V CB 2.774 33.967 31.823 -1.051 0.000 1.028 31 V HN 0.719 nan 8.190 nan 0.000 0.430 32 T N 5.096 119.481 114.554 -0.281 0.000 2.840 32 T HA 0.688 5.054 4.350 0.026 0.000 0.287 32 T C -0.378 174.212 174.700 -0.183 0.000 0.991 32 T CA 0.044 62.021 62.100 -0.206 0.000 0.964 32 T CB 1.341 70.127 68.868 -0.138 0.000 0.954 32 T HN 1.103 nan 8.240 nan 0.000 0.438 33 A N 2.974 125.658 122.820 -0.227 0.000 2.260 33 A HA 0.735 5.071 4.320 0.026 0.000 0.312 33 A C 0.823 178.405 177.584 -0.004 0.000 1.321 33 A CA -0.575 51.320 52.037 -0.237 0.000 0.928 33 A CB 0.058 18.628 19.000 -0.717 0.000 1.158 33 A HN 0.920 nan 8.150 nan 0.000 0.542 34 G N 0.442 109.322 108.800 0.134 0.000 2.562 34 G HA2 0.484 4.459 3.960 0.026 0.000 0.275 34 G HA3 0.484 4.459 3.960 0.026 0.000 0.275 34 G C 1.099 176.103 174.900 0.174 0.000 1.196 34 G CA 0.085 45.253 45.100 0.112 0.000 0.908 34 G HN 1.158 nan 8.290 nan 0.000 0.524 35 A N 0.520 123.393 122.820 0.087 0.000 1.865 35 A HA -0.125 4.211 4.320 0.026 0.000 0.217 35 A C 1.961 179.553 177.584 0.012 0.000 1.191 35 A CA 2.258 54.331 52.037 0.059 0.000 0.623 35 A CB -0.580 18.436 19.000 0.027 0.000 0.826 35 A HN 0.683 nan 8.150 nan 0.000 0.444 36 D N -1.433 118.966 120.400 -0.002 0.000 2.392 36 D HA 0.183 4.839 4.640 0.026 0.000 0.228 36 D C 1.120 177.357 176.300 -0.105 0.000 1.003 36 D CA 1.140 55.115 54.000 -0.041 0.000 0.917 36 D CB -0.828 39.962 40.800 -0.016 0.000 0.890 36 D HN 1.056 nan 8.370 nan 0.000 0.532 37 G N -0.737 107.959 108.800 -0.173 0.000 2.144 37 G HA2 -0.075 3.900 3.960 0.026 0.000 0.218 37 G HA3 -0.075 3.900 3.960 0.026 0.000 0.218 37 G C 0.359 175.220 174.900 -0.064 0.000 0.988 37 G CA 0.073 44.901 45.100 -0.454 0.000 0.659 37 G HN 0.797 nan 8.290 nan 0.000 0.522 38 A N -0.333 122.558 122.820 0.119 0.000 2.302 38 A HA 0.827 5.162 4.320 0.026 0.000 0.285 38 A C -0.340 177.382 177.584 0.230 0.000 1.105 38 A CA -0.124 52.004 52.037 0.152 0.000 0.816 38 A CB 1.080 20.128 19.000 0.079 0.000 1.067 38 A HN 0.959 nan 8.150 nan 0.000 0.489 39 L N 1.714 123.030 121.223 0.156 0.000 2.381 39 L HA 0.692 5.048 4.340 0.026 0.000 0.274 39 L C 0.355 177.244 176.870 0.032 0.000 0.988 39 L CA 0.371 55.260 54.840 0.081 0.000 0.824 39 L CB 1.809 43.947 42.059 0.131 0.000 1.263 39 L HN 1.006 nan 8.230 nan 0.000 0.410 40 T N 0.183 114.717 114.554 -0.034 0.000 2.883 40 T HA 1.001 5.367 4.350 0.026 0.000 0.301 40 T C -0.273 174.371 174.700 -0.093 0.000 1.158 40 T CA -0.117 61.961 62.100 -0.036 0.000 1.007 40 T CB 2.313 71.168 68.868 -0.022 0.000 1.186 40 T HN 1.021 nan 8.240 nan 0.000 0.499 41 G N -0.086 108.674 108.800 -0.066 0.000 2.404 41 G HA2 0.474 4.449 3.960 0.026 0.000 0.253 41 G HA3 0.474 4.449 3.960 0.026 0.000 0.253 41 G C -1.238 173.644 174.900 -0.030 0.000 1.253 41 G CA -0.099 44.945 45.100 -0.094 0.000 0.917 41 G HN 0.995 nan 8.290 nan 0.000 0.480 42 T N -0.364 114.177 114.554 -0.022 0.000 2.952 42 T HA 0.612 4.977 4.350 0.026 0.000 0.305 42 T C -2.122 172.651 174.700 0.122 0.000 1.064 42 T CA -0.241 61.888 62.100 0.048 0.000 1.008 42 T CB 1.446 70.315 68.868 0.001 0.000 1.078 42 T HN 0.718 nan 8.240 nan 0.000 0.459 43 Y N 2.136 122.487 120.300 0.083 0.000 2.425 43 Y HA 0.628 5.195 4.550 0.028 0.000 0.344 43 Y C -0.443 175.631 175.900 0.291 0.000 0.969 43 Y CA -0.821 57.365 58.100 0.144 0.000 1.052 43 Y CB 1.647 40.142 38.460 0.058 0.000 1.215 43 Y HN 0.617 nan 8.280 nan 0.000 0.451 44 E N 3.634 123.864 120.200 0.051 0.000 2.244 44 E HA 0.369 4.735 4.350 0.026 0.000 0.260 44 E C -1.534 175.223 176.600 0.262 0.000 0.884 44 E CA -0.509 56.053 56.400 0.270 0.000 0.777 44 E CB 1.402 31.183 29.700 0.135 0.000 1.197 44 E HN 0.534 nan 8.360 nan 0.000 0.416 45 S N 2.647 118.653 115.700 0.511 0.000 2.554 45 S HA 0.504 4.990 4.470 0.026 0.000 0.278 45 S C 0.633 175.352 174.600 0.197 0.000 1.242 45 S CA 0.158 58.590 58.200 0.388 0.000 1.051 45 S CB 1.334 64.694 63.200 0.267 0.000 0.986 45 S HN 0.649 nan 8.310 nan 0.000 0.502 46 A N 3.736 126.643 122.820 0.144 0.000 2.132 46 A HA 0.378 4.713 4.320 0.026 0.000 0.213 46 A C 0.719 178.331 177.584 0.047 0.000 1.154 46 A CA 0.634 52.726 52.037 0.090 0.000 0.753 46 A CB -0.259 18.792 19.000 0.085 0.000 0.826 46 A HN 1.130 nan 8.150 nan 0.000 0.469 47 V N -4.876 115.051 119.914 0.021 0.000 3.074 47 V HA 0.869 5.005 4.120 0.026 0.000 0.314 47 V C 0.359 176.381 176.094 -0.121 0.000 1.117 47 V CA -0.207 62.071 62.300 -0.036 0.000 1.014 47 V CB 0.770 32.570 31.823 -0.037 0.000 1.057 47 V HN 1.885 nan 8.190 nan 0.000 0.438 48 G N 2.310 111.031 108.800 -0.131 0.000 2.642 48 G HA2 -0.253 3.722 3.960 0.026 0.000 0.231 48 G HA3 -0.253 3.722 3.960 0.026 0.000 0.231 48 G C -0.116 174.681 174.900 -0.172 0.000 1.338 48 G CA 0.278 45.263 45.100 -0.192 0.000 0.883 48 G HN 1.621 nan 8.290 nan 0.000 0.570 49 N N 1.806 120.376 118.700 -0.216 0.000 3.103 49 N HA 0.549 5.304 4.740 0.026 0.000 0.305 49 N C 0.209 175.652 175.510 -0.112 0.000 1.232 49 N CA 1.192 54.163 53.050 -0.133 0.000 1.190 49 N CB -0.734 37.682 38.487 -0.118 0.000 1.461 49 N HN 1.387 nan 8.380 nan 0.000 0.538 50 A N 1.381 124.189 122.820 -0.020 0.000 2.606 50 A HA 0.690 5.025 4.320 0.026 0.000 0.293 50 A C -1.327 176.414 177.584 0.261 0.000 1.082 50 A CA -0.836 51.319 52.037 0.195 0.000 0.685 50 A CB 1.306 20.350 19.000 0.074 0.000 1.284 50 A HN 0.464 nan 8.150 nan 0.000 0.408 51 E N 0.713 121.156 120.200 0.405 0.000 2.347 51 E HA 0.618 4.983 4.350 0.026 0.000 0.285 51 E C -0.188 176.509 176.600 0.161 0.000 0.925 51 E CA -0.046 56.477 56.400 0.206 0.000 0.779 51 E CB 1.414 31.157 29.700 0.070 0.000 1.233 51 E HN 1.631 nan 8.360 nan 0.000 0.414 52 S N 0.993 116.744 115.700 0.084 0.000 3.387 52 S HA -0.221 4.265 4.470 0.026 0.000 0.633 52 S C -0.337 174.327 174.600 0.106 0.000 2.641 52 S CA 0.737 58.959 58.200 0.037 0.000 2.931 52 S CB -0.283 62.876 63.200 -0.068 0.000 0.327 52 S HN 0.714 nan 8.310 nan 0.000 1.716 53 R N 0.050 120.570 120.500 0.034 0.000 2.410 53 R HA 0.548 4.904 4.340 0.026 0.000 0.288 53 R C -1.140 175.097 176.300 -0.106 0.000 1.051 53 R CA -0.071 56.072 56.100 0.072 0.000 1.021 53 R CB 0.587 30.919 30.300 0.053 0.000 1.032 53 R HN 0.465 nan 8.270 nan 0.000 0.481 54 Y N 0.229 120.619 120.300 0.149 0.000 2.462 54 Y HA 0.236 4.801 4.550 0.024 0.000 0.346 54 Y C 0.162 176.071 175.900 0.015 0.000 0.976 54 Y CA -0.990 57.148 58.100 0.063 0.000 1.044 54 Y CB 1.695 40.145 38.460 -0.017 0.000 1.230 54 Y HN 0.211 nan 8.280 nan 0.000 0.455 55 V N 4.953 124.937 119.914 0.117 0.000 2.763 55 V HA 0.084 4.219 4.120 0.026 0.000 0.306 55 V C -0.071 176.053 176.094 0.050 0.000 1.059 55 V CA 0.036 62.373 62.300 0.063 0.000 1.138 55 V CB 0.248 32.093 31.823 0.036 0.000 0.940 55 V HN 0.582 nan 8.190 nan 0.000 0.489 56 L N 3.318 124.573 121.223 0.054 0.000 2.301 56 L HA 1.034 5.389 4.340 0.026 0.000 0.264 56 L C -0.386 176.530 176.870 0.077 0.000 1.016 56 L CA -0.167 54.719 54.840 0.077 0.000 0.821 56 L CB 2.358 44.475 42.059 0.096 0.000 1.346 56 L HN 0.539 nan 8.230 nan 0.000 0.429 57 T N -0.198 114.433 114.554 0.128 0.000 2.932 57 T HA 0.846 5.211 4.350 0.026 0.000 0.318 57 T C -0.627 174.184 174.700 0.185 0.000 1.265 57 T CA 0.122 62.293 62.100 0.117 0.000 1.036 57 T CB 1.414 70.327 68.868 0.075 0.000 1.209 57 T HN 1.368 nan 8.240 nan 0.000 0.484 58 G N 2.515 111.421 108.800 0.176 0.000 2.561 58 G HA2 0.698 4.674 3.960 0.026 0.000 0.310 58 G HA3 0.698 4.674 3.960 0.026 0.000 0.310 58 G C -2.050 172.962 174.900 0.186 0.000 1.292 58 G CA -0.757 44.474 45.100 0.218 0.000 0.811 58 G HN 0.697 nan 8.290 nan 0.000 0.482 59 R N -1.088 119.536 120.500 0.208 0.000 2.771 59 R HA 0.645 5.001 4.340 0.026 0.000 0.274 59 R C -1.604 174.860 176.300 0.272 0.000 0.987 59 R CA -0.696 55.515 56.100 0.185 0.000 0.908 59 R CB 1.632 31.986 30.300 0.090 0.000 1.213 59 R HN 0.899 nan 8.270 nan 0.000 0.468 60 Y N -2.220 118.115 120.300 0.059 0.000 2.597 60 Y HA 0.425 4.993 4.550 0.030 0.000 0.340 60 Y C -0.850 175.077 175.900 0.044 0.000 1.097 60 Y CA -1.661 56.475 58.100 0.059 0.000 1.037 60 Y CB 1.106 39.590 38.460 0.041 0.000 1.305 60 Y HN 0.453 nan 8.280 nan 0.000 0.463 61 D N 1.621 122.024 120.400 0.005 0.000 2.344 61 D HA 0.125 4.780 4.640 0.026 0.000 0.253 61 D C 0.514 176.723 176.300 -0.151 0.000 1.255 61 D CA 0.385 54.337 54.000 -0.079 0.000 0.894 61 D CB 0.835 41.660 40.800 0.042 0.000 1.067 61 D HN 0.678 nan 8.370 nan 0.000 0.492 62 S N 2.306 117.795 115.700 -0.351 0.000 2.710 62 S HA 0.358 4.844 4.470 0.026 0.000 0.224 62 S C 0.647 175.217 174.600 -0.050 0.000 0.948 62 S CA -0.194 57.833 58.200 -0.288 0.000 0.949 62 S CB 0.165 63.125 63.200 -0.401 0.000 0.778 62 S HN 0.514 nan 8.310 nan 0.000 0.498 63 A N 2.053 124.865 122.820 -0.014 0.000 3.464 63 A HA 0.502 4.837 4.320 0.026 0.000 0.243 63 A C -2.792 174.815 177.584 0.038 0.000 1.100 63 A CA -0.983 51.065 52.037 0.018 0.000 0.957 63 A CB 0.281 19.280 19.000 -0.002 0.000 1.340 63 A HN 0.394 nan 8.150 nan 0.000 0.645 64 P HA 0.463 nan 4.420 nan 0.000 0.274 64 P C 0.544 177.882 177.300 0.064 0.000 1.246 64 P CA 0.123 63.270 63.100 0.080 0.000 0.795 64 P CB 0.896 32.670 31.700 0.124 0.000 1.006 65 A N 1.433 124.287 122.820 0.056 0.000 2.504 65 A HA 0.227 4.563 4.320 0.026 0.000 0.242 65 A C 1.281 178.895 177.584 0.051 0.000 1.100 65 A CA 0.878 52.943 52.037 0.046 0.000 0.786 65 A CB -0.734 18.290 19.000 0.040 0.000 1.050 65 A HN 0.682 nan 8.150 nan 0.000 0.512 66 T N -2.610 111.969 114.554 0.041 0.000 3.040 66 T HA 0.115 4.480 4.350 0.026 0.000 0.266 66 T C 0.502 175.223 174.700 0.035 0.000 1.005 66 T CA 0.625 62.750 62.100 0.042 0.000 0.906 66 T CB -0.147 68.743 68.868 0.037 0.000 1.082 66 T HN 0.709 nan 8.240 nan 0.000 0.531 67 D N 1.895 122.314 120.400 0.032 0.000 2.392 67 D HA 0.201 4.856 4.640 0.026 0.000 0.228 67 D C 1.708 178.023 176.300 0.026 0.000 1.003 67 D CA 0.771 54.786 54.000 0.026 0.000 0.917 67 D CB -0.859 39.955 40.800 0.023 0.000 0.890 67 D HN 0.610 nan 8.370 nan 0.000 0.532 68 G N -1.071 107.747 108.800 0.030 0.000 2.179 68 G HA2 -0.250 3.726 3.960 0.026 0.000 0.220 68 G HA3 -0.250 3.726 3.960 0.026 0.000 0.220 68 G C 0.370 175.285 174.900 0.026 0.000 0.990 68 G CA 0.047 45.163 45.100 0.026 0.000 0.646 68 G HN 0.405 nan 8.290 nan 0.000 0.517 69 S N 0.640 116.359 115.700 0.033 0.000 2.568 69 S HA 0.498 4.984 4.470 0.026 0.000 0.282 69 S C 1.170 175.799 174.600 0.048 0.000 1.338 69 S CA 0.414 58.637 58.200 0.038 0.000 1.045 69 S CB 1.064 64.289 63.200 0.042 0.000 0.873 69 S HN 1.248 nan 8.310 nan 0.000 0.516 70 G N 0.993 109.822 108.800 0.049 0.000 2.547 70 G HA2 0.435 4.411 3.960 0.026 0.000 0.291 70 G HA3 0.435 4.411 3.960 0.026 0.000 0.291 70 G C -0.651 174.323 174.900 0.123 0.000 1.211 70 G CA -0.571 44.568 45.100 0.065 0.000 0.950 70 G HN 0.583 nan 8.290 nan 0.000 0.504 71 T N 1.053 115.727 114.554 0.201 0.000 2.727 71 T HA 0.512 4.878 4.350 0.026 0.000 0.298 71 T C 0.700 175.536 174.700 0.226 0.000 0.942 71 T CA 0.014 62.261 62.100 0.245 0.000 0.997 71 T CB 0.825 69.909 68.868 0.360 0.000 0.917 71 T HN 0.803 nan 8.240 nan 0.000 0.487 72 A N 4.764 127.689 122.820 0.173 0.000 2.511 72 A HA 0.626 4.961 4.320 0.026 0.000 0.242 72 A C 0.196 177.901 177.584 0.202 0.000 1.069 72 A CA -0.281 51.850 52.037 0.157 0.000 0.763 72 A CB -0.202 18.863 19.000 0.110 0.000 1.001 72 A HN 0.963 nan 8.150 nan 0.000 0.498 73 L N -0.489 120.858 121.223 0.207 0.000 2.671 73 L HA 0.985 5.340 4.340 0.026 0.000 0.259 73 L C -0.373 176.642 176.870 0.242 0.000 1.021 73 L CA -0.533 54.461 54.840 0.257 0.000 0.871 73 L CB 1.706 43.943 42.059 0.296 0.000 1.472 73 L HN 1.081 nan 8.230 nan 0.000 0.410 74 G N 0.180 109.148 108.800 0.280 0.000 2.720 74 G HA2 0.679 4.655 3.960 0.026 0.000 0.295 74 G HA3 0.679 4.655 3.960 0.026 0.000 0.295 74 G C -2.475 172.634 174.900 0.348 0.000 1.437 74 G CA -0.336 44.888 45.100 0.206 0.000 0.886 74 G HN 1.262 nan 8.290 nan 0.000 0.509 75 W N -0.136 121.217 121.300 0.088 0.000 3.213 75 W HA 0.768 5.430 4.660 0.004 0.000 0.318 75 W C -1.107 175.493 176.519 0.135 0.000 1.248 75 W CA -1.214 56.165 57.345 0.057 0.000 1.187 75 W CB 0.978 30.413 29.460 -0.041 0.000 1.403 75 W HN 0.583 nan 8.180 nan 0.000 0.556 76 T N 2.101 116.801 114.554 0.244 0.000 2.856 76 T HA 0.639 5.004 4.350 0.026 0.000 0.283 76 T C -1.257 173.529 174.700 0.144 0.000 1.008 76 T CA -0.636 61.538 62.100 0.123 0.000 0.997 76 T CB 1.808 70.707 68.868 0.052 0.000 0.992 76 T HN 0.423 nan 8.240 nan 0.000 0.454 77 V N 2.195 122.104 119.914 -0.008 0.000 2.483 77 V HA 0.698 4.834 4.120 0.026 0.000 0.297 77 V C -0.024 175.743 176.094 -0.545 0.000 1.027 77 V CA -0.980 61.102 62.300 -0.364 0.000 0.855 77 V CB 1.474 32.809 31.823 -0.814 0.000 0.995 77 V HN 1.105 nan 8.190 nan 0.000 0.424 78 A N 4.273 126.872 122.820 -0.368 0.000 2.301 78 A HA 0.590 4.926 4.320 0.026 0.000 0.298 78 A C -0.700 176.696 177.584 -0.313 0.000 1.185 78 A CA -0.385 51.506 52.037 -0.244 0.000 0.830 78 A CB 0.253 19.220 19.000 -0.055 0.000 1.112 78 A HN 0.919 nan 8.150 nan 0.000 0.508 79 W N 2.644 123.883 121.300 -0.102 0.000 1.603 79 W HA 0.392 5.073 4.660 0.034 0.000 0.392 79 W C 0.672 177.184 176.519 -0.012 0.000 0.661 79 W CA -0.044 57.119 57.345 -0.303 0.000 2.021 79 W CB 0.264 29.487 29.460 -0.396 0.000 1.759 79 W HN 0.625 nan 8.180 nan 0.000 0.334 80 K N 3.115 123.743 120.400 0.380 0.000 2.471 80 K HA 0.285 4.620 4.320 0.026 0.000 0.252 80 K C -0.494 176.334 176.600 0.379 0.000 0.938 80 K CA -0.489 56.015 56.287 0.363 0.000 0.796 80 K CB 0.909 33.499 32.500 0.152 0.000 1.161 80 K HN 0.227 nan 8.250 nan 0.000 0.425 81 N N 1.676 120.507 118.700 0.218 0.000 3.343 81 N HA 0.152 4.908 4.740 0.026 0.000 0.330 81 N C -0.196 175.226 175.510 -0.146 0.000 1.560 81 N CA -0.747 52.252 53.050 -0.084 0.000 0.752 81 N CB 0.023 38.246 38.487 -0.441 0.000 1.863 81 N HN 0.539 nan 8.380 nan 0.000 0.636 82 N N -1.887 116.593 118.700 -0.366 0.000 2.550 82 N HA 0.041 4.797 4.740 0.026 0.000 0.186 82 N C 0.057 175.280 175.510 -0.479 0.000 1.110 82 N CA 0.845 53.613 53.050 -0.470 0.000 0.912 82 N CB -0.124 37.960 38.487 -0.672 0.000 0.968 82 N HN 0.389 nan 8.380 nan 0.000 0.448 83 Y N -0.249 120.034 120.300 -0.028 0.000 2.558 83 Y HA 0.301 4.866 4.550 0.025 0.000 0.273 83 Y C 0.962 176.884 175.900 0.037 0.000 1.100 83 Y CA -0.158 57.941 58.100 -0.001 0.000 1.276 83 Y CB 0.420 38.871 38.460 -0.015 0.000 1.196 83 Y HN -0.069 nan 8.280 nan 0.000 0.527 84 R N -0.396 120.225 120.500 0.200 0.000 2.756 84 R HA 0.401 4.756 4.340 0.026 0.000 0.273 84 R C -2.077 174.329 176.300 0.175 0.000 1.030 84 R CA -0.901 55.303 56.100 0.173 0.000 0.887 84 R CB 1.134 31.552 30.300 0.196 0.000 1.274 84 R HN -0.032 nan 8.270 nan 0.000 0.461 85 N N -0.741 117.998 118.700 0.065 0.000 2.519 85 N HA 0.409 5.164 4.740 0.026 0.000 0.291 85 N C -0.978 174.406 175.510 -0.210 0.000 1.107 85 N CA 0.044 53.058 53.050 -0.061 0.000 0.904 85 N CB 2.324 40.696 38.487 -0.193 0.000 1.500 85 N HN 0.718 nan 8.380 nan 0.000 0.510 86 A N 2.157 124.923 122.820 -0.090 0.000 2.308 86 A HA 0.177 4.513 4.320 0.026 0.000 0.217 86 A C -0.017 177.572 177.584 0.007 0.000 1.216 86 A CA 0.093 52.095 52.037 -0.059 0.000 0.864 86 A CB -0.505 18.470 19.000 -0.042 0.000 0.902 86 A HN 0.798 nan 8.150 nan 0.000 0.499 87 H N 0.552 119.680 119.070 0.096 0.000 2.672 87 H HA -0.149 4.422 4.556 0.025 0.000 0.325 87 H C 0.102 175.473 175.328 0.072 0.000 1.158 87 H CA 0.959 57.053 56.048 0.076 0.000 1.134 87 H CB -2.038 27.755 29.762 0.051 0.000 1.553 87 H HN 0.812 nan 8.280 nan 0.000 0.419 88 S N -1.492 114.321 115.700 0.189 0.000 2.596 88 S HA 0.909 5.395 4.470 0.026 0.000 0.270 88 S C -0.763 174.003 174.600 0.276 0.000 1.155 88 S CA -0.425 57.885 58.200 0.183 0.000 0.827 88 S CB 3.243 66.506 63.200 0.105 0.000 1.130 88 S HN 0.939 nan 8.310 nan 0.000 0.467 89 A N 0.922 123.875 122.820 0.222 0.000 2.459 89 A HA 0.794 5.129 4.320 0.026 0.000 0.296 89 A C -0.589 177.048 177.584 0.090 0.000 1.039 89 A CA -0.651 51.461 52.037 0.125 0.000 0.698 89 A CB 1.709 20.723 19.000 0.024 0.000 1.261 89 A HN 0.806 nan 8.150 nan 0.000 0.405 90 T N 2.256 116.831 114.554 0.036 0.000 2.797 90 T HA 0.693 5.059 4.350 0.026 0.000 0.279 90 T C 0.050 174.535 174.700 -0.359 0.000 0.991 90 T CA -0.041 61.913 62.100 -0.243 0.000 0.979 90 T CB 1.243 69.781 68.868 -0.550 0.000 0.943 90 T HN 0.970 nan 8.240 nan 0.000 0.444 91 T N 0.592 114.916 114.554 -0.383 0.000 2.823 91 T HA 0.617 4.983 4.350 0.026 0.000 0.279 91 T C -0.878 173.546 174.700 -0.459 0.000 0.998 91 T CA -0.894 61.028 62.100 -0.297 0.000 0.994 91 T CB 1.155 69.934 68.868 -0.147 0.000 0.960 91 T HN 0.534 nan 8.240 nan 0.000 0.448 92 W N 1.610 122.505 121.300 -0.675 0.000 2.529 92 W HA 0.565 5.232 4.660 0.012 0.000 0.321 92 W C 0.039 176.244 176.519 -0.524 0.000 1.047 92 W CA -0.875 56.049 57.345 -0.701 0.000 1.216 92 W CB 2.214 30.755 29.460 -1.531 0.000 1.357 92 W HN 0.665 nan 8.180 nan 0.000 0.489 93 S N 1.814 117.483 115.700 -0.051 0.000 2.473 93 S HA 0.873 5.359 4.470 0.026 0.000 0.307 93 S C -0.024 174.616 174.600 0.066 0.000 1.094 93 S CA -0.032 58.169 58.200 0.002 0.000 1.070 93 S CB 1.344 64.543 63.200 -0.002 0.000 1.019 93 S HN 0.746 nan 8.310 nan 0.000 0.480 94 G N 2.791 111.656 108.800 0.109 0.000 2.510 94 G HA2 0.527 4.502 3.960 0.026 0.000 0.277 94 G HA3 0.527 4.502 3.960 0.026 0.000 0.277 94 G C -2.169 172.823 174.900 0.154 0.000 1.223 94 G CA -0.717 44.467 45.100 0.140 0.000 0.887 94 G HN 0.808 nan 8.290 nan 0.000 0.485 95 Q N -1.184 118.713 119.800 0.162 0.000 2.379 95 Q HA 0.595 4.951 4.340 0.026 0.000 0.278 95 Q C -1.879 174.229 176.000 0.179 0.000 1.068 95 Q CA -1.044 54.858 55.803 0.166 0.000 0.816 95 Q CB 2.760 31.571 28.738 0.121 0.000 1.387 95 Q HN 0.689 nan 8.270 nan 0.000 0.413 96 Y N 1.428 121.766 120.300 0.063 0.000 2.316 96 Y HA 0.529 5.095 4.550 0.026 0.000 0.331 96 Y C -1.380 174.559 175.900 0.066 0.000 1.083 96 Y CA -0.474 57.641 58.100 0.025 0.000 1.206 96 Y CB 1.255 39.712 38.460 -0.004 0.000 1.195 96 Y HN 0.500 nan 8.280 nan 0.000 0.497 97 V N 7.394 126.963 119.914 -0.575 0.000 2.443 97 V HA 0.530 4.665 4.120 0.026 0.000 0.293 97 V C 0.479 176.209 176.094 -0.606 0.000 1.021 97 V CA -0.324 61.700 62.300 -0.460 0.000 0.848 97 V CB 1.060 32.791 31.823 -0.152 0.000 0.998 97 V HN 1.076 nan 8.190 nan 0.000 0.424 98 G N 2.514 110.997 108.800 -0.528 0.000 2.510 98 G HA2 0.763 4.739 3.960 0.026 0.000 0.280 98 G HA3 0.763 4.739 3.960 0.026 0.000 0.280 98 G C 0.421 175.277 174.900 -0.074 0.000 1.386 98 G CA 0.305 45.235 45.100 -0.283 0.000 1.047 98 G HN 1.570 nan 8.290 nan 0.000 0.527 99 G N -1.603 107.203 108.800 0.011 0.000 2.418 99 G HA2 0.304 4.279 3.960 0.026 0.000 0.206 99 G HA3 0.304 4.279 3.960 0.026 0.000 0.206 99 G C 1.217 176.139 174.900 0.037 0.000 1.202 99 G CA 1.029 46.144 45.100 0.025 0.000 1.061 99 G HN 1.726 nan 8.290 nan 0.000 0.563 100 A N -0.391 122.448 122.820 0.031 0.000 1.834 100 A HA 0.144 4.479 4.320 0.026 0.000 0.216 100 A C 1.261 178.873 177.584 0.047 0.000 1.203 100 A CA 2.306 54.363 52.037 0.034 0.000 0.621 100 A CB -0.513 18.504 19.000 0.029 0.000 0.841 100 A HN 0.726 nan 8.150 nan 0.000 0.446 101 E N 0.859 121.089 120.200 0.050 0.000 1.964 101 E HA 0.430 4.796 4.350 0.026 0.000 0.264 101 E C -0.432 176.223 176.600 0.091 0.000 1.120 101 E CA -0.011 56.434 56.400 0.074 0.000 1.061 101 E CB 0.055 29.797 29.700 0.069 0.000 1.190 101 E HN 0.468 nan 8.360 nan 0.000 0.459 102 A N 4.518 127.413 122.820 0.125 0.000 2.515 102 A HA 0.173 4.509 4.320 0.026 0.000 0.263 102 A C 0.537 178.344 177.584 0.370 0.000 1.096 102 A CA 0.084 52.235 52.037 0.191 0.000 0.769 102 A CB 0.035 19.207 19.000 0.286 0.000 1.040 102 A HN 0.567 nan 8.150 nan 0.000 0.505 103 R N 1.833 122.477 120.500 0.239 0.000 2.739 103 R HA 0.734 5.089 4.340 0.026 0.000 0.271 103 R C -1.772 174.585 176.300 0.095 0.000 1.010 103 R CA -0.879 55.398 56.100 0.296 0.000 0.897 103 R CB 1.250 31.681 30.300 0.218 0.000 1.236 103 R HN 0.401 nan 8.270 nan 0.000 0.466 104 I N 1.816 122.436 120.570 0.083 0.000 2.389 104 I HA 0.296 4.481 4.170 0.026 0.000 0.288 104 I C -0.703 175.580 176.117 0.276 0.000 0.999 104 I CA -0.952 60.406 61.300 0.097 0.000 1.129 104 I CB 1.829 39.786 38.000 -0.072 0.000 1.288 104 I HN 0.414 nan 8.210 nan 0.000 0.444 105 N N 5.324 124.158 118.700 0.224 0.000 2.425 105 N HA 0.449 5.205 4.740 0.026 0.000 0.268 105 N C -0.398 175.270 175.510 0.262 0.000 0.991 105 N CA -0.254 52.939 53.050 0.237 0.000 0.931 105 N CB 2.152 40.728 38.487 0.148 0.000 1.130 105 N HN 0.665 nan 8.380 nan 0.000 0.493 106 T N -1.038 113.721 114.554 0.343 0.000 2.901 106 T HA 0.460 4.826 4.350 0.026 0.000 0.293 106 T C -0.637 174.220 174.700 0.262 0.000 1.084 106 T CA -0.889 61.407 62.100 0.327 0.000 1.008 106 T CB 2.375 71.547 68.868 0.505 0.000 1.170 106 T HN 0.193 nan 8.240 nan 0.000 0.509 107 Q N 0.787 120.674 119.800 0.145 0.000 2.377 107 Q HA 0.481 4.836 4.340 0.026 0.000 0.271 107 Q C -1.114 174.863 176.000 -0.038 0.000 1.077 107 Q CA -0.762 55.026 55.803 -0.024 0.000 0.820 107 Q CB 2.750 31.439 28.738 -0.082 0.000 1.347 107 Q HN 0.900 nan 8.270 nan 0.000 0.444 108 W N 1.435 122.611 121.300 -0.207 0.000 3.031 108 W HA 0.686 5.357 4.660 0.019 0.000 0.337 108 W C -1.881 174.431 176.519 -0.345 0.000 1.187 108 W CA -0.953 56.116 57.345 -0.459 0.000 1.166 108 W CB 0.867 29.757 29.460 -0.951 0.000 1.437 108 W HN 0.382 nan 8.180 nan 0.000 0.551 109 L N 3.796 125.025 121.223 0.011 0.000 2.376 109 L HA 0.399 4.755 4.340 0.026 0.000 0.275 109 L C -0.972 175.916 176.870 0.029 0.000 0.987 109 L CA -0.960 53.885 54.840 0.008 0.000 0.828 109 L CB 1.931 43.951 42.059 -0.065 0.000 1.249 109 L HN 0.301 nan 8.230 nan 0.000 0.409 110 L N 3.534 124.828 121.223 0.118 0.000 2.324 110 L HA 0.505 4.861 4.340 0.026 0.000 0.274 110 L C -0.386 176.501 176.870 0.028 0.000 1.012 110 L CA 0.243 55.105 54.840 0.036 0.000 0.859 110 L CB 1.491 43.546 42.059 -0.007 0.000 1.224 110 L HN 0.418 nan 8.230 nan 0.000 0.429 111 T N 2.918 117.481 114.554 0.016 0.000 2.799 111 T HA 0.544 4.910 4.350 0.026 0.000 0.286 111 T C 0.073 174.792 174.700 0.032 0.000 0.973 111 T CA -0.313 61.797 62.100 0.017 0.000 1.035 111 T CB 1.029 69.903 68.868 0.010 0.000 0.932 111 T HN 0.645 nan 8.240 nan 0.000 0.469 112 S N 1.518 117.233 115.700 0.026 0.000 2.565 112 S HA 0.616 5.101 4.470 0.026 0.000 0.290 112 S C 0.782 175.404 174.600 0.038 0.000 1.150 112 S CA -0.919 57.305 58.200 0.040 0.000 1.058 112 S CB 1.330 64.548 63.200 0.029 0.000 1.032 112 S HN 0.894 nan 8.310 nan 0.000 0.510 113 G N 1.928 110.761 108.800 0.056 0.000 2.354 113 G HA2 0.455 4.430 3.960 0.026 0.000 0.266 113 G HA3 0.455 4.430 3.960 0.026 0.000 0.266 113 G C 0.093 174.999 174.900 0.010 0.000 1.242 113 G CA -0.195 44.923 45.100 0.030 0.000 0.923 113 G HN 0.716 nan 8.290 nan 0.000 0.476 114 T N -0.906 113.647 114.554 -0.002 0.000 2.838 114 T HA 0.752 5.117 4.350 0.026 0.000 0.292 114 T C 0.438 175.130 174.700 -0.013 0.000 1.113 114 T CA -0.183 61.913 62.100 -0.007 0.000 1.008 114 T CB 1.557 70.424 68.868 -0.002 0.000 1.259 114 T HN 0.766 nan 8.240 nan 0.000 0.520 115 T N -1.357 113.189 114.554 -0.013 0.000 2.788 115 T HA 0.375 4.740 4.350 0.026 0.000 0.280 115 T C 1.120 175.814 174.700 -0.009 0.000 0.984 115 T CA -0.568 61.524 62.100 -0.013 0.000 0.972 115 T CB 0.826 69.687 68.868 -0.012 0.000 1.039 115 T HN 0.748 nan 8.240 nan 0.000 0.530 116 E N 0.379 120.574 120.200 -0.009 0.000 2.118 116 E HA -0.202 4.163 4.350 0.026 0.000 0.195 116 E C 2.291 178.887 176.600 -0.007 0.000 0.992 116 E CA 1.443 57.839 56.400 -0.008 0.000 0.804 116 E CB -0.552 29.144 29.700 -0.007 0.000 0.741 116 E HN 0.804 nan 8.360 nan 0.000 0.458 117 A N 1.225 124.041 122.820 -0.007 0.000 1.933 117 A HA -0.133 4.202 4.320 0.026 0.000 0.218 117 A C 1.658 179.238 177.584 -0.006 0.000 1.175 117 A CA 1.270 53.303 52.037 -0.006 0.000 0.628 117 A CB -0.208 18.789 19.000 -0.006 0.000 0.814 117 A HN 0.195 nan 8.150 nan 0.000 0.444 118 N N -0.260 118.436 118.700 -0.006 0.000 2.251 118 N HA 0.271 5.027 4.740 0.026 0.000 0.217 118 N C 1.200 176.706 175.510 -0.006 0.000 1.124 118 N CA 0.711 53.758 53.050 -0.006 0.000 0.843 118 N CB 0.396 38.881 38.487 -0.005 0.000 1.024 118 N HN 0.448 nan 8.380 nan 0.000 0.501 119 A N 0.859 123.675 122.820 -0.006 0.000 2.015 119 A HA 0.025 4.360 4.320 0.026 0.000 0.219 119 A C 2.310 179.889 177.584 -0.008 0.000 1.163 119 A CA 1.402 53.435 52.037 -0.006 0.000 0.646 119 A CB -0.245 18.751 19.000 -0.007 0.000 0.806 119 A HN 0.287 nan 8.150 nan 0.000 0.448 120 A N -0.124 122.691 122.820 -0.009 0.000 2.024 120 A HA -0.117 4.218 4.320 0.026 0.000 0.220 120 A C 1.647 179.224 177.584 -0.012 0.000 1.164 120 A CA 1.538 53.568 52.037 -0.011 0.000 0.643 120 A CB -0.243 18.750 19.000 -0.011 0.000 0.806 120 A HN 0.499 nan 8.150 nan 0.000 0.451 121 K N 0.044 120.438 120.400 -0.009 0.000 2.832 121 K HA 0.137 4.473 4.320 0.026 0.000 0.211 121 K C 0.910 177.506 176.600 -0.006 0.000 1.112 121 K CA 0.547 56.829 56.287 -0.009 0.000 1.108 121 K CB 0.429 32.925 32.500 -0.008 0.000 0.899 121 K HN 0.512 nan 8.250 nan 0.000 0.464 122 S N -0.776 114.921 115.700 -0.005 0.000 2.478 122 S HA 0.013 4.498 4.470 0.026 0.000 0.222 122 S C 0.830 175.431 174.600 0.000 0.000 1.008 122 S CA 0.073 58.273 58.200 -0.001 0.000 0.928 122 S CB 0.153 63.353 63.200 -0.000 0.000 0.781 122 S HN 0.010 nan 8.310 nan 0.000 0.518 123 T N 2.892 117.442 114.554 -0.005 0.000 2.791 123 T HA 0.609 4.974 4.350 0.026 0.000 0.288 123 T C -0.577 174.119 174.700 -0.006 0.000 0.999 123 T CA -0.568 61.529 62.100 -0.005 0.000 0.952 123 T CB 1.293 70.151 68.868 -0.017 0.000 0.938 123 T HN 0.193 nan 8.240 nan 0.000 0.444 124 L N 2.811 124.049 121.223 0.026 0.000 2.360 124 L HA 0.820 5.176 4.340 0.026 0.000 0.271 124 L C -0.114 176.740 176.870 -0.026 0.000 1.057 124 L CA -1.024 53.837 54.840 0.034 0.000 0.803 124 L CB 1.414 43.552 42.059 0.132 0.000 1.207 124 L HN 0.312 nan 8.230 nan 0.000 0.445 125 V N 0.771 120.548 119.914 -0.229 0.000 2.789 125 V HA 0.974 5.109 4.120 0.026 0.000 0.311 125 V C -0.226 175.275 176.094 -0.988 0.000 1.073 125 V CA 0.152 62.126 62.300 -0.543 0.000 0.921 125 V CB 1.812 33.434 31.823 -0.335 0.000 1.009 125 V HN 0.876 nan 8.190 nan 0.000 0.426 126 G N 3.814 111.556 108.800 -1.763 0.000 2.619 126 G HA2 0.657 4.632 3.960 0.026 0.000 0.305 126 G HA3 0.657 4.632 3.960 0.026 0.000 0.305 126 G C -1.617 172.503 174.900 -1.301 0.000 1.330 126 G CA -0.157 43.996 45.100 -1.578 0.000 0.789 126 G HN 1.588 nan 8.290 nan 0.000 0.487 127 H N -1.339 117.371 119.070 -0.600 0.000 2.894 127 H HA 0.782 5.353 4.556 0.024 0.000 0.367 127 H C -1.941 173.537 175.328 0.251 0.000 1.144 127 H CA -0.915 55.035 56.048 -0.162 0.000 1.180 127 H CB 2.488 32.191 29.762 -0.099 0.000 1.758 127 H HN 0.289 nan 8.280 nan 0.000 0.541 128 D N 2.134 122.779 120.400 0.409 0.000 2.481 128 D HA 0.367 5.022 4.640 0.026 0.000 0.244 128 D C -0.614 175.790 176.300 0.172 0.000 1.057 128 D CA -0.528 53.610 54.000 0.231 0.000 0.848 128 D CB 2.315 43.264 40.800 0.249 0.000 1.388 128 D HN 0.653 nan 8.370 nan 0.000 0.475 129 T N 1.801 116.358 114.554 0.005 0.000 2.791 129 T HA 0.449 4.815 4.350 0.026 0.000 0.288 129 T C -0.418 174.270 174.700 -0.020 0.000 0.999 129 T CA -0.458 61.705 62.100 0.105 0.000 0.952 129 T CB 0.132 69.096 68.868 0.159 0.000 0.938 129 T HN 0.055 nan 8.240 nan 0.000 0.444 130 F N 1.817 121.932 119.950 0.275 0.000 2.421 130 F HA 0.626 5.172 4.527 0.032 0.000 0.337 130 F C 1.110 177.189 175.800 0.464 0.000 1.105 130 F CA -0.549 57.658 58.000 0.345 0.000 1.049 130 F CB 1.745 40.910 39.000 0.276 0.000 1.139 130 F HN 0.385 nan 8.300 nan 0.000 0.479 131 T N 1.346 116.345 114.554 0.741 0.000 2.887 131 T HA 0.289 4.654 4.350 0.026 0.000 0.292 131 T C 0.323 175.349 174.700 0.544 0.000 1.087 131 T CA -0.931 61.545 62.100 0.628 0.000 1.009 131 T CB 2.052 71.137 68.868 0.362 0.000 1.203 131 T HN 0.486 nan 8.240 nan 0.000 0.518 132 K N 0.797 121.323 120.400 0.209 0.000 2.410 132 K HA 0.329 4.664 4.320 0.026 0.000 0.200 132 K C 0.554 177.246 176.600 0.154 0.000 1.023 132 K CA -0.111 56.143 56.287 -0.055 0.000 1.149 132 K CB 0.258 32.520 32.500 -0.397 0.000 0.859 132 K HN 0.427 nan 8.250 nan 0.000 0.514 133 V N 0.000 120.051 119.914 0.228 0.000 2.409 133 V HA 0.000 4.136 4.120 0.026 0.000 0.244 133 V CA 0.000 62.361 62.300 0.101 0.000 1.235 133 V CB 0.000 31.856 31.823 0.055 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556