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 2qgb_1_B DATA FIRST_RESID 11 DATA SEQUENCE PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS ESGELHGLTT DATA SEQUENCE EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS GPRRYTIAAL DATA SEQUENCE LSPYSYSTTA VVTN 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.258 177.300 -0.070 0.000 1.155 11 P CA 0.000 63.117 63.100 0.028 0.000 0.800 11 P CB 0.000 31.764 31.700 0.106 0.000 0.726 12 L N 1.445 122.522 121.223 -0.244 0.000 2.439 12 L HA 0.783 5.126 4.340 0.005 0.000 0.270 12 L C -1.053 175.691 176.870 -0.210 0.000 0.972 12 L CA -0.499 54.160 54.840 -0.301 0.000 0.836 12 L CB 2.132 43.812 42.059 -0.632 0.000 1.255 12 L HN 0.125 nan 8.230 nan 0.000 0.404 13 M N 4.927 124.421 119.600 -0.177 0.000 2.518 13 M HA 0.739 5.222 4.480 0.005 0.000 0.300 13 M C -1.860 174.317 176.300 -0.205 0.000 1.175 13 M CA -0.696 54.455 55.300 -0.248 0.000 0.890 13 M CB 2.240 34.637 32.600 -0.338 0.000 1.710 13 M HN 0.375 nan 8.290 nan 0.000 0.453 14 V N 3.440 123.220 119.914 -0.223 0.000 2.540 14 V HA 0.570 4.694 4.120 0.005 0.000 0.302 14 V C -0.892 175.100 176.094 -0.171 0.000 1.035 14 V CA -0.736 61.467 62.300 -0.162 0.000 0.873 14 V CB 1.994 33.740 31.823 -0.128 0.000 0.992 14 V HN 0.826 nan 8.190 nan 0.000 0.428 15 K N 3.294 123.614 120.400 -0.133 0.000 2.397 15 K HA 0.812 5.135 4.320 0.005 0.000 0.253 15 K C -1.836 174.702 176.600 -0.104 0.000 0.932 15 K CA -0.466 55.753 56.287 -0.113 0.000 0.795 15 K CB 2.152 34.599 32.500 -0.088 0.000 1.159 15 K HN 0.486 nan 8.250 nan 0.000 0.424 16 V N 5.518 125.361 119.914 -0.119 0.000 2.531 16 V HA 0.497 4.620 4.120 0.005 0.000 0.301 16 V C -0.635 175.372 176.094 -0.146 0.000 1.034 16 V CA -0.879 61.332 62.300 -0.149 0.000 0.865 16 V CB 1.474 33.162 31.823 -0.226 0.000 0.995 16 V HN 0.704 nan 8.190 nan 0.000 0.424 17 L N 2.949 124.106 121.223 -0.110 0.000 2.341 17 L HA 0.682 5.025 4.340 0.005 0.000 0.267 17 L C -0.894 175.944 176.870 -0.054 0.000 1.009 17 L CA -0.601 54.198 54.840 -0.069 0.000 0.819 17 L CB 2.356 44.407 42.059 -0.013 0.000 1.323 17 L HN 0.586 nan 8.230 nan 0.000 0.425 18 D N 0.947 121.346 120.400 -0.001 0.000 2.414 18 D HA 0.376 5.019 4.640 0.005 0.000 0.232 18 D C 0.360 176.769 176.300 0.182 0.000 1.070 18 D CA -0.390 53.674 54.000 0.106 0.000 0.839 18 D CB 2.208 43.080 40.800 0.120 0.000 1.079 18 D HN 0.592 nan 8.370 nan 0.000 0.521 19 A N 3.266 126.233 122.820 0.246 0.000 2.167 19 A HA 0.026 4.349 4.320 0.005 0.000 0.214 19 A C 1.870 179.574 177.584 0.200 0.000 1.151 19 A CA 0.555 52.709 52.037 0.196 0.000 0.735 19 A CB 0.104 19.217 19.000 0.187 0.000 0.802 19 A HN 0.478 nan 8.150 nan 0.000 0.467 20 V N -0.385 119.702 119.914 0.289 0.000 2.379 20 V HA -0.093 4.030 4.120 0.005 0.000 0.243 20 V C 2.348 178.553 176.094 0.185 0.000 1.035 20 V CA 1.736 64.181 62.300 0.241 0.000 1.035 20 V CB -0.536 31.487 31.823 0.334 0.000 0.673 20 V HN 0.519 nan 8.190 nan 0.000 0.457 21 R N -0.091 120.529 120.500 0.199 0.000 2.308 21 R HA 0.290 4.633 4.340 0.005 0.000 0.202 21 R C 1.317 177.679 176.300 0.103 0.000 0.898 21 R CA 0.646 56.828 56.100 0.137 0.000 1.046 21 R CB 0.462 30.845 30.300 0.138 0.000 1.026 21 R HN 0.532 nan 8.270 nan 0.000 0.512 22 G N 2.310 111.174 108.800 0.106 0.000 2.298 22 G HA2 -0.273 3.690 3.960 0.005 0.000 0.287 22 G HA3 -0.273 3.690 3.960 0.005 0.000 0.287 22 G C -0.166 174.770 174.900 0.060 0.000 1.075 22 G CA 0.538 45.683 45.100 0.075 0.000 0.960 22 G HN 0.442 nan 8.290 nan 0.000 0.502 23 S N -1.553 114.185 115.700 0.063 0.000 2.607 23 S HA 0.883 5.357 4.470 0.005 0.000 0.273 23 S C -3.020 171.594 174.600 0.024 0.000 1.148 23 S CA -1.483 56.744 58.200 0.046 0.000 0.833 23 S CB 2.954 66.189 63.200 0.059 0.000 1.130 23 S HN 0.102 nan 8.310 nan 0.000 0.470 24 P HA 0.330 nan 4.420 nan 0.000 0.268 24 P C -0.997 176.276 177.300 -0.046 0.000 1.208 24 P CA -0.110 62.974 63.100 -0.026 0.000 0.777 24 P CB 0.225 31.915 31.700 -0.017 0.000 0.875 25 A N 3.730 126.458 122.820 -0.155 0.000 2.294 25 A HA 0.440 4.763 4.320 0.005 0.000 0.316 25 A C 0.050 177.517 177.584 -0.196 0.000 1.359 25 A CA -0.513 51.326 52.037 -0.329 0.000 0.956 25 A CB -0.725 17.782 19.000 -0.822 0.000 1.155 25 A HN 0.439 nan 8.150 nan 0.000 0.544 26 I N 1.969 122.538 120.570 -0.002 0.000 2.488 26 I HA 0.219 4.392 4.170 0.005 0.000 0.299 26 I C 0.216 176.360 176.117 0.045 0.000 0.984 26 I CA -0.579 60.729 61.300 0.014 0.000 1.250 26 I CB 0.846 38.867 38.000 0.035 0.000 1.389 26 I HN 0.710 nan 8.210 nan 0.000 0.488 27 N N 2.212 120.914 118.700 0.004 0.000 2.747 27 N HA -0.134 4.610 4.740 0.005 0.000 0.249 27 N C -0.792 174.729 175.510 0.018 0.000 1.107 27 N CA 0.366 53.422 53.050 0.011 0.000 0.707 27 N CB -1.176 37.327 38.487 0.026 0.000 1.054 27 N HN 0.265 nan 8.380 nan 0.000 0.555 28 V N 0.489 120.383 119.914 -0.034 0.000 2.461 28 V HA 0.544 4.667 4.120 0.005 0.000 0.275 28 V C 1.070 177.133 176.094 -0.052 0.000 1.047 28 V CA -0.697 61.567 62.300 -0.060 0.000 0.955 28 V CB 1.466 33.166 31.823 -0.204 0.000 0.988 28 V HN 0.380 nan 8.190 nan 0.000 0.471 29 A N 5.455 128.267 122.820 -0.012 0.000 2.401 29 A HA 0.633 4.956 4.320 0.005 0.000 0.259 29 A C -0.388 177.195 177.584 -0.002 0.000 1.103 29 A CA -0.198 51.834 52.037 -0.008 0.000 0.789 29 A CB 0.451 19.498 19.000 0.079 0.000 1.035 29 A HN 0.715 nan 8.150 nan 0.000 0.491 30 V N 4.599 124.461 119.914 -0.088 0.000 2.577 30 V HA 0.386 4.509 4.120 0.005 0.000 0.303 30 V C -0.596 175.366 176.094 -0.220 0.000 1.042 30 V CA -0.563 61.691 62.300 -0.076 0.000 0.872 30 V CB 1.632 33.392 31.823 -0.105 0.000 0.998 30 V HN 0.970 nan 8.190 nan 0.000 0.423 31 H N 2.861 121.867 119.070 -0.106 0.000 2.529 31 H HA 0.637 5.196 4.556 0.005 0.000 0.348 31 H C -1.155 174.003 175.328 -0.284 0.000 1.079 31 H CA -0.556 55.347 56.048 -0.240 0.000 1.198 31 H CB 2.634 32.236 29.762 -0.267 0.000 1.521 31 H HN 0.411 nan 8.280 nan 0.000 0.514 32 V N 4.528 124.280 119.914 -0.269 0.000 2.513 32 V HA 0.342 4.465 4.120 0.005 0.000 0.299 32 V C -0.534 175.392 176.094 -0.279 0.000 1.035 32 V CA -0.588 61.657 62.300 -0.092 0.000 0.889 32 V CB 1.014 32.931 31.823 0.157 0.000 0.988 32 V HN 0.480 nan 8.190 nan 0.000 0.440 33 F N 2.655 122.714 119.950 0.181 0.000 2.577 33 F HA 0.726 5.256 4.527 0.005 0.000 0.318 33 F C 0.156 176.073 175.800 0.196 0.000 1.065 33 F CA -0.802 57.330 58.000 0.219 0.000 0.929 33 F CB 1.952 41.026 39.000 0.123 0.000 1.237 33 F HN 0.315 nan 8.300 nan 0.000 0.468 34 R N 1.679 122.368 120.500 0.315 0.000 2.637 34 R HA 0.385 4.728 4.340 0.005 0.000 0.291 34 R C -0.899 175.416 176.300 0.026 0.000 0.963 34 R CA -0.910 55.107 56.100 -0.138 0.000 0.901 34 R CB 1.543 31.547 30.300 -0.493 0.000 1.160 34 R HN 0.695 nan 8.270 nan 0.000 0.457 35 K N 2.652 122.928 120.400 -0.206 0.000 2.349 35 K HA 0.242 4.565 4.320 0.005 0.000 0.288 35 K C -0.640 175.761 176.600 -0.331 0.000 1.058 35 K CA -0.102 55.895 56.287 -0.482 0.000 0.953 35 K CB 1.018 33.082 32.500 -0.728 0.000 0.997 35 K HN 0.667 nan 8.250 nan 0.000 0.477 36 A N 3.306 125.963 122.820 -0.272 0.000 2.272 36 A HA 0.434 4.757 4.320 0.005 0.000 0.275 36 A C 1.108 178.577 177.584 -0.191 0.000 1.096 36 A CA 0.319 52.251 52.037 -0.175 0.000 0.822 36 A CB 0.650 19.582 19.000 -0.112 0.000 1.088 36 A HN 0.924 nan 8.150 nan 0.000 0.495 37 A N 0.195 122.935 122.820 -0.133 0.000 1.978 37 A HA -0.144 4.179 4.320 0.005 0.000 0.220 37 A C 1.343 178.853 177.584 -0.123 0.000 1.170 37 A CA 2.104 54.069 52.037 -0.120 0.000 0.636 37 A CB -0.720 18.230 19.000 -0.084 0.000 0.810 37 A HN 0.894 nan 8.150 nan 0.000 0.448 38 D N -1.884 118.445 120.400 -0.119 0.000 2.352 38 D HA 0.056 4.699 4.640 0.005 0.000 0.232 38 D C -0.232 175.973 176.300 -0.159 0.000 1.055 38 D CA 0.713 54.644 54.000 -0.115 0.000 0.891 38 D CB -0.316 40.432 40.800 -0.086 0.000 0.897 38 D HN 0.334 nan 8.370 nan 0.000 0.529 39 D N -0.865 119.399 120.400 -0.228 0.000 3.006 39 D HA -0.152 4.491 4.640 0.005 0.000 0.205 39 D C -0.069 175.972 176.300 -0.432 0.000 1.075 39 D CA 1.444 55.245 54.000 -0.331 0.000 1.000 39 D CB -1.921 38.732 40.800 -0.246 0.000 1.097 39 D HN 0.590 nan 8.370 nan 0.000 0.426 40 T N -3.160 111.197 114.554 -0.329 0.000 2.874 40 T HA 0.474 4.827 4.350 0.005 0.000 0.281 40 T C 0.202 174.681 174.700 -0.367 0.000 0.994 40 T CA -0.595 61.326 62.100 -0.299 0.000 1.015 40 T CB 1.058 69.857 68.868 -0.115 0.000 1.028 40 T HN 0.178 nan 8.240 nan 0.000 0.523 41 W N 1.652 122.906 121.300 -0.078 0.000 2.316 41 W HA 0.392 5.057 4.660 0.008 0.000 0.308 41 W C 0.432 177.005 176.519 0.090 0.000 1.106 41 W CA -0.796 56.516 57.345 -0.056 0.000 1.262 41 W CB 0.673 29.971 29.460 -0.269 0.000 1.233 41 W HN 0.813 nan 8.180 nan 0.000 0.447 42 E N 4.088 124.531 120.200 0.404 0.000 2.191 42 E HA 0.479 4.832 4.350 0.005 0.000 0.278 42 E C -2.555 174.331 176.600 0.477 0.000 0.972 42 E CA -2.587 54.029 56.400 0.361 0.000 0.804 42 E CB 1.375 31.194 29.700 0.198 0.000 1.110 42 E HN 0.037 nan 8.360 nan 0.000 0.394 43 P HA -0.087 nan 4.420 nan 0.000 0.264 43 P C -1.185 176.223 177.300 0.180 0.000 1.183 43 P CA 0.277 63.473 63.100 0.160 0.000 0.763 43 P CB 0.215 31.985 31.700 0.116 0.000 0.807 44 F N 3.002 122.908 119.950 -0.073 0.000 2.496 44 F HA 0.591 5.121 4.527 0.004 0.000 0.274 44 F C -0.073 175.706 175.800 -0.035 0.000 0.924 44 F CA 0.570 58.579 58.000 0.015 0.000 1.147 44 F CB 0.426 39.510 39.000 0.141 0.000 0.969 44 F HN 0.386 nan 8.300 nan 0.000 0.749 45 A N -0.156 122.592 122.820 -0.119 0.000 2.597 45 A HA 0.657 4.980 4.320 0.005 0.000 0.292 45 A C -1.122 176.336 177.584 -0.211 0.000 1.057 45 A CA 0.094 52.002 52.037 -0.215 0.000 0.674 45 A CB 0.601 19.466 19.000 -0.224 0.000 1.278 45 A HN 0.584 nan 8.150 nan 0.000 0.416 46 S N -0.586 114.966 115.700 -0.247 0.000 2.615 46 S HA 0.989 5.462 4.470 0.005 0.000 0.269 46 S C -0.169 174.266 174.600 -0.275 0.000 1.161 46 S CA 0.003 57.991 58.200 -0.353 0.000 0.817 46 S CB 1.155 63.978 63.200 -0.629 0.000 1.131 46 S HN 2.702 nan 8.310 nan 0.000 0.467 47 G N 0.272 108.898 108.800 -0.291 0.000 2.340 47 G HA2 0.551 4.514 3.960 0.005 0.000 0.299 47 G HA3 0.551 4.514 3.960 0.005 0.000 0.299 47 G C -2.360 172.443 174.900 -0.163 0.000 1.291 47 G CA -0.857 44.130 45.100 -0.188 0.000 0.841 47 G HN 0.625 nan 8.290 nan 0.000 0.500 48 K N 1.025 121.361 120.400 -0.106 0.000 2.316 48 K HA 0.582 4.906 4.320 0.005 0.000 0.251 48 K C 0.244 176.804 176.600 -0.068 0.000 0.934 48 K CA -0.508 55.732 56.287 -0.079 0.000 0.802 48 K CB 1.783 34.252 32.500 -0.052 0.000 1.171 48 K HN 0.930 nan 8.250 nan 0.000 0.426 49 T N -0.972 113.538 114.554 -0.073 0.000 2.903 49 T HA 0.082 4.435 4.350 0.005 0.000 0.314 49 T C 0.913 175.590 174.700 -0.038 0.000 1.078 49 T CA -0.450 61.609 62.100 -0.068 0.000 1.114 49 T CB 0.483 69.292 68.868 -0.098 0.000 0.987 49 T HN 0.550 nan 8.240 nan 0.000 0.548 50 S N 1.365 117.053 115.700 -0.019 0.000 2.652 50 S HA 0.251 4.724 4.470 0.005 0.000 0.267 50 S C 1.160 175.756 174.600 -0.006 0.000 1.201 50 S CA -0.866 57.332 58.200 -0.004 0.000 0.996 50 S CB 0.475 63.686 63.200 0.019 0.000 1.054 50 S HN 0.734 nan 8.310 nan 0.000 0.561 51 E N 0.785 120.984 120.200 -0.002 0.000 2.267 51 E HA -0.104 4.249 4.350 0.005 0.000 0.197 51 E C 1.861 178.462 176.600 0.001 0.000 0.998 51 E CA 1.466 57.866 56.400 -0.000 0.000 0.830 51 E CB -0.433 29.267 29.700 -0.001 0.000 0.751 51 E HN 0.768 nan 8.360 nan 0.000 0.491 52 S N -1.378 114.325 115.700 0.004 0.000 2.577 52 S HA 0.277 4.750 4.470 0.005 0.000 0.219 52 S C 1.433 176.030 174.600 -0.005 0.000 0.962 52 S CA 0.456 58.660 58.200 0.007 0.000 0.921 52 S CB 0.533 63.746 63.200 0.022 0.000 0.789 52 S HN 0.247 nan 8.310 nan 0.000 0.497 53 G N 0.605 109.392 108.800 -0.023 0.000 2.148 53 G HA2 -0.232 3.731 3.960 0.005 0.000 0.254 53 G HA3 -0.232 3.731 3.960 0.005 0.000 0.254 53 G C -0.288 174.572 174.900 -0.066 0.000 0.981 53 G CA 0.253 45.317 45.100 -0.060 0.000 0.670 53 G HN 0.619 nan 8.290 nan 0.000 0.528 54 E N -1.024 119.157 120.200 -0.030 0.000 2.221 54 E HA 0.716 5.069 4.350 0.005 0.000 0.268 54 E C -0.952 175.614 176.600 -0.055 0.000 0.933 54 E CA -1.103 55.261 56.400 -0.060 0.000 0.809 54 E CB 2.217 31.941 29.700 0.041 0.000 1.190 54 E HN 0.181 nan 8.360 nan 0.000 0.406 55 L N 2.701 123.818 121.223 -0.177 0.000 2.415 55 L HA 0.300 4.643 4.340 0.005 0.000 0.268 55 L C -1.314 175.404 176.870 -0.252 0.000 0.984 55 L CA -0.273 54.484 54.840 -0.137 0.000 0.853 55 L CB 0.743 42.722 42.059 -0.132 0.000 1.215 55 L HN 0.567 nan 8.230 nan 0.000 0.419 56 H N 2.998 122.024 119.070 -0.072 0.000 2.615 56 H HA 0.570 5.128 4.556 0.003 0.000 0.346 56 H C 0.720 176.002 175.328 -0.078 0.000 1.200 56 H CA 0.003 56.009 56.048 -0.070 0.000 1.264 56 H CB 1.967 31.695 29.762 -0.057 0.000 1.699 56 H HN 0.773 nan 8.280 nan 0.000 0.567 57 G N 0.854 109.683 108.800 0.047 0.000 2.143 57 G HA2 -0.268 3.695 3.960 0.005 0.000 0.248 57 G HA3 -0.268 3.695 3.960 0.005 0.000 0.248 57 G C 1.080 175.942 174.900 -0.064 0.000 0.991 57 G CA 0.581 45.675 45.100 -0.009 0.000 0.689 57 G HN 0.530 nan 8.290 nan 0.000 0.522 58 L N -0.987 120.180 121.223 -0.092 0.000 2.083 58 L HA 0.183 4.526 4.340 0.005 0.000 0.209 58 L C 1.732 178.516 176.870 -0.144 0.000 1.083 58 L CA 2.029 56.796 54.840 -0.122 0.000 0.752 58 L CB -0.105 41.881 42.059 -0.121 0.000 0.899 58 L HN 0.475 nan 8.230 nan 0.000 0.433 59 T N -2.428 112.054 114.554 -0.121 0.000 2.671 59 T HA 0.429 4.782 4.350 0.005 0.000 0.300 59 T C -0.970 173.704 174.700 -0.042 0.000 1.238 59 T CA -0.170 61.874 62.100 -0.093 0.000 1.020 59 T CB 1.614 70.491 68.868 0.015 0.000 1.503 59 T HN 0.161 nan 8.240 nan 0.000 0.497 60 T N -0.903 113.668 114.554 0.027 0.000 2.916 60 T HA 0.554 4.907 4.350 0.005 0.000 0.292 60 T C 0.866 175.642 174.700 0.127 0.000 1.064 60 T CA -0.686 61.445 62.100 0.052 0.000 1.011 60 T CB 1.705 70.599 68.868 0.042 0.000 1.152 60 T HN 0.623 nan 8.240 nan 0.000 0.510 61 E N 0.355 120.626 120.200 0.119 0.000 2.118 61 E HA -0.181 4.172 4.350 0.005 0.000 0.195 61 E C 1.855 178.557 176.600 0.170 0.000 0.992 61 E CA 1.388 57.886 56.400 0.164 0.000 0.804 61 E CB 0.028 29.801 29.700 0.122 0.000 0.741 61 E HN 0.717 nan 8.360 nan 0.000 0.458 62 E N 0.583 120.859 120.200 0.127 0.000 2.077 62 E HA -0.199 4.154 4.350 0.005 0.000 0.193 62 E C 1.895 178.588 176.600 0.156 0.000 0.989 62 E CA 1.039 57.508 56.400 0.115 0.000 0.800 62 E CB -0.001 29.747 29.700 0.080 0.000 0.746 62 E HN 0.346 nan 8.360 nan 0.000 0.452 63 E N -0.216 120.102 120.200 0.196 0.000 2.216 63 E HA -0.077 4.276 4.350 0.005 0.000 0.192 63 E C 0.449 177.328 176.600 0.465 0.000 0.988 63 E CA 0.044 56.610 56.400 0.276 0.000 0.834 63 E CB 0.060 29.886 29.700 0.210 0.000 0.772 63 E HN 0.037 nan 8.360 nan 0.000 0.479 64 F N 2.851 122.943 119.950 0.237 0.000 2.640 64 F HA 0.113 4.644 4.527 0.007 0.000 0.354 64 F C 0.224 176.089 175.800 0.109 0.000 1.213 64 F CA -1.288 56.812 58.000 0.166 0.000 1.314 64 F CB -0.266 38.762 39.000 0.048 0.000 1.679 64 F HN -0.299 nan 8.300 nan 0.000 0.622 65 V N 0.216 120.162 119.914 0.053 0.000 3.133 65 V HA 0.322 4.445 4.120 0.005 0.000 0.305 65 V C 0.520 176.533 176.094 -0.134 0.000 1.084 65 V CA -1.115 61.171 62.300 -0.024 0.000 1.089 65 V CB 0.592 32.434 31.823 0.032 0.000 1.073 65 V HN 0.435 nan 8.190 nan 0.000 0.477 66 E N 1.067 121.208 120.200 -0.098 0.000 2.437 66 E HA 0.462 4.815 4.350 0.005 0.000 0.263 66 E C 0.403 176.937 176.600 -0.110 0.000 1.030 66 E CA 1.028 57.370 56.400 -0.097 0.000 0.934 66 E CB 0.518 30.190 29.700 -0.047 0.000 0.943 66 E HN 1.254 nan 8.360 nan 0.000 0.444 67 G N 1.266 109.993 108.800 -0.121 0.000 2.359 67 G HA2 0.130 4.093 3.960 0.005 0.000 0.293 67 G HA3 0.130 4.093 3.960 0.005 0.000 0.293 67 G C -1.330 173.401 174.900 -0.281 0.000 1.300 67 G CA -1.092 43.861 45.100 -0.244 0.000 0.888 67 G HN 0.393 nan 8.290 nan 0.000 0.541 68 I N 0.763 121.107 120.570 -0.376 0.000 2.331 68 I HA 0.501 4.674 4.170 0.005 0.000 0.292 68 I C -0.726 175.138 176.117 -0.421 0.000 0.998 68 I CA -0.577 60.562 61.300 -0.269 0.000 1.267 68 I CB 1.176 39.098 38.000 -0.130 0.000 1.386 68 I HN 0.413 nan 8.210 nan 0.000 0.476 69 Y N 4.806 124.873 120.300 -0.389 0.000 2.524 69 Y HA 0.494 5.048 4.550 0.005 0.000 0.344 69 Y C -0.080 175.622 175.900 -0.331 0.000 1.012 69 Y CA -0.892 56.990 58.100 -0.363 0.000 1.068 69 Y CB 1.911 39.961 38.460 -0.682 0.000 1.249 69 Y HN 0.376 nan 8.280 nan 0.000 0.468 70 K N 1.706 122.057 120.400 -0.082 0.000 2.426 70 K HA 0.692 5.015 4.320 0.005 0.000 0.254 70 K C -2.081 174.551 176.600 0.052 0.000 0.936 70 K CA -0.593 55.555 56.287 -0.231 0.000 0.801 70 K CB 1.394 33.347 32.500 -0.912 0.000 1.139 70 K HN 0.532 nan 8.250 nan 0.000 0.424 71 V N 3.985 123.960 119.914 0.102 0.000 2.347 71 V HA 0.254 4.377 4.120 0.005 0.000 0.280 71 V C -0.385 175.737 176.094 0.045 0.000 1.021 71 V CA -0.657 61.710 62.300 0.111 0.000 0.847 71 V CB 1.088 32.996 31.823 0.142 0.000 0.990 71 V HN 0.823 nan 8.190 nan 0.000 0.444 72 E N 5.081 125.319 120.200 0.063 0.000 2.151 72 E HA 0.594 4.947 4.350 0.005 0.000 0.275 72 E C -1.179 175.426 176.600 0.008 0.000 0.936 72 E CA -0.573 55.817 56.400 -0.016 0.000 0.777 72 E CB 1.311 30.987 29.700 -0.041 0.000 1.108 72 E HN 0.657 nan 8.360 nan 0.000 0.401 73 I N 3.892 124.441 120.570 -0.033 0.000 2.362 73 I HA 0.189 4.363 4.170 0.005 0.000 0.289 73 I C -0.607 175.511 176.117 0.002 0.000 0.994 73 I CA -0.856 60.419 61.300 -0.041 0.000 1.158 73 I CB 1.585 39.515 38.000 -0.116 0.000 1.315 73 I HN 0.432 nan 8.210 nan 0.000 0.451 74 D N 5.183 125.601 120.400 0.031 0.000 2.619 74 D HA 0.034 4.678 4.640 0.005 0.000 0.224 74 D C 1.619 177.958 176.300 0.065 0.000 1.133 74 D CA 0.071 54.117 54.000 0.077 0.000 1.017 74 D CB 0.673 41.529 40.800 0.093 0.000 1.077 74 D HN 0.641 nan 8.370 nan 0.000 0.503 75 T N -1.627 112.970 114.554 0.072 0.000 2.867 75 T HA -0.195 4.158 4.350 0.005 0.000 0.268 75 T C 1.742 176.585 174.700 0.239 0.000 1.057 75 T CA 0.719 62.879 62.100 0.100 0.000 1.136 75 T CB 0.213 69.171 68.868 0.150 0.000 0.874 75 T HN 0.198 nan 8.240 nan 0.000 0.466 76 K N 1.000 121.536 120.400 0.227 0.000 2.026 76 K HA -0.073 4.250 4.320 0.005 0.000 0.208 76 K C 2.560 179.271 176.600 0.185 0.000 1.048 76 K CA 1.510 57.934 56.287 0.229 0.000 0.929 76 K CB -0.315 32.264 32.500 0.133 0.000 0.713 76 K HN 0.353 nan 8.250 nan 0.000 0.439 77 S N 0.043 115.820 115.700 0.129 0.000 2.383 77 S HA -0.161 4.312 4.470 0.005 0.000 0.227 77 S C 1.555 176.195 174.600 0.068 0.000 1.026 77 S CA 1.136 59.389 58.200 0.089 0.000 0.981 77 S CB -0.475 62.769 63.200 0.074 0.000 0.818 77 S HN 0.415 nan 8.310 nan 0.000 0.472 78 Y N 1.018 121.269 120.300 -0.082 0.000 2.097 78 Y HA -0.237 4.313 4.550 0.000 0.000 0.282 78 Y C 1.874 177.653 175.900 -0.202 0.000 1.152 78 Y CA 1.469 59.435 58.100 -0.225 0.000 1.136 78 Y CB -0.622 37.581 38.460 -0.429 0.000 0.975 78 Y HN 0.292 nan 8.280 nan 0.000 0.498 79 W N 0.602 121.909 121.300 0.011 0.000 2.388 79 W HA -0.096 4.571 4.660 0.010 0.000 0.294 79 W C 2.415 178.883 176.519 -0.084 0.000 1.212 79 W CA 1.156 58.461 57.345 -0.067 0.000 1.271 79 W CB -0.184 29.314 29.460 0.064 0.000 1.126 79 W HN -0.102 nan 8.180 nan 0.000 0.535 80 K N 0.121 120.623 120.400 0.170 0.000 2.147 80 K HA -0.109 4.214 4.320 0.005 0.000 0.205 80 K C 2.170 178.783 176.600 0.022 0.000 1.049 80 K CA 1.300 57.641 56.287 0.090 0.000 0.936 80 K CB -0.439 32.107 32.500 0.076 0.000 0.722 80 K HN 0.107 nan 8.250 nan 0.000 0.446 81 A N 0.870 123.666 122.820 -0.040 0.000 2.121 81 A HA -0.043 4.280 4.320 0.005 0.000 0.218 81 A C 1.745 179.273 177.584 -0.093 0.000 1.154 81 A CA 0.938 52.931 52.037 -0.073 0.000 0.679 81 A CB -0.259 18.681 19.000 -0.099 0.000 0.795 81 A HN 0.175 nan 8.150 nan 0.000 0.458 82 L N -1.055 120.100 121.223 -0.112 0.000 2.611 82 L HA 0.212 4.555 4.340 0.005 0.000 0.229 82 L C 1.510 178.394 176.870 0.024 0.000 1.137 82 L CA 0.426 55.227 54.840 -0.066 0.000 0.901 82 L CB -0.118 41.882 42.059 -0.097 0.000 1.098 82 L HN 0.532 nan 8.230 nan 0.000 0.456 83 G N 1.248 110.067 108.800 0.031 0.000 2.198 83 G HA2 -0.294 3.669 3.960 0.005 0.000 0.260 83 G HA3 -0.294 3.669 3.960 0.005 0.000 0.260 83 G C 0.034 174.976 174.900 0.070 0.000 1.025 83 G CA 0.112 45.239 45.100 0.045 0.000 0.769 83 G HN 0.341 nan 8.290 nan 0.000 0.507 84 I N 0.942 121.581 120.570 0.115 0.000 2.433 84 I HA 0.463 4.636 4.170 0.005 0.000 0.292 84 I C 0.705 176.884 176.117 0.103 0.000 1.001 84 I CA -0.695 60.673 61.300 0.113 0.000 1.119 84 I CB 2.081 40.183 38.000 0.169 0.000 1.289 84 I HN 0.214 nan 8.210 nan 0.000 0.438 85 S N 8.315 124.044 115.700 0.049 0.000 2.439 85 S HA 0.540 5.013 4.470 0.005 0.000 0.282 85 S C -2.307 172.255 174.600 -0.062 0.000 1.170 85 S CA -0.895 57.320 58.200 0.025 0.000 1.054 85 S CB 0.586 63.805 63.200 0.032 0.000 0.956 85 S HN 0.400 nan 8.310 nan 0.000 0.490 86 P HA 0.381 nan 4.420 nan 0.000 0.288 86 P C 0.200 177.295 177.300 -0.343 0.000 1.297 86 P CA -0.831 62.102 63.100 -0.278 0.000 0.864 86 P CB 0.800 32.464 31.700 -0.060 0.000 1.237 87 F N 0.229 119.741 119.950 -0.731 0.000 2.179 87 F HA 0.087 4.616 4.527 0.003 0.000 0.292 87 F C 0.880 176.420 175.800 -0.434 0.000 1.089 87 F CA 0.979 58.528 58.000 -0.751 0.000 1.295 87 F CB -0.621 37.740 39.000 -1.064 0.000 1.041 87 F HN 0.270 nan 8.300 nan 0.000 0.487 88 H N 0.351 119.355 119.070 -0.109 0.000 2.505 88 H HA 0.181 4.739 4.556 0.004 0.000 0.351 88 H C 1.208 176.446 175.328 -0.151 0.000 1.151 88 H CA -0.178 55.792 56.048 -0.130 0.000 1.339 88 H CB 0.738 30.599 29.762 0.165 0.000 1.483 88 H HN 0.031 nan 8.280 nan 0.000 0.558 89 E N 1.373 121.489 120.200 -0.140 0.000 2.152 89 E HA -0.058 4.295 4.350 0.005 0.000 0.192 89 E C 0.272 176.823 176.600 -0.081 0.000 0.983 89 E CA 1.073 57.367 56.400 -0.176 0.000 0.818 89 E CB 0.178 29.668 29.700 -0.351 0.000 0.758 89 E HN 0.758 nan 8.360 nan 0.000 0.467 90 H N -3.316 115.797 119.070 0.072 0.000 2.917 90 H HA 0.630 5.189 4.556 0.004 0.000 0.299 90 H C -1.344 173.936 175.328 -0.080 0.000 1.418 90 H CA -0.840 55.210 56.048 0.004 0.000 1.138 90 H CB 0.844 30.596 29.762 -0.017 0.000 1.830 90 H HN -0.053 nan 8.280 nan 0.000 0.514 91 A N 1.039 123.825 122.820 -0.057 0.000 2.330 91 A HA 0.491 4.815 4.320 0.005 0.000 0.327 91 A C -0.477 177.056 177.584 -0.085 0.000 1.155 91 A CA -0.699 51.099 52.037 -0.399 0.000 0.803 91 A CB 1.102 19.504 19.000 -0.997 0.000 1.208 91 A HN 0.606 nan 8.150 nan 0.000 0.477 92 E N 1.145 121.357 120.200 0.021 0.000 2.210 92 E HA 0.528 4.882 4.350 0.005 0.000 0.266 92 E C -1.468 175.177 176.600 0.075 0.000 0.883 92 E CA -0.741 55.684 56.400 0.042 0.000 0.761 92 E CB 2.388 32.136 29.700 0.080 0.000 1.156 92 E HN 0.348 nan 8.360 nan 0.000 0.412 93 V N 2.998 122.957 119.914 0.075 0.000 2.443 93 V HA 0.313 4.436 4.120 0.005 0.000 0.293 93 V C -0.440 175.787 176.094 0.222 0.000 1.021 93 V CA -0.813 61.581 62.300 0.157 0.000 0.848 93 V CB 1.662 33.575 31.823 0.149 0.000 0.998 93 V HN 0.405 nan 8.190 nan 0.000 0.424 94 V N 6.493 126.546 119.914 0.232 0.000 2.487 94 V HA 0.763 4.886 4.120 0.005 0.000 0.298 94 V C -0.557 175.733 176.094 0.327 0.000 1.028 94 V CA -0.527 61.890 62.300 0.195 0.000 0.860 94 V CB 1.322 33.224 31.823 0.131 0.000 0.991 94 V HN 0.846 nan 8.190 nan 0.000 0.427 95 F N 1.045 121.083 119.950 0.146 0.000 2.713 95 F HA 0.762 5.292 4.527 0.005 0.000 0.311 95 F C -0.548 175.340 175.800 0.146 0.000 1.141 95 F CA -0.870 57.211 58.000 0.135 0.000 0.939 95 F CB 1.470 40.545 39.000 0.125 0.000 1.325 95 F HN 0.226 nan 8.300 nan 0.000 0.453 96 T N 2.179 116.873 114.554 0.233 0.000 2.767 96 T HA 0.691 5.044 4.350 0.005 0.000 0.288 96 T C -0.027 174.816 174.700 0.239 0.000 0.963 96 T CA -0.214 61.956 62.100 0.116 0.000 1.019 96 T CB 1.122 70.045 68.868 0.092 0.000 0.923 96 T HN 0.911 nan 8.240 nan 0.000 0.468 97 A N 4.504 127.361 122.820 0.062 0.000 2.409 97 A HA 0.523 4.846 4.320 0.005 0.000 0.262 97 A C 0.224 177.843 177.584 0.059 0.000 1.113 97 A CA -0.559 51.456 52.037 -0.037 0.000 0.790 97 A CB 0.117 18.760 19.000 -0.596 0.000 1.046 97 A HN 0.770 nan 8.150 nan 0.000 0.496 98 N N 1.989 120.815 118.700 0.210 0.000 2.410 98 N HA 0.167 4.910 4.740 0.005 0.000 0.287 98 N C -0.734 174.869 175.510 0.156 0.000 1.044 98 N CA -0.486 52.653 53.050 0.148 0.000 0.881 98 N CB 2.019 40.593 38.487 0.145 0.000 1.405 98 N HN 0.569 nan 8.380 nan 0.000 0.490 99 D N 0.474 120.930 120.400 0.094 0.000 2.219 99 D HA -0.059 4.584 4.640 0.005 0.000 0.205 99 D C 1.330 177.671 176.300 0.069 0.000 0.970 99 D CA 1.173 55.225 54.000 0.086 0.000 0.851 99 D CB 0.339 41.174 40.800 0.058 0.000 0.943 99 D HN 0.382 nan 8.370 nan 0.000 0.488 100 S N 0.082 115.817 115.700 0.058 0.000 2.356 100 S HA -0.034 4.439 4.470 0.005 0.000 0.223 100 S C 1.479 176.099 174.600 0.032 0.000 1.032 100 S CA 1.004 59.228 58.200 0.040 0.000 1.005 100 S CB -0.591 62.631 63.200 0.036 0.000 0.867 100 S HN 0.356 nan 8.310 nan 0.000 0.449 101 G N 2.406 111.230 108.800 0.040 0.000 2.653 101 G HA2 0.386 4.349 3.960 0.005 0.000 0.265 101 G HA3 0.386 4.349 3.960 0.005 0.000 0.265 101 G C -2.780 172.099 174.900 -0.035 0.000 1.237 101 G CA -1.138 43.963 45.100 0.001 0.000 0.946 101 G HN 0.150 nan 8.290 nan 0.000 0.522 102 P HA 0.205 nan 4.420 nan 0.000 0.270 102 P C 0.131 177.320 177.300 -0.184 0.000 1.227 102 P CA -0.084 62.942 63.100 -0.123 0.000 0.788 102 P CB 0.579 32.192 31.700 -0.144 0.000 0.926 103 R N -0.187 120.254 120.500 -0.098 0.000 2.397 103 R HA 0.211 4.554 4.340 0.005 0.000 0.241 103 R C 0.281 176.607 176.300 0.042 0.000 0.914 103 R CA 0.168 56.273 56.100 0.009 0.000 1.071 103 R CB 0.153 30.500 30.300 0.079 0.000 1.116 103 R HN 0.380 nan 8.270 nan 0.000 0.524 104 R N 0.045 120.488 120.500 -0.095 0.000 2.494 104 R HA 0.354 4.697 4.340 0.005 0.000 0.305 104 R C -1.253 174.959 176.300 -0.146 0.000 0.959 104 R CA -0.692 55.399 56.100 -0.015 0.000 0.864 104 R CB 1.543 31.834 30.300 -0.014 0.000 1.159 104 R HN -0.056 nan 8.270 nan 0.000 0.446 105 Y N 0.596 120.874 120.300 -0.037 0.000 2.328 105 Y HA 0.303 4.855 4.550 0.004 0.000 0.336 105 Y C 0.209 176.026 175.900 -0.138 0.000 0.960 105 Y CA -0.638 57.410 58.100 -0.087 0.000 1.134 105 Y CB 2.364 40.778 38.460 -0.077 0.000 1.166 105 Y HN 0.417 nan 8.280 nan 0.000 0.464 106 T N 5.312 119.856 114.554 -0.017 0.000 2.770 106 T HA 0.475 4.828 4.350 0.005 0.000 0.283 106 T C -0.374 174.274 174.700 -0.087 0.000 0.988 106 T CA -0.532 61.528 62.100 -0.066 0.000 0.957 106 T CB 0.419 69.246 68.868 -0.068 0.000 0.930 106 T HN 0.267 nan 8.240 nan 0.000 0.443 107 I N 3.522 124.026 120.570 -0.110 0.000 2.307 107 I HA 0.497 4.670 4.170 0.005 0.000 0.289 107 I C 0.515 176.582 176.117 -0.083 0.000 1.021 107 I CA -0.867 60.365 61.300 -0.113 0.000 1.224 107 I CB 0.295 38.222 38.000 -0.120 0.000 1.376 107 I HN 0.635 nan 8.210 nan 0.000 0.470 108 A N 5.685 128.469 122.820 -0.061 0.000 2.312 108 A HA 0.913 5.236 4.320 0.005 0.000 0.326 108 A C -0.231 177.339 177.584 -0.024 0.000 1.172 108 A CA -0.469 51.540 52.037 -0.047 0.000 0.821 108 A CB 1.304 20.283 19.000 -0.035 0.000 1.166 108 A HN 0.800 nan 8.150 nan 0.000 0.493 109 A N 1.366 124.168 122.820 -0.030 0.000 2.393 109 A HA 0.679 5.002 4.320 0.005 0.000 0.306 109 A C -1.360 176.229 177.584 0.008 0.000 1.050 109 A CA -0.422 51.614 52.037 -0.002 0.000 0.724 109 A CB 1.250 20.217 19.000 -0.055 0.000 1.248 109 A HN 1.561 nan 8.150 nan 0.000 0.424 110 L N 3.058 124.325 121.223 0.072 0.000 2.319 110 L HA 0.670 5.013 4.340 0.005 0.000 0.281 110 L C -1.338 175.636 176.870 0.174 0.000 1.005 110 L CA -0.239 54.655 54.840 0.091 0.000 0.828 110 L CB 0.977 43.089 42.059 0.089 0.000 1.227 110 L HN 0.616 nan 8.230 nan 0.000 0.415 111 L N 4.400 125.740 121.223 0.196 0.000 2.307 111 L HA 0.691 5.034 4.340 0.005 0.000 0.284 111 L C -0.018 177.197 176.870 0.576 0.000 1.023 111 L CA -0.333 54.733 54.840 0.377 0.000 0.810 111 L CB 1.669 43.900 42.059 0.287 0.000 1.231 111 L HN 0.633 nan 8.230 nan 0.000 0.423 112 S N 2.096 118.109 115.700 0.523 0.000 2.671 112 S HA 0.469 4.943 4.470 0.005 0.000 0.299 112 S C -2.046 172.518 174.600 -0.059 0.000 1.116 112 S CA -1.031 57.337 58.200 0.280 0.000 0.912 112 S CB 2.309 65.602 63.200 0.154 0.000 1.130 112 S HN 0.355 nan 8.310 nan 0.000 0.501 113 P HA -0.044 nan 4.420 nan 0.000 0.216 113 P C 0.083 177.235 177.300 -0.246 0.000 1.150 113 P CA 1.397 64.038 63.100 -0.766 0.000 0.837 113 P CB 0.048 31.383 31.700 -0.607 0.000 0.786 114 Y N -2.037 118.210 120.300 -0.087 0.000 2.584 114 Y HA 0.454 5.007 4.550 0.004 0.000 0.254 114 Y C 0.699 176.651 175.900 0.087 0.000 1.177 114 Y CA -0.080 57.992 58.100 -0.047 0.000 1.216 114 Y CB 0.594 38.938 38.460 -0.193 0.000 1.172 114 Y HN -0.171 nan 8.280 nan 0.000 0.529 115 S N 0.005 115.901 115.700 0.327 0.000 2.547 115 S HA 0.642 5.115 4.470 0.005 0.000 0.270 115 S C -1.868 172.906 174.600 0.290 0.000 1.150 115 S CA -0.531 57.820 58.200 0.252 0.000 0.850 115 S CB 0.845 64.115 63.200 0.117 0.000 1.118 115 S HN 0.187 nan 8.310 nan 0.000 0.461 116 Y N -0.238 120.115 120.300 0.087 0.000 2.571 116 Y HA 0.853 5.407 4.550 0.006 0.000 0.341 116 Y C -0.897 175.020 175.900 0.027 0.000 1.076 116 Y CA -0.891 57.240 58.100 0.053 0.000 1.029 116 Y CB 1.014 39.481 38.460 0.012 0.000 1.308 116 Y HN 0.457 nan 8.280 nan 0.000 0.461 117 S N 1.052 116.885 115.700 0.221 0.000 2.566 117 S HA 0.770 5.243 4.470 0.005 0.000 0.298 117 S C -1.077 173.639 174.600 0.193 0.000 1.083 117 S CA -0.814 57.467 58.200 0.134 0.000 0.978 117 S CB 1.959 65.200 63.200 0.068 0.000 1.073 117 S HN 0.847 nan 8.310 nan 0.000 0.491 118 T N 1.376 116.017 114.554 0.145 0.000 2.912 118 T HA 0.692 5.045 4.350 0.005 0.000 0.299 118 T C -1.303 173.429 174.700 0.055 0.000 1.052 118 T CA -0.266 61.898 62.100 0.106 0.000 0.996 118 T CB 1.392 70.341 68.868 0.135 0.000 1.070 118 T HN 0.548 nan 8.240 nan 0.000 0.465 119 T N 2.709 117.276 114.554 0.022 0.000 2.900 119 T HA 0.775 5.128 4.350 0.005 0.000 0.295 119 T C -0.868 173.815 174.700 -0.029 0.000 1.044 119 T CA -0.643 61.457 62.100 0.001 0.000 0.995 119 T CB 1.609 70.478 68.868 0.001 0.000 1.072 119 T HN 0.858 nan 8.240 nan 0.000 0.473 120 A N 2.029 124.825 122.820 -0.040 0.000 2.303 120 A HA 0.737 5.061 4.320 0.005 0.000 0.320 120 A C -0.616 176.932 177.584 -0.059 0.000 1.192 120 A CA -0.611 51.383 52.037 -0.071 0.000 0.821 120 A CB 0.653 19.601 19.000 -0.086 0.000 1.188 120 A HN 0.669 nan 8.150 nan 0.000 0.492 121 V N 3.647 123.520 119.914 -0.069 0.000 2.334 121 V HA 0.398 4.521 4.120 0.005 0.000 0.281 121 V C -0.455 175.573 176.094 -0.109 0.000 1.016 121 V CA -0.462 61.796 62.300 -0.071 0.000 0.832 121 V CB 1.177 32.967 31.823 -0.055 0.000 0.999 121 V HN 0.604 nan 8.190 nan 0.000 0.439 122 V N 4.817 124.645 119.914 -0.143 0.000 2.378 122 V HA 0.703 4.826 4.120 0.005 0.000 0.288 122 V C 0.292 176.269 176.094 -0.194 0.000 1.016 122 V CA -0.231 61.912 62.300 -0.261 0.000 0.840 122 V CB 1.684 33.303 31.823 -0.340 0.000 0.994 122 V HN 1.010 nan 8.190 nan 0.000 0.431 123 T N 1.227 115.672 114.554 -0.182 0.000 2.887 123 T HA 0.626 4.979 4.350 0.005 0.000 0.292 123 T C -0.550 174.092 174.700 -0.098 0.000 1.087 123 T CA -0.890 61.144 62.100 -0.111 0.000 1.009 123 T CB 2.447 71.272 68.868 -0.072 0.000 1.203 123 T HN 0.361 nan 8.240 nan 0.000 0.518 124 N N 0.000 118.664 118.700 -0.061 0.000 1.763 124 N HA 0.000 4.743 4.740 0.005 0.000 0.220 124 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 124 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667