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 2cbq_1_B DATA FIRST_RESID 2 DATA SEQUENCE APTATVTPSS GLSDGTVVKV AGAGLQAGTA YWVYQRAAVD TGVHASNPAD DATA SEQUENCE LSSVTADANG SASTSLTVRR SFEGFLFDGT RWGTVDcTTA AcQVGLSDAA DATA SEQUENCE GNGPEGVAIS FNH 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.583 177.584 -0.002 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 P HA 0.385 nan 4.420 nan 0.000 0.264 3 P C 0.014 177.298 177.300 -0.027 0.000 1.193 3 P CA 0.511 63.597 63.100 -0.024 0.000 0.763 3 P CB 0.645 32.338 31.700 -0.012 0.000 0.810 4 T N -0.287 114.239 114.554 -0.046 0.000 2.916 4 T HA 0.881 5.231 4.350 -0.000 0.000 0.292 4 T C -0.877 173.788 174.700 -0.058 0.000 1.064 4 T CA -0.952 61.124 62.100 -0.040 0.000 1.011 4 T CB 2.202 71.051 68.868 -0.032 0.000 1.152 4 T HN 0.422 nan 8.240 nan 0.000 0.510 5 A N 1.018 123.808 122.820 -0.050 0.000 2.587 5 A HA 0.950 5.270 4.320 -0.000 0.000 0.293 5 A C -0.366 177.189 177.584 -0.049 0.000 1.087 5 A CA -0.836 51.166 52.037 -0.059 0.000 0.692 5 A CB 1.549 20.511 19.000 -0.063 0.000 1.291 5 A HN 1.587 nan 8.150 nan 0.000 0.407 6 T N -1.689 112.834 114.554 -0.051 0.000 2.933 6 T HA 0.677 5.027 4.350 -0.000 0.000 0.305 6 T C -1.194 173.476 174.700 -0.050 0.000 1.092 6 T CA -0.643 61.430 62.100 -0.046 0.000 1.008 6 T CB 1.258 70.103 68.868 -0.040 0.000 1.102 6 T HN 1.091 nan 8.240 nan 0.000 0.469 7 V N 2.487 122.370 119.914 -0.052 0.000 2.483 7 V HA 0.732 4.851 4.120 -0.000 0.000 0.297 7 V C -0.414 175.646 176.094 -0.057 0.000 1.027 7 V CA -0.572 61.693 62.300 -0.058 0.000 0.855 7 V CB 1.896 33.676 31.823 -0.071 0.000 0.995 7 V HN 1.190 nan 8.190 nan 0.000 0.424 8 T N 6.712 121.234 114.554 -0.054 0.000 2.937 8 T HA 0.481 4.831 4.350 -0.000 0.000 0.297 8 T C -2.814 171.855 174.700 -0.052 0.000 0.991 8 T CA -0.968 61.101 62.100 -0.051 0.000 0.990 8 T CB 2.378 71.222 68.868 -0.039 0.000 0.991 8 T HN 0.497 nan 8.240 nan 0.000 0.440 9 P HA 0.300 nan 4.420 nan 0.000 0.276 9 P C 0.330 177.570 177.300 -0.099 0.000 1.252 9 P CA -0.550 62.508 63.100 -0.071 0.000 0.802 9 P CB 1.127 32.784 31.700 -0.072 0.000 1.035 10 S N -1.221 114.421 115.700 -0.097 0.000 2.578 10 S HA 0.181 4.651 4.470 -0.000 0.000 0.228 10 S C 0.647 175.162 174.600 -0.142 0.000 1.022 10 S CA -0.105 58.025 58.200 -0.117 0.000 0.967 10 S CB -0.379 62.773 63.200 -0.081 0.000 0.914 10 S HN 0.631 nan 8.310 nan 0.000 0.515 11 S N -0.438 115.187 115.700 -0.124 0.000 2.667 11 S HA 0.736 5.206 4.470 -0.000 0.000 0.292 11 S C 0.768 175.295 174.600 -0.121 0.000 1.126 11 S CA -0.219 57.912 58.200 -0.115 0.000 0.881 11 S CB 0.767 63.938 63.200 -0.047 0.000 1.132 11 S HN 1.417 nan 8.310 nan 0.000 0.492 12 G N 0.368 109.113 108.800 -0.091 0.000 2.305 12 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.287 12 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.287 12 G C -0.124 174.713 174.900 -0.104 0.000 1.036 12 G CA 0.629 45.694 45.100 -0.058 0.000 0.887 12 G HN 0.774 nan 8.290 nan 0.000 0.505 13 L N -0.323 120.749 121.223 -0.251 0.000 2.456 13 L HA 0.623 4.963 4.340 -0.000 0.000 0.257 13 L C 0.770 177.614 176.870 -0.042 0.000 1.162 13 L CA -0.457 54.184 54.840 -0.332 0.000 0.808 13 L CB 1.296 42.844 42.059 -0.852 0.000 1.136 13 L HN 0.171 nan 8.230 nan 0.000 0.466 14 S N -0.860 114.888 115.700 0.080 0.000 2.536 14 S HA 0.181 4.651 4.470 -0.000 0.000 0.298 14 S C -0.967 173.833 174.600 0.334 0.000 1.083 14 S CA -0.738 57.607 58.200 0.241 0.000 0.995 14 S CB 1.774 65.041 63.200 0.111 0.000 1.058 14 S HN 0.653 nan 8.310 nan 0.000 0.488 15 D N 0.637 121.208 120.400 0.286 0.000 2.531 15 D HA 0.375 5.015 4.640 -0.000 0.000 0.239 15 D C 1.283 177.675 176.300 0.154 0.000 1.144 15 D CA 1.880 56.002 54.000 0.204 0.000 0.869 15 D CB -0.035 40.809 40.800 0.072 0.000 1.160 15 D HN 0.774 nan 8.370 nan 0.000 0.484 16 G N 2.449 111.341 108.800 0.154 0.000 2.213 16 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.236 16 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.236 16 G C 0.670 175.618 174.900 0.080 0.000 0.991 16 G CA 0.176 45.336 45.100 0.099 0.000 0.629 16 G HN 0.693 nan 8.290 nan 0.000 0.517 17 T N 1.213 115.820 114.554 0.088 0.000 2.946 17 T HA 0.398 4.748 4.350 -0.000 0.000 0.311 17 T C 0.576 175.288 174.700 0.019 0.000 1.063 17 T CA 0.539 62.660 62.100 0.036 0.000 1.139 17 T CB 1.798 70.662 68.868 -0.006 0.000 0.994 17 T HN 0.570 nan 8.240 nan 0.000 0.547 18 V N 4.839 124.755 119.914 0.003 0.000 2.394 18 V HA 0.501 4.621 4.120 -0.000 0.000 0.282 18 V C 0.311 176.392 176.094 -0.021 0.000 1.031 18 V CA -0.710 61.589 62.300 -0.002 0.000 0.881 18 V CB 1.224 33.050 31.823 0.004 0.000 0.982 18 V HN 0.776 nan 8.190 nan 0.000 0.451 19 V N 2.075 121.972 119.914 -0.028 0.000 2.769 19 V HA 0.663 4.783 4.120 -0.000 0.000 0.312 19 V C -0.326 175.748 176.094 -0.032 0.000 1.058 19 V CA -0.994 61.280 62.300 -0.043 0.000 0.952 19 V CB 1.886 33.669 31.823 -0.067 0.000 1.019 19 V HN 0.752 nan 8.190 nan 0.000 0.445 20 K N 2.677 123.057 120.400 -0.034 0.000 2.234 20 K HA 0.593 4.913 4.320 -0.000 0.000 0.277 20 K C -1.270 175.310 176.600 -0.034 0.000 1.038 20 K CA -0.381 55.889 56.287 -0.028 0.000 0.888 20 K CB 1.606 34.091 32.500 -0.026 0.000 1.091 20 K HN 0.737 nan 8.250 nan 0.000 0.467 21 V N 3.046 122.942 119.914 -0.031 0.000 2.398 21 V HA 0.532 4.652 4.120 -0.000 0.000 0.286 21 V C -0.139 175.932 176.094 -0.038 0.000 1.026 21 V CA -0.814 61.464 62.300 -0.037 0.000 0.868 21 V CB 1.318 33.122 31.823 -0.032 0.000 0.982 21 V HN 0.858 nan 8.190 nan 0.000 0.443 22 A N 3.519 126.310 122.820 -0.047 0.000 2.386 22 A HA 0.950 5.270 4.320 -0.000 0.000 0.311 22 A C 0.005 177.547 177.584 -0.071 0.000 1.068 22 A CA -0.227 51.778 52.037 -0.052 0.000 0.743 22 A CB 1.859 20.832 19.000 -0.044 0.000 1.258 22 A HN 1.070 nan 8.150 nan 0.000 0.429 23 G N -0.321 108.425 108.800 -0.090 0.000 2.524 23 G HA2 0.827 4.787 3.960 -0.000 0.000 0.310 23 G HA3 0.827 4.787 3.960 -0.000 0.000 0.310 23 G C -0.661 174.170 174.900 -0.115 0.000 1.279 23 G CA 0.011 45.034 45.100 -0.128 0.000 0.974 23 G HN 1.771 nan 8.290 nan 0.000 0.484 24 A N -0.341 122.411 122.820 -0.112 0.000 2.572 24 A HA 0.833 5.153 4.320 -0.000 0.000 0.295 24 A C 0.664 178.200 177.584 -0.079 0.000 1.072 24 A CA 0.247 52.234 52.037 -0.083 0.000 0.691 24 A CB 1.199 20.166 19.000 -0.056 0.000 1.291 24 A HN 2.582 nan 8.150 nan 0.000 0.404 25 G N -0.298 108.468 108.800 -0.057 0.000 2.153 25 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.252 25 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.252 25 G C 0.162 175.040 174.900 -0.037 0.000 0.994 25 G CA 0.779 45.858 45.100 -0.036 0.000 0.698 25 G HN 0.963 nan 8.290 nan 0.000 0.521 26 L N -0.941 120.236 121.223 -0.076 0.000 2.490 26 L HA 0.610 4.950 4.340 -0.000 0.000 0.245 26 L C 0.944 177.855 176.870 0.068 0.000 1.185 26 L CA -0.913 53.885 54.840 -0.070 0.000 0.813 26 L CB 0.421 42.261 42.059 -0.365 0.000 1.233 26 L HN 0.165 nan 8.230 nan 0.000 0.489 27 Q N 1.178 121.118 119.800 0.234 0.000 2.337 27 Q HA 0.414 4.753 4.340 -0.000 0.000 0.255 27 Q C -0.508 175.582 176.000 0.151 0.000 0.997 27 Q CA -0.311 55.593 55.803 0.169 0.000 0.925 27 Q CB 1.272 30.102 28.738 0.154 0.000 1.212 27 Q HN 0.571 nan 8.270 nan 0.000 0.436 28 A N 3.600 126.466 122.820 0.076 0.000 2.567 28 A HA 0.409 4.729 4.320 -0.000 0.000 0.240 28 A C 1.302 178.910 177.584 0.040 0.000 1.053 28 A CA 0.687 52.754 52.037 0.051 0.000 0.755 28 A CB -0.690 18.325 19.000 0.024 0.000 0.978 28 A HN 1.595 nan 8.150 nan 0.000 0.507 29 G N 2.078 110.899 108.800 0.035 0.000 2.205 29 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.261 29 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.261 29 G C 0.468 175.360 174.900 -0.013 0.000 0.980 29 G CA 0.647 45.751 45.100 0.005 0.000 0.632 29 G HN 1.204 nan 8.290 nan 0.000 0.533 30 T N 1.477 116.042 114.554 0.017 0.000 2.806 30 T HA 0.657 5.007 4.350 -0.000 0.000 0.290 30 T C 0.588 175.221 174.700 -0.111 0.000 0.966 30 T CA 0.505 62.547 62.100 -0.098 0.000 1.060 30 T CB 1.561 70.328 68.868 -0.168 0.000 0.927 30 T HN 1.226 nan 8.240 nan 0.000 0.485 31 A N 3.436 126.097 122.820 -0.265 0.000 2.354 31 A HA 0.651 4.971 4.320 -0.000 0.000 0.269 31 A C -1.192 176.138 177.584 -0.424 0.000 1.109 31 A CA -0.316 51.569 52.037 -0.252 0.000 0.800 31 A CB 0.066 18.860 19.000 -0.343 0.000 1.045 31 A HN 0.810 nan 8.150 nan 0.000 0.489 32 Y N -0.339 119.836 120.300 -0.208 0.000 2.406 32 Y HA 0.418 4.968 4.550 -0.000 0.000 0.340 32 Y C -0.667 175.180 175.900 -0.088 0.000 0.975 32 Y CA -0.592 57.436 58.100 -0.120 0.000 1.056 32 Y CB 1.245 39.699 38.460 -0.011 0.000 1.210 32 Y HN 0.790 nan 8.280 nan 0.000 0.448 33 W N 2.569 123.953 121.300 0.140 0.000 2.238 33 W HA 0.555 5.215 4.660 -0.000 0.000 0.321 33 W C -0.707 175.983 176.519 0.284 0.000 1.293 33 W CA -0.508 56.900 57.345 0.106 0.000 1.204 33 W CB 0.674 30.074 29.460 -0.100 0.000 1.167 33 W HN 0.121 nan 8.180 nan 0.000 0.553 34 V N 5.124 125.332 119.914 0.489 0.000 2.378 34 V HA 0.487 4.606 4.120 -0.000 0.000 0.288 34 V C -0.612 175.721 176.094 0.398 0.000 1.016 34 V CA -0.971 61.534 62.300 0.341 0.000 0.840 34 V CB 0.013 31.931 31.823 0.159 0.000 0.994 34 V HN 0.490 nan 8.190 nan 0.000 0.431 35 Y N 1.641 121.969 120.300 0.047 0.000 2.670 35 Y HA 0.671 5.221 4.550 -0.000 0.000 0.334 35 Y C -0.710 175.154 175.900 -0.061 0.000 1.185 35 Y CA -1.248 56.843 58.100 -0.015 0.000 1.053 35 Y CB 1.669 40.109 38.460 -0.034 0.000 1.298 35 Y HN 0.469 nan 8.280 nan 0.000 0.459 36 Q N 2.500 122.220 119.800 -0.133 0.000 2.230 36 Q HA 0.642 4.982 4.340 -0.000 0.000 0.253 36 Q C -1.015 174.844 176.000 -0.234 0.000 0.919 36 Q CA -0.888 54.763 55.803 -0.252 0.000 0.908 36 Q CB 1.538 30.106 28.738 -0.283 0.000 1.245 36 Q HN 0.924 nan 8.270 nan 0.000 0.437 37 R N 0.807 121.210 120.500 -0.162 0.000 2.795 37 R HA 0.927 5.267 4.340 -0.000 0.000 0.268 37 R C -1.920 174.466 176.300 0.143 0.000 1.041 37 R CA -1.003 55.111 56.100 0.022 0.000 0.927 37 R CB 1.245 31.508 30.300 -0.062 0.000 1.235 37 R HN 0.506 nan 8.270 nan 0.000 0.463 38 A N 0.330 123.287 122.820 0.227 0.000 2.566 38 A HA 0.720 5.040 4.320 -0.000 0.000 0.297 38 A C -1.330 176.302 177.584 0.080 0.000 1.059 38 A CA -0.459 51.675 52.037 0.162 0.000 0.691 38 A CB 1.862 20.938 19.000 0.127 0.000 1.282 38 A HN 0.968 nan 8.150 nan 0.000 0.401 39 A N 1.004 123.825 122.820 0.001 0.000 2.404 39 A HA 0.508 4.828 4.320 -0.000 0.000 0.273 39 A C 0.801 178.219 177.584 -0.277 0.000 1.144 39 A CA 0.350 52.270 52.037 -0.196 0.000 0.806 39 A CB -0.279 18.611 19.000 -0.184 0.000 1.080 39 A HN 1.974 nan 8.150 nan 0.000 0.509 40 V N -0.793 118.873 119.914 -0.413 0.000 3.319 40 V HA 0.409 4.529 4.120 -0.000 0.000 0.317 40 V C -0.086 175.846 176.094 -0.270 0.000 1.411 40 V CA 0.218 62.200 62.300 -0.530 0.000 1.112 40 V CB -0.653 30.405 31.823 -1.276 0.000 1.031 40 V HN 0.783 nan 8.190 nan 0.000 0.448 41 D N -0.880 119.389 120.400 -0.219 0.000 2.951 41 D HA 0.077 4.717 4.640 -0.000 0.000 0.262 41 D C -0.675 175.533 176.300 -0.153 0.000 1.110 41 D CA -0.178 53.744 54.000 -0.131 0.000 0.724 41 D CB 1.672 42.423 40.800 -0.083 0.000 1.516 41 D HN 0.072 nan 8.370 nan 0.000 0.447 42 T N 1.416 115.907 114.554 -0.104 0.000 2.704 42 T HA 0.397 4.747 4.350 -0.000 0.000 0.271 42 T C 1.325 175.948 174.700 -0.127 0.000 1.000 42 T CA 1.564 63.603 62.100 -0.101 0.000 1.216 42 T CB -0.152 68.681 68.868 -0.059 0.000 0.961 42 T HN 0.746 nan 8.240 nan 0.000 0.515 43 G N 2.474 111.167 108.800 -0.178 0.000 2.155 43 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.257 43 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.257 43 G C 0.111 174.848 174.900 -0.272 0.000 0.983 43 G CA 0.006 44.990 45.100 -0.194 0.000 0.676 43 G HN 0.795 nan 8.290 nan 0.000 0.528 44 V N 1.746 121.447 119.914 -0.355 0.000 2.487 44 V HA 0.587 4.707 4.120 -0.000 0.000 0.298 44 V C -0.177 175.599 176.094 -0.531 0.000 1.028 44 V CA -1.172 60.902 62.300 -0.377 0.000 0.860 44 V CB 1.765 33.443 31.823 -0.241 0.000 0.991 44 V HN 0.325 nan 8.190 nan 0.000 0.427 45 H N 2.710 121.474 119.070 -0.510 0.000 2.469 45 H HA 0.734 5.290 4.556 -0.000 0.000 0.342 45 H C -0.078 175.014 175.328 -0.393 0.000 1.115 45 H CA -0.332 55.429 56.048 -0.478 0.000 1.204 45 H CB 2.224 31.640 29.762 -0.576 0.000 1.492 45 H HN 0.768 nan 8.280 nan 0.000 0.499 46 A N 2.726 125.514 122.820 -0.054 0.000 2.271 46 A HA 0.451 4.770 4.320 -0.000 0.000 0.317 46 A C 0.192 177.959 177.584 0.306 0.000 1.245 46 A CA -0.474 51.590 52.037 0.045 0.000 0.857 46 A CB 0.922 19.820 19.000 -0.170 0.000 1.175 46 A HN 0.559 nan 8.150 nan 0.000 0.512 47 S N 1.284 117.220 115.700 0.393 0.000 2.704 47 S HA 0.537 5.007 4.470 -0.000 0.000 0.305 47 S C -0.343 174.446 174.600 0.315 0.000 1.107 47 S CA -0.651 57.769 58.200 0.368 0.000 0.993 47 S CB 1.109 64.556 63.200 0.412 0.000 1.110 47 S HN 0.747 nan 8.310 nan 0.000 0.534 48 N N 1.928 120.611 118.700 -0.028 0.000 2.936 48 N HA 0.418 5.158 4.740 -0.000 0.000 0.243 48 N C -1.583 173.938 175.510 0.019 0.000 1.149 48 N CA -2.260 50.745 53.050 -0.075 0.000 0.914 48 N CB 1.268 39.353 38.487 -0.670 0.000 1.179 48 N HN 0.335 nan 8.380 nan 0.000 0.502 49 P HA -0.163 nan 4.420 nan 0.000 0.219 49 P C 1.036 178.327 177.300 -0.014 0.000 1.146 49 P CA 0.780 63.845 63.100 -0.058 0.000 0.808 49 P CB 0.277 31.862 31.700 -0.192 0.000 0.779 50 A N 1.018 123.869 122.820 0.051 0.000 1.927 50 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 50 A C 1.838 179.447 177.584 0.043 0.000 1.185 50 A CA 2.160 54.232 52.037 0.059 0.000 0.639 50 A CB -1.069 17.996 19.000 0.109 0.000 0.820 50 A HN 0.163 nan 8.150 nan 0.000 0.451 51 D N -0.665 119.756 120.400 0.035 0.000 2.395 51 D HA 0.138 4.777 4.640 -0.000 0.000 0.213 51 D C 0.531 176.859 176.300 0.047 0.000 1.110 51 D CA -0.401 53.621 54.000 0.036 0.000 0.835 51 D CB 0.063 40.880 40.800 0.028 0.000 0.965 51 D HN 0.358 nan 8.370 nan 0.000 0.505 52 L N 1.268 122.520 121.223 0.048 0.000 2.516 52 L HA 0.139 4.479 4.340 -0.000 0.000 0.288 52 L C 0.027 176.982 176.870 0.141 0.000 1.246 52 L CA 1.227 56.123 54.840 0.092 0.000 0.844 52 L CB 1.025 43.087 42.059 0.006 0.000 1.106 52 L HN -0.077 nan 8.230 nan 0.000 0.509 53 S N 2.007 117.837 115.700 0.216 0.000 2.672 53 S HA 0.794 5.264 4.470 -0.000 0.000 0.271 53 S C -0.859 173.893 174.600 0.253 0.000 1.171 53 S CA 0.114 58.433 58.200 0.198 0.000 0.817 53 S CB 1.488 64.758 63.200 0.117 0.000 1.150 53 S HN 1.186 nan 8.310 nan 0.000 0.478 54 S N 0.034 115.808 115.700 0.123 0.000 2.685 54 S HA 0.914 5.384 4.470 -0.000 0.000 0.282 54 S C -1.459 173.146 174.600 0.008 0.000 1.159 54 S CA -0.585 57.636 58.200 0.035 0.000 0.833 54 S CB 1.285 64.366 63.200 -0.200 0.000 1.151 54 S HN 1.290 nan 8.310 nan 0.000 0.485 55 V N 0.298 120.210 119.914 -0.003 0.000 3.077 55 V HA 0.675 4.795 4.120 -0.000 0.000 0.299 55 V C -1.377 174.734 176.094 0.029 0.000 1.276 55 V CA -0.227 62.079 62.300 0.009 0.000 0.993 55 V CB 2.421 34.257 31.823 0.020 0.000 1.076 55 V HN 1.167 nan 8.190 nan 0.000 0.434 56 T N 4.582 119.145 114.554 0.016 0.000 2.779 56 T HA 0.678 5.028 4.350 -0.000 0.000 0.280 56 T C 0.005 174.735 174.700 0.051 0.000 0.987 56 T CA 0.277 62.400 62.100 0.038 0.000 0.966 56 T CB 1.401 70.262 68.868 -0.012 0.000 0.933 56 T HN 1.167 nan 8.240 nan 0.000 0.442 57 A N 3.692 126.577 122.820 0.109 0.000 2.520 57 A HA 0.397 4.717 4.320 -0.000 0.000 0.245 57 A C 0.599 178.200 177.584 0.029 0.000 1.072 57 A CA -0.557 51.512 52.037 0.053 0.000 0.761 57 A CB -0.260 18.796 19.000 0.094 0.000 1.004 57 A HN 0.907 nan 8.150 nan 0.000 0.499 58 D N 2.006 122.409 120.400 0.004 0.000 2.414 58 D HA 0.369 5.009 4.640 -0.000 0.000 0.251 58 D C 1.205 177.506 176.300 0.003 0.000 1.252 58 D CA 0.107 54.107 54.000 0.000 0.000 0.999 58 D CB 0.368 41.163 40.800 -0.008 0.000 1.093 58 D HN 0.457 nan 8.370 nan 0.000 0.515 59 A N -0.172 122.647 122.820 -0.000 0.000 2.139 59 A HA -0.214 4.106 4.320 -0.000 0.000 0.221 59 A C 1.292 178.876 177.584 -0.001 0.000 1.159 59 A CA 1.195 53.232 52.037 0.000 0.000 0.662 59 A CB -0.742 18.257 19.000 -0.002 0.000 0.796 59 A HN 0.564 nan 8.150 nan 0.000 0.463 60 N N -1.051 117.646 118.700 -0.005 0.000 2.214 60 N HA 0.205 4.945 4.740 -0.000 0.000 0.214 60 N C 0.960 176.463 175.510 -0.011 0.000 1.132 60 N CA 0.781 53.827 53.050 -0.008 0.000 0.856 60 N CB 0.560 39.040 38.487 -0.011 0.000 1.020 60 N HN 0.574 nan 8.380 nan 0.000 0.509 61 G N 1.387 110.182 108.800 -0.008 0.000 2.160 61 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.251 61 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.251 61 G C 0.090 174.959 174.900 -0.051 0.000 1.008 61 G CA 0.790 45.880 45.100 -0.016 0.000 0.724 61 G HN 0.519 nan 8.290 nan 0.000 0.514 62 S N -1.297 114.376 115.700 -0.046 0.000 2.638 62 S HA 1.040 5.510 4.470 -0.000 0.000 0.302 62 S C -0.137 174.428 174.600 -0.059 0.000 1.096 62 S CA 0.329 58.492 58.200 -0.062 0.000 0.953 62 S CB 2.945 66.118 63.200 -0.044 0.000 1.107 62 S HN 2.109 nan 8.310 nan 0.000 0.503 63 A N 0.646 123.425 122.820 -0.069 0.000 2.566 63 A HA 0.887 5.207 4.320 -0.000 0.000 0.290 63 A C -0.766 176.788 177.584 -0.050 0.000 1.071 63 A CA -0.349 51.656 52.037 -0.054 0.000 0.658 63 A CB 0.857 19.823 19.000 -0.058 0.000 1.285 63 A HN 2.218 nan 8.150 nan 0.000 0.427 64 S N -0.561 115.119 115.700 -0.034 0.000 2.537 64 S HA 0.886 5.356 4.470 -0.000 0.000 0.271 64 S C -0.741 173.848 174.600 -0.017 0.000 1.148 64 S CA 0.086 58.269 58.200 -0.029 0.000 0.868 64 S CB 1.633 64.817 63.200 -0.027 0.000 1.115 64 S HN 2.148 nan 8.310 nan 0.000 0.461 65 T N 0.680 115.226 114.554 -0.013 0.000 2.786 65 T HA 0.702 5.052 4.350 -0.000 0.000 0.316 65 T C -1.360 173.338 174.700 -0.003 0.000 1.503 65 T CA -0.212 61.886 62.100 -0.003 0.000 1.019 65 T CB 1.435 70.309 68.868 0.009 0.000 1.415 65 T HN 1.437 nan 8.240 nan 0.000 0.496 66 S N 1.893 117.594 115.700 0.002 0.000 2.565 66 S HA 0.872 5.342 4.470 -0.000 0.000 0.290 66 S C -0.963 173.643 174.600 0.009 0.000 1.150 66 S CA -0.822 57.378 58.200 0.000 0.000 1.058 66 S CB 1.640 64.840 63.200 0.000 0.000 1.032 66 S HN 0.749 nan 8.310 nan 0.000 0.510 67 L N 1.317 122.543 121.223 0.005 0.000 2.422 67 L HA 0.619 4.959 4.340 -0.000 0.000 0.264 67 L C -0.727 176.150 176.870 0.012 0.000 0.984 67 L CA -0.106 54.742 54.840 0.013 0.000 0.819 67 L CB 2.360 44.422 42.059 0.007 0.000 1.330 67 L HN 0.838 nan 8.230 nan 0.000 0.410 68 T N 4.171 118.740 114.554 0.025 0.000 2.743 68 T HA 0.533 4.883 4.350 -0.000 0.000 0.293 68 T C -0.137 174.591 174.700 0.047 0.000 0.945 68 T CA -0.279 61.843 62.100 0.036 0.000 1.030 68 T CB 0.795 69.689 68.868 0.043 0.000 0.912 68 T HN 0.579 nan 8.240 nan 0.000 0.483 69 V N 2.205 122.163 119.914 0.073 0.000 2.834 69 V HA 0.799 4.919 4.120 -0.000 0.000 0.313 69 V C -0.389 175.845 176.094 0.233 0.000 1.060 69 V CA -1.111 61.270 62.300 0.135 0.000 0.989 69 V CB 1.510 33.424 31.823 0.150 0.000 1.041 69 V HN 0.616 nan 8.190 nan 0.000 0.459 70 R N 1.947 122.607 120.500 0.266 0.000 2.740 70 R HA 0.506 4.846 4.340 -0.000 0.000 0.282 70 R C 0.720 177.052 176.300 0.053 0.000 0.969 70 R CA -0.736 55.494 56.100 0.216 0.000 0.918 70 R CB 1.842 32.278 30.300 0.226 0.000 1.175 70 R HN 0.945 nan 8.270 nan 0.000 0.464 71 R N 0.396 120.750 120.500 -0.243 0.000 2.090 71 R HA 0.084 4.424 4.340 -0.000 0.000 0.228 71 R C -0.220 175.891 176.300 -0.314 0.000 1.110 71 R CA 1.152 56.816 56.100 -0.727 0.000 0.973 71 R CB 0.358 30.351 30.300 -0.512 0.000 0.869 71 R HN 0.447 nan 8.270 nan 0.000 0.440 72 S N -0.589 115.052 115.700 -0.099 0.000 2.548 72 S HA 0.549 5.019 4.470 -0.000 0.000 0.286 72 S C -1.300 173.349 174.600 0.082 0.000 1.098 72 S CA -0.758 57.386 58.200 -0.094 0.000 0.930 72 S CB 1.730 64.865 63.200 -0.108 0.000 1.070 72 S HN 0.299 nan 8.310 nan 0.000 0.480 73 F N -0.603 119.353 119.950 0.011 0.000 2.713 73 F HA 0.586 5.113 4.527 -0.000 0.000 0.311 73 F C -0.766 175.072 175.800 0.065 0.000 1.141 73 F CA -1.123 56.907 58.000 0.050 0.000 0.939 73 F CB 0.996 40.041 39.000 0.075 0.000 1.325 73 F HN 0.489 nan 8.300 nan 0.000 0.453 74 E N 1.300 121.661 120.200 0.268 0.000 2.129 74 E HA 0.455 4.804 4.350 -0.000 0.000 0.283 74 E C -0.080 176.681 176.600 0.268 0.000 1.080 74 E CA -0.307 56.168 56.400 0.125 0.000 0.867 74 E CB 0.720 30.506 29.700 0.143 0.000 1.056 74 E HN 0.977 nan 8.360 nan 0.000 0.404 75 G N 3.873 112.738 108.800 0.108 0.000 2.395 75 G HA2 0.418 4.378 3.960 -0.000 0.000 0.283 75 G HA3 0.418 4.378 3.960 -0.000 0.000 0.283 75 G C -1.043 173.855 174.900 -0.003 0.000 1.178 75 G CA -0.438 44.839 45.100 0.295 0.000 0.837 75 G HN 0.429 nan 8.290 nan 0.000 0.518 76 F N 0.255 120.374 119.950 0.280 0.000 2.532 76 F HA 0.476 5.003 4.527 -0.000 0.000 0.321 76 F C 0.536 176.456 175.800 0.201 0.000 1.089 76 F CA -0.783 57.344 58.000 0.211 0.000 0.926 76 F CB 1.997 41.083 39.000 0.143 0.000 1.168 76 F HN 0.137 nan 8.300 nan 0.000 0.459 77 L N 2.536 123.962 121.223 0.339 0.000 2.468 77 L HA 0.264 4.604 4.340 -0.000 0.000 0.254 77 L C 1.129 178.217 176.870 0.365 0.000 1.171 77 L CA -0.364 54.611 54.840 0.225 0.000 0.809 77 L CB 0.643 42.796 42.059 0.156 0.000 1.155 77 L HN 0.746 nan 8.230 nan 0.000 0.473 78 F N 0.318 120.318 119.950 0.083 0.000 2.546 78 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 78 F C 1.641 177.452 175.800 0.019 0.000 1.120 78 F CA 0.118 58.134 58.000 0.026 0.000 1.456 78 F CB 0.027 39.045 39.000 0.030 0.000 1.088 78 F HN 0.685 nan 8.300 nan 0.000 0.572 79 D N -1.115 119.425 120.400 0.234 0.000 2.349 79 D HA 0.149 4.789 4.640 -0.000 0.000 0.214 79 D C 1.569 177.943 176.300 0.123 0.000 1.063 79 D CA 0.866 54.952 54.000 0.143 0.000 0.847 79 D CB 0.343 41.214 40.800 0.118 0.000 0.933 79 D HN 0.253 nan 8.370 nan 0.000 0.513 80 G N -0.612 108.287 108.800 0.165 0.000 2.201 80 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.212 80 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.212 80 G C 0.350 175.415 174.900 0.275 0.000 0.994 80 G CA 0.032 45.235 45.100 0.171 0.000 0.644 80 G HN 0.390 nan 8.290 nan 0.000 0.508 81 T N 1.967 116.664 114.554 0.239 0.000 2.853 81 T HA 0.337 4.687 4.350 -0.000 0.000 0.298 81 T C 0.686 175.512 174.700 0.211 0.000 0.978 81 T CA 0.004 62.226 62.100 0.204 0.000 1.152 81 T CB 1.082 70.041 68.868 0.153 0.000 0.914 81 T HN 0.398 nan 8.240 nan 0.000 0.539 82 R N 2.680 123.231 120.500 0.085 0.000 2.309 82 R HA 0.029 4.369 4.340 -0.000 0.000 0.331 82 R C 0.568 176.783 176.300 -0.142 0.000 1.116 82 R CA -0.274 55.656 56.100 -0.283 0.000 0.970 82 R CB 0.006 30.151 30.300 -0.258 0.000 1.024 82 R HN 0.844 nan 8.270 nan 0.000 0.472 83 W N 5.359 126.506 121.300 -0.256 0.000 2.407 83 W HA 0.039 4.699 4.660 0.000 0.000 0.305 83 W C 0.602 177.016 176.519 -0.176 0.000 1.196 83 W CA 2.053 59.304 57.345 -0.156 0.000 1.311 83 W CB 0.269 29.663 29.460 -0.110 0.000 1.135 83 W HN 0.749 nan 8.180 nan 0.000 0.514 84 G N -1.725 107.009 108.800 -0.111 0.000 2.369 84 G HA2 0.074 4.034 3.960 -0.000 0.000 0.295 84 G HA3 0.074 4.034 3.960 -0.000 0.000 0.295 84 G C -0.957 173.921 174.900 -0.035 0.000 1.298 84 G CA -0.571 44.363 45.100 -0.277 0.000 0.940 84 G HN -0.056 nan 8.290 nan 0.000 0.536 85 T N 0.362 114.849 114.554 -0.112 0.000 2.888 85 T HA 0.445 4.795 4.350 -0.000 0.000 0.301 85 T C 0.491 175.162 174.700 -0.048 0.000 1.001 85 T CA -0.023 62.014 62.100 -0.105 0.000 1.147 85 T CB 1.260 70.060 68.868 -0.113 0.000 0.931 85 T HN 0.823 nan 8.240 nan 0.000 0.541 86 V N 3.417 123.120 119.914 -0.352 0.000 2.427 86 V HA 0.322 4.442 4.120 -0.000 0.000 0.286 86 V C 0.039 175.877 176.094 -0.427 0.000 1.034 86 V CA -0.783 61.260 62.300 -0.428 0.000 0.893 86 V CB 1.719 33.005 31.823 -0.895 0.000 0.982 86 V HN 0.834 nan 8.190 nan 0.000 0.452 87 D N 2.972 123.248 120.400 -0.207 0.000 2.454 87 D HA 0.259 4.899 4.640 -0.000 0.000 0.225 87 D C 0.727 176.947 176.300 -0.132 0.000 1.081 87 D CA -0.326 53.573 54.000 -0.167 0.000 0.864 87 D CB 1.146 41.885 40.800 -0.102 0.000 1.040 87 D HN 0.525 nan 8.370 nan 0.000 0.517 88 c N 2.383 120.888 118.600 -0.158 0.000 2.443 88 c HA -0.054 4.516 4.570 -0.000 0.000 0.290 88 c C 2.313 176.360 174.090 -0.072 0.000 1.476 88 c CA 0.490 56.774 56.329 -0.076 0.000 1.772 88 c CB -1.248 41.208 42.510 -0.090 0.000 1.714 88 c HN 0.681 nan 8.230 nan 0.000 0.562 89 T N 0.695 115.172 114.554 -0.128 0.000 2.788 89 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 89 T C 1.887 176.591 174.700 0.006 0.000 1.044 89 T CA 2.245 64.303 62.100 -0.071 0.000 1.139 89 T CB -0.179 68.642 68.868 -0.078 0.000 0.867 89 T HN 0.812 nan 8.240 nan 0.000 0.454 90 T N -1.947 112.610 114.554 0.005 0.000 3.016 90 T HA 0.624 4.973 4.350 -0.000 0.000 0.271 90 T C 0.400 175.114 174.700 0.024 0.000 0.968 90 T CA -0.056 62.061 62.100 0.029 0.000 0.891 90 T CB 0.253 69.135 68.868 0.023 0.000 1.149 90 T HN 0.252 nan 8.240 nan 0.000 0.524 91 A N 1.317 124.144 122.820 0.011 0.000 2.309 91 A HA 0.828 5.148 4.320 -0.000 0.000 0.298 91 A C 0.733 178.340 177.584 0.039 0.000 1.165 91 A CA -0.364 51.676 52.037 0.004 0.000 0.821 91 A CB 0.270 19.250 19.000 -0.033 0.000 1.102 91 A HN 0.773 nan 8.150 nan 0.000 0.500 92 A N 2.248 125.085 122.820 0.029 0.000 2.897 92 A HA 0.401 4.721 4.320 -0.000 0.000 0.287 92 A C 0.402 178.031 177.584 0.075 0.000 1.748 92 A CA -0.101 51.966 52.037 0.049 0.000 1.397 92 A CB -1.517 17.500 19.000 0.029 0.000 1.049 92 A HN 0.792 nan 8.150 nan 0.000 0.592 93 c N 1.418 120.087 118.600 0.115 0.000 2.422 93 c HA 0.746 5.316 4.570 -0.000 0.000 0.364 93 c C 0.587 174.732 174.090 0.092 0.000 1.251 93 c CA -0.342 56.076 56.329 0.149 0.000 2.441 93 c CB 0.794 43.459 42.510 0.258 0.000 2.393 93 c HN 0.954 nan 8.230 nan 0.000 0.606 94 Q N -0.348 119.476 119.800 0.040 0.000 2.832 94 Q HA 0.676 5.016 4.340 -0.000 0.000 0.322 94 Q C -2.195 173.733 176.000 -0.121 0.000 0.842 94 Q CA -0.715 55.069 55.803 -0.033 0.000 0.780 94 Q CB 1.290 30.007 28.738 -0.036 0.000 1.411 94 Q HN 0.369 nan 8.270 nan 0.000 0.490 95 V N 0.446 120.264 119.914 -0.159 0.000 2.459 95 V HA 0.778 4.898 4.120 -0.000 0.000 0.295 95 V C 0.095 175.992 176.094 -0.329 0.000 1.029 95 V CA 0.118 62.274 62.300 -0.241 0.000 0.874 95 V CB 1.378 33.109 31.823 -0.154 0.000 0.985 95 V HN 0.811 nan 8.190 nan 0.000 0.438 96 G N 3.140 111.565 108.800 -0.625 0.000 2.489 96 G HA2 0.725 4.685 3.960 -0.000 0.000 0.327 96 G HA3 0.725 4.685 3.960 -0.000 0.000 0.327 96 G C -1.738 173.006 174.900 -0.261 0.000 1.189 96 G CA -0.602 44.139 45.100 -0.599 0.000 0.962 96 G HN 0.532 nan 8.290 nan 0.000 0.486 97 L N 0.800 122.050 121.223 0.046 0.000 2.446 97 L HA 0.636 4.976 4.340 -0.000 0.000 0.268 97 L C -0.474 176.611 176.870 0.359 0.000 0.975 97 L CA -0.159 54.809 54.840 0.214 0.000 0.848 97 L CB 2.071 44.162 42.059 0.053 0.000 1.225 97 L HN 0.490 nan 8.230 nan 0.000 0.410 98 S N 1.832 117.835 115.700 0.505 0.000 2.548 98 S HA 0.547 5.017 4.470 -0.000 0.000 0.276 98 S C -1.245 173.523 174.600 0.280 0.000 1.129 98 S CA -0.990 57.453 58.200 0.405 0.000 0.931 98 S CB 1.761 65.164 63.200 0.337 0.000 1.068 98 S HN 0.683 nan 8.310 nan 0.000 0.480 99 D N 1.505 121.941 120.400 0.060 0.000 2.447 99 D HA 0.459 5.099 4.640 -0.000 0.000 0.265 99 D C 1.336 177.599 176.300 -0.062 0.000 1.250 99 D CA -0.483 53.364 54.000 -0.255 0.000 1.046 99 D CB 0.165 40.635 40.800 -0.550 0.000 1.095 99 D HN 0.428 nan 8.370 nan 0.000 0.555 100 A N -0.448 122.304 122.820 -0.113 0.000 2.084 100 A HA 0.047 4.367 4.320 -0.000 0.000 0.221 100 A C 1.950 179.527 177.584 -0.011 0.000 1.161 100 A CA 2.174 54.202 52.037 -0.014 0.000 0.653 100 A CB -0.979 17.989 19.000 -0.053 0.000 0.802 100 A HN 0.695 nan 8.150 nan 0.000 0.457 101 A N -2.657 120.148 122.820 -0.025 0.000 2.348 101 A HA 0.465 4.784 4.320 -0.000 0.000 0.224 101 A C 1.663 179.265 177.584 0.030 0.000 1.227 101 A CA 1.027 53.064 52.037 -0.000 0.000 0.885 101 A CB -0.402 18.595 19.000 -0.005 0.000 0.933 101 A HN 1.807 nan 8.150 nan 0.000 0.506 102 G N -0.456 108.370 108.800 0.043 0.000 2.176 102 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.232 102 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.232 102 G C -0.014 174.962 174.900 0.127 0.000 0.986 102 G CA 0.011 45.168 45.100 0.096 0.000 0.643 102 G HN 0.447 nan 8.290 nan 0.000 0.522 103 N N 1.212 119.973 118.700 0.101 0.000 2.482 103 N HA 0.549 5.289 4.740 -0.000 0.000 0.260 103 N C 0.652 176.297 175.510 0.225 0.000 1.236 103 N CA 1.481 54.609 53.050 0.131 0.000 0.938 103 N CB 1.356 39.901 38.487 0.097 0.000 1.128 103 N HN 1.294 nan 8.380 nan 0.000 0.448 104 G N 0.623 109.554 108.800 0.218 0.000 2.359 104 G HA2 0.099 4.059 3.960 -0.000 0.000 0.293 104 G HA3 0.099 4.059 3.960 -0.000 0.000 0.293 104 G C -3.110 171.856 174.900 0.110 0.000 1.300 104 G CA -0.735 44.499 45.100 0.224 0.000 0.888 104 G HN 0.368 nan 8.290 nan 0.000 0.541 105 P HA 0.364 nan 4.420 nan 0.000 0.279 105 P C -0.276 177.046 177.300 0.036 0.000 1.282 105 P CA -0.252 62.860 63.100 0.021 0.000 0.788 105 P CB 1.029 32.714 31.700 -0.024 0.000 1.139 106 E N -0.963 119.251 120.200 0.024 0.000 2.383 106 E HA 0.313 4.663 4.350 -0.000 0.000 0.264 106 E C 0.630 177.234 176.600 0.007 0.000 1.050 106 E CA -0.397 56.021 56.400 0.029 0.000 0.896 106 E CB 0.294 30.008 29.700 0.023 0.000 0.982 106 E HN 0.520 nan 8.360 nan 0.000 0.424 107 G N 1.002 109.806 108.800 0.008 0.000 2.491 107 G HA2 0.209 4.169 3.960 -0.000 0.000 0.238 107 G HA3 0.209 4.169 3.960 -0.000 0.000 0.238 107 G C -0.568 174.310 174.900 -0.036 0.000 1.277 107 G CA -0.523 44.553 45.100 -0.040 0.000 0.851 107 G HN 0.327 nan 8.290 nan 0.000 0.573 108 V N 2.102 121.978 119.914 -0.063 0.000 2.328 108 V HA 0.508 4.628 4.120 -0.000 0.000 0.278 108 V C 0.875 176.941 176.094 -0.045 0.000 1.021 108 V CA -0.787 61.484 62.300 -0.049 0.000 0.838 108 V CB 0.744 32.532 31.823 -0.058 0.000 0.999 108 V HN 1.071 nan 8.190 nan 0.000 0.447 109 A N 7.205 130.012 122.820 -0.023 0.000 2.546 109 A HA 0.535 4.855 4.320 -0.000 0.000 0.243 109 A C -0.010 177.559 177.584 -0.025 0.000 1.063 109 A CA 0.204 52.235 52.037 -0.009 0.000 0.757 109 A CB -0.157 18.847 19.000 0.006 0.000 0.991 109 A HN 0.983 nan 8.150 nan 0.000 0.503 110 I N -0.141 120.418 120.570 -0.018 0.000 2.892 110 I HA 0.901 5.071 4.170 -0.000 0.000 0.306 110 I C -0.204 175.898 176.117 -0.026 0.000 1.078 110 I CA -0.624 60.633 61.300 -0.070 0.000 1.032 110 I CB 2.590 40.519 38.000 -0.119 0.000 1.229 110 I HN 0.663 nan 8.210 nan 0.000 0.435 111 S N 2.243 117.869 115.700 -0.123 0.000 2.537 111 S HA 0.711 5.181 4.470 -0.000 0.000 0.270 111 S C -1.248 173.257 174.600 -0.160 0.000 1.142 111 S CA -0.691 57.512 58.200 0.005 0.000 0.870 111 S CB 1.397 64.624 63.200 0.046 0.000 1.112 111 S HN 0.526 nan 8.310 nan 0.000 0.466 112 F N 2.090 121.987 119.950 -0.088 0.000 2.483 112 F HA 0.544 5.071 4.527 -0.000 0.000 0.329 112 F C 0.938 176.579 175.800 -0.264 0.000 1.064 112 F CA -0.971 56.956 58.000 -0.121 0.000 0.986 112 F CB 0.911 39.857 39.000 -0.091 0.000 1.218 112 F HN 0.871 nan 8.300 nan 0.000 0.484 113 N N -0.507 118.187 118.700 -0.011 0.000 2.326 113 N HA 0.212 4.951 4.740 -0.000 0.000 0.239 113 N C -1.116 174.253 175.510 -0.235 0.000 1.301 113 N CA -0.140 52.860 53.050 -0.083 0.000 0.909 113 N CB 0.300 38.809 38.487 0.036 0.000 1.156 113 N HN 0.548 nan 8.380 nan 0.000 0.462 114 H N 0.000 119.109 119.070 0.065 0.000 2.539 114 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 114 H CA 0.000 56.078 56.048 0.050 0.000 1.023 114 H CB 0.000 29.786 29.762 0.040 0.000 1.292 114 H HN 0.000 nan 8.280 nan 0.000 0.496