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 3gps_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPMHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE MLSPYSYSTT AVVTN 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.004 174.990 0.023 0.000 1.270 10 C CA 0.000 59.037 59.018 0.032 0.000 1.963 10 C CB 0.000 27.749 27.740 0.016 0.000 2.134 11 P HA 0.021 nan 4.420 nan 0.000 0.220 11 P C -0.109 177.137 177.300 -0.089 0.000 1.148 11 P CA 0.815 63.962 63.100 0.079 0.000 0.803 11 P CB 0.321 32.115 31.700 0.158 0.000 0.782 12 L N -0.267 120.799 121.223 -0.261 0.000 2.476 12 L HA 0.622 4.963 4.340 0.001 0.000 0.269 12 L C -0.952 175.787 176.870 -0.218 0.000 0.965 12 L CA -1.301 53.338 54.840 -0.335 0.000 0.845 12 L CB 1.543 43.223 42.059 -0.631 0.000 1.259 12 L HN -0.136 nan 8.230 nan 0.000 0.403 13 M N 5.214 124.697 119.600 -0.195 0.000 2.550 13 M HA 0.877 5.357 4.480 0.001 0.000 0.292 13 M C -1.965 174.204 176.300 -0.219 0.000 1.221 13 M CA -0.478 54.674 55.300 -0.248 0.000 0.873 13 M CB 2.289 34.671 32.600 -0.364 0.000 1.727 13 M HN 0.108 nan 8.290 nan 0.000 0.459 14 V N 2.168 121.947 119.914 -0.225 0.000 2.531 14 V HA 0.662 4.783 4.120 0.001 0.000 0.301 14 V C -0.932 175.061 176.094 -0.169 0.000 1.034 14 V CA -0.583 61.615 62.300 -0.170 0.000 0.865 14 V CB 1.788 33.530 31.823 -0.136 0.000 0.995 14 V HN 0.922 nan 8.190 nan 0.000 0.424 15 K N 3.477 123.799 120.400 -0.130 0.000 2.397 15 K HA 0.807 5.127 4.320 0.001 0.000 0.253 15 K C -1.744 174.807 176.600 -0.081 0.000 0.932 15 K CA -0.485 55.741 56.287 -0.102 0.000 0.795 15 K CB 2.125 34.575 32.500 -0.082 0.000 1.159 15 K HN 0.489 nan 8.250 nan 0.000 0.424 16 V N 5.440 125.305 119.914 -0.082 0.000 2.483 16 V HA 0.450 4.571 4.120 0.001 0.000 0.297 16 V C -0.835 175.220 176.094 -0.065 0.000 1.027 16 V CA -1.024 61.221 62.300 -0.092 0.000 0.855 16 V CB 1.383 33.113 31.823 -0.155 0.000 0.995 16 V HN 0.616 nan 8.190 nan 0.000 0.424 17 L N 3.164 124.374 121.223 -0.022 0.000 2.346 17 L HA 0.579 4.920 4.340 0.001 0.000 0.274 17 L C -0.204 176.708 176.870 0.071 0.000 1.007 17 L CA -0.265 54.588 54.840 0.022 0.000 0.818 17 L CB 1.830 43.916 42.059 0.044 0.000 1.284 17 L HN 0.661 nan 8.230 nan 0.000 0.424 18 D N 1.835 122.307 120.400 0.120 0.000 2.393 18 D HA 0.326 4.967 4.640 0.001 0.000 0.232 18 D C 0.736 177.196 176.300 0.267 0.000 1.192 18 D CA -0.187 53.977 54.000 0.272 0.000 0.882 18 D CB 1.603 42.597 40.800 0.323 0.000 1.038 18 D HN 0.629 nan 8.370 nan 0.000 0.499 19 A N 3.352 126.340 122.820 0.279 0.000 2.167 19 A HA -0.005 4.316 4.320 0.001 0.000 0.214 19 A C 1.973 179.655 177.584 0.164 0.000 1.151 19 A CA 0.508 52.653 52.037 0.180 0.000 0.735 19 A CB 0.059 19.145 19.000 0.143 0.000 0.802 19 A HN 0.492 nan 8.150 nan 0.000 0.467 20 V N -0.446 119.616 119.914 0.246 0.000 2.407 20 V HA -0.125 3.996 4.120 0.001 0.000 0.245 20 V C 2.403 178.599 176.094 0.170 0.000 1.041 20 V CA 1.906 64.317 62.300 0.184 0.000 1.040 20 V CB -0.636 31.303 31.823 0.194 0.000 0.671 20 V HN 0.518 nan 8.190 nan 0.000 0.455 21 R N -0.074 120.561 120.500 0.225 0.000 2.265 21 R HA 0.300 4.641 4.340 0.001 0.000 0.194 21 R C 1.346 177.713 176.300 0.111 0.000 0.931 21 R CA 0.639 56.830 56.100 0.152 0.000 1.032 21 R CB 0.366 30.756 30.300 0.150 0.000 0.980 21 R HN 0.559 nan 8.270 nan 0.000 0.497 22 G N 1.631 110.502 108.800 0.119 0.000 2.326 22 G HA2 -0.232 3.729 3.960 0.001 0.000 0.286 22 G HA3 -0.232 3.729 3.960 0.001 0.000 0.286 22 G C -0.426 174.521 174.900 0.078 0.000 1.096 22 G CA 0.317 45.470 45.100 0.088 0.000 1.003 22 G HN 0.276 nan 8.290 nan 0.000 0.503 23 S N 0.331 116.087 115.700 0.094 0.000 2.618 23 S HA 0.820 5.291 4.470 0.001 0.000 0.277 23 S C -2.729 171.913 174.600 0.070 0.000 1.138 23 S CA -1.228 57.018 58.200 0.076 0.000 0.844 23 S CB 3.087 66.335 63.200 0.081 0.000 1.127 23 S HN 0.239 nan 8.310 nan 0.000 0.474 24 P HA 0.235 nan 4.420 nan 0.000 0.269 24 P C -1.294 176.022 177.300 0.027 0.000 1.209 24 P CA -0.173 62.941 63.100 0.024 0.000 0.776 24 P CB 0.191 31.900 31.700 0.015 0.000 0.876 25 A N 4.187 126.984 122.820 -0.039 0.000 2.260 25 A HA 0.504 4.825 4.320 0.001 0.000 0.312 25 A C 0.139 177.667 177.584 -0.093 0.000 1.321 25 A CA -0.601 51.362 52.037 -0.122 0.000 0.928 25 A CB -0.528 18.222 19.000 -0.417 0.000 1.158 25 A HN 0.453 nan 8.150 nan 0.000 0.542 26 I N 1.697 122.269 120.570 0.003 0.000 2.460 26 I HA 0.255 4.425 4.170 0.001 0.000 0.298 26 I C 0.371 176.489 176.117 0.002 0.000 0.989 26 I CA -0.572 60.728 61.300 -0.000 0.000 1.173 26 I CB 1.440 39.452 38.000 0.020 0.000 1.338 26 I HN 0.923 nan 8.210 nan 0.000 0.456 27 N N 1.859 120.545 118.700 -0.024 0.000 2.747 27 N HA -0.142 4.599 4.740 0.001 0.000 0.249 27 N C -0.850 174.637 175.510 -0.038 0.000 1.107 27 N CA 0.023 53.058 53.050 -0.025 0.000 0.707 27 N CB -0.765 37.718 38.487 -0.006 0.000 1.054 27 N HN 0.194 nan 8.380 nan 0.000 0.555 28 V N 0.655 120.518 119.914 -0.085 0.000 2.439 28 V HA 0.626 4.747 4.120 0.001 0.000 0.282 28 V C 0.824 176.846 176.094 -0.121 0.000 1.039 28 V CA -0.551 61.673 62.300 -0.126 0.000 0.913 28 V CB 1.510 33.175 31.823 -0.263 0.000 0.983 28 V HN 0.303 nan 8.190 nan 0.000 0.460 29 A N 5.236 127.995 122.820 -0.100 0.000 2.488 29 A HA 0.570 4.891 4.320 0.001 0.000 0.249 29 A C -0.318 177.175 177.584 -0.151 0.000 1.083 29 A CA -0.082 51.876 52.037 -0.132 0.000 0.768 29 A CB 0.242 19.192 19.000 -0.084 0.000 1.017 29 A HN 0.729 nan 8.150 nan 0.000 0.496 30 V N 4.696 124.465 119.914 -0.242 0.000 2.588 30 V HA 0.378 4.499 4.120 0.001 0.000 0.304 30 V C -0.504 175.370 176.094 -0.367 0.000 1.042 30 V CA -0.627 61.548 62.300 -0.209 0.000 0.877 30 V CB 1.594 33.323 31.823 -0.156 0.000 0.996 30 V HN 0.947 nan 8.190 nan 0.000 0.425 31 H N 2.871 121.862 119.070 -0.132 0.000 2.489 31 H HA 0.636 5.192 4.556 0.001 0.000 0.343 31 H C -1.004 174.152 175.328 -0.287 0.000 1.086 31 H CA -0.475 55.416 56.048 -0.262 0.000 1.198 31 H CB 2.477 32.064 29.762 -0.292 0.000 1.490 31 H HN 0.422 nan 8.280 nan 0.000 0.504 32 V N 4.494 124.263 119.914 -0.243 0.000 2.513 32 V HA 0.392 4.513 4.120 0.001 0.000 0.299 32 V C -0.465 175.465 176.094 -0.275 0.000 1.035 32 V CA -0.626 61.618 62.300 -0.094 0.000 0.889 32 V CB 1.047 32.965 31.823 0.158 0.000 0.988 32 V HN 0.496 nan 8.190 nan 0.000 0.440 33 F N 2.378 122.400 119.950 0.120 0.000 2.588 33 F HA 0.726 5.253 4.527 0.001 0.000 0.314 33 F C 0.069 175.933 175.800 0.107 0.000 1.069 33 F CA -0.812 57.277 58.000 0.149 0.000 0.931 33 F CB 2.110 41.135 39.000 0.043 0.000 1.260 33 F HN 0.321 nan 8.300 nan 0.000 0.465 34 R N 1.781 122.440 120.500 0.265 0.000 2.599 34 R HA 0.453 4.794 4.340 0.001 0.000 0.295 34 R C -1.130 175.178 176.300 0.014 0.000 0.963 34 R CA -1.049 54.934 56.100 -0.196 0.000 0.883 34 R CB 1.664 31.596 30.300 -0.614 0.000 1.171 34 R HN 0.576 nan 8.270 nan 0.000 0.450 35 K N 2.814 123.106 120.400 -0.181 0.000 2.379 35 K HA 0.248 4.569 4.320 0.001 0.000 0.284 35 K C -0.660 175.754 176.600 -0.309 0.000 1.044 35 K CA 0.148 56.151 56.287 -0.474 0.000 0.974 35 K CB 1.083 33.167 32.500 -0.692 0.000 0.962 35 K HN 0.636 nan 8.250 nan 0.000 0.474 36 A N 3.862 126.527 122.820 -0.259 0.000 2.249 36 A HA 0.553 4.874 4.320 0.001 0.000 0.281 36 A C 1.311 178.793 177.584 -0.170 0.000 1.127 36 A CA 0.261 52.202 52.037 -0.159 0.000 0.833 36 A CB -0.094 18.851 19.000 -0.092 0.000 1.140 36 A HN 0.930 nan 8.150 nan 0.000 0.502 37 A N 0.363 123.114 122.820 -0.116 0.000 1.870 37 A HA -0.263 4.058 4.320 0.001 0.000 0.219 37 A C 1.435 178.952 177.584 -0.111 0.000 1.224 37 A CA 2.580 54.557 52.037 -0.099 0.000 0.650 37 A CB -1.205 17.755 19.000 -0.067 0.000 0.836 37 A HN 0.984 nan 8.150 nan 0.000 0.454 38 D N -2.140 118.198 120.400 -0.104 0.000 2.378 38 D HA 0.103 4.744 4.640 0.001 0.000 0.227 38 D C -0.032 176.180 176.300 -0.146 0.000 1.012 38 D CA 0.985 54.922 54.000 -0.105 0.000 0.905 38 D CB -0.380 40.374 40.800 -0.077 0.000 0.895 38 D HN 0.510 nan 8.370 nan 0.000 0.532 39 D N -2.404 117.868 120.400 -0.213 0.000 2.926 39 D HA -0.142 4.498 4.640 0.001 0.000 0.199 39 D C -0.513 175.561 176.300 -0.377 0.000 0.996 39 D CA 1.258 55.082 54.000 -0.293 0.000 1.001 39 D CB -1.552 39.124 40.800 -0.206 0.000 1.060 39 D HN 0.304 nan 8.370 nan 0.000 0.444 40 T N -0.826 113.549 114.554 -0.297 0.000 2.909 40 T HA 0.460 4.811 4.350 0.001 0.000 0.286 40 T C -0.574 173.962 174.700 -0.273 0.000 1.002 40 T CA -0.259 61.700 62.100 -0.235 0.000 1.074 40 T CB 0.563 69.374 68.868 -0.095 0.000 0.984 40 T HN 0.117 nan 8.240 nan 0.000 0.495 41 W N 3.373 124.619 121.300 -0.089 0.000 2.342 41 W HA 0.354 5.015 4.660 0.001 0.000 0.310 41 W C 0.656 177.225 176.519 0.083 0.000 1.128 41 W CA -0.652 56.650 57.345 -0.072 0.000 1.322 41 W CB 0.404 29.676 29.460 -0.313 0.000 1.251 41 W HN 0.612 nan 8.180 nan 0.000 0.439 42 E N 6.292 126.721 120.200 0.381 0.000 2.229 42 E HA 0.204 4.555 4.350 0.001 0.000 0.283 42 E C -1.946 174.930 176.600 0.460 0.000 1.030 42 E CA -2.277 54.322 56.400 0.332 0.000 0.836 42 E CB 1.027 30.841 29.700 0.190 0.000 1.068 42 E HN 0.007 nan 8.360 nan 0.000 0.401 43 P HA -0.028 nan 4.420 nan 0.000 0.268 43 P C -0.767 176.618 177.300 0.141 0.000 1.205 43 P CA 0.366 63.544 63.100 0.130 0.000 0.771 43 P CB 0.546 32.286 31.700 0.067 0.000 0.858 44 F N 2.279 122.173 119.950 -0.095 0.000 2.496 44 F HA 0.556 5.084 4.527 0.001 0.000 0.274 44 F C -0.137 175.645 175.800 -0.030 0.000 0.924 44 F CA 0.531 58.535 58.000 0.007 0.000 1.147 44 F CB 0.542 39.614 39.000 0.121 0.000 0.969 44 F HN 0.474 nan 8.300 nan 0.000 0.749 45 A N -0.160 122.612 122.820 -0.080 0.000 2.597 45 A HA 0.670 4.991 4.320 0.001 0.000 0.292 45 A C -1.092 176.401 177.584 -0.151 0.000 1.057 45 A CA 0.093 52.031 52.037 -0.165 0.000 0.674 45 A CB 0.622 19.527 19.000 -0.158 0.000 1.278 45 A HN 0.573 nan 8.150 nan 0.000 0.416 46 S N -0.758 114.838 115.700 -0.173 0.000 2.656 46 S HA 1.003 5.473 4.470 0.001 0.000 0.273 46 S C -0.109 174.370 174.600 -0.202 0.000 1.168 46 S CA 0.044 58.098 58.200 -0.243 0.000 0.817 46 S CB 1.125 64.126 63.200 -0.331 0.000 1.146 46 S HN 2.755 nan 8.310 nan 0.000 0.475 47 G N 0.095 108.755 108.800 -0.233 0.000 2.325 47 G HA2 0.500 4.460 3.960 0.001 0.000 0.295 47 G HA3 0.500 4.460 3.960 0.001 0.000 0.295 47 G C -2.411 172.389 174.900 -0.166 0.000 1.274 47 G CA -0.927 44.074 45.100 -0.165 0.000 0.857 47 G HN 0.732 nan 8.290 nan 0.000 0.499 48 K N 0.379 120.710 120.400 -0.115 0.000 2.375 48 K HA 0.615 4.936 4.320 0.001 0.000 0.249 48 K C 0.012 176.564 176.600 -0.080 0.000 0.942 48 K CA -0.662 55.565 56.287 -0.101 0.000 0.806 48 K CB 2.150 34.603 32.500 -0.078 0.000 1.227 48 K HN 0.833 nan 8.250 nan 0.000 0.430 49 T N -0.958 113.545 114.554 -0.085 0.000 2.926 49 T HA 0.060 4.411 4.350 0.001 0.000 0.307 49 T C 0.836 175.513 174.700 -0.038 0.000 1.059 49 T CA -0.648 61.412 62.100 -0.068 0.000 1.122 49 T CB 0.853 69.668 68.868 -0.090 0.000 0.972 49 T HN 0.599 nan 8.240 nan 0.000 0.545 50 S N 1.290 116.982 115.700 -0.012 0.000 2.640 50 S HA 0.196 4.667 4.470 0.001 0.000 0.262 50 S C 1.070 175.669 174.600 -0.001 0.000 1.232 50 S CA -0.689 57.513 58.200 0.003 0.000 0.988 50 S CB 0.267 63.488 63.200 0.034 0.000 1.034 50 S HN 0.795 nan 8.310 nan 0.000 0.569 51 E N 0.306 120.507 120.200 0.002 0.000 2.338 51 E HA -0.082 4.269 4.350 0.001 0.000 0.197 51 E C 1.579 178.184 176.600 0.008 0.000 1.007 51 E CA 1.103 57.504 56.400 0.003 0.000 0.849 51 E CB -0.148 29.552 29.700 0.000 0.000 0.774 51 E HN 0.757 nan 8.360 nan 0.000 0.506 52 S N -1.367 114.342 115.700 0.014 0.000 2.556 52 S HA 0.224 4.695 4.470 0.001 0.000 0.216 52 S C 1.418 176.025 174.600 0.011 0.000 0.970 52 S CA 0.235 58.447 58.200 0.019 0.000 0.912 52 S CB 0.773 63.993 63.200 0.033 0.000 0.790 52 S HN 0.285 nan 8.310 nan 0.000 0.504 53 G N 0.639 109.437 108.800 -0.004 0.000 2.143 53 G HA2 -0.220 3.741 3.960 0.001 0.000 0.249 53 G HA3 -0.220 3.741 3.960 0.001 0.000 0.249 53 G C -0.337 174.535 174.900 -0.047 0.000 0.981 53 G CA 0.158 45.238 45.100 -0.033 0.000 0.665 53 G HN 0.620 nan 8.290 nan 0.000 0.528 54 E N -0.876 119.314 120.200 -0.016 0.000 2.207 54 E HA 0.693 5.044 4.350 0.001 0.000 0.270 54 E C -0.895 175.675 176.600 -0.051 0.000 0.927 54 E CA -1.081 55.287 56.400 -0.054 0.000 0.799 54 E CB 2.271 31.983 29.700 0.020 0.000 1.172 54 E HN 0.148 nan 8.360 nan 0.000 0.404 55 L N 3.176 124.296 121.223 -0.171 0.000 2.372 55 L HA 0.299 4.640 4.340 0.001 0.000 0.273 55 L C -1.252 175.486 176.870 -0.219 0.000 0.989 55 L CA -0.326 54.439 54.840 -0.125 0.000 0.841 55 L CB 0.630 42.615 42.059 -0.123 0.000 1.225 55 L HN 0.573 nan 8.230 nan 0.000 0.414 56 H N 3.131 122.161 119.070 -0.066 0.000 2.595 56 H HA 0.544 5.100 4.556 0.001 0.000 0.346 56 H C 0.691 175.980 175.328 -0.065 0.000 1.181 56 H CA 0.051 56.063 56.048 -0.061 0.000 1.242 56 H CB 1.966 31.699 29.762 -0.049 0.000 1.652 56 H HN 0.779 nan 8.280 nan 0.000 0.548 57 G N 1.261 110.097 108.800 0.060 0.000 2.147 57 G HA2 -0.258 3.703 3.960 0.001 0.000 0.244 57 G HA3 -0.258 3.703 3.960 0.001 0.000 0.244 57 G C 1.019 175.895 174.900 -0.041 0.000 1.005 57 G CA 0.535 45.639 45.100 0.007 0.000 0.713 57 G HN 0.540 nan 8.290 nan 0.000 0.515 58 L N -1.031 120.152 121.223 -0.067 0.000 2.093 58 L HA 0.204 4.545 4.340 0.001 0.000 0.208 58 L C 1.703 178.508 176.870 -0.108 0.000 1.085 58 L CA 1.974 56.759 54.840 -0.091 0.000 0.755 58 L CB -0.000 42.004 42.059 -0.091 0.000 0.904 58 L HN 0.457 nan 8.230 nan 0.000 0.435 59 T N -2.046 112.458 114.554 -0.084 0.000 2.787 59 T HA 0.406 4.756 4.350 0.001 0.000 0.297 59 T C -0.873 173.826 174.700 -0.001 0.000 1.221 59 T CA -0.460 61.607 62.100 -0.054 0.000 1.006 59 T CB 1.657 70.571 68.868 0.076 0.000 1.328 59 T HN 0.127 nan 8.240 nan 0.000 0.509 60 T N 0.497 115.084 114.554 0.055 0.000 2.895 60 T HA 0.495 4.846 4.350 0.001 0.000 0.283 60 T C 0.974 175.776 174.700 0.169 0.000 1.014 60 T CA -0.629 61.520 62.100 0.083 0.000 1.037 60 T CB 1.474 70.378 68.868 0.060 0.000 1.006 60 T HN 0.609 nan 8.240 nan 0.000 0.468 61 E N 1.046 121.341 120.200 0.158 0.000 2.136 61 E HA -0.255 4.096 4.350 0.001 0.000 0.208 61 E C 1.790 178.507 176.600 0.194 0.000 1.035 61 E CA 1.935 58.452 56.400 0.195 0.000 0.838 61 E CB -0.346 29.432 29.700 0.130 0.000 0.748 61 E HN 0.892 nan 8.360 nan 0.000 0.459 62 E N 0.803 121.090 120.200 0.145 0.000 2.072 62 E HA -0.168 4.183 4.350 0.001 0.000 0.191 62 E C 1.655 178.354 176.600 0.166 0.000 0.985 62 E CA 1.379 57.854 56.400 0.126 0.000 0.801 62 E CB -0.011 29.741 29.700 0.087 0.000 0.750 62 E HN 0.380 nan 8.360 nan 0.000 0.452 63 E N -1.021 119.300 120.200 0.202 0.000 2.358 63 E HA -0.076 4.275 4.350 0.001 0.000 0.195 63 E C -0.120 176.794 176.600 0.523 0.000 1.010 63 E CA -0.095 56.468 56.400 0.271 0.000 0.856 63 E CB -0.010 29.779 29.700 0.148 0.000 0.795 63 E HN 0.183 nan 8.360 nan 0.000 0.504 64 F N 2.504 122.619 119.950 0.275 0.000 2.640 64 F HA 0.110 4.637 4.527 0.001 0.000 0.354 64 F C 0.228 176.119 175.800 0.151 0.000 1.213 64 F CA -1.377 56.765 58.000 0.238 0.000 1.314 64 F CB -0.494 38.571 39.000 0.110 0.000 1.679 64 F HN -0.316 nan 8.300 nan 0.000 0.622 65 V N 1.896 121.915 119.914 0.175 0.000 3.264 65 V HA 0.294 4.415 4.120 0.001 0.000 0.304 65 V C 0.392 176.447 176.094 -0.065 0.000 1.086 65 V CA -0.944 61.376 62.300 0.032 0.000 1.090 65 V CB 0.670 32.547 31.823 0.089 0.000 1.112 65 V HN 0.520 nan 8.190 nan 0.000 0.472 66 E N 1.886 122.040 120.200 -0.076 0.000 2.502 66 E HA 0.450 4.800 4.350 0.001 0.000 0.261 66 E C 0.192 176.755 176.600 -0.063 0.000 0.974 66 E CA 0.638 56.991 56.400 -0.077 0.000 0.936 66 E CB 0.067 29.735 29.700 -0.053 0.000 0.926 66 E HN 1.639 nan 8.360 nan 0.000 0.459 67 G N 1.351 110.112 108.800 -0.065 0.000 2.327 67 G HA2 0.324 4.284 3.960 0.001 0.000 0.291 67 G HA3 0.324 4.284 3.960 0.001 0.000 0.291 67 G C -1.648 173.130 174.900 -0.203 0.000 1.290 67 G CA -0.815 44.171 45.100 -0.190 0.000 0.857 67 G HN 0.352 nan 8.290 nan 0.000 0.520 68 I N 0.593 120.979 120.570 -0.307 0.000 2.354 68 I HA 0.591 4.761 4.170 0.001 0.000 0.292 68 I C -0.799 175.156 176.117 -0.270 0.000 0.989 68 I CA -1.390 59.801 61.300 -0.181 0.000 1.188 68 I CB 1.033 38.981 38.000 -0.087 0.000 1.342 68 I HN 0.436 nan 8.210 nan 0.000 0.457 69 Y N 4.474 124.576 120.300 -0.330 0.000 2.429 69 Y HA 0.555 5.105 4.550 0.001 0.000 0.342 69 Y C 0.218 175.971 175.900 -0.246 0.000 1.004 69 Y CA -0.783 57.095 58.100 -0.370 0.000 1.075 69 Y CB 1.959 39.882 38.460 -0.894 0.000 1.214 69 Y HN 0.387 nan 8.280 nan 0.000 0.455 70 K N 2.328 122.653 120.400 -0.125 0.000 2.292 70 K HA 0.695 5.016 4.320 0.001 0.000 0.257 70 K C -1.847 174.761 176.600 0.013 0.000 0.940 70 K CA -0.606 55.513 56.287 -0.280 0.000 0.811 70 K CB 1.257 33.100 32.500 -1.095 0.000 1.120 70 K HN 0.518 nan 8.250 nan 0.000 0.428 71 V N 4.119 124.078 119.914 0.076 0.000 2.398 71 V HA 0.288 4.409 4.120 0.001 0.000 0.286 71 V C -0.586 175.519 176.094 0.018 0.000 1.026 71 V CA -0.628 61.723 62.300 0.086 0.000 0.868 71 V CB 1.432 33.319 31.823 0.106 0.000 0.982 71 V HN 0.820 nan 8.190 nan 0.000 0.443 72 E N 4.926 125.145 120.200 0.032 0.000 2.155 72 E HA 0.533 4.884 4.350 0.001 0.000 0.264 72 E C -1.178 175.427 176.600 0.009 0.000 0.886 72 E CA -0.458 55.932 56.400 -0.016 0.000 0.752 72 E CB 2.177 31.831 29.700 -0.076 0.000 1.133 72 E HN 0.564 nan 8.360 nan 0.000 0.414 73 I N 2.674 123.241 120.570 -0.006 0.000 2.354 73 I HA 0.162 4.333 4.170 0.001 0.000 0.292 73 I C -0.375 175.765 176.117 0.038 0.000 0.989 73 I CA -0.879 60.403 61.300 -0.030 0.000 1.188 73 I CB 1.271 39.209 38.000 -0.105 0.000 1.342 73 I HN 0.269 nan 8.210 nan 0.000 0.457 74 D N 4.366 124.793 120.400 0.045 0.000 2.338 74 D HA 0.127 4.768 4.640 0.001 0.000 0.255 74 D C 1.077 177.361 176.300 -0.028 0.000 1.237 74 D CA 0.184 54.236 54.000 0.088 0.000 0.883 74 D CB 1.051 41.913 40.800 0.103 0.000 1.087 74 D HN 0.659 nan 8.370 nan 0.000 0.485 75 T N -1.166 113.378 114.554 -0.016 0.000 3.003 75 T HA 0.042 4.393 4.350 0.001 0.000 0.261 75 T C 1.508 176.236 174.700 0.047 0.000 1.003 75 T CA -0.397 61.690 62.100 -0.021 0.000 0.917 75 T CB 0.340 69.274 68.868 0.110 0.000 1.084 75 T HN 0.238 nan 8.240 nan 0.000 0.522 76 K N 2.649 123.042 120.400 -0.011 0.000 2.034 76 K HA -0.169 4.152 4.320 0.001 0.000 0.214 76 K C 2.020 178.650 176.600 0.050 0.000 1.051 76 K CA 2.214 58.495 56.287 -0.011 0.000 0.931 76 K CB -0.260 32.200 32.500 -0.068 0.000 0.715 76 K HN 0.480 nan 8.250 nan 0.000 0.446 77 S N -1.197 114.522 115.700 0.033 0.000 2.539 77 S HA 0.019 4.490 4.470 0.001 0.000 0.221 77 S C 1.408 176.001 174.600 -0.013 0.000 0.987 77 S CA -0.565 57.651 58.200 0.026 0.000 0.929 77 S CB -0.183 63.020 63.200 0.005 0.000 0.832 77 S HN 0.426 nan 8.310 nan 0.000 0.492 78 Y N 2.152 122.351 120.300 -0.168 0.000 2.151 78 Y HA -0.071 4.480 4.550 0.001 0.000 0.284 78 Y C 1.090 176.775 175.900 -0.357 0.000 1.166 78 Y CA 1.712 59.586 58.100 -0.377 0.000 1.163 78 Y CB -0.123 37.921 38.460 -0.694 0.000 0.974 78 Y HN 0.430 nan 8.280 nan 0.000 0.511 79 W N 0.980 122.254 121.300 -0.043 0.000 3.015 79 W HA 0.204 4.864 4.660 0.001 0.000 0.429 79 W C 1.656 178.142 176.519 -0.055 0.000 0.976 79 W CA -0.461 56.830 57.345 -0.090 0.000 2.086 79 W CB -0.194 29.278 29.460 0.019 0.000 1.125 79 W HN 0.083 nan 8.180 nan 0.000 0.721 80 K N 1.679 122.124 120.400 0.075 0.000 2.074 80 K HA -0.211 4.110 4.320 0.001 0.000 0.209 80 K C 1.963 178.586 176.600 0.037 0.000 1.048 80 K CA 1.949 58.267 56.287 0.051 0.000 0.926 80 K CB -0.091 32.415 32.500 0.010 0.000 0.713 80 K HN 0.092 nan 8.250 nan 0.000 0.444 81 A N 1.141 123.960 122.820 -0.002 0.000 2.070 81 A HA -0.082 4.238 4.320 0.001 0.000 0.220 81 A C 2.011 179.616 177.584 0.035 0.000 1.159 81 A CA 1.022 53.059 52.037 -0.001 0.000 0.656 81 A CB -0.347 18.629 19.000 -0.040 0.000 0.800 81 A HN 0.346 nan 8.150 nan 0.000 0.453 82 L N -1.633 119.640 121.223 0.084 0.000 2.492 82 L HA 0.162 4.502 4.340 0.001 0.000 0.223 82 L C 1.680 178.594 176.870 0.073 0.000 1.132 82 L CA 0.560 55.456 54.840 0.094 0.000 0.850 82 L CB -0.357 41.789 42.059 0.145 0.000 0.966 82 L HN 0.564 nan 8.230 nan 0.000 0.454 83 G N 1.024 109.868 108.800 0.074 0.000 2.137 83 G HA2 -0.235 3.725 3.960 0.001 0.000 0.237 83 G HA3 -0.235 3.725 3.960 0.001 0.000 0.237 83 G C 0.100 175.046 174.900 0.076 0.000 1.002 83 G CA -0.178 44.959 45.100 0.062 0.000 0.702 83 G HN 0.241 nan 8.290 nan 0.000 0.515 84 I N 1.402 122.038 120.570 0.110 0.000 2.465 84 I HA 0.442 4.612 4.170 0.001 0.000 0.291 84 I C 0.532 176.742 176.117 0.156 0.000 1.014 84 I CA -0.616 60.759 61.300 0.126 0.000 1.093 84 I CB 2.049 40.112 38.000 0.106 0.000 1.267 84 I HN 0.288 nan 8.210 nan 0.000 0.431 85 S N 6.933 122.722 115.700 0.149 0.000 2.480 85 S HA 0.579 5.049 4.470 0.001 0.000 0.286 85 S C -2.341 172.305 174.600 0.076 0.000 1.180 85 S CA -1.208 57.065 58.200 0.123 0.000 1.075 85 S CB 1.315 64.572 63.200 0.095 0.000 0.996 85 S HN 0.420 nan 8.310 nan 0.000 0.487 86 P HA 0.166 nan 4.420 nan 0.000 0.277 86 P C 1.221 178.227 177.300 -0.489 0.000 1.271 86 P CA -0.801 62.115 63.100 -0.308 0.000 0.795 86 P CB 0.536 32.240 31.700 0.007 0.000 1.101 87 M N -1.630 117.496 119.600 -0.790 0.000 2.279 87 M HA -0.045 4.435 4.480 0.001 0.000 0.264 87 M C 0.272 176.563 176.300 -0.015 0.000 1.062 87 M CA 1.740 56.782 55.300 -0.430 0.000 1.099 87 M CB -0.678 31.747 32.600 -0.293 0.000 1.394 87 M HN 0.373 nan 8.290 nan 0.000 0.426 88 H N -0.092 118.910 119.070 -0.112 0.000 3.037 88 H HA 0.195 4.752 4.556 0.001 0.000 0.336 88 H C -0.279 174.996 175.328 -0.088 0.000 1.323 88 H CA -0.358 55.651 56.048 -0.066 0.000 1.159 88 H CB 1.074 30.829 29.762 -0.010 0.000 1.882 88 H HN 0.242 nan 8.280 nan 0.000 0.535 89 E N 0.589 120.260 120.200 -0.881 0.000 2.347 89 E HA -0.001 4.350 4.350 0.001 0.000 0.196 89 E C -0.485 175.685 176.600 -0.716 0.000 1.008 89 E CA 0.731 56.692 56.400 -0.731 0.000 0.852 89 E CB 0.315 29.566 29.700 -0.749 0.000 0.783 89 E HN 0.582 nan 8.360 nan 0.000 0.505 90 H N -0.405 118.403 119.070 -0.435 0.000 2.865 90 H HA 0.646 5.203 4.556 0.001 0.000 0.372 90 H C -1.188 174.162 175.328 0.036 0.000 1.173 90 H CA -0.922 55.060 56.048 -0.109 0.000 1.147 90 H CB 1.886 31.634 29.762 -0.024 0.000 1.805 90 H HN 0.159 nan 8.280 nan 0.000 0.553 91 A N 1.774 124.639 122.820 0.075 0.000 2.276 91 A HA 0.427 4.748 4.320 0.001 0.000 0.316 91 A C -0.558 176.933 177.584 -0.156 0.000 1.229 91 A CA -0.738 51.194 52.037 -0.174 0.000 0.851 91 A CB 0.278 19.045 19.000 -0.389 0.000 1.165 91 A HN 0.766 nan 8.150 nan 0.000 0.513 92 E N 1.473 121.589 120.200 -0.139 0.000 2.238 92 E HA 0.638 4.989 4.350 0.001 0.000 0.267 92 E C -1.386 175.206 176.600 -0.013 0.000 0.887 92 E CA -0.956 55.415 56.400 -0.049 0.000 0.769 92 E CB 2.314 32.017 29.700 0.006 0.000 1.187 92 E HN 0.287 nan 8.360 nan 0.000 0.416 93 V N 1.537 121.465 119.914 0.024 0.000 2.760 93 V HA 0.336 4.457 4.120 0.001 0.000 0.309 93 V C -0.485 175.707 176.094 0.163 0.000 1.077 93 V CA -0.945 61.424 62.300 0.115 0.000 0.910 93 V CB 1.968 33.867 31.823 0.126 0.000 1.008 93 V HN 0.499 nan 8.190 nan 0.000 0.424 94 V N 5.157 125.188 119.914 0.195 0.000 2.459 94 V HA 0.688 4.808 4.120 0.001 0.000 0.295 94 V C -0.543 175.754 176.094 0.339 0.000 1.029 94 V CA -0.478 61.951 62.300 0.215 0.000 0.874 94 V CB 1.359 33.291 31.823 0.182 0.000 0.985 94 V HN 0.833 nan 8.190 nan 0.000 0.438 95 F N 1.092 121.135 119.950 0.155 0.000 2.599 95 F HA 0.817 5.345 4.527 0.002 0.000 0.311 95 F C -0.275 175.625 175.800 0.167 0.000 1.076 95 F CA -0.726 57.367 58.000 0.156 0.000 0.937 95 F CB 1.749 40.843 39.000 0.157 0.000 1.282 95 F HN 0.289 nan 8.300 nan 0.000 0.460 96 T N 2.502 117.176 114.554 0.201 0.000 2.767 96 T HA 0.715 5.066 4.350 0.001 0.000 0.284 96 T C -0.172 174.618 174.700 0.150 0.000 0.973 96 T CA -0.352 61.802 62.100 0.090 0.000 0.996 96 T CB 1.160 70.087 68.868 0.098 0.000 0.927 96 T HN 0.916 nan 8.240 nan 0.000 0.456 97 A N 3.193 126.017 122.820 0.006 0.000 2.320 97 A HA 0.631 4.952 4.320 0.001 0.000 0.334 97 A C 0.496 178.059 177.584 -0.035 0.000 1.147 97 A CA -1.036 50.949 52.037 -0.086 0.000 0.820 97 A CB -0.084 18.634 19.000 -0.471 0.000 1.218 97 A HN 0.980 nan 8.150 nan 0.000 0.482 98 N N 1.052 119.781 118.700 0.048 0.000 2.702 98 N HA -0.178 4.563 4.740 0.001 0.000 0.261 98 N C -0.725 174.801 175.510 0.027 0.000 0.965 98 N CA 0.930 54.000 53.050 0.033 0.000 0.795 98 N CB -0.663 37.752 38.487 -0.119 0.000 0.909 98 N HN 0.714 nan 8.380 nan 0.000 0.546 99 D N -0.963 119.479 120.400 0.070 0.000 2.994 99 D HA 0.192 4.833 4.640 0.001 0.000 0.240 99 D C 0.157 176.482 176.300 0.041 0.000 1.195 99 D CA -0.295 53.732 54.000 0.045 0.000 0.957 99 D CB 0.573 41.404 40.800 0.052 0.000 1.105 99 D HN 0.204 nan 8.370 nan 0.000 0.477 100 S N -1.478 114.241 115.700 0.032 0.000 3.446 100 S HA 0.380 4.851 4.470 0.001 0.000 0.129 100 S C 0.423 175.036 174.600 0.021 0.000 0.819 100 S CA -0.198 58.017 58.200 0.025 0.000 1.474 100 S CB 0.126 63.343 63.200 0.028 0.000 1.037 100 S HN 0.801 nan 8.310 nan 0.000 0.680 101 G N 1.932 110.745 108.800 0.022 0.000 2.347 101 G HA2 0.241 4.202 3.960 0.001 0.000 0.224 101 G HA3 0.241 4.202 3.960 0.001 0.000 0.224 101 G C -3.597 171.320 174.900 0.029 0.000 1.318 101 G CA -0.184 44.928 45.100 0.021 0.000 1.016 101 G HN 0.112 nan 8.290 nan 0.000 0.469 102 P HA 0.729 nan 4.420 nan 0.000 0.306 102 P C -1.209 176.138 177.300 0.077 0.000 1.385 102 P CA -0.374 62.760 63.100 0.057 0.000 0.915 102 P CB 2.106 33.837 31.700 0.052 0.000 1.013 103 R N 1.817 122.398 120.500 0.136 0.000 2.604 103 R HA 0.429 4.770 4.340 0.001 0.000 0.270 103 R C -0.317 176.136 176.300 0.256 0.000 1.052 103 R CA -0.724 55.451 56.100 0.125 0.000 0.902 103 R CB 2.671 33.014 30.300 0.071 0.000 1.233 103 R HN 0.417 nan 8.270 nan 0.000 0.455 104 R N 2.017 122.590 120.500 0.121 0.000 2.368 104 R HA 0.348 4.689 4.340 0.001 0.000 0.302 104 R C -1.000 175.320 176.300 0.034 0.000 1.002 104 R CA -0.446 55.752 56.100 0.164 0.000 0.929 104 R CB 1.120 31.459 30.300 0.066 0.000 1.073 104 R HN 0.477 nan 8.270 nan 0.000 0.464 105 Y N 0.437 120.748 120.300 0.018 0.000 2.341 105 Y HA 0.260 4.812 4.550 0.002 0.000 0.338 105 Y C 0.153 175.950 175.900 -0.173 0.000 0.965 105 Y CA -0.628 57.413 58.100 -0.098 0.000 1.108 105 Y CB 2.519 40.888 38.460 -0.152 0.000 1.180 105 Y HN 0.434 nan 8.280 nan 0.000 0.458 106 T N 5.369 119.877 114.554 -0.075 0.000 2.758 106 T HA 0.435 4.786 4.350 0.001 0.000 0.285 106 T C -0.466 174.150 174.700 -0.139 0.000 0.981 106 T CA -0.535 61.499 62.100 -0.111 0.000 0.965 106 T CB 0.365 69.176 68.868 -0.094 0.000 0.927 106 T HN 0.242 nan 8.240 nan 0.000 0.448 107 I N 3.417 123.886 120.570 -0.169 0.000 2.312 107 I HA 0.492 4.663 4.170 0.001 0.000 0.290 107 I C 0.431 176.486 176.117 -0.104 0.000 1.008 107 I CA -1.087 60.117 61.300 -0.161 0.000 1.226 107 I CB 0.436 38.320 38.000 -0.193 0.000 1.371 107 I HN 0.653 nan 8.210 nan 0.000 0.468 108 A N 6.010 128.789 122.820 -0.068 0.000 2.271 108 A HA 0.845 5.166 4.320 0.001 0.000 0.317 108 A C -0.120 177.458 177.584 -0.010 0.000 1.245 108 A CA -0.504 51.509 52.037 -0.041 0.000 0.857 108 A CB 0.873 19.855 19.000 -0.029 0.000 1.175 108 A HN 0.784 nan 8.150 nan 0.000 0.512 109 A N 3.629 126.442 122.820 -0.011 0.000 2.319 109 A HA 0.697 5.017 4.320 0.001 0.000 0.310 109 A C -0.381 177.230 177.584 0.046 0.000 1.152 109 A CA -0.387 51.661 52.037 0.019 0.000 0.783 109 A CB 0.452 19.428 19.000 -0.040 0.000 1.184 109 A HN 0.806 nan 8.150 nan 0.000 0.474 110 M N 3.823 123.485 119.600 0.102 0.000 2.061 110 M HA 0.375 4.856 4.480 0.001 0.000 0.346 110 M C -1.049 175.367 176.300 0.192 0.000 1.112 110 M CA 0.168 55.540 55.300 0.121 0.000 1.021 110 M CB 0.760 33.421 32.600 0.103 0.000 1.530 110 M HN 0.506 nan 8.290 nan 0.000 0.437 111 L N 2.379 123.740 121.223 0.230 0.000 2.307 111 L HA 0.620 4.960 4.340 0.001 0.000 0.284 111 L C -0.204 176.914 176.870 0.414 0.000 1.023 111 L CA -0.417 54.639 54.840 0.361 0.000 0.810 111 L CB 1.847 44.144 42.059 0.396 0.000 1.231 111 L HN 0.665 nan 8.230 nan 0.000 0.423 112 S N 2.485 118.272 115.700 0.146 0.000 2.677 112 S HA 0.475 4.945 4.470 0.001 0.000 0.304 112 S C -2.022 172.159 174.600 -0.698 0.000 1.108 112 S CA -1.136 56.869 58.200 -0.325 0.000 0.944 112 S CB 2.205 65.306 63.200 -0.165 0.000 1.127 112 S HN 0.352 nan 8.310 nan 0.000 0.511 113 P HA -0.071 nan 4.420 nan 0.000 0.216 113 P C 0.064 177.090 177.300 -0.457 0.000 1.153 113 P CA 1.527 64.180 63.100 -0.746 0.000 0.858 113 P CB 0.025 31.446 31.700 -0.466 0.000 0.789 114 Y N -2.208 117.994 120.300 -0.163 0.000 2.696 114 Y HA 0.459 5.009 4.550 0.001 0.000 0.260 114 Y C 0.526 176.402 175.900 -0.039 0.000 1.165 114 Y CA -0.183 57.884 58.100 -0.055 0.000 1.189 114 Y CB 0.759 39.181 38.460 -0.063 0.000 1.180 114 Y HN -0.184 nan 8.280 nan 0.000 0.538 115 S N 0.364 116.097 115.700 0.056 0.000 2.535 115 S HA 0.604 5.075 4.470 0.001 0.000 0.272 115 S C -1.769 172.897 174.600 0.110 0.000 1.149 115 S CA -0.533 57.674 58.200 0.012 0.000 0.888 115 S CB 0.684 63.883 63.200 -0.002 0.000 1.110 115 S HN 0.231 nan 8.310 nan 0.000 0.463 116 Y N 0.047 120.372 120.300 0.041 0.000 2.571 116 Y HA 0.839 5.390 4.550 0.001 0.000 0.341 116 Y C -0.900 175.027 175.900 0.046 0.000 1.076 116 Y CA -1.009 57.124 58.100 0.055 0.000 1.029 116 Y CB 1.079 39.585 38.460 0.077 0.000 1.308 116 Y HN 0.384 nan 8.280 nan 0.000 0.461 117 S N 1.520 117.372 115.700 0.252 0.000 2.478 117 S HA 0.696 5.167 4.470 0.001 0.000 0.312 117 S C -0.900 173.834 174.600 0.224 0.000 1.094 117 S CA -0.653 57.642 58.200 0.158 0.000 1.081 117 S CB 1.291 64.542 63.200 0.084 0.000 1.007 117 S HN 0.878 nan 8.310 nan 0.000 0.475 118 T N -0.362 114.316 114.554 0.206 0.000 2.949 118 T HA 0.671 5.022 4.350 0.001 0.000 0.300 118 T C -0.436 174.320 174.700 0.094 0.000 0.988 118 T CA -0.731 61.467 62.100 0.163 0.000 0.993 118 T CB 1.328 70.330 68.868 0.223 0.000 0.984 118 T HN 0.517 nan 8.240 nan 0.000 0.442 119 T N 0.744 115.326 114.554 0.046 0.000 2.887 119 T HA 0.759 5.109 4.350 0.001 0.000 0.288 119 T C -0.341 174.348 174.700 -0.018 0.000 1.021 119 T CA -0.734 61.378 62.100 0.021 0.000 1.000 119 T CB 1.452 70.328 68.868 0.013 0.000 1.034 119 T HN 1.128 nan 8.240 nan 0.000 0.467 120 A N 3.439 126.245 122.820 -0.023 0.000 2.249 120 A HA 0.668 4.989 4.320 0.001 0.000 0.314 120 A C -0.267 177.266 177.584 -0.085 0.000 1.290 120 A CA -0.672 51.322 52.037 -0.072 0.000 0.893 120 A CB 0.524 19.507 19.000 -0.029 0.000 1.165 120 A HN 0.857 nan 8.150 nan 0.000 0.530 121 V N 4.125 123.970 119.914 -0.116 0.000 2.350 121 V HA 0.344 4.464 4.120 0.001 0.000 0.276 121 V C -0.298 175.668 176.094 -0.214 0.000 1.028 121 V CA -0.276 61.950 62.300 -0.123 0.000 0.860 121 V CB 1.240 33.009 31.823 -0.090 0.000 0.990 121 V HN 0.601 nan 8.190 nan 0.000 0.453 122 V N 5.022 124.783 119.914 -0.255 0.000 2.407 122 V HA 0.610 4.731 4.120 0.001 0.000 0.291 122 V C 0.210 176.155 176.094 -0.248 0.000 1.018 122 V CA -0.371 61.668 62.300 -0.435 0.000 0.842 122 V CB 2.074 33.562 31.823 -0.558 0.000 0.996 122 V HN 0.987 nan 8.190 nan 0.000 0.426 123 T N 1.811 116.241 114.554 -0.208 0.000 2.908 123 T HA 0.597 4.948 4.350 0.001 0.000 0.290 123 T C -0.057 174.601 174.700 -0.069 0.000 1.034 123 T CA -0.486 61.550 62.100 -0.107 0.000 1.010 123 T CB 1.850 70.676 68.868 -0.070 0.000 1.068 123 T HN 1.099 nan 8.240 nan 0.000 0.481 124 N N 0.000 118.676 118.700 -0.040 0.000 1.763 124 N HA 0.000 4.741 4.740 0.001 0.000 0.220 124 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 124 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667