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 1thc_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEQFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT 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 0.000 174.993 174.990 0.006 0.000 1.270 10 C CA 0.000 59.022 59.018 0.007 0.000 1.963 10 C CB 0.000 27.741 27.740 0.001 0.000 2.134 11 P HA 0.221 nan 4.420 nan 0.000 0.255 11 P C -0.259 176.974 177.300 -0.112 0.000 1.248 11 P CA 0.221 63.335 63.100 0.024 0.000 0.807 11 P CB 0.300 32.123 31.700 0.205 0.000 1.150 12 L N 0.301 121.398 121.223 -0.209 0.000 2.504 12 L HA 0.507 4.847 4.340 0.000 0.000 0.265 12 L C -1.024 175.767 176.870 -0.131 0.000 0.975 12 L CA -0.627 54.063 54.840 -0.251 0.000 0.864 12 L CB 1.662 43.367 42.059 -0.590 0.000 1.212 12 L HN -0.187 nan 8.230 nan 0.000 0.416 13 M N 4.273 123.834 119.600 -0.065 0.000 2.598 13 M HA 0.704 5.184 4.480 0.000 0.000 0.317 13 M C -1.575 174.666 176.300 -0.099 0.000 1.179 13 M CA -0.605 54.649 55.300 -0.076 0.000 0.936 13 M CB 2.301 34.911 32.600 0.016 0.000 1.713 13 M HN 0.329 nan 8.290 nan 0.000 0.460 14 V N 3.035 122.859 119.914 -0.149 0.000 2.960 14 V HA 0.688 4.808 4.120 0.000 0.000 0.315 14 V C -0.812 175.200 176.094 -0.138 0.000 1.087 14 V CA -0.777 61.450 62.300 -0.122 0.000 0.982 14 V CB 2.393 34.145 31.823 -0.117 0.000 1.039 14 V HN 0.794 nan 8.190 nan 0.000 0.437 15 K N 1.421 121.759 120.400 -0.102 0.000 2.525 15 K HA 0.758 5.078 4.320 0.000 0.000 0.254 15 K C -1.785 174.762 176.600 -0.087 0.000 0.934 15 K CA -0.503 55.730 56.287 -0.090 0.000 0.802 15 K CB 2.125 34.592 32.500 -0.055 0.000 1.295 15 K HN 0.398 nan 8.250 nan 0.000 0.433 16 V N 4.865 124.716 119.914 -0.104 0.000 2.525 16 V HA 0.561 4.681 4.120 0.000 0.000 0.299 16 V C -0.475 175.538 176.094 -0.135 0.000 1.034 16 V CA -0.912 61.306 62.300 -0.137 0.000 0.863 16 V CB 1.415 33.119 31.823 -0.199 0.000 0.999 16 V HN 0.567 nan 8.190 nan 0.000 0.423 17 L N 2.827 123.988 121.223 -0.104 0.000 2.313 17 L HA 0.785 5.125 4.340 0.000 0.000 0.268 17 L C -0.600 176.221 176.870 -0.082 0.000 1.010 17 L CA -0.602 54.200 54.840 -0.065 0.000 0.814 17 L CB 1.719 43.770 42.059 -0.014 0.000 1.304 17 L HN 0.595 nan 8.230 nan 0.000 0.441 18 D N 0.471 120.862 120.400 -0.016 0.000 2.481 18 D HA 0.446 5.086 4.640 0.000 0.000 0.246 18 D C -0.011 176.388 176.300 0.166 0.000 1.109 18 D CA -0.538 53.513 54.000 0.085 0.000 0.845 18 D CB 2.158 43.012 40.800 0.089 0.000 1.160 18 D HN 0.594 nan 8.370 nan 0.000 0.534 19 A N 3.093 126.046 122.820 0.220 0.000 2.278 19 A HA 0.223 4.544 4.320 0.000 0.000 0.212 19 A C 1.340 179.032 177.584 0.181 0.000 1.213 19 A CA 0.113 52.250 52.037 0.167 0.000 0.840 19 A CB 0.128 19.223 19.000 0.157 0.000 0.866 19 A HN 0.445 nan 8.150 nan 0.000 0.489 20 V N -0.635 119.436 119.914 0.263 0.000 2.690 20 V HA -0.012 4.108 4.120 0.000 0.000 0.240 20 V C 2.207 178.413 176.094 0.186 0.000 1.078 20 V CA 1.099 63.537 62.300 0.230 0.000 1.102 20 V CB -0.412 31.608 31.823 0.329 0.000 0.800 20 V HN 0.510 nan 8.190 nan 0.000 0.479 21 R N 0.639 121.264 120.500 0.208 0.000 2.297 21 R HA 0.225 4.565 4.340 0.000 0.000 0.197 21 R C 1.425 177.790 176.300 0.109 0.000 0.943 21 R CA 0.653 56.841 56.100 0.147 0.000 1.038 21 R CB -0.004 30.387 30.300 0.151 0.000 0.957 21 R HN 0.534 nan 8.270 nan 0.000 0.484 22 G N 2.212 111.077 108.800 0.107 0.000 2.338 22 G HA2 -0.292 3.668 3.960 0.000 0.000 0.296 22 G HA3 -0.292 3.668 3.960 0.000 0.000 0.296 22 G C -0.160 174.777 174.900 0.062 0.000 1.040 22 G CA 0.693 45.838 45.100 0.075 0.000 1.004 22 G HN 0.437 nan 8.290 nan 0.000 0.509 23 S N -1.479 114.262 115.700 0.068 0.000 2.720 23 S HA 0.860 5.330 4.470 0.000 0.000 0.287 23 S C -3.271 171.349 174.600 0.034 0.000 1.168 23 S CA -1.732 56.499 58.200 0.051 0.000 0.832 23 S CB 2.656 65.891 63.200 0.058 0.000 1.166 23 S HN 0.101 nan 8.310 nan 0.000 0.493 24 P HA 0.481 nan 4.420 nan 0.000 0.279 24 P C -1.249 176.039 177.300 -0.020 0.000 1.239 24 P CA -0.266 62.828 63.100 -0.010 0.000 0.789 24 P CB 0.418 32.116 31.700 -0.004 0.000 0.933 25 A N 4.597 127.351 122.820 -0.110 0.000 2.309 25 A HA 0.518 4.838 4.320 0.000 0.000 0.290 25 A C 0.223 177.790 177.584 -0.030 0.000 1.206 25 A CA -0.503 51.437 52.037 -0.162 0.000 0.850 25 A CB -0.495 18.065 19.000 -0.733 0.000 1.118 25 A HN 0.642 nan 8.150 nan 0.000 0.523 26 I N 0.379 121.017 120.570 0.115 0.000 2.441 26 I HA 0.546 4.716 4.170 0.000 0.000 0.295 26 I C -0.420 175.737 176.117 0.066 0.000 0.994 26 I CA -0.541 60.788 61.300 0.049 0.000 1.144 26 I CB 0.965 38.979 38.000 0.024 0.000 1.314 26 I HN 0.890 nan 8.210 nan 0.000 0.445 27 N N 2.414 121.125 118.700 0.018 0.000 2.862 27 N HA -0.103 4.637 4.740 0.000 0.000 0.246 27 N C -1.131 174.395 175.510 0.027 0.000 1.101 27 N CA 0.345 53.398 53.050 0.005 0.000 0.679 27 N CB -1.218 37.264 38.487 -0.008 0.000 0.986 27 N HN 0.485 nan 8.380 nan 0.000 0.557 28 V N 0.531 120.448 119.914 0.005 0.000 2.407 28 V HA 0.697 4.817 4.120 0.000 0.000 0.278 28 V C 0.818 176.885 176.094 -0.046 0.000 1.037 28 V CA -0.510 61.782 62.300 -0.013 0.000 0.900 28 V CB 1.472 33.236 31.823 -0.098 0.000 0.983 28 V HN 0.384 nan 8.190 nan 0.000 0.459 29 A N 5.341 128.150 122.820 -0.019 0.000 2.409 29 A HA 0.648 4.968 4.320 0.000 0.000 0.262 29 A C -0.422 177.131 177.584 -0.053 0.000 1.113 29 A CA -0.226 51.789 52.037 -0.037 0.000 0.790 29 A CB 0.509 19.537 19.000 0.045 0.000 1.046 29 A HN 0.706 nan 8.150 nan 0.000 0.496 30 V N 4.267 124.084 119.914 -0.160 0.000 2.443 30 V HA 0.325 4.445 4.120 0.000 0.000 0.293 30 V C -0.962 174.986 176.094 -0.243 0.000 1.021 30 V CA -0.424 61.794 62.300 -0.136 0.000 0.848 30 V CB 1.262 33.001 31.823 -0.140 0.000 0.998 30 V HN 0.981 nan 8.190 nan 0.000 0.424 31 H N 2.208 121.216 119.070 -0.103 0.000 2.505 31 H HA 0.687 5.244 4.556 0.001 0.000 0.338 31 H C -0.385 174.734 175.328 -0.349 0.000 1.057 31 H CA -0.473 55.440 56.048 -0.226 0.000 1.202 31 H CB 1.962 31.611 29.762 -0.189 0.000 1.466 31 H HN 0.484 nan 8.280 nan 0.000 0.499 32 V N 3.759 123.477 119.914 -0.326 0.000 2.716 32 V HA 0.427 4.547 4.120 0.000 0.000 0.304 32 V C -0.540 175.245 176.094 -0.516 0.000 1.053 32 V CA -0.652 61.535 62.300 -0.188 0.000 0.984 32 V CB 0.891 32.773 31.823 0.097 0.000 1.021 32 V HN 0.547 nan 8.190 nan 0.000 0.467 33 F N 1.653 121.680 119.950 0.129 0.000 2.574 33 F HA 0.582 5.109 4.527 0.001 0.000 0.313 33 F C 0.031 175.908 175.800 0.128 0.000 1.130 33 F CA -0.637 57.446 58.000 0.138 0.000 0.936 33 F CB 1.916 40.900 39.000 -0.026 0.000 1.219 33 F HN 0.289 nan 8.300 nan 0.000 0.445 34 R N 2.179 122.829 120.500 0.251 0.000 2.346 34 R HA 0.429 4.769 4.340 0.000 0.000 0.311 34 R C -0.575 175.760 176.300 0.058 0.000 0.983 34 R CA -1.002 54.996 56.100 -0.170 0.000 0.880 34 R CB 1.265 31.353 30.300 -0.354 0.000 1.100 34 R HN 0.509 nan 8.270 nan 0.000 0.453 35 K N 2.548 122.862 120.400 -0.145 0.000 2.368 35 K HA 0.242 4.563 4.320 0.000 0.000 0.282 35 K C -1.036 175.386 176.600 -0.296 0.000 1.035 35 K CA 0.055 56.088 56.287 -0.424 0.000 0.973 35 K CB 1.261 33.332 32.500 -0.714 0.000 0.957 35 K HN 0.619 nan 8.250 nan 0.000 0.474 36 A N 3.518 126.191 122.820 -0.245 0.000 2.269 36 A HA 0.610 4.930 4.320 0.000 0.000 0.319 36 A C 1.140 178.612 177.584 -0.186 0.000 1.110 36 A CA -0.019 51.924 52.037 -0.156 0.000 0.847 36 A CB 0.697 19.650 19.000 -0.078 0.000 1.161 36 A HN 0.905 nan 8.150 nan 0.000 0.497 37 A N 0.797 123.537 122.820 -0.134 0.000 1.940 37 A HA -0.228 4.093 4.320 0.000 0.000 0.221 37 A C 1.262 178.769 177.584 -0.129 0.000 1.190 37 A CA 2.214 54.179 52.037 -0.121 0.000 0.647 37 A CB -0.798 18.154 19.000 -0.082 0.000 0.821 37 A HN 0.848 nan 8.150 nan 0.000 0.457 38 D N -0.085 120.242 120.400 -0.123 0.000 2.338 38 D HA -0.055 4.585 4.640 0.000 0.000 0.239 38 D C 0.324 176.522 176.300 -0.171 0.000 1.095 38 D CA 0.783 54.712 54.000 -0.119 0.000 0.888 38 D CB -0.744 40.003 40.800 -0.089 0.000 0.899 38 D HN 0.688 nan 8.370 nan 0.000 0.525 39 D N -0.080 120.181 120.400 -0.232 0.000 2.689 39 D HA -0.180 4.460 4.640 0.000 0.000 0.237 39 D C -1.199 174.852 176.300 -0.414 0.000 1.148 39 D CA 0.776 54.568 54.000 -0.345 0.000 0.656 39 D CB -1.840 38.802 40.800 -0.264 0.000 1.050 39 D HN 0.089 nan 8.370 nan 0.000 0.426 40 T N 1.083 115.410 114.554 -0.378 0.000 2.841 40 T HA 0.360 4.710 4.350 0.000 0.000 0.285 40 T C -0.253 174.301 174.700 -0.244 0.000 0.991 40 T CA -0.492 61.434 62.100 -0.291 0.000 0.966 40 T CB 0.591 69.384 68.868 -0.124 0.000 0.962 40 T HN 0.188 nan 8.240 nan 0.000 0.438 41 W N 4.412 125.664 121.300 -0.080 0.000 2.774 41 W HA 0.198 4.857 4.660 -0.001 0.000 0.353 41 W C 0.818 177.368 176.519 0.052 0.000 1.373 41 W CA -0.721 56.583 57.345 -0.069 0.000 1.432 41 W CB -0.029 29.288 29.460 -0.238 0.000 1.545 41 W HN 0.617 nan 8.180 nan 0.000 0.531 42 E N 5.401 125.850 120.200 0.415 0.000 2.166 42 E HA 0.383 4.733 4.350 0.000 0.000 0.275 42 E C -2.373 174.522 176.600 0.492 0.000 0.941 42 E CA -2.747 53.880 56.400 0.378 0.000 0.784 42 E CB 1.041 30.867 29.700 0.210 0.000 1.115 42 E HN 0.011 nan 8.360 nan 0.000 0.399 43 P HA -0.142 nan 4.420 nan 0.000 0.263 43 P C -0.894 176.531 177.300 0.208 0.000 1.175 43 P CA 0.322 63.533 63.100 0.185 0.000 0.761 43 P CB 0.357 32.145 31.700 0.148 0.000 0.794 44 F N 2.357 122.230 119.950 -0.128 0.000 2.784 44 F HA 0.532 5.059 4.527 -0.000 0.000 0.316 44 F C -0.093 175.678 175.800 -0.048 0.000 1.026 44 F CA 0.610 58.604 58.000 -0.011 0.000 1.188 44 F CB 0.763 39.817 39.000 0.089 0.000 0.999 44 F HN 0.539 nan 8.300 nan 0.000 0.605 45 A N 0.034 122.758 122.820 -0.161 0.000 2.592 45 A HA 0.553 4.873 4.320 0.000 0.000 0.300 45 A C -1.031 176.424 177.584 -0.214 0.000 0.994 45 A CA -0.000 51.894 52.037 -0.238 0.000 0.707 45 A CB 0.001 18.822 19.000 -0.298 0.000 1.273 45 A HN 0.713 nan 8.150 nan 0.000 0.413 46 S N -0.037 115.515 115.700 -0.247 0.000 2.615 46 S HA 1.014 5.484 4.470 0.000 0.000 0.269 46 S C -0.192 174.219 174.600 -0.316 0.000 1.161 46 S CA 0.217 58.175 58.200 -0.404 0.000 0.817 46 S CB 1.249 64.102 63.200 -0.578 0.000 1.131 46 S HN 2.795 nan 8.310 nan 0.000 0.467 47 G N 0.432 109.034 108.800 -0.330 0.000 2.349 47 G HA2 0.503 4.463 3.960 0.000 0.000 0.294 47 G HA3 0.503 4.463 3.960 0.000 0.000 0.294 47 G C -2.297 172.484 174.900 -0.199 0.000 1.380 47 G CA -0.909 44.061 45.100 -0.215 0.000 0.811 47 G HN 0.683 nan 8.290 nan 0.000 0.519 48 K N 0.858 121.176 120.400 -0.136 0.000 2.221 48 K HA 0.544 4.864 4.320 0.000 0.000 0.258 48 K C 0.337 176.879 176.600 -0.097 0.000 0.944 48 K CA -0.508 55.718 56.287 -0.103 0.000 0.823 48 K CB 1.805 34.263 32.500 -0.070 0.000 1.113 48 K HN 0.806 nan 8.250 nan 0.000 0.431 49 T N -0.506 113.993 114.554 -0.091 0.000 2.940 49 T HA 0.031 4.381 4.350 0.000 0.000 0.309 49 T C 0.793 175.455 174.700 -0.063 0.000 1.056 49 T CA -0.543 61.500 62.100 -0.094 0.000 1.137 49 T CB 0.687 69.495 68.868 -0.099 0.000 0.976 49 T HN 0.565 nan 8.240 nan 0.000 0.547 50 S N 2.091 117.753 115.700 -0.064 0.000 2.652 50 S HA 0.265 4.736 4.470 0.000 0.000 0.267 50 S C 1.271 175.862 174.600 -0.015 0.000 1.201 50 S CA -0.713 57.469 58.200 -0.029 0.000 0.996 50 S CB 0.558 63.754 63.200 -0.007 0.000 1.054 50 S HN 0.737 nan 8.310 nan 0.000 0.561 51 E N 0.973 121.172 120.200 -0.001 0.000 2.136 51 E HA -0.154 4.196 4.350 0.000 0.000 0.202 51 E C 2.006 178.610 176.600 0.006 0.000 1.019 51 E CA 2.026 58.428 56.400 0.004 0.000 0.819 51 E CB -0.723 28.982 29.700 0.008 0.000 0.739 51 E HN 0.789 nan 8.360 nan 0.000 0.458 52 S N -1.781 113.924 115.700 0.008 0.000 2.597 52 S HA 0.334 4.804 4.470 0.000 0.000 0.224 52 S C 1.310 175.905 174.600 -0.008 0.000 0.955 52 S CA 0.532 58.738 58.200 0.009 0.000 0.933 52 S CB 0.562 63.777 63.200 0.025 0.000 0.788 52 S HN 0.303 nan 8.310 nan 0.000 0.488 53 G N 0.279 109.063 108.800 -0.026 0.000 2.143 53 G HA2 -0.246 3.715 3.960 0.000 0.000 0.248 53 G HA3 -0.246 3.715 3.960 0.000 0.000 0.248 53 G C -0.253 174.596 174.900 -0.085 0.000 0.991 53 G CA 0.292 45.358 45.100 -0.057 0.000 0.689 53 G HN 0.597 nan 8.290 nan 0.000 0.522 54 E N -1.063 119.078 120.200 -0.098 0.000 2.235 54 E HA 0.806 5.156 4.350 0.000 0.000 0.265 54 E C -0.240 176.133 176.600 -0.378 0.000 0.940 54 E CA -0.806 55.466 56.400 -0.213 0.000 0.819 54 E CB 2.185 31.790 29.700 -0.159 0.000 1.206 54 E HN 0.284 nan 8.360 nan 0.000 0.409 55 L N 2.781 123.656 121.223 -0.579 0.000 2.504 55 L HA 0.376 4.716 4.340 0.000 0.000 0.265 55 L C -1.008 175.488 176.870 -0.624 0.000 0.975 55 L CA -0.286 54.245 54.840 -0.514 0.000 0.864 55 L CB 0.501 42.395 42.059 -0.275 0.000 1.212 55 L HN 0.751 nan 8.230 nan 0.000 0.416 56 H N 2.549 121.578 119.070 -0.069 0.000 2.586 56 H HA 0.266 4.822 4.556 0.000 0.000 0.273 56 H C 1.706 176.986 175.328 -0.080 0.000 0.997 56 H CA 0.291 56.296 56.048 -0.072 0.000 1.177 56 H CB 0.620 30.348 29.762 -0.058 0.000 1.471 56 H HN 0.705 nan 8.280 nan 0.000 0.538 57 G N 2.255 111.037 108.800 -0.030 0.000 2.863 57 G HA2 -0.347 3.613 3.960 0.000 0.000 0.217 57 G HA3 -0.347 3.613 3.960 0.000 0.000 0.217 57 G C 1.339 176.198 174.900 -0.069 0.000 1.315 57 G CA 1.758 46.829 45.100 -0.049 0.000 0.796 57 G HN 0.401 nan 8.290 nan 0.000 0.669 58 L N -0.935 120.222 121.223 -0.109 0.000 3.309 58 L HA -0.317 4.023 4.340 0.000 0.000 0.206 58 L C 1.433 178.208 176.870 -0.159 0.000 4.158 58 L CA 2.279 57.036 54.840 -0.139 0.000 0.639 58 L CB -1.662 40.315 42.059 -0.136 0.000 3.267 58 L HN 0.649 nan 8.230 nan 0.000 0.432 59 T N -2.773 111.705 114.554 -0.125 0.000 2.762 59 T HA 0.412 4.762 4.350 0.000 0.000 0.301 59 T C -0.869 173.815 174.700 -0.028 0.000 1.299 59 T CA -0.210 61.837 62.100 -0.090 0.000 1.005 59 T CB 2.020 70.886 68.868 -0.003 0.000 1.377 59 T HN 0.190 nan 8.240 nan 0.000 0.504 60 T N 1.877 116.450 114.554 0.031 0.000 2.837 60 T HA 0.297 4.648 4.350 0.000 0.000 0.285 60 T C 1.196 175.988 174.700 0.153 0.000 0.984 60 T CA -0.358 61.782 62.100 0.067 0.000 1.049 60 T CB 1.554 70.449 68.868 0.044 0.000 0.947 60 T HN 0.746 nan 8.240 nan 0.000 0.472 61 E N 2.098 122.378 120.200 0.133 0.000 2.070 61 E HA -0.199 4.152 4.350 0.000 0.000 0.197 61 E C 1.627 178.343 176.600 0.193 0.000 1.004 61 E CA 1.687 58.194 56.400 0.180 0.000 0.805 61 E CB 0.183 29.958 29.700 0.124 0.000 0.744 61 E HN 0.705 nan 8.360 nan 0.000 0.451 62 E N -0.098 120.187 120.200 0.141 0.000 2.152 62 E HA -0.203 4.147 4.350 0.000 0.000 0.192 62 E C 2.127 178.821 176.600 0.157 0.000 0.983 62 E CA 0.760 57.234 56.400 0.123 0.000 0.818 62 E CB -0.067 29.684 29.700 0.086 0.000 0.758 62 E HN 0.346 nan 8.360 nan 0.000 0.467 63 Q N 0.234 120.149 119.800 0.191 0.000 2.187 63 Q HA -0.079 4.261 4.340 0.000 0.000 0.199 63 Q C 0.283 176.538 176.000 0.426 0.000 0.957 63 Q CA 0.174 56.130 55.803 0.254 0.000 0.857 63 Q CB 0.124 28.976 28.738 0.189 0.000 0.929 63 Q HN 0.122 nan 8.270 nan 0.000 0.453 64 F N 3.344 123.439 119.950 0.241 0.000 2.556 64 F HA 0.166 4.693 4.527 -0.000 0.000 0.344 64 F C -0.216 175.681 175.800 0.161 0.000 1.255 64 F CA -0.861 57.267 58.000 0.213 0.000 1.091 64 F CB -0.100 38.974 39.000 0.122 0.000 1.325 64 F HN -0.138 nan 8.300 nan 0.000 0.627 65 V N 2.298 122.227 119.914 0.025 0.000 3.109 65 V HA 0.438 4.558 4.120 0.000 0.000 0.317 65 V C 0.288 176.322 176.094 -0.100 0.000 1.074 65 V CA -1.227 61.053 62.300 -0.034 0.000 1.033 65 V CB 1.006 32.855 31.823 0.044 0.000 1.111 65 V HN 0.529 nan 8.190 nan 0.000 0.458 66 E N 1.099 121.253 120.200 -0.077 0.000 2.502 66 E HA 0.445 4.795 4.350 0.000 0.000 0.261 66 E C 0.352 176.914 176.600 -0.063 0.000 0.974 66 E CA 1.122 57.486 56.400 -0.059 0.000 0.936 66 E CB 0.505 30.182 29.700 -0.037 0.000 0.926 66 E HN 1.222 nan 8.360 nan 0.000 0.459 67 G N 1.836 110.596 108.800 -0.065 0.000 2.341 67 G HA2 0.136 4.096 3.960 0.000 0.000 0.293 67 G HA3 0.136 4.096 3.960 0.000 0.000 0.293 67 G C -1.353 173.388 174.900 -0.266 0.000 1.298 67 G CA -1.024 43.929 45.100 -0.245 0.000 0.868 67 G HN 0.318 nan 8.290 nan 0.000 0.540 68 I N 0.980 121.312 120.570 -0.396 0.000 2.325 68 I HA 0.470 4.640 4.170 0.000 0.000 0.291 68 I C -0.725 175.142 176.117 -0.416 0.000 1.019 68 I CA -0.319 60.825 61.300 -0.259 0.000 1.302 68 I CB 0.321 38.217 38.000 -0.175 0.000 1.401 68 I HN 0.423 nan 8.210 nan 0.000 0.485 69 Y N 4.572 124.669 120.300 -0.338 0.000 2.536 69 Y HA 0.494 5.045 4.550 0.000 0.000 0.347 69 Y C 0.069 175.673 175.900 -0.492 0.000 1.000 69 Y CA -0.981 56.847 58.100 -0.453 0.000 1.051 69 Y CB 2.321 40.331 38.460 -0.750 0.000 1.259 69 Y HN 0.429 nan 8.280 nan 0.000 0.468 70 K N 1.535 121.829 120.400 -0.176 0.000 2.578 70 K HA 0.686 5.006 4.320 0.000 0.000 0.250 70 K C -2.282 174.304 176.600 -0.024 0.000 0.955 70 K CA -0.542 55.592 56.287 -0.256 0.000 0.825 70 K CB 1.350 33.317 32.500 -0.889 0.000 1.151 70 K HN 0.488 nan 8.250 nan 0.000 0.432 71 V N 3.535 123.505 119.914 0.094 0.000 2.407 71 V HA 0.298 4.418 4.120 0.000 0.000 0.278 71 V C -0.224 175.877 176.094 0.013 0.000 1.037 71 V CA -0.563 61.795 62.300 0.097 0.000 0.900 71 V CB 1.287 33.215 31.823 0.176 0.000 0.983 71 V HN 0.826 nan 8.190 nan 0.000 0.459 72 E N 5.172 125.373 120.200 0.002 0.000 2.114 72 E HA 0.462 4.812 4.350 0.000 0.000 0.266 72 E C -1.224 175.346 176.600 -0.050 0.000 0.896 72 E CA -0.518 55.825 56.400 -0.095 0.000 0.750 72 E CB 1.232 30.860 29.700 -0.120 0.000 1.121 72 E HN 0.634 nan 8.360 nan 0.000 0.413 73 I N 3.479 123.990 120.570 -0.098 0.000 2.336 73 I HA 0.126 4.296 4.170 0.000 0.000 0.292 73 I C -0.032 176.071 176.117 -0.023 0.000 0.991 73 I CA -0.702 60.557 61.300 -0.068 0.000 1.227 73 I CB 1.283 39.217 38.000 -0.110 0.000 1.366 73 I HN 0.463 nan 8.210 nan 0.000 0.466 74 D N 4.599 125.011 120.400 0.019 0.000 2.494 74 D HA 0.068 4.708 4.640 0.000 0.000 0.217 74 D C 1.317 177.646 176.300 0.048 0.000 1.153 74 D CA -0.256 53.782 54.000 0.064 0.000 0.954 74 D CB 0.733 41.585 40.800 0.086 0.000 1.034 74 D HN 0.657 nan 8.370 nan 0.000 0.518 75 T N 0.289 114.875 114.554 0.053 0.000 2.942 75 T HA -0.102 4.248 4.350 0.000 0.000 0.265 75 T C 1.760 176.567 174.700 0.178 0.000 1.062 75 T CA 0.427 62.564 62.100 0.062 0.000 1.139 75 T CB -0.066 68.853 68.868 0.086 0.000 0.883 75 T HN 0.265 nan 8.240 nan 0.000 0.468 76 K N 0.972 121.488 120.400 0.194 0.000 2.097 76 K HA -0.060 4.260 4.320 0.000 0.000 0.206 76 K C 2.497 179.197 176.600 0.166 0.000 1.049 76 K CA 1.322 57.734 56.287 0.208 0.000 0.933 76 K CB -0.327 32.237 32.500 0.107 0.000 0.717 76 K HN 0.320 nan 8.250 nan 0.000 0.442 77 S N -0.153 115.609 115.700 0.103 0.000 2.368 77 S HA -0.136 4.334 4.470 0.000 0.000 0.224 77 S C 1.551 176.151 174.600 -0.000 0.000 1.029 77 S CA 0.935 59.167 58.200 0.053 0.000 0.988 77 S CB -0.347 62.877 63.200 0.042 0.000 0.838 77 S HN 0.468 nan 8.310 nan 0.000 0.462 78 Y N 0.371 120.581 120.300 -0.150 0.000 2.242 78 Y HA -0.114 4.436 4.550 -0.000 0.000 0.291 78 Y C 1.649 177.335 175.900 -0.357 0.000 1.137 78 Y CA 1.193 59.099 58.100 -0.323 0.000 1.181 78 Y CB -0.438 37.748 38.460 -0.456 0.000 0.989 78 Y HN 0.330 nan 8.280 nan 0.000 0.527 79 W N 0.508 121.862 121.300 0.090 0.000 2.453 79 W HA -0.027 4.632 4.660 -0.000 0.000 0.289 79 W C 2.468 178.973 176.519 -0.023 0.000 1.215 79 W CA 0.835 58.214 57.345 0.056 0.000 1.297 79 W CB -0.086 29.443 29.460 0.115 0.000 1.113 79 W HN -0.148 nan 8.180 nan 0.000 0.551 80 K N 0.324 120.838 120.400 0.189 0.000 2.057 80 K HA -0.106 4.214 4.320 0.000 0.000 0.206 80 K C 2.170 178.789 176.600 0.033 0.000 1.050 80 K CA 1.480 57.828 56.287 0.101 0.000 0.935 80 K CB -0.410 32.136 32.500 0.076 0.000 0.715 80 K HN 0.052 nan 8.250 nan 0.000 0.439 81 A N 0.250 123.048 122.820 -0.037 0.000 2.121 81 A HA -0.070 4.250 4.320 0.000 0.000 0.218 81 A C 1.468 178.989 177.584 -0.105 0.000 1.154 81 A CA 1.018 52.997 52.037 -0.096 0.000 0.679 81 A CB -0.076 18.826 19.000 -0.164 0.000 0.795 81 A HN 0.146 nan 8.150 nan 0.000 0.458 82 L N -1.490 119.691 121.223 -0.070 0.000 2.693 82 L HA 0.227 4.567 4.340 0.000 0.000 0.235 82 L C 1.527 178.438 176.870 0.069 0.000 1.127 82 L CA 1.181 56.017 54.840 -0.007 0.000 0.914 82 L CB -1.072 41.023 42.059 0.061 0.000 1.193 82 L HN 0.592 nan 8.230 nan 0.000 0.502 83 G N 1.632 110.471 108.800 0.064 0.000 2.221 83 G HA2 -0.299 3.662 3.960 0.000 0.000 0.265 83 G HA3 -0.299 3.662 3.960 0.000 0.000 0.265 83 G C 0.171 175.130 174.900 0.097 0.000 1.041 83 G CA 0.372 45.513 45.100 0.068 0.000 0.807 83 G HN 0.359 nan 8.290 nan 0.000 0.502 84 I N 0.094 120.762 120.570 0.163 0.000 2.460 84 I HA 0.488 4.658 4.170 0.000 0.000 0.298 84 I C 0.670 176.871 176.117 0.139 0.000 0.989 84 I CA -0.717 60.669 61.300 0.144 0.000 1.173 84 I CB 2.153 40.239 38.000 0.142 0.000 1.338 84 I HN 0.025 nan 8.210 nan 0.000 0.456 85 S N 6.519 122.259 115.700 0.067 0.000 2.422 85 S HA 0.366 4.836 4.470 0.000 0.000 0.283 85 S C -2.164 172.414 174.600 -0.036 0.000 1.163 85 S CA -1.177 57.051 58.200 0.047 0.000 1.054 85 S CB 0.142 63.378 63.200 0.060 0.000 0.967 85 S HN 0.331 nan 8.310 nan 0.000 0.499 86 P HA 0.244 nan 4.420 nan 0.000 0.279 86 P C 0.306 177.397 177.300 -0.348 0.000 1.252 86 P CA -0.623 62.364 63.100 -0.189 0.000 0.811 86 P CB 0.584 32.346 31.700 0.104 0.000 1.035 87 F N 1.071 120.559 119.950 -0.770 0.000 2.262 87 F HA 0.094 4.622 4.527 0.001 0.000 0.292 87 F C 0.698 176.227 175.800 -0.452 0.000 1.081 87 F CA 0.617 58.129 58.000 -0.813 0.000 1.355 87 F CB -0.426 37.790 39.000 -1.307 0.000 1.069 87 F HN 0.280 nan 8.300 nan 0.000 0.506 88 H N 0.483 119.404 119.070 -0.250 0.000 2.511 88 H HA 0.192 4.748 4.556 -0.000 0.000 0.346 88 H C 1.029 176.238 175.328 -0.199 0.000 1.128 88 H CA -0.319 55.590 56.048 -0.231 0.000 1.342 88 H CB 0.739 30.525 29.762 0.040 0.000 1.470 88 H HN 0.052 nan 8.280 nan 0.000 0.546 89 E N 1.357 121.474 120.200 -0.138 0.000 2.112 89 E HA -0.054 4.296 4.350 0.000 0.000 0.190 89 E C 0.266 176.795 176.600 -0.119 0.000 0.979 89 E CA 1.068 57.345 56.400 -0.206 0.000 0.814 89 E CB 0.179 29.679 29.700 -0.333 0.000 0.762 89 E HN 0.834 nan 8.360 nan 0.000 0.460 90 H N -3.886 115.183 119.070 -0.002 0.000 2.895 90 H HA 0.515 5.071 4.556 0.000 0.000 0.258 90 H C -1.521 173.691 175.328 -0.195 0.000 1.423 90 H CA -0.578 55.430 56.048 -0.066 0.000 1.235 90 H CB 0.435 30.162 29.762 -0.058 0.000 1.818 90 H HN -0.034 nan 8.280 nan 0.000 0.457 91 A N 1.031 123.835 122.820 -0.026 0.000 2.325 91 A HA 0.636 4.956 4.320 0.000 0.000 0.333 91 A C -0.467 177.051 177.584 -0.110 0.000 1.155 91 A CA -0.480 51.318 52.037 -0.398 0.000 0.814 91 A CB 1.656 20.126 19.000 -0.883 0.000 1.206 91 A HN 0.673 nan 8.150 nan 0.000 0.482 92 E N -0.049 120.133 120.200 -0.030 0.000 2.413 92 E HA 0.620 4.971 4.350 0.000 0.000 0.277 92 E C -1.924 174.715 176.600 0.066 0.000 0.958 92 E CA -0.606 55.769 56.400 -0.042 0.000 0.779 92 E CB 2.738 32.403 29.700 -0.059 0.000 1.278 92 E HN 0.394 nan 8.360 nan 0.000 0.456 93 V N 2.256 122.216 119.914 0.076 0.000 2.655 93 V HA 0.342 4.462 4.120 0.000 0.000 0.301 93 V C -1.072 175.152 176.094 0.217 0.000 1.082 93 V CA -0.717 61.687 62.300 0.174 0.000 0.899 93 V CB 1.878 33.817 31.823 0.193 0.000 1.014 93 V HN 0.415 nan 8.190 nan 0.000 0.429 94 V N 6.213 126.257 119.914 0.216 0.000 2.555 94 V HA 0.753 4.874 4.120 0.000 0.000 0.302 94 V C -0.493 175.789 176.094 0.312 0.000 1.038 94 V CA -0.584 61.816 62.300 0.167 0.000 0.887 94 V CB 1.454 33.375 31.823 0.163 0.000 0.991 94 V HN 0.821 nan 8.190 nan 0.000 0.434 95 F N 0.736 120.760 119.950 0.124 0.000 2.715 95 F HA 0.884 5.411 4.527 0.000 0.000 0.318 95 F C -0.410 175.461 175.800 0.119 0.000 1.141 95 F CA -0.919 57.143 58.000 0.105 0.000 0.950 95 F CB 1.639 40.684 39.000 0.074 0.000 1.374 95 F HN 0.277 nan 8.300 nan 0.000 0.477 96 T N 1.235 115.967 114.554 0.297 0.000 2.797 96 T HA 0.683 5.033 4.350 0.000 0.000 0.279 96 T C -0.397 174.461 174.700 0.263 0.000 0.991 96 T CA -0.404 61.792 62.100 0.160 0.000 0.979 96 T CB 1.415 70.348 68.868 0.107 0.000 0.943 96 T HN 0.911 nan 8.240 nan 0.000 0.444 97 A N 3.545 126.449 122.820 0.139 0.000 2.798 97 A HA 0.504 4.824 4.320 0.000 0.000 0.316 97 A C 0.643 178.270 177.584 0.071 0.000 1.506 97 A CA -0.408 51.637 52.037 0.013 0.000 1.162 97 A CB -0.398 18.438 19.000 -0.273 0.000 1.138 97 A HN 0.704 nan 8.150 nan 0.000 0.532 98 N N 0.800 119.604 118.700 0.173 0.000 3.327 98 N HA 0.176 4.916 4.740 0.000 0.000 0.196 98 N C 0.338 175.926 175.510 0.130 0.000 1.296 98 N CA 0.715 53.832 53.050 0.112 0.000 1.122 98 N CB -0.088 38.458 38.487 0.098 0.000 1.279 98 N HN 0.641 nan 8.380 nan 0.000 0.559 99 D N -0.991 119.494 120.400 0.141 0.000 3.685 99 D HA -0.217 4.423 4.640 0.000 0.000 0.152 99 D C 1.077 177.416 176.300 0.065 0.000 0.966 99 D CA 2.527 56.592 54.000 0.108 0.000 1.085 99 D CB -1.082 39.788 40.800 0.116 0.000 0.521 99 D HN 0.303 nan 8.370 nan 0.000 0.543 100 S N -0.397 115.332 115.700 0.048 0.000 2.348 100 S HA 0.363 4.833 4.470 0.000 0.000 0.219 100 S C 0.857 175.477 174.600 0.034 0.000 1.033 100 S CA 0.884 59.103 58.200 0.032 0.000 0.974 100 S CB 0.175 63.388 63.200 0.022 0.000 0.868 100 S HN 0.812 nan 8.310 nan 0.000 0.459 101 G N 1.542 110.366 108.800 0.040 0.000 2.703 101 G HA2 0.533 4.493 3.960 0.000 0.000 0.294 101 G HA3 0.533 4.493 3.960 0.000 0.000 0.294 101 G C -3.500 171.437 174.900 0.061 0.000 1.451 101 G CA -1.393 43.731 45.100 0.040 0.000 0.869 101 G HN -0.061 nan 8.290 nan 0.000 0.516 102 P HA 0.166 nan 4.420 nan 0.000 0.263 102 P C -0.140 177.258 177.300 0.165 0.000 1.195 102 P CA 0.058 63.231 63.100 0.122 0.000 0.762 102 P CB 1.803 33.491 31.700 -0.020 0.000 0.799 103 R N 3.594 124.197 120.500 0.172 0.000 2.893 103 R HA 0.440 4.780 4.340 0.000 0.000 0.159 103 R C 0.213 176.517 176.300 0.007 0.000 1.366 103 R CA -0.536 55.580 56.100 0.026 0.000 0.929 103 R CB 0.529 30.758 30.300 -0.119 0.000 1.796 103 R HN 0.265 nan 8.270 nan 0.000 0.464 104 R N 0.908 121.302 120.500 -0.176 0.000 2.233 104 R HA 0.285 4.626 4.340 0.000 0.000 0.334 104 R C -1.018 175.126 176.300 -0.260 0.000 1.037 104 R CA -0.308 55.729 56.100 -0.106 0.000 0.920 104 R CB 0.618 30.880 30.300 -0.062 0.000 1.137 104 R HN 0.366 nan 8.270 nan 0.000 0.492 105 Y N 0.408 120.714 120.300 0.009 0.000 2.419 105 Y HA 0.357 4.907 4.550 0.001 0.000 0.328 105 Y C 0.715 176.553 175.900 -0.103 0.000 1.162 105 Y CA -0.649 57.414 58.100 -0.063 0.000 1.174 105 Y CB 1.868 40.262 38.460 -0.109 0.000 1.228 105 Y HN 0.298 nan 8.280 nan 0.000 0.473 106 T N 3.678 118.256 114.554 0.040 0.000 2.949 106 T HA 0.502 4.853 4.350 0.000 0.000 0.300 106 T C -1.070 173.602 174.700 -0.047 0.000 0.988 106 T CA -0.414 61.676 62.100 -0.016 0.000 0.993 106 T CB 0.505 69.360 68.868 -0.021 0.000 0.984 106 T HN 0.219 nan 8.240 nan 0.000 0.442 107 I N 3.213 123.741 120.570 -0.070 0.000 2.390 107 I HA 0.621 4.792 4.170 0.000 0.000 0.283 107 I C 0.340 176.426 176.117 -0.051 0.000 1.016 107 I CA -0.601 60.648 61.300 -0.085 0.000 1.151 107 I CB 1.053 38.988 38.000 -0.108 0.000 1.293 107 I HN 0.782 nan 8.210 nan 0.000 0.458 108 A N 4.826 127.627 122.820 -0.032 0.000 2.312 108 A HA 0.964 5.284 4.320 0.000 0.000 0.328 108 A C -0.378 177.209 177.584 0.004 0.000 1.158 108 A CA -0.501 51.524 52.037 -0.020 0.000 0.821 108 A CB 1.118 20.111 19.000 -0.012 0.000 1.170 108 A HN 0.766 nan 8.150 nan 0.000 0.490 109 A N 2.123 124.947 122.820 0.007 0.000 2.353 109 A HA 0.613 4.934 4.320 0.000 0.000 0.299 109 A C -1.011 176.597 177.584 0.040 0.000 1.089 109 A CA -0.313 51.752 52.037 0.046 0.000 0.736 109 A CB 0.845 19.844 19.000 -0.002 0.000 1.195 109 A HN 1.043 nan 8.150 nan 0.000 0.447 110 L N 4.746 126.022 121.223 0.087 0.000 2.280 110 L HA 0.637 4.978 4.340 0.000 0.000 0.287 110 L C -1.359 175.600 176.870 0.149 0.000 1.023 110 L CA -0.532 54.357 54.840 0.081 0.000 0.819 110 L CB 0.851 42.957 42.059 0.078 0.000 1.212 110 L HN 0.726 nan 8.230 nan 0.000 0.420 111 L N 3.630 124.953 121.223 0.167 0.000 2.322 111 L HA 0.667 5.007 4.340 0.000 0.000 0.269 111 L C -0.170 176.976 176.870 0.459 0.000 1.012 111 L CA -0.526 54.508 54.840 0.325 0.000 0.815 111 L CB 2.037 44.238 42.059 0.237 0.000 1.295 111 L HN 0.558 nan 8.230 nan 0.000 0.438 112 S N -0.206 115.785 115.700 0.485 0.000 2.579 112 S HA 0.391 4.861 4.470 0.000 0.000 0.272 112 S C -2.258 172.299 174.600 -0.073 0.000 1.141 112 S CA -0.797 57.546 58.200 0.238 0.000 0.843 112 S CB 2.338 65.617 63.200 0.133 0.000 1.122 112 S HN 0.339 nan 8.310 nan 0.000 0.468 113 P HA -0.087 nan 4.420 nan 0.000 0.214 113 P C 0.186 177.293 177.300 -0.321 0.000 1.163 113 P CA 1.476 64.139 63.100 -0.727 0.000 0.889 113 P CB 0.036 31.418 31.700 -0.530 0.000 0.790 114 Y N -1.675 118.544 120.300 -0.135 0.000 2.607 114 Y HA 0.448 4.998 4.550 0.000 0.000 0.266 114 Y C 0.703 176.619 175.900 0.026 0.000 1.178 114 Y CA -0.031 58.006 58.100 -0.104 0.000 1.226 114 Y CB 0.343 38.690 38.460 -0.187 0.000 1.144 114 Y HN -0.139 nan 8.280 nan 0.000 0.528 115 S N 0.100 115.981 115.700 0.303 0.000 2.543 115 S HA 0.629 5.099 4.470 0.000 0.000 0.274 115 S C -1.744 173.096 174.600 0.399 0.000 1.149 115 S CA -0.555 57.835 58.200 0.317 0.000 0.866 115 S CB 0.678 63.967 63.200 0.147 0.000 1.111 115 S HN 0.204 nan 8.310 nan 0.000 0.457 116 Y N -0.024 120.394 120.300 0.198 0.000 2.609 116 Y HA 0.857 5.407 4.550 0.000 0.000 0.336 116 Y C -0.505 175.441 175.900 0.077 0.000 1.129 116 Y CA -0.809 57.372 58.100 0.135 0.000 1.040 116 Y CB 1.006 39.533 38.460 0.112 0.000 1.310 116 Y HN 0.655 nan 8.280 nan 0.000 0.460 117 S N 0.482 116.279 115.700 0.162 0.000 2.715 117 S HA 0.866 5.337 4.470 0.000 0.000 0.307 117 S C -1.234 173.443 174.600 0.127 0.000 1.119 117 S CA -0.091 58.135 58.200 0.042 0.000 0.937 117 S CB 2.029 65.263 63.200 0.058 0.000 1.150 117 S HN 1.081 nan 8.310 nan 0.000 0.521 118 T N 0.558 115.151 114.554 0.065 0.000 2.942 118 T HA 0.638 4.989 4.350 0.000 0.000 0.327 118 T C -1.423 173.303 174.700 0.043 0.000 1.360 118 T CA -0.102 62.052 62.100 0.090 0.000 1.055 118 T CB 1.413 70.374 68.868 0.155 0.000 1.261 118 T HN 1.068 nan 8.240 nan 0.000 0.485 119 T N 0.512 115.081 114.554 0.025 0.000 2.868 119 T HA 0.834 5.184 4.350 0.000 0.000 0.306 119 T C -1.262 173.425 174.700 -0.021 0.000 1.224 119 T CA -0.376 61.727 62.100 0.005 0.000 1.012 119 T CB 1.516 70.388 68.868 0.007 0.000 1.221 119 T HN 1.036 nan 8.240 nan 0.000 0.499 120 A N 1.546 124.350 122.820 -0.026 0.000 2.350 120 A HA 0.800 5.120 4.320 0.000 0.000 0.324 120 A C -0.763 176.804 177.584 -0.029 0.000 1.118 120 A CA -0.776 51.234 52.037 -0.046 0.000 0.783 120 A CB 1.716 20.685 19.000 -0.051 0.000 1.236 120 A HN 1.023 nan 8.150 nan 0.000 0.457 121 V N 3.201 123.092 119.914 -0.037 0.000 2.349 121 V HA 0.328 4.448 4.120 0.000 0.000 0.284 121 V C -0.600 175.444 176.094 -0.082 0.000 1.014 121 V CA -0.400 61.873 62.300 -0.044 0.000 0.826 121 V CB 1.323 33.125 31.823 -0.035 0.000 1.009 121 V HN 0.637 nan 8.190 nan 0.000 0.431 122 V N 4.873 124.724 119.914 -0.105 0.000 2.328 122 V HA 0.655 4.775 4.120 0.000 0.000 0.278 122 V C 0.361 176.359 176.094 -0.161 0.000 1.021 122 V CA -0.199 61.978 62.300 -0.204 0.000 0.838 122 V CB 1.560 33.252 31.823 -0.217 0.000 0.999 122 V HN 0.969 nan 8.190 nan 0.000 0.447 123 T N 1.364 115.813 114.554 -0.174 0.000 2.900 123 T HA 0.761 5.112 4.350 0.000 0.000 0.295 123 T C -0.302 174.336 174.700 -0.103 0.000 1.044 123 T CA 0.090 62.124 62.100 -0.110 0.000 0.995 123 T CB 1.805 70.630 68.868 -0.072 0.000 1.072 123 T HN 0.753 nan 8.240 nan 0.000 0.473 124 N N 0.000 118.658 118.700 -0.069 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.023 53.050 -0.046 0.000 0.885 124 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667