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 2rax_1_X DATA FIRST_RESID 5 DATA SEQUENCE TLPPAWQPFL KDHRISTFKN WPFLEGCACT PERMAEAGFI HCPTENEPDL DATA SEQUENCE AQCFFCFKEL EGWEPDDDPI EEHKKHSSGC AFLSVKKQFE ELTLGEFLKL DATA SEQUENCE DRERAKNKIA KETNN 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.711 174.700 0.018 0.000 1.109 5 T CA 0.000 62.110 62.100 0.017 0.000 1.349 5 T CB 0.000 68.877 68.868 0.015 0.000 0.612 6 L N 1.844 123.081 121.223 0.023 0.000 2.365 6 L HA 0.749 5.089 4.340 -0.001 0.000 0.267 6 L C -1.752 175.117 176.870 -0.002 0.000 1.033 6 L CA -2.768 52.104 54.840 0.054 0.000 0.802 6 L CB 0.809 42.945 42.059 0.129 0.000 1.267 6 L HN 0.278 nan 8.230 nan 0.000 0.457 7 P HA 0.048 nan 4.420 nan 0.000 0.268 7 P C -2.266 174.960 177.300 -0.123 0.000 1.208 7 P CA -1.021 61.972 63.100 -0.177 0.000 0.777 7 P CB -0.148 31.281 31.700 -0.452 0.000 0.875 8 P HA -0.272 nan 4.420 nan 0.000 0.216 8 P C 1.447 178.733 177.300 -0.023 0.000 1.157 8 P CA 2.507 65.576 63.100 -0.052 0.000 0.880 8 P CB -0.447 31.232 31.700 -0.035 0.000 0.791 9 A N -1.216 121.558 122.820 -0.076 0.000 1.927 9 A HA -0.202 4.117 4.320 -0.001 0.000 0.220 9 A C 1.797 179.553 177.584 0.286 0.000 1.185 9 A CA 1.875 53.912 52.037 -0.001 0.000 0.639 9 A CB -1.719 17.139 19.000 -0.238 0.000 0.820 9 A HN 0.268 nan 8.150 nan 0.000 0.451 10 W N -0.774 120.642 121.300 0.193 0.000 3.211 10 W HA 0.220 4.879 4.660 -0.001 0.000 0.292 10 W C 2.071 178.713 176.519 0.205 0.000 1.268 10 W CA -0.094 57.436 57.345 0.308 0.000 1.702 10 W CB -0.904 28.620 29.460 0.107 0.000 1.092 10 W HN 0.519 nan 8.180 nan 0.000 0.643 11 Q N 0.697 120.579 119.800 0.136 0.000 2.096 11 Q HA -0.200 4.139 4.340 -0.001 0.000 0.208 11 Q C -0.648 175.198 176.000 -0.256 0.000 0.993 11 Q CA 2.142 57.803 55.803 -0.236 0.000 0.862 11 Q CB -1.482 26.813 28.738 -0.739 0.000 0.915 11 Q HN 0.064 nan 8.270 nan 0.000 0.416 12 P HA -0.109 nan 4.420 nan 0.000 0.239 12 P C 0.013 176.742 177.300 -0.952 0.000 1.184 12 P CA 0.889 63.806 63.100 -0.305 0.000 0.760 12 P CB -0.106 31.490 31.700 -0.173 0.000 0.884 13 F N -0.744 118.847 119.950 -0.599 0.000 2.367 13 F HA 0.018 4.544 4.527 -0.001 0.000 0.298 13 F C 1.352 176.880 175.800 -0.454 0.000 1.094 13 F CA 0.464 58.065 58.000 -0.666 0.000 1.409 13 F CB -0.545 38.421 39.000 -0.058 0.000 1.064 13 F HN -0.196 nan 8.300 nan 0.000 0.528 14 L N 0.703 121.883 121.223 -0.071 0.000 2.426 14 L HA 0.065 4.404 4.340 -0.001 0.000 0.271 14 L C 1.881 178.732 176.870 -0.031 0.000 1.169 14 L CA -0.231 54.618 54.840 0.014 0.000 0.836 14 L CB 0.409 42.502 42.059 0.056 0.000 1.112 14 L HN -0.076 nan 8.230 nan 0.000 0.465 15 K N 2.028 122.453 120.400 0.042 0.000 2.097 15 K HA -0.174 4.146 4.320 -0.001 0.000 0.206 15 K C 0.884 177.493 176.600 0.016 0.000 1.049 15 K CA 1.898 58.211 56.287 0.043 0.000 0.933 15 K CB 0.115 32.663 32.500 0.080 0.000 0.717 15 K HN 0.744 nan 8.250 nan 0.000 0.442 16 D N -0.672 119.747 120.400 0.032 0.000 2.077 16 D HA -0.169 4.471 4.640 -0.001 0.000 0.197 16 D C 1.986 178.310 176.300 0.040 0.000 0.983 16 D CA 1.124 55.140 54.000 0.028 0.000 0.841 16 D CB -0.630 40.195 40.800 0.042 0.000 0.992 16 D HN 0.288 nan 8.370 nan 0.000 0.450 17 H N 1.417 120.478 119.070 -0.016 0.000 2.400 17 H HA -0.155 4.401 4.556 -0.001 0.000 0.295 17 H C 1.922 177.251 175.328 0.002 0.000 1.118 17 H CA 1.568 57.612 56.048 -0.007 0.000 1.256 17 H CB 0.148 29.904 29.762 -0.011 0.000 1.365 17 H HN 0.059 nan 8.280 nan 0.000 0.502 18 R N -0.209 120.324 120.500 0.054 0.000 2.105 18 R HA -0.112 4.227 4.340 -0.001 0.000 0.239 18 R C 2.741 179.131 176.300 0.150 0.000 1.135 18 R CA 1.481 57.619 56.100 0.063 0.000 0.967 18 R CB -0.166 30.146 30.300 0.019 0.000 0.861 18 R HN 0.372 nan 8.270 nan 0.000 0.442 19 I N 0.940 121.527 120.570 0.028 0.000 2.142 19 I HA -0.293 3.876 4.170 -0.001 0.000 0.240 19 I C 2.569 178.729 176.117 0.071 0.000 1.078 19 I CA 1.622 62.893 61.300 -0.049 0.000 1.343 19 I CB -0.480 37.427 38.000 -0.155 0.000 1.046 19 I HN 0.212 nan 8.210 nan 0.000 0.405 20 S N 0.367 116.049 115.700 -0.030 0.000 2.423 20 S HA -0.252 4.217 4.470 -0.001 0.000 0.238 20 S C 1.989 176.573 174.600 -0.028 0.000 1.028 20 S CA 1.864 60.031 58.200 -0.055 0.000 1.000 20 S CB -1.454 61.670 63.200 -0.126 0.000 0.797 20 S HN 0.636 nan 8.310 nan 0.000 0.487 21 T N -1.281 113.262 114.554 -0.019 0.000 2.904 21 T HA 0.106 4.456 4.350 -0.001 0.000 0.267 21 T C 0.540 175.243 174.700 0.005 0.000 1.059 21 T CA 0.013 62.100 62.100 -0.022 0.000 1.137 21 T CB -1.053 67.779 68.868 -0.060 0.000 0.879 21 T HN 0.286 nan 8.240 nan 0.000 0.467 22 F N 3.002 122.872 119.950 -0.134 0.000 2.447 22 F HA 0.262 4.789 4.527 -0.001 0.000 0.339 22 F C 0.812 176.473 175.800 -0.231 0.000 1.196 22 F CA 0.050 57.888 58.000 -0.269 0.000 0.969 22 F CB -0.512 38.327 39.000 -0.268 0.000 1.106 22 F HN 0.024 nan 8.300 nan 0.000 0.594 23 K N 2.510 122.781 120.400 -0.214 0.000 2.307 23 K HA 0.305 4.624 4.320 -0.001 0.000 0.263 23 K C 0.101 176.646 176.600 -0.092 0.000 0.973 23 K CA -0.633 55.608 56.287 -0.077 0.000 0.846 23 K CB 0.653 33.148 32.500 -0.008 0.000 1.100 23 K HN 0.588 nan 8.250 nan 0.000 0.438 24 N N 1.186 119.876 118.700 -0.017 0.000 2.754 24 N HA -0.224 4.516 4.740 -0.001 0.000 0.248 24 N C -1.217 174.298 175.510 0.008 0.000 1.093 24 N CA 0.380 53.427 53.050 -0.006 0.000 0.699 24 N CB -0.641 37.845 38.487 -0.002 0.000 1.016 24 N HN 0.583 nan 8.380 nan 0.000 0.552 25 W N 2.185 123.389 121.300 -0.161 0.000 2.356 25 W HA 0.129 4.788 4.660 -0.001 0.000 0.311 25 W C -1.361 175.103 176.519 -0.092 0.000 1.328 25 W CA -1.539 55.742 57.345 -0.106 0.000 1.251 25 W CB 0.623 30.086 29.460 0.006 0.000 1.280 25 W HN 0.110 nan 8.180 nan 0.000 0.524 26 P HA -0.181 nan 4.420 nan 0.000 0.210 26 P C 0.162 177.043 177.300 -0.699 0.000 1.189 26 P CA 1.283 63.874 63.100 -0.848 0.000 0.920 26 P CB -0.140 30.809 31.700 -1.252 0.000 0.782 27 F N 0.552 120.184 119.950 -0.531 0.000 2.471 27 F HA 0.265 4.792 4.527 -0.001 0.000 0.365 27 F C 1.025 176.898 175.800 0.122 0.000 1.095 27 F CA 0.176 58.108 58.000 -0.114 0.000 1.174 27 F CB -0.391 38.600 39.000 -0.014 0.000 1.105 27 F HN -0.175 nan 8.300 nan 0.000 0.535 28 L N 1.635 122.990 121.223 0.221 0.000 2.322 28 L HA 0.577 4.917 4.340 -0.001 0.000 0.252 28 L C 0.140 177.080 176.870 0.117 0.000 1.055 28 L CA -1.172 53.771 54.840 0.172 0.000 0.849 28 L CB 1.623 43.748 42.059 0.109 0.000 1.446 28 L HN 0.488 nan 8.230 nan 0.000 0.416 29 E N 0.508 120.754 120.200 0.078 0.000 3.132 29 E HA -0.241 4.108 4.350 -0.001 0.000 0.362 29 E C 0.586 177.218 176.600 0.052 0.000 1.473 29 E CA 1.813 58.243 56.400 0.051 0.000 1.471 29 E CB -1.311 28.413 29.700 0.041 0.000 1.727 29 E HN 0.977 nan 8.360 nan 0.000 0.509 30 G N 0.296 109.125 108.800 0.048 0.000 2.778 30 G HA2 0.368 4.327 3.960 -0.001 0.000 0.287 30 G HA3 0.368 4.327 3.960 -0.001 0.000 0.287 30 G C -0.404 174.531 174.900 0.058 0.000 0.747 30 G CA 0.646 45.773 45.100 0.045 0.000 1.961 30 G HN 0.494 nan 8.290 nan 0.000 0.539 31 C N 1.041 120.379 119.300 0.063 0.000 3.239 31 C HA 0.656 5.116 4.460 -0.001 0.000 0.329 31 C C 1.399 176.425 174.990 0.060 0.000 1.252 31 C CA 0.235 59.298 59.018 0.075 0.000 1.323 31 C CB 1.160 28.981 27.740 0.136 0.000 1.663 31 C HN 0.802 nan 8.230 nan 0.000 0.487 32 A N 0.989 123.835 122.820 0.044 0.000 1.897 32 A HA 0.037 4.356 4.320 -0.001 0.000 0.215 32 A C 1.322 178.937 177.584 0.052 0.000 1.181 32 A CA 1.694 53.755 52.037 0.041 0.000 0.620 32 A CB -0.782 18.236 19.000 0.030 0.000 0.821 32 A HN 1.713 nan 8.150 nan 0.000 0.443 33 C N -0.615 118.730 119.300 0.076 0.000 2.565 33 C HA 0.568 5.028 4.460 -0.001 0.000 0.451 33 C C 0.678 175.760 174.990 0.153 0.000 1.301 33 C CA -0.669 58.399 59.018 0.083 0.000 1.638 33 C CB -2.079 25.726 27.740 0.109 0.000 2.236 33 C HN 0.384 nan 8.230 nan 0.000 0.603 34 T N 2.737 117.337 114.554 0.077 0.000 2.918 34 T HA 0.256 4.606 4.350 -0.001 0.000 0.302 34 T C -0.958 173.624 174.700 -0.197 0.000 1.045 34 T CA -0.505 61.620 62.100 0.043 0.000 1.114 34 T CB 0.894 69.775 68.868 0.021 0.000 0.965 34 T HN 0.319 nan 8.240 nan 0.000 0.540 35 P HA -0.131 nan 4.420 nan 0.000 0.217 35 P C 1.089 177.997 177.300 -0.654 0.000 1.158 35 P CA 1.313 63.822 63.100 -0.985 0.000 0.887 35 P CB 0.084 31.177 31.700 -1.011 0.000 0.792 36 E N -1.404 118.580 120.200 -0.360 0.000 2.501 36 E HA -0.167 4.183 4.350 -0.001 0.000 0.203 36 E C 1.450 177.969 176.600 -0.135 0.000 1.072 36 E CA 0.515 56.789 56.400 -0.210 0.000 0.885 36 E CB 0.009 29.636 29.700 -0.123 0.000 0.813 36 E HN 0.138 nan 8.360 nan 0.000 0.556 37 R N -1.390 119.021 120.500 -0.147 0.000 2.513 37 R HA 0.204 4.544 4.340 -0.001 0.000 0.245 37 R C 1.764 178.030 176.300 -0.057 0.000 0.908 37 R CA -0.081 55.983 56.100 -0.059 0.000 1.023 37 R CB 0.139 30.425 30.300 -0.023 0.000 1.338 37 R HN 0.166 nan 8.270 nan 0.000 0.575 38 M N 0.415 119.907 119.600 -0.179 0.000 2.134 38 M HA 0.086 4.566 4.480 -0.001 0.000 0.262 38 M C 2.160 178.484 176.300 0.040 0.000 1.076 38 M CA 1.573 56.780 55.300 -0.155 0.000 1.143 38 M CB -0.659 31.734 32.600 -0.346 0.000 1.346 38 M HN 0.036 nan 8.290 nan 0.000 0.421 39 A N -0.450 122.314 122.820 -0.093 0.000 1.972 39 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 39 A C 2.035 179.660 177.584 0.067 0.000 1.169 39 A CA 1.365 53.414 52.037 0.021 0.000 0.635 39 A CB -0.687 18.254 19.000 -0.099 0.000 0.810 39 A HN 0.481 nan 8.150 nan 0.000 0.446 40 E N -0.187 120.052 120.200 0.066 0.000 2.333 40 E HA -0.090 4.259 4.350 -0.001 0.000 0.198 40 E C 1.713 178.493 176.600 0.301 0.000 1.007 40 E CA 0.907 57.403 56.400 0.160 0.000 0.845 40 E CB -0.102 29.659 29.700 0.103 0.000 0.766 40 E HN 0.556 nan 8.360 nan 0.000 0.507 41 A N -0.725 122.256 122.820 0.268 0.000 2.308 41 A HA 0.335 4.654 4.320 -0.001 0.000 0.217 41 A C 1.413 178.922 177.584 -0.125 0.000 1.216 41 A CA 0.856 53.103 52.037 0.350 0.000 0.864 41 A CB 0.276 19.577 19.000 0.502 0.000 0.902 41 A HN 0.244 nan 8.150 nan 0.000 0.499 42 G N -1.621 107.033 108.800 -0.244 0.000 2.131 42 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.201 42 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.201 42 G C -0.227 174.461 174.900 -0.353 0.000 1.000 42 G CA -0.170 44.597 45.100 -0.555 0.000 0.680 42 G HN 0.279 nan 8.290 nan 0.000 0.514 43 F N 0.221 120.131 119.950 -0.068 0.000 2.415 43 F HA 0.696 5.222 4.527 -0.001 0.000 0.348 43 F C 0.744 176.545 175.800 0.000 0.000 1.119 43 F CA -1.010 56.949 58.000 -0.069 0.000 1.069 43 F CB 1.428 40.343 39.000 -0.142 0.000 1.124 43 F HN 0.140 nan 8.300 nan 0.000 0.472 44 I N 2.736 123.351 120.570 0.076 0.000 2.566 44 I HA 0.313 4.483 4.170 -0.001 0.000 0.303 44 I C -0.739 175.218 176.117 -0.266 0.000 0.983 44 I CA -0.720 60.559 61.300 -0.035 0.000 1.235 44 I CB 1.150 39.154 38.000 0.007 0.000 1.386 44 I HN 0.597 nan 8.210 nan 0.000 0.494 45 H N 5.981 124.690 119.070 -0.602 0.000 2.594 45 H HA 0.427 4.983 4.556 -0.001 0.000 0.304 45 H C -1.034 174.127 175.328 -0.279 0.000 1.068 45 H CA -0.537 55.122 56.048 -0.649 0.000 1.308 45 H CB 0.579 29.711 29.762 -1.050 0.000 1.409 45 H HN 0.655 nan 8.280 nan 0.000 0.460 46 C N 6.999 126.015 119.300 -0.474 0.000 2.534 46 C HA 0.498 4.958 4.460 -0.001 0.000 0.309 46 C C -2.872 171.945 174.990 -0.289 0.000 1.072 46 C CA -2.011 56.857 59.018 -0.251 0.000 1.441 46 C CB -0.011 27.661 27.740 -0.114 0.000 1.906 46 C HN 0.599 nan 8.230 nan 0.000 0.429 47 P HA 0.656 nan 4.420 nan 0.000 0.282 47 P C -0.110 177.166 177.300 -0.040 0.000 1.259 47 P CA 0.403 63.425 63.100 -0.130 0.000 0.826 47 P CB 1.738 33.460 31.700 0.038 0.000 1.064 48 T N -2.590 111.956 114.554 -0.013 0.000 2.865 48 T HA 0.359 4.708 4.350 -0.001 0.000 0.294 48 T C 0.854 175.562 174.700 0.014 0.000 1.119 48 T CA -0.611 61.490 62.100 0.002 0.000 1.007 48 T CB 1.145 70.013 68.868 0.000 0.000 1.225 48 T HN 0.151 nan 8.240 nan 0.000 0.515 49 E N 0.687 120.895 120.200 0.012 0.000 2.110 49 E HA -0.078 4.271 4.350 -0.001 0.000 0.193 49 E C 1.863 178.471 176.600 0.014 0.000 0.988 49 E CA 1.048 57.456 56.400 0.013 0.000 0.804 49 E CB -0.154 29.551 29.700 0.009 0.000 0.745 49 E HN 0.491 nan 8.360 nan 0.000 0.458 50 N N 0.300 119.008 118.700 0.013 0.000 2.250 50 N HA -0.050 4.689 4.740 -0.001 0.000 0.181 50 N C -0.063 175.461 175.510 0.023 0.000 1.017 50 N CA 0.759 53.818 53.050 0.015 0.000 0.866 50 N CB 0.363 38.858 38.487 0.012 0.000 0.985 50 N HN 0.101 nan 8.380 nan 0.000 0.429 51 E N 0.251 120.467 120.200 0.027 0.000 2.795 51 E HA 0.226 4.576 4.350 -0.001 0.000 0.226 51 E C -1.982 174.646 176.600 0.046 0.000 1.088 51 E CA -1.530 54.897 56.400 0.044 0.000 0.812 51 E CB 1.872 31.599 29.700 0.044 0.000 1.328 51 E HN 0.153 nan 8.360 nan 0.000 0.410 52 P HA -0.083 nan 4.420 nan 0.000 0.225 52 P C 0.668 178.068 177.300 0.166 0.000 1.156 52 P CA 0.819 63.972 63.100 0.088 0.000 0.787 52 P CB 0.293 32.035 31.700 0.070 0.000 0.802 53 D N -0.857 119.664 120.400 0.203 0.000 2.336 53 D HA 0.014 4.654 4.640 -0.001 0.000 0.228 53 D C 0.338 176.861 176.300 0.373 0.000 1.120 53 D CA -0.406 53.837 54.000 0.406 0.000 0.839 53 D CB -0.795 40.236 40.800 0.385 0.000 0.932 53 D HN 0.085 nan 8.370 nan 0.000 0.509 54 L N 1.138 122.443 121.223 0.135 0.000 2.361 54 L HA 0.506 4.846 4.340 -0.001 0.000 0.278 54 L C -0.254 176.557 176.870 -0.099 0.000 1.113 54 L CA -0.168 54.716 54.840 0.073 0.000 0.849 54 L CB 0.535 42.606 42.059 0.019 0.000 1.155 54 L HN 0.133 nan 8.230 nan 0.000 0.452 55 A N 5.215 128.031 122.820 -0.007 0.000 2.344 55 A HA 0.777 5.096 4.320 -0.001 0.000 0.307 55 A C -1.004 176.637 177.584 0.095 0.000 1.151 55 A CA -0.585 51.401 52.037 -0.086 0.000 0.842 55 A CB 1.292 20.164 19.000 -0.213 0.000 1.350 55 A HN 0.730 nan 8.150 nan 0.000 0.459 56 Q N -0.357 119.513 119.800 0.117 0.000 2.315 56 Q HA 0.428 4.767 4.340 -0.001 0.000 0.273 56 Q C -1.197 174.768 176.000 -0.058 0.000 1.053 56 Q CA -0.628 55.231 55.803 0.094 0.000 0.817 56 Q CB 2.075 30.846 28.738 0.054 0.000 1.326 56 Q HN 1.010 nan 8.270 nan 0.000 0.423 57 C N 4.744 123.844 119.300 -0.332 0.000 2.634 57 C HA 0.158 4.617 4.460 -0.001 0.000 0.418 57 C C 1.630 176.325 174.990 -0.491 0.000 1.373 57 C CA -0.174 58.434 59.018 -0.683 0.000 1.756 57 C CB -1.065 26.238 27.740 -0.728 0.000 2.589 57 C HN 0.926 nan 8.230 nan 0.000 0.602 58 F N 4.008 123.629 119.950 -0.549 0.000 2.661 58 F HA 0.170 4.696 4.527 -0.001 0.000 0.298 58 F C 1.229 176.550 175.800 -0.799 0.000 1.137 58 F CA 0.487 58.153 58.000 -0.557 0.000 1.454 58 F CB -0.685 38.058 39.000 -0.428 0.000 1.103 58 F HN 0.574 nan 8.300 nan 0.000 0.577 59 F N 1.039 120.018 119.950 -1.618 0.000 2.399 59 F HA 0.068 4.595 4.527 -0.001 0.000 0.282 59 F C 2.265 177.526 175.800 -0.898 0.000 1.027 59 F CA 0.906 58.096 58.000 -1.349 0.000 1.333 59 F CB -0.306 37.974 39.000 -1.200 0.000 1.132 59 F HN 0.155 nan 8.300 nan 0.000 0.590 60 C N -1.831 117.182 119.300 -0.477 0.000 3.038 60 C HA 0.363 4.823 4.460 -0.001 0.000 0.279 60 C C 1.089 176.073 174.990 -0.010 0.000 1.276 60 C CA -0.642 58.282 59.018 -0.158 0.000 1.697 60 C CB -1.792 25.984 27.740 0.061 0.000 2.032 60 C HN 0.546 nan 8.230 nan 0.000 0.636 61 F N -0.598 119.273 119.950 -0.131 0.000 2.825 61 F HA -0.182 4.345 4.527 -0.001 0.000 0.358 61 F C 0.873 176.643 175.800 -0.050 0.000 0.639 61 F CA 1.253 59.199 58.000 -0.091 0.000 1.153 61 F CB -1.900 37.055 39.000 -0.075 0.000 1.610 61 F HN 0.309 nan 8.300 nan 0.000 0.305 62 K N 2.361 122.808 120.400 0.077 0.000 2.484 62 K HA 0.200 4.520 4.320 -0.001 0.000 0.280 62 K C 0.056 176.707 176.600 0.086 0.000 1.013 62 K CA 0.562 56.898 56.287 0.081 0.000 1.029 62 K CB 0.340 32.884 32.500 0.073 0.000 0.902 62 K HN 0.307 nan 8.250 nan 0.000 0.481 63 E N 4.168 124.421 120.200 0.089 0.000 2.158 63 E HA 0.335 4.685 4.350 -0.001 0.000 0.271 63 E C -0.659 175.980 176.600 0.066 0.000 0.911 63 E CA -0.578 55.880 56.400 0.096 0.000 0.767 63 E CB 1.244 30.987 29.700 0.072 0.000 1.120 63 E HN 0.356 nan 8.360 nan 0.000 0.405 64 L N 2.757 124.058 121.223 0.130 0.000 2.341 64 L HA 0.523 4.863 4.340 -0.001 0.000 0.267 64 L C 0.031 176.979 176.870 0.130 0.000 1.009 64 L CA -0.832 54.026 54.840 0.030 0.000 0.819 64 L CB 1.737 43.811 42.059 0.025 0.000 1.323 64 L HN 0.621 nan 8.230 nan 0.000 0.425 65 E N 0.485 120.587 120.200 -0.164 0.000 2.416 65 E HA 0.560 4.909 4.350 -0.001 0.000 0.273 65 E C -0.397 175.932 176.600 -0.451 0.000 0.935 65 E CA -0.949 55.371 56.400 -0.134 0.000 0.784 65 E CB 2.371 32.044 29.700 -0.045 0.000 1.301 65 E HN 0.673 nan 8.360 nan 0.000 0.454 66 G N 0.963 109.611 108.800 -0.253 0.000 2.694 66 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.247 66 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.247 66 G C -1.389 173.247 174.900 -0.440 0.000 0.989 66 G CA -0.199 44.751 45.100 -0.251 0.000 1.252 66 G HN 0.389 nan 8.290 nan 0.000 0.483 67 W N 0.949 122.293 121.300 0.074 0.000 2.538 67 W HA 0.657 5.316 4.660 -0.001 0.000 0.322 67 W C 0.372 176.879 176.519 -0.020 0.000 1.028 67 W CA -0.833 56.560 57.345 0.079 0.000 1.228 67 W CB 1.742 31.358 29.460 0.262 0.000 1.356 67 W HN 0.465 nan 8.180 nan 0.000 0.452 68 E N 3.463 123.684 120.200 0.034 0.000 2.336 68 E HA 0.271 4.620 4.350 -0.001 0.000 0.267 68 E C -1.668 174.611 176.600 -0.534 0.000 0.906 68 E CA -1.976 54.227 56.400 -0.328 0.000 0.781 68 E CB 2.643 32.260 29.700 -0.139 0.000 1.261 68 E HN 0.068 nan 8.360 nan 0.000 0.436 69 P HA -0.134 nan 4.420 nan 0.000 0.229 69 P C -0.301 176.880 177.300 -0.199 0.000 1.150 69 P CA 1.200 63.935 63.100 -0.608 0.000 0.765 69 P CB 0.055 31.524 31.700 -0.386 0.000 0.783 70 D N -1.963 118.358 120.400 -0.131 0.000 2.696 70 D HA 0.139 4.779 4.640 -0.001 0.000 0.269 70 D C -0.536 175.766 176.300 0.003 0.000 1.319 70 D CA -0.546 53.430 54.000 -0.040 0.000 0.826 70 D CB -0.488 40.295 40.800 -0.028 0.000 1.086 70 D HN -0.135 nan 8.370 nan 0.000 0.481 71 D N 0.809 121.231 120.400 0.037 0.000 2.232 71 D HA 0.194 4.834 4.640 -0.001 0.000 0.242 71 D C -0.668 175.720 176.300 0.146 0.000 1.093 71 D CA -0.340 53.726 54.000 0.109 0.000 0.845 71 D CB 1.454 42.366 40.800 0.186 0.000 1.124 71 D HN 0.046 nan 8.370 nan 0.000 0.467 72 D N 2.797 123.275 120.400 0.129 0.000 2.325 72 D HA 0.145 4.785 4.640 -0.001 0.000 0.251 72 D C -1.706 174.705 176.300 0.186 0.000 1.196 72 D CA -1.773 52.305 54.000 0.131 0.000 0.866 72 D CB 1.468 42.332 40.800 0.107 0.000 1.101 72 D HN -0.015 nan 8.370 nan 0.000 0.476 73 P HA -0.144 nan 4.420 nan 0.000 0.215 73 P C 1.512 179.008 177.300 0.326 0.000 1.157 73 P CA 0.615 63.825 63.100 0.183 0.000 0.868 73 P CB 0.212 31.964 31.700 0.088 0.000 0.788 74 I N -0.141 120.601 120.570 0.287 0.000 2.286 74 I HA -0.199 3.971 4.170 -0.001 0.000 0.248 74 I C 2.317 178.598 176.117 0.273 0.000 1.115 74 I CA 1.600 63.082 61.300 0.303 0.000 1.392 74 I CB -1.367 36.760 38.000 0.210 0.000 1.065 74 I HN 0.151 nan 8.210 nan 0.000 0.418 75 E N 0.856 121.183 120.200 0.212 0.000 2.106 75 E HA -0.201 4.148 4.350 -0.001 0.000 0.192 75 E C 1.830 178.559 176.600 0.215 0.000 0.984 75 E CA 0.835 57.342 56.400 0.178 0.000 0.806 75 E CB 0.195 29.971 29.700 0.127 0.000 0.750 75 E HN 0.385 nan 8.360 nan 0.000 0.458 76 E N -0.476 119.877 120.200 0.254 0.000 2.338 76 E HA -0.164 4.186 4.350 -0.001 0.000 0.197 76 E C 1.675 178.493 176.600 0.364 0.000 1.007 76 E CA 0.667 57.230 56.400 0.272 0.000 0.849 76 E CB -0.128 29.747 29.700 0.292 0.000 0.774 76 E HN 0.496 nan 8.360 nan 0.000 0.506 77 H N 0.813 120.091 119.070 0.346 0.000 2.317 77 H HA 0.041 4.596 4.556 -0.001 0.000 0.304 77 H C 1.978 177.446 175.328 0.232 0.000 1.067 77 H CA 1.157 57.413 56.048 0.346 0.000 1.352 77 H CB 0.412 30.369 29.762 0.325 0.000 1.398 77 H HN -0.058 nan 8.280 nan 0.000 0.510 78 K N 0.645 121.251 120.400 0.343 0.000 2.152 78 K HA -0.142 4.177 4.320 -0.001 0.000 0.206 78 K C 2.003 178.708 176.600 0.175 0.000 1.048 78 K CA 0.979 57.391 56.287 0.209 0.000 0.933 78 K CB 0.081 32.668 32.500 0.144 0.000 0.721 78 K HN 0.254 nan 8.250 nan 0.000 0.447 79 K N 0.419 120.931 120.400 0.186 0.000 1.968 79 K HA -0.157 4.163 4.320 -0.001 0.000 0.222 79 K C 2.121 178.770 176.600 0.081 0.000 1.043 79 K CA 1.586 57.941 56.287 0.113 0.000 0.991 79 K CB -0.301 32.284 32.500 0.142 0.000 0.744 79 K HN 0.351 nan 8.250 nan 0.000 0.445 80 H N -0.991 118.130 119.070 0.086 0.000 2.395 80 H HA -0.010 4.545 4.556 -0.001 0.000 0.299 80 H C 0.768 176.155 175.328 0.098 0.000 1.070 80 H CA 0.886 56.977 56.048 0.073 0.000 1.356 80 H CB 0.326 30.125 29.762 0.061 0.000 1.401 80 H HN 0.064 nan 8.280 nan 0.000 0.524 81 S N 0.823 116.685 115.700 0.270 0.000 2.130 81 S HA 0.115 4.585 4.470 -0.001 0.000 0.165 81 S C 1.086 175.821 174.600 0.225 0.000 1.677 81 S CA -0.371 57.966 58.200 0.228 0.000 1.227 81 S CB 0.135 63.477 63.200 0.235 0.000 1.115 81 S HN 0.387 nan 8.310 nan 0.000 0.452 82 S N 1.743 117.535 115.700 0.154 0.000 2.442 82 S HA -0.011 4.459 4.470 -0.001 0.000 0.236 82 S C 1.784 176.441 174.600 0.094 0.000 1.007 82 S CA 0.989 59.258 58.200 0.116 0.000 0.965 82 S CB -0.540 62.708 63.200 0.080 0.000 0.773 82 S HN 0.704 nan 8.310 nan 0.000 0.504 83 G N 0.263 109.123 108.800 0.100 0.000 2.920 83 G HA2 0.086 4.046 3.960 -0.001 0.000 0.208 83 G HA3 0.086 4.046 3.960 -0.001 0.000 0.208 83 G C 0.418 175.380 174.900 0.102 0.000 1.159 83 G CA 0.082 45.234 45.100 0.087 0.000 0.784 83 G HN 0.615 nan 8.290 nan 0.000 0.535 84 C N 1.141 120.511 119.300 0.117 0.000 2.593 84 C HA 0.610 5.070 4.460 -0.001 0.000 0.409 84 C C 1.906 176.941 174.990 0.075 0.000 1.304 84 C CA -0.062 59.038 59.018 0.137 0.000 2.007 84 C CB 0.543 28.371 27.740 0.146 0.000 2.614 84 C HN 0.425 nan 8.230 nan 0.000 0.585 85 A N 4.309 127.214 122.820 0.140 0.000 2.238 85 A HA 0.090 4.409 4.320 -0.001 0.000 0.208 85 A C 1.484 178.896 177.584 -0.286 0.000 1.177 85 A CA 0.295 52.330 52.037 -0.004 0.000 0.804 85 A CB -0.515 18.591 19.000 0.177 0.000 0.823 85 A HN 1.025 nan 8.150 nan 0.000 0.482 86 F N 0.030 119.651 119.950 -0.549 0.000 2.234 86 F HA -0.077 4.450 4.527 -0.001 0.000 0.299 86 F C 1.196 176.838 175.800 -0.263 0.000 1.087 86 F CA 1.205 58.906 58.000 -0.498 0.000 1.340 86 F CB 0.115 38.798 39.000 -0.528 0.000 1.031 86 F HN 0.165 nan 8.300 nan 0.000 0.500 87 L N -0.396 120.724 121.223 -0.173 0.000 2.599 87 L HA 0.074 4.414 4.340 -0.001 0.000 0.230 87 L C 1.973 178.740 176.870 -0.172 0.000 1.141 87 L CA 0.775 55.518 54.840 -0.162 0.000 0.877 87 L CB -0.982 41.017 42.059 -0.100 0.000 1.009 87 L HN 0.020 nan 8.230 nan 0.000 0.447 88 S N -1.207 114.373 115.700 -0.200 0.000 2.492 88 S HA 0.099 4.568 4.470 -0.001 0.000 0.218 88 S C 0.767 175.241 174.600 -0.209 0.000 1.016 88 S CA -0.078 58.025 58.200 -0.162 0.000 0.916 88 S CB 0.231 63.358 63.200 -0.122 0.000 0.791 88 S HN 0.238 nan 8.310 nan 0.000 0.513 89 V N 1.759 121.482 119.914 -0.318 0.000 2.446 89 V HA 0.348 4.468 4.120 -0.001 0.000 0.276 89 V C 0.653 176.572 176.094 -0.292 0.000 1.030 89 V CA -0.281 61.806 62.300 -0.355 0.000 1.033 89 V CB 0.648 32.130 31.823 -0.568 0.000 0.993 89 V HN 0.119 nan 8.190 nan 0.000 0.477 90 K N 3.244 123.518 120.400 -0.209 0.000 2.228 90 K HA 0.041 4.360 4.320 -0.001 0.000 0.202 90 K C 0.829 177.338 176.600 -0.151 0.000 1.051 90 K CA 0.929 57.125 56.287 -0.153 0.000 0.960 90 K CB 0.117 32.551 32.500 -0.109 0.000 0.743 90 K HN 0.886 nan 8.250 nan 0.000 0.458 91 K N 1.128 121.416 120.400 -0.185 0.000 2.130 91 K HA 0.188 4.507 4.320 -0.001 0.000 0.268 91 K C -0.330 176.152 176.600 -0.197 0.000 0.983 91 K CA -0.866 55.325 56.287 -0.160 0.000 0.893 91 K CB 1.432 33.845 32.500 -0.144 0.000 1.066 91 K HN -0.306 nan 8.250 nan 0.000 0.450 92 Q N 1.287 121.027 119.800 -0.100 0.000 2.421 92 Q HA 0.023 4.363 4.340 -0.001 0.000 0.255 92 Q C -0.093 175.901 176.000 -0.010 0.000 1.013 92 Q CA 0.316 56.109 55.803 -0.017 0.000 0.895 92 Q CB 0.371 29.139 28.738 0.049 0.000 1.271 92 Q HN 0.700 nan 8.270 nan 0.000 0.460 93 F N 1.173 121.142 119.950 0.032 0.000 2.333 93 F HA -0.124 4.402 4.527 -0.001 0.000 0.300 93 F C 1.538 177.376 175.800 0.064 0.000 1.083 93 F CA 1.273 59.330 58.000 0.095 0.000 1.395 93 F CB 0.149 39.290 39.000 0.235 0.000 1.056 93 F HN 0.725 nan 8.300 nan 0.000 0.529 94 E N -0.122 120.190 120.200 0.187 0.000 2.171 94 E HA -0.241 4.108 4.350 -0.001 0.000 0.197 94 E C 1.095 177.710 176.600 0.025 0.000 0.997 94 E CA 1.456 57.908 56.400 0.088 0.000 0.810 94 E CB -0.258 29.478 29.700 0.061 0.000 0.738 94 E HN 0.490 nan 8.360 nan 0.000 0.467 95 E N 0.272 120.469 120.200 -0.005 0.000 2.496 95 E HA 0.161 4.510 4.350 -0.001 0.000 0.200 95 E C -0.485 176.075 176.600 -0.067 0.000 1.016 95 E CA -0.258 56.118 56.400 -0.040 0.000 0.962 95 E CB 0.410 30.083 29.700 -0.045 0.000 1.071 95 E HN 0.116 nan 8.360 nan 0.000 0.457 96 L N 1.633 122.816 121.223 -0.066 0.000 2.397 96 L HA 0.168 4.507 4.340 -0.001 0.000 0.271 96 L C 0.991 177.833 176.870 -0.046 0.000 1.148 96 L CA -0.403 54.395 54.840 -0.070 0.000 0.825 96 L CB 0.716 42.755 42.059 -0.034 0.000 1.117 96 L HN 0.149 nan 8.230 nan 0.000 0.456 97 T N -0.316 114.215 114.554 -0.038 0.000 2.860 97 T HA 0.101 4.450 4.350 -0.001 0.000 0.299 97 T C 0.949 175.653 174.700 0.006 0.000 1.045 97 T CA -0.683 61.402 62.100 -0.025 0.000 1.071 97 T CB 1.072 69.926 68.868 -0.024 0.000 0.985 97 T HN 0.506 nan 8.240 nan 0.000 0.537 98 L N 2.611 123.833 121.223 -0.001 0.000 2.079 98 L HA 0.153 4.492 4.340 -0.001 0.000 0.210 98 L C 2.511 179.427 176.870 0.075 0.000 1.081 98 L CA 2.444 57.304 54.840 0.035 0.000 0.752 98 L CB -1.285 40.776 42.059 0.004 0.000 0.896 98 L HN 0.987 nan 8.230 nan 0.000 0.433 99 G N -1.041 107.779 108.800 0.032 0.000 2.480 99 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.216 99 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.216 99 G C 1.424 176.333 174.900 0.015 0.000 1.200 99 G CA 0.916 46.027 45.100 0.018 0.000 0.782 99 G HN 0.511 nan 8.290 nan 0.000 0.554 100 E N -0.432 119.774 120.200 0.010 0.000 2.070 100 E HA -0.167 4.183 4.350 -0.001 0.000 0.197 100 E C 2.070 178.684 176.600 0.022 0.000 1.004 100 E CA 1.211 57.608 56.400 -0.005 0.000 0.805 100 E CB -0.291 29.388 29.700 -0.035 0.000 0.744 100 E HN 0.488 nan 8.360 nan 0.000 0.451 101 F N 1.107 121.005 119.950 -0.087 0.000 2.171 101 F HA -0.144 4.382 4.527 -0.001 0.000 0.300 101 F C 1.747 177.491 175.800 -0.094 0.000 1.090 101 F CA 1.149 59.087 58.000 -0.103 0.000 1.293 101 F CB -0.058 38.807 39.000 -0.225 0.000 1.013 101 F HN -0.073 nan 8.300 nan 0.000 0.486 102 L N 0.238 121.304 121.223 -0.262 0.000 2.056 102 L HA -0.201 4.139 4.340 -0.001 0.000 0.207 102 L C 2.502 179.242 176.870 -0.216 0.000 1.078 102 L CA 1.497 56.144 54.840 -0.322 0.000 0.749 102 L CB -0.723 41.289 42.059 -0.077 0.000 0.901 102 L HN 0.068 nan 8.230 nan 0.000 0.433 103 K N 0.149 120.487 120.400 -0.103 0.000 2.074 103 K HA -0.206 4.114 4.320 -0.001 0.000 0.209 103 K C 2.018 178.616 176.600 -0.002 0.000 1.048 103 K CA 1.401 57.664 56.287 -0.039 0.000 0.926 103 K CB -0.187 32.303 32.500 -0.015 0.000 0.713 103 K HN 0.247 nan 8.250 nan 0.000 0.444 104 L N -0.109 121.115 121.223 0.002 0.000 2.209 104 L HA -0.098 4.242 4.340 -0.001 0.000 0.207 104 L C 2.047 179.052 176.870 0.224 0.000 1.094 104 L CA 0.752 55.735 54.840 0.238 0.000 0.790 104 L CB -0.169 42.108 42.059 0.362 0.000 0.932 104 L HN 0.136 nan 8.230 nan 0.000 0.447 105 D N 0.118 120.425 120.400 -0.154 0.000 2.149 105 D HA -0.196 4.444 4.640 -0.001 0.000 0.201 105 D C 2.331 178.609 176.300 -0.035 0.000 0.972 105 D CA 0.811 54.724 54.000 -0.145 0.000 0.835 105 D CB 0.089 40.520 40.800 -0.615 0.000 0.966 105 D HN -0.030 nan 8.370 nan 0.000 0.476 106 R N 0.435 120.899 120.500 -0.060 0.000 2.112 106 R HA -0.225 4.115 4.340 -0.001 0.000 0.242 106 R C 1.891 178.190 176.300 -0.002 0.000 1.137 106 R CA 1.765 57.858 56.100 -0.011 0.000 0.944 106 R CB -0.353 29.941 30.300 -0.011 0.000 0.857 106 R HN 0.135 nan 8.270 nan 0.000 0.435 107 E N 0.244 120.451 120.200 0.012 0.000 2.077 107 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 107 E C 2.054 178.543 176.600 -0.185 0.000 0.989 107 E CA 1.127 57.523 56.400 -0.006 0.000 0.800 107 E CB -0.246 29.541 29.700 0.145 0.000 0.746 107 E HN 0.206 nan 8.360 nan 0.000 0.452 108 R N -0.268 120.018 120.500 -0.356 0.000 2.120 108 R HA -0.118 4.221 4.340 -0.001 0.000 0.234 108 R C 1.987 178.248 176.300 -0.065 0.000 1.123 108 R CA 1.229 57.016 56.100 -0.520 0.000 0.975 108 R CB -0.199 29.846 30.300 -0.424 0.000 0.866 108 R HN 0.211 nan 8.270 nan 0.000 0.446 109 A N 1.413 124.235 122.820 0.004 0.000 1.841 109 A HA -0.152 4.167 4.320 -0.001 0.000 0.214 109 A C 1.950 179.542 177.584 0.013 0.000 1.195 109 A CA 1.438 53.505 52.037 0.050 0.000 0.611 109 A CB -0.352 18.683 19.000 0.058 0.000 0.835 109 A HN 0.285 nan 8.150 nan 0.000 0.443 110 K N -0.203 120.195 120.400 -0.003 0.000 2.286 110 K HA -0.165 4.154 4.320 -0.001 0.000 0.203 110 K C 1.496 178.092 176.600 -0.006 0.000 1.045 110 K CA 1.428 57.712 56.287 -0.006 0.000 0.935 110 K CB -0.266 32.234 32.500 -0.000 0.000 0.737 110 K HN 0.419 nan 8.250 nan 0.000 0.460 111 N N 1.104 119.810 118.700 0.010 0.000 2.207 111 N HA -0.115 4.624 4.740 -0.001 0.000 0.182 111 N C 1.543 177.064 175.510 0.018 0.000 1.020 111 N CA 0.999 54.098 53.050 0.082 0.000 0.858 111 N CB -0.104 38.446 38.487 0.105 0.000 0.991 111 N HN 0.123 nan 8.380 nan 0.000 0.427 112 K N 0.955 121.300 120.400 -0.091 0.000 2.032 112 K HA -0.060 4.259 4.320 -0.001 0.000 0.209 112 K C 1.681 178.106 176.600 -0.293 0.000 1.048 112 K CA 1.065 57.038 56.287 -0.524 0.000 0.927 112 K CB -0.079 32.214 32.500 -0.345 0.000 0.712 112 K HN 0.008 nan 8.250 nan 0.000 0.441 113 I N 1.098 121.584 120.570 -0.140 0.000 2.127 113 I HA -0.268 3.901 4.170 -0.001 0.000 0.241 113 I C 2.502 178.569 176.117 -0.083 0.000 1.075 113 I CA 1.734 62.978 61.300 -0.093 0.000 1.334 113 I CB -1.718 36.253 38.000 -0.048 0.000 1.040 113 I HN 0.283 nan 8.210 nan 0.000 0.405 114 A N 1.228 124.011 122.820 -0.061 0.000 1.851 114 A HA -0.284 4.036 4.320 -0.001 0.000 0.216 114 A C 2.392 179.945 177.584 -0.052 0.000 1.195 114 A CA 2.437 54.453 52.037 -0.035 0.000 0.622 114 A CB -0.708 18.292 19.000 -0.000 0.000 0.831 114 A HN 0.321 nan 8.150 nan 0.000 0.444 115 K N 0.423 120.772 120.400 -0.085 0.000 2.044 115 K HA -0.159 4.161 4.320 -0.001 0.000 0.210 115 K C 1.296 177.827 176.600 -0.115 0.000 1.049 115 K CA 2.062 58.291 56.287 -0.097 0.000 0.927 115 K CB -0.303 32.087 32.500 -0.183 0.000 0.713 115 K HN 0.616 nan 8.250 nan 0.000 0.443 116 E N -0.689 119.413 120.200 -0.162 0.000 2.335 116 E HA 0.046 4.396 4.350 -0.001 0.000 0.191 116 E C 0.093 176.644 176.600 -0.081 0.000 1.077 116 E CA 0.228 56.550 56.400 -0.129 0.000 1.010 116 E CB 0.479 30.080 29.700 -0.165 0.000 1.141 116 E HN 0.356 nan 8.360 nan 0.000 0.452 117 T N -1.036 113.481 114.554 -0.061 0.000 3.313 117 T HA -0.046 4.303 4.350 -0.001 0.000 0.266 117 T C 1.431 176.115 174.700 -0.026 0.000 0.987 117 T CA -0.208 61.869 62.100 -0.039 0.000 1.086 117 T CB -0.205 68.642 68.868 -0.034 0.000 1.159 117 T HN 0.023 nan 8.240 nan 0.000 0.450 118 N N 2.240 120.927 118.700 -0.022 0.000 2.217 118 N HA -0.165 4.575 4.740 -0.001 0.000 0.195 118 N C 0.565 176.072 175.510 -0.006 0.000 0.950 118 N CA 1.715 54.760 53.050 -0.009 0.000 0.910 118 N CB -0.820 37.665 38.487 -0.003 0.000 1.073 118 N HN 0.486 nan 8.380 nan 0.000 0.663 119 N N 0.000 118.693 118.700 -0.012 0.000 1.763 119 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 119 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 119 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 119 N HN 0.000 nan 8.380 nan 0.000 0.667