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 2gsc_1_D DATA FIRST_RESID 9 DATA SEQUENCE RPHERLDAWR DSMELVEMIY RLTEVFPDQE RYGLTAQLRR AAVSIPSNIA DATA SEQUENCE EGAARRSTPD YSRFLSIARG SLSELDTQVQ IAARLGYSRS EDDQSVRRQV DATA SEQUENCE DLVFAKLTAL MNALR 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.123 176.300 -0.295 0.000 0.893 9 R CA 0.000 55.810 56.100 -0.484 0.000 0.921 9 R CB 0.000 30.069 30.300 -0.384 0.000 0.687 10 P HA 0.157 nan 4.420 nan 0.000 0.223 10 P C 0.822 177.965 177.300 -0.262 0.000 1.097 10 P CA 0.605 63.580 63.100 -0.207 0.000 0.977 10 P CB -0.085 31.550 31.700 -0.108 0.000 0.935 11 H N 1.317 120.211 119.070 -0.293 0.000 2.489 11 H HA 0.005 4.560 4.556 -0.000 0.000 0.295 11 H C 0.794 175.791 175.328 -0.552 0.000 1.082 11 H CA 1.103 56.939 56.048 -0.354 0.000 1.295 11 H CB -0.592 28.930 29.762 -0.399 0.000 1.380 11 H HN 0.258 nan 8.280 nan 0.000 0.548 12 E N 0.877 120.383 120.200 -1.157 0.000 2.478 12 E HA -0.034 4.316 4.350 -0.000 0.000 0.198 12 E C 1.622 178.032 176.600 -0.317 0.000 1.046 12 E CA 0.095 55.837 56.400 -1.096 0.000 0.870 12 E CB 0.102 29.153 29.700 -1.082 0.000 0.818 12 E HN 0.575 nan 8.360 nan 0.000 0.527 13 R N 0.087 120.462 120.500 -0.207 0.000 2.312 13 R HA 0.183 4.523 4.340 -0.000 0.000 0.205 13 R C 0.327 176.646 176.300 0.032 0.000 0.904 13 R CA -0.104 55.965 56.100 -0.053 0.000 1.052 13 R CB 0.346 30.607 30.300 -0.065 0.000 1.014 13 R HN 0.019 nan 8.270 nan 0.000 0.503 14 L N 1.609 122.874 121.223 0.068 0.000 2.367 14 L HA 0.049 4.388 4.340 -0.000 0.000 0.275 14 L C 0.631 177.623 176.870 0.203 0.000 1.129 14 L CA -0.339 54.586 54.840 0.141 0.000 0.839 14 L CB 0.752 42.921 42.059 0.184 0.000 1.133 14 L HN -0.003 nan 8.230 nan 0.000 0.453 15 D N 2.287 122.772 120.400 0.142 0.000 2.117 15 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 15 D C 2.019 178.401 176.300 0.137 0.000 0.987 15 D CA 1.572 55.647 54.000 0.125 0.000 0.829 15 D CB 0.108 40.955 40.800 0.078 0.000 0.961 15 D HN 0.716 nan 8.370 nan 0.000 0.460 16 A N -0.012 122.892 122.820 0.140 0.000 1.940 16 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 16 A C 2.142 179.829 177.584 0.172 0.000 1.176 16 A CA 1.418 53.531 52.037 0.126 0.000 0.631 16 A CB -1.125 17.941 19.000 0.109 0.000 0.814 16 A HN 0.442 nan 8.150 nan 0.000 0.446 17 W N 0.272 121.611 121.300 0.066 0.000 2.409 17 W HA -0.064 4.596 4.660 -0.000 0.000 0.299 17 W C 2.328 178.882 176.519 0.060 0.000 1.203 17 W CA 1.535 58.928 57.345 0.080 0.000 1.298 17 W CB -0.073 29.462 29.460 0.126 0.000 1.127 17 W HN 0.207 nan 8.180 nan 0.000 0.528 18 R N 0.176 120.851 120.500 0.292 0.000 2.081 18 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 18 R C 1.695 177.930 176.300 -0.108 0.000 1.131 18 R CA 1.964 58.103 56.100 0.065 0.000 0.960 18 R CB -0.503 29.922 30.300 0.207 0.000 0.856 18 R HN 0.130 nan 8.270 nan 0.000 0.436 19 D N -0.490 119.889 120.400 -0.034 0.000 2.194 19 D HA -0.032 4.607 4.640 -0.000 0.000 0.204 19 D C 1.830 178.079 176.300 -0.086 0.000 0.964 19 D CA 0.924 54.899 54.000 -0.041 0.000 0.846 19 D CB -0.090 40.715 40.800 0.008 0.000 0.962 19 D HN 0.014 nan 8.370 nan 0.000 0.490 20 S N 0.430 116.057 115.700 -0.122 0.000 2.359 20 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 20 S C 1.935 176.387 174.600 -0.247 0.000 1.035 20 S CA 0.845 58.952 58.200 -0.156 0.000 1.018 20 S CB -0.062 63.045 63.200 -0.154 0.000 0.876 20 S HN 0.217 nan 8.310 nan 0.000 0.448 21 M N 1.095 120.419 119.600 -0.461 0.000 2.213 21 M HA -0.060 4.420 4.480 -0.000 0.000 0.263 21 M C 2.171 178.319 176.300 -0.254 0.000 1.062 21 M CA 1.259 56.271 55.300 -0.479 0.000 1.105 21 M CB -1.117 30.983 32.600 -0.834 0.000 1.385 21 M HN 0.433 nan 8.290 nan 0.000 0.417 22 E N 0.158 120.243 120.200 -0.191 0.000 2.112 22 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 22 E C 2.022 178.582 176.600 -0.067 0.000 0.979 22 E CA 0.567 56.903 56.400 -0.105 0.000 0.814 22 E CB 0.058 29.714 29.700 -0.073 0.000 0.762 22 E HN 0.286 nan 8.360 nan 0.000 0.460 23 L N 0.633 121.816 121.223 -0.065 0.000 2.017 23 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 23 L C 2.221 179.084 176.870 -0.012 0.000 1.073 23 L CA 1.466 56.288 54.840 -0.031 0.000 0.745 23 L CB -0.515 41.531 42.059 -0.023 0.000 0.894 23 L HN 0.019 nan 8.230 nan 0.000 0.432 24 V N -0.191 119.709 119.914 -0.022 0.000 2.407 24 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 24 V C 2.611 178.774 176.094 0.115 0.000 1.055 24 V CA 2.054 64.385 62.300 0.053 0.000 1.049 24 V CB -0.771 31.069 31.823 0.027 0.000 0.662 24 V HN 0.592 nan 8.190 nan 0.000 0.455 25 E N -0.382 119.822 120.200 0.007 0.000 2.077 25 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 25 E C 2.288 178.910 176.600 0.036 0.000 0.989 25 E CA 1.448 57.847 56.400 -0.001 0.000 0.800 25 E CB -0.124 29.542 29.700 -0.057 0.000 0.746 25 E HN 0.532 nan 8.360 nan 0.000 0.452 26 M N 0.366 119.973 119.600 0.013 0.000 2.108 26 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 26 M C 2.077 178.379 176.300 0.002 0.000 1.066 26 M CA 1.152 56.456 55.300 0.006 0.000 1.107 26 M CB -0.041 32.558 32.600 -0.001 0.000 1.356 26 M HN 0.212 nan 8.290 nan 0.000 0.406 27 I N -1.194 119.385 120.570 0.015 0.000 2.286 27 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 27 I C 2.159 178.207 176.117 -0.114 0.000 1.104 27 I CA 1.674 62.943 61.300 -0.052 0.000 1.397 27 I CB -1.360 36.609 38.000 -0.052 0.000 1.072 27 I HN 0.254 nan 8.210 nan 0.000 0.417 28 Y N 1.528 121.757 120.300 -0.119 0.000 2.128 28 Y HA -0.210 4.339 4.550 -0.000 0.000 0.284 28 Y C 2.864 178.675 175.900 -0.149 0.000 1.154 28 Y CA 1.664 59.685 58.100 -0.131 0.000 1.149 28 Y CB -0.499 37.905 38.460 -0.093 0.000 0.976 28 Y HN 0.103 nan 8.280 nan 0.000 0.505 29 R N -0.645 119.880 120.500 0.041 0.000 2.115 29 R HA -0.132 4.208 4.340 -0.000 0.000 0.230 29 R C 2.146 178.396 176.300 -0.083 0.000 1.111 29 R CA 1.226 57.315 56.100 -0.018 0.000 0.976 29 R CB -0.591 29.706 30.300 -0.004 0.000 0.870 29 R HN 0.303 nan 8.270 nan 0.000 0.445 30 L N 1.029 122.179 121.223 -0.121 0.000 2.141 30 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 30 L C 2.150 178.766 176.870 -0.422 0.000 1.094 30 L CA 1.882 56.624 54.840 -0.163 0.000 0.763 30 L CB -0.320 41.668 42.059 -0.118 0.000 0.908 30 L HN 0.194 nan 8.230 nan 0.000 0.437 31 T N -4.864 109.313 114.554 -0.629 0.000 3.088 31 T HA -0.020 4.330 4.350 -0.000 0.000 0.259 31 T C 1.469 175.825 174.700 -0.573 0.000 1.122 31 T CA 0.647 62.063 62.100 -1.140 0.000 1.095 31 T CB -0.349 67.970 68.868 -0.915 0.000 0.930 31 T HN 0.386 nan 8.240 nan 0.000 0.508 32 E N 0.163 120.194 120.200 -0.282 0.000 2.516 32 E HA 0.117 4.467 4.350 -0.000 0.000 0.199 32 E C 1.501 178.068 176.600 -0.055 0.000 1.069 32 E CA -0.022 56.299 56.400 -0.132 0.000 0.876 32 E CB 0.203 29.859 29.700 -0.074 0.000 0.843 32 E HN 0.350 nan 8.360 nan 0.000 0.530 33 V N 0.293 120.203 119.914 -0.006 0.000 3.528 33 V HA 0.119 4.239 4.120 -0.000 0.000 0.294 33 V C -0.347 175.861 176.094 0.190 0.000 1.404 33 V CA -0.151 62.201 62.300 0.087 0.000 1.065 33 V CB -0.015 31.870 31.823 0.102 0.000 0.904 33 V HN 0.022 nan 8.190 nan 0.000 0.435 34 F N 2.491 122.350 119.950 -0.152 0.000 2.518 34 F HA 0.406 4.932 4.527 -0.000 0.000 0.359 34 F C -1.482 174.136 175.800 -0.303 0.000 1.118 34 F CA -3.186 54.629 58.000 -0.308 0.000 1.287 34 F CB -0.615 38.170 39.000 -0.358 0.000 1.132 34 F HN 0.064 nan 8.300 nan 0.000 0.587 35 P HA -0.105 nan 4.420 nan 0.000 0.263 35 P C 0.551 177.774 177.300 -0.127 0.000 1.162 35 P CA 0.426 63.420 63.100 -0.177 0.000 0.758 35 P CB 0.547 32.096 31.700 -0.252 0.000 0.773 36 D N 2.280 122.631 120.400 -0.081 0.000 2.221 36 D HA -0.167 4.473 4.640 -0.000 0.000 0.204 36 D C 1.400 177.646 176.300 -0.091 0.000 0.982 36 D CA 1.548 55.501 54.000 -0.078 0.000 0.857 36 D CB -0.012 40.765 40.800 -0.037 0.000 0.934 36 D HN 0.495 nan 8.370 nan 0.000 0.475 37 Q N 0.108 119.871 119.800 -0.061 0.000 2.389 37 Q HA 0.007 4.346 4.340 -0.000 0.000 0.204 37 Q C 1.394 177.373 176.000 -0.035 0.000 0.944 37 Q CA 0.478 56.273 55.803 -0.014 0.000 0.908 37 Q CB 0.197 28.941 28.738 0.010 0.000 1.002 37 Q HN 0.086 nan 8.270 nan 0.000 0.493 38 E N 0.227 120.360 120.200 -0.111 0.000 2.463 38 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 38 E C 1.005 177.514 176.600 -0.153 0.000 1.083 38 E CA -0.006 56.333 56.400 -0.102 0.000 0.872 38 E CB 0.048 29.631 29.700 -0.196 0.000 0.966 38 E HN 0.259 nan 8.360 nan 0.000 0.491 39 R N -0.344 119.949 120.500 -0.346 0.000 2.241 39 R HA -0.151 4.189 4.340 -0.000 0.000 0.224 39 R C 0.458 176.303 176.300 -0.758 0.000 1.101 39 R CA 1.234 56.918 56.100 -0.693 0.000 0.995 39 R CB 0.157 29.791 30.300 -1.109 0.000 0.870 39 R HN 0.141 nan 8.270 nan 0.000 0.463 40 Y N -1.992 118.311 120.300 0.006 0.000 2.672 40 Y HA 0.412 4.962 4.550 -0.000 0.000 0.252 40 Y C 0.310 176.219 175.900 0.016 0.000 1.132 40 Y CA 0.003 58.108 58.100 0.008 0.000 1.228 40 Y CB 1.471 39.935 38.460 0.007 0.000 1.310 40 Y HN 0.105 nan 8.280 nan 0.000 0.549 41 G N 0.276 109.152 108.800 0.127 0.000 2.742 41 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.686 41 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.686 41 G C 0.168 175.110 174.900 0.070 0.000 1.220 41 G CA -0.519 44.621 45.100 0.066 0.000 0.783 41 G HN 0.195 nan 8.290 nan 0.000 0.646 42 L N 0.591 121.879 121.223 0.109 0.000 2.089 42 L HA -0.178 4.162 4.340 -0.000 0.000 0.213 42 L C 3.146 180.086 176.870 0.117 0.000 1.079 42 L CA 2.674 57.604 54.840 0.150 0.000 0.758 42 L CB -0.434 41.784 42.059 0.265 0.000 0.891 42 L HN 0.845 nan 8.230 nan 0.000 0.433 43 T N -0.453 114.148 114.554 0.079 0.000 2.652 43 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 43 T C 1.867 176.483 174.700 -0.141 0.000 1.039 43 T CA 1.455 63.507 62.100 -0.079 0.000 1.153 43 T CB -0.261 68.515 68.868 -0.152 0.000 0.863 43 T HN 0.533 nan 8.240 nan 0.000 0.428 44 A N 0.971 123.739 122.820 -0.086 0.000 1.933 44 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 44 A C 2.284 179.849 177.584 -0.032 0.000 1.175 44 A CA 1.603 53.609 52.037 -0.052 0.000 0.628 44 A CB -0.630 18.390 19.000 0.033 0.000 0.814 44 A HN 0.539 nan 8.150 nan 0.000 0.444 45 Q N -0.537 119.263 119.800 -0.001 0.000 2.016 45 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 45 Q C 2.110 178.106 176.000 -0.008 0.000 0.978 45 Q CA 1.479 57.291 55.803 0.014 0.000 0.833 45 Q CB -0.322 28.439 28.738 0.039 0.000 0.895 45 Q HN 0.661 nan 8.270 nan 0.000 0.427 46 L N 0.287 121.499 121.223 -0.018 0.000 2.021 46 L HA -0.287 4.053 4.340 -0.000 0.000 0.215 46 L C 2.551 179.358 176.870 -0.106 0.000 1.074 46 L CA 1.574 56.386 54.840 -0.047 0.000 0.760 46 L CB -0.353 41.671 42.059 -0.059 0.000 0.889 46 L HN 0.183 nan 8.230 nan 0.000 0.433 47 R N -0.999 119.383 120.500 -0.197 0.000 2.075 47 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 47 R C 2.454 178.708 176.300 -0.076 0.000 1.126 47 R CA 0.950 56.884 56.100 -0.277 0.000 0.963 47 R CB -0.341 29.650 30.300 -0.515 0.000 0.858 47 R HN 0.285 nan 8.270 nan 0.000 0.435 48 R N 0.740 121.218 120.500 -0.035 0.000 2.081 48 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 48 R C 2.082 178.399 176.300 0.029 0.000 1.131 48 R CA 1.545 57.656 56.100 0.017 0.000 0.960 48 R CB -0.184 30.129 30.300 0.022 0.000 0.856 48 R HN 0.215 nan 8.270 nan 0.000 0.436 49 A N 0.759 123.589 122.820 0.016 0.000 1.855 49 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 49 A C 2.377 179.981 177.584 0.034 0.000 1.191 49 A CA 1.723 53.776 52.037 0.028 0.000 0.613 49 A CB -0.860 18.154 19.000 0.023 0.000 0.829 49 A HN 0.479 nan 8.150 nan 0.000 0.442 50 A N -0.526 122.307 122.820 0.022 0.000 1.873 50 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 50 A C 2.221 179.840 177.584 0.058 0.000 1.193 50 A CA 2.119 54.177 52.037 0.035 0.000 0.629 50 A CB -1.223 17.795 19.000 0.030 0.000 0.826 50 A HN 0.507 nan 8.150 nan 0.000 0.447 51 V N -0.240 119.725 119.914 0.086 0.000 2.469 51 V HA -0.212 3.908 4.120 -0.000 0.000 0.251 51 V C 2.769 178.906 176.094 0.072 0.000 1.064 51 V CA 2.246 64.603 62.300 0.095 0.000 1.066 51 V CB -0.625 31.273 31.823 0.125 0.000 0.667 51 V HN 0.684 nan 8.190 nan 0.000 0.461 52 S N -0.595 115.147 115.700 0.069 0.000 2.402 52 S HA -0.108 4.362 4.470 -0.000 0.000 0.229 52 S C 1.790 176.440 174.600 0.082 0.000 1.021 52 S CA 1.372 59.618 58.200 0.076 0.000 0.974 52 S CB -0.272 62.971 63.200 0.072 0.000 0.800 52 S HN 0.554 nan 8.310 nan 0.000 0.484 53 I N 2.607 123.216 120.570 0.066 0.000 2.110 53 I HA -0.068 4.102 4.170 -0.000 0.000 0.236 53 I C -0.653 175.511 176.117 0.078 0.000 1.068 53 I CA 1.008 62.349 61.300 0.067 0.000 1.333 53 I CB -1.294 36.733 38.000 0.045 0.000 1.054 53 I HN 0.255 nan 8.210 nan 0.000 0.402 54 P HA -0.061 nan 4.420 nan 0.000 0.221 54 P C 1.593 179.010 177.300 0.194 0.000 1.150 54 P CA 1.387 64.534 63.100 0.080 0.000 0.800 54 P CB 0.004 31.586 31.700 -0.196 0.000 0.787 55 S N -0.010 115.761 115.700 0.118 0.000 2.368 55 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 55 S C 1.895 176.516 174.600 0.036 0.000 1.030 55 S CA 1.085 59.335 58.200 0.084 0.000 0.999 55 S CB -0.787 62.456 63.200 0.072 0.000 0.844 55 S HN 0.248 nan 8.310 nan 0.000 0.459 56 N N 1.212 119.967 118.700 0.092 0.000 2.216 56 N HA 0.095 4.835 4.740 -0.000 0.000 0.183 56 N C 1.704 177.269 175.510 0.092 0.000 1.017 56 N CA 0.762 53.891 53.050 0.130 0.000 0.861 56 N CB -0.275 38.367 38.487 0.260 0.000 0.986 56 N HN 0.363 nan 8.380 nan 0.000 0.428 57 I N 1.516 122.172 120.570 0.144 0.000 2.163 57 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 57 I C 2.433 178.564 176.117 0.024 0.000 1.085 57 I CA 1.213 62.626 61.300 0.188 0.000 1.347 57 I CB -0.311 37.866 38.000 0.295 0.000 1.044 57 I HN 0.050 nan 8.210 nan 0.000 0.408 58 A N -0.027 122.726 122.820 -0.112 0.000 1.933 58 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 58 A C 2.263 179.529 177.584 -0.531 0.000 1.175 58 A CA 1.505 53.169 52.037 -0.622 0.000 0.628 58 A CB -0.400 18.070 19.000 -0.884 0.000 0.814 58 A HN 0.325 nan 8.150 nan 0.000 0.444 59 E N -0.297 119.634 120.200 -0.449 0.000 2.106 59 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 59 E C 2.216 178.327 176.600 -0.816 0.000 0.984 59 E CA 1.050 57.059 56.400 -0.652 0.000 0.806 59 E CB -0.787 28.415 29.700 -0.830 0.000 0.750 59 E HN 0.543 nan 8.360 nan 0.000 0.458 60 G N 1.166 109.593 108.800 -0.622 0.000 2.446 60 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 60 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 60 G C 1.715 176.160 174.900 -0.757 0.000 1.168 60 G CA 1.418 46.348 45.100 -0.283 0.000 0.771 60 G HN 0.397 nan 8.290 nan 0.000 0.551 61 A N 0.774 123.106 122.820 -0.813 0.000 2.070 61 A HA 0.344 4.664 4.320 -0.000 0.000 0.220 61 A C 2.621 179.899 177.584 -0.509 0.000 1.159 61 A CA 2.007 53.531 52.037 -0.856 0.000 0.656 61 A CB -0.429 18.344 19.000 -0.378 0.000 0.800 61 A HN 0.791 nan 8.150 nan 0.000 0.453 62 A N -0.776 121.800 122.820 -0.407 0.000 2.123 62 A HA 0.124 4.444 4.320 -0.000 0.000 0.214 62 A C 1.169 178.620 177.584 -0.221 0.000 1.152 62 A CA -0.107 51.768 52.037 -0.269 0.000 0.728 62 A CB -0.045 18.810 19.000 -0.243 0.000 0.814 62 A HN 0.336 nan 8.150 nan 0.000 0.464 63 R N -0.127 120.223 120.500 -0.250 0.000 2.490 63 R HA 0.249 4.589 4.340 -0.000 0.000 0.280 63 R C 0.764 177.011 176.300 -0.088 0.000 1.077 63 R CA -0.258 55.772 56.100 -0.116 0.000 1.065 63 R CB 0.460 30.750 30.300 -0.015 0.000 1.003 63 R HN 0.399 nan 8.270 nan 0.000 0.470 64 R N 0.718 121.198 120.500 -0.034 0.000 2.090 64 R HA -0.051 4.289 4.340 -0.000 0.000 0.228 64 R C 0.598 176.915 176.300 0.029 0.000 1.110 64 R CA 0.890 56.983 56.100 -0.011 0.000 0.973 64 R CB 0.096 30.393 30.300 -0.004 0.000 0.869 64 R HN 0.501 nan 8.270 nan 0.000 0.440 65 S N 0.074 115.805 115.700 0.052 0.000 2.481 65 S HA 0.003 4.473 4.470 -0.000 0.000 0.282 65 S C 0.830 175.514 174.600 0.140 0.000 1.243 65 S CA -0.330 57.920 58.200 0.083 0.000 1.078 65 S CB 1.235 64.486 63.200 0.084 0.000 0.916 65 S HN 0.259 nan 8.310 nan 0.000 0.495 66 T N 7.266 121.901 114.554 0.136 0.000 2.737 66 T HA -0.019 4.331 4.350 -0.000 0.000 0.265 66 T C -0.893 173.898 174.700 0.150 0.000 1.038 66 T CA 1.297 63.506 62.100 0.181 0.000 1.144 66 T CB -0.931 68.006 68.868 0.115 0.000 0.866 66 T HN 0.643 nan 8.240 nan 0.000 0.434 67 P HA -0.021 nan 4.420 nan 0.000 0.218 67 P C 0.687 178.044 177.300 0.094 0.000 1.149 67 P CA 1.104 64.245 63.100 0.068 0.000 0.817 67 P CB -0.049 31.675 31.700 0.040 0.000 0.785 68 D N -1.363 119.117 120.400 0.135 0.000 2.144 68 D HA -0.169 4.471 4.640 -0.000 0.000 0.200 68 D C 1.887 178.398 176.300 0.351 0.000 0.978 68 D CA 0.824 54.929 54.000 0.175 0.000 0.833 68 D CB -1.032 39.883 40.800 0.191 0.000 0.961 68 D HN 0.087 nan 8.370 nan 0.000 0.470 69 Y N 1.828 122.235 120.300 0.178 0.000 2.097 69 Y HA -0.218 4.332 4.550 -0.000 0.000 0.282 69 Y C 2.462 178.458 175.900 0.159 0.000 1.152 69 Y CA 1.159 59.366 58.100 0.179 0.000 1.136 69 Y CB -0.817 37.695 38.460 0.086 0.000 0.975 69 Y HN -0.125 nan 8.280 nan 0.000 0.498 70 S N -0.173 115.591 115.700 0.107 0.000 2.383 70 S HA -0.234 4.236 4.470 -0.000 0.000 0.229 70 S C 2.105 176.723 174.600 0.029 0.000 1.030 70 S CA 1.549 59.728 58.200 -0.034 0.000 1.002 70 S CB -0.315 62.856 63.200 -0.048 0.000 0.829 70 S HN 0.440 nan 8.310 nan 0.000 0.467 71 R N 0.771 121.301 120.500 0.050 0.000 2.070 71 R HA -0.020 4.320 4.340 -0.000 0.000 0.233 71 R C 1.722 178.003 176.300 -0.032 0.000 1.137 71 R CA 1.816 57.899 56.100 -0.030 0.000 0.945 71 R CB -1.197 29.042 30.300 -0.102 0.000 0.845 71 R HN 0.396 nan 8.270 nan 0.000 0.430 72 F N 0.488 120.484 119.950 0.077 0.000 2.161 72 F HA -0.120 4.406 4.527 -0.000 0.000 0.300 72 F C 2.068 177.916 175.800 0.080 0.000 1.089 72 F CA 1.325 59.377 58.000 0.088 0.000 1.282 72 F CB -0.340 38.735 39.000 0.125 0.000 1.010 72 F HN 0.009 nan 8.300 nan 0.000 0.485 73 L N -1.495 119.873 121.223 0.242 0.000 2.093 73 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 73 L C 2.496 179.399 176.870 0.055 0.000 1.085 73 L CA 1.064 55.972 54.840 0.114 0.000 0.755 73 L CB -0.779 41.272 42.059 -0.013 0.000 0.904 73 L HN 0.030 nan 8.230 nan 0.000 0.435 74 S N 0.127 115.846 115.700 0.030 0.000 2.368 74 S HA -0.140 4.329 4.470 -0.000 0.000 0.225 74 S C 1.940 176.557 174.600 0.028 0.000 1.030 74 S CA 1.233 59.440 58.200 0.012 0.000 0.999 74 S CB -0.203 62.991 63.200 -0.009 0.000 0.844 74 S HN 0.273 nan 8.310 nan 0.000 0.459 75 I N 1.546 122.138 120.570 0.036 0.000 2.179 75 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 75 I C 2.670 178.833 176.117 0.077 0.000 1.088 75 I CA 1.121 62.448 61.300 0.045 0.000 1.357 75 I CB -0.503 37.518 38.000 0.035 0.000 1.051 75 I HN 0.257 nan 8.210 nan 0.000 0.409 76 A N 0.473 123.357 122.820 0.107 0.000 1.948 76 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 76 A C 2.432 180.062 177.584 0.077 0.000 1.177 76 A CA 1.859 53.956 52.037 0.101 0.000 0.636 76 A CB -0.652 18.419 19.000 0.119 0.000 0.815 76 A HN 0.343 nan 8.150 nan 0.000 0.449 77 R N -1.123 119.415 120.500 0.062 0.000 2.119 77 R HA -0.037 4.303 4.340 -0.000 0.000 0.222 77 R C 2.317 178.668 176.300 0.085 0.000 1.088 77 R CA 0.946 57.085 56.100 0.066 0.000 0.984 77 R CB -0.445 29.872 30.300 0.027 0.000 0.884 77 R HN 0.518 nan 8.270 nan 0.000 0.447 78 G N -0.522 108.317 108.800 0.065 0.000 2.418 78 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 78 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 78 G C 1.376 176.311 174.900 0.058 0.000 1.158 78 G CA 0.825 45.960 45.100 0.058 0.000 0.771 78 G HN 0.267 nan 8.290 nan 0.000 0.545 79 S N 0.340 116.076 115.700 0.060 0.000 2.382 79 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 79 S C 2.155 176.791 174.600 0.059 0.000 1.027 79 S CA 1.126 59.360 58.200 0.057 0.000 0.991 79 S CB -0.276 62.961 63.200 0.062 0.000 0.823 79 S HN 0.259 nan 8.310 nan 0.000 0.469 80 L N 1.524 122.791 121.223 0.072 0.000 2.046 80 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 80 L C 2.388 179.304 176.870 0.077 0.000 1.077 80 L CA 1.791 56.679 54.840 0.080 0.000 0.747 80 L CB -0.943 41.183 42.059 0.111 0.000 0.896 80 L HN 0.262 nan 8.230 nan 0.000 0.432 81 S N -1.045 114.705 115.700 0.084 0.000 2.368 81 S HA -0.224 4.246 4.470 -0.000 0.000 0.224 81 S C 2.043 176.667 174.600 0.041 0.000 1.029 81 S CA 1.309 59.548 58.200 0.064 0.000 0.988 81 S CB -0.386 62.859 63.200 0.075 0.000 0.838 81 S HN 0.630 nan 8.310 nan 0.000 0.462 82 E N 0.132 120.357 120.200 0.042 0.000 2.058 82 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 82 E C 2.121 178.740 176.600 0.033 0.000 0.997 82 E CA 1.515 57.936 56.400 0.034 0.000 0.801 82 E CB -0.298 29.423 29.700 0.035 0.000 0.746 82 E HN 0.474 nan 8.360 nan 0.000 0.450 83 L N 1.572 122.816 121.223 0.036 0.000 2.012 83 L HA -0.208 4.131 4.340 -0.000 0.000 0.210 83 L C 2.005 178.894 176.870 0.031 0.000 1.073 83 L CA 2.590 57.449 54.840 0.032 0.000 0.748 83 L CB -0.614 41.464 42.059 0.032 0.000 0.891 83 L HN 0.176 nan 8.230 nan 0.000 0.431 84 D N -2.043 118.375 120.400 0.029 0.000 2.144 84 D HA -0.196 4.443 4.640 -0.000 0.000 0.199 84 D C 1.881 178.189 176.300 0.014 0.000 0.984 84 D CA 1.653 55.664 54.000 0.018 0.000 0.834 84 D CB 0.066 40.870 40.800 0.007 0.000 0.955 84 D HN 0.384 nan 8.370 nan 0.000 0.465 85 T N -0.448 114.115 114.554 0.015 0.000 2.737 85 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 85 T C 1.880 176.592 174.700 0.018 0.000 1.038 85 T CA 1.114 63.220 62.100 0.010 0.000 1.144 85 T CB -0.222 68.652 68.868 0.010 0.000 0.866 85 T HN 0.236 nan 8.240 nan 0.000 0.434 86 Q N 0.174 119.993 119.800 0.031 0.000 2.170 86 Q HA -0.053 4.287 4.340 -0.000 0.000 0.203 86 Q C 2.454 178.498 176.000 0.073 0.000 0.976 86 Q CA 0.977 56.810 55.803 0.050 0.000 0.858 86 Q CB -0.224 28.547 28.738 0.055 0.000 0.907 86 Q HN 0.311 nan 8.270 nan 0.000 0.433 87 V N 0.900 120.853 119.914 0.065 0.000 2.427 87 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 87 V C 2.029 178.157 176.094 0.056 0.000 1.051 87 V CA 1.788 64.137 62.300 0.082 0.000 1.048 87 V CB -0.437 31.421 31.823 0.059 0.000 0.666 87 V HN 0.398 nan 8.190 nan 0.000 0.456 88 Q N -0.628 119.187 119.800 0.024 0.000 2.167 88 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 88 Q C 2.238 178.227 176.000 -0.020 0.000 0.970 88 Q CA 1.486 57.288 55.803 -0.000 0.000 0.855 88 Q CB -0.175 28.557 28.738 -0.010 0.000 0.911 88 Q HN 0.589 nan 8.270 nan 0.000 0.438 89 I N 0.573 121.135 120.570 -0.014 0.000 2.202 89 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 89 I C 2.434 178.488 176.117 -0.105 0.000 1.091 89 I CA 0.903 62.173 61.300 -0.050 0.000 1.368 89 I CB -0.409 37.577 38.000 -0.022 0.000 1.058 89 I HN 0.153 nan 8.210 nan 0.000 0.410 90 A N 0.801 123.602 122.820 -0.032 0.000 1.908 90 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 90 A C 2.521 180.019 177.584 -0.143 0.000 1.181 90 A CA 2.044 54.038 52.037 -0.072 0.000 0.627 90 A CB -0.813 18.319 19.000 0.219 0.000 0.818 90 A HN 0.452 nan 8.150 nan 0.000 0.445 91 A N -0.376 122.412 122.820 -0.053 0.000 1.898 91 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 91 A C 2.221 179.737 177.584 -0.113 0.000 1.181 91 A CA 1.327 53.331 52.037 -0.055 0.000 0.620 91 A CB -0.462 18.529 19.000 -0.015 0.000 0.819 91 A HN 0.525 nan 8.150 nan 0.000 0.442 92 R N -0.573 119.852 120.500 -0.125 0.000 2.120 92 R HA -0.029 4.311 4.340 -0.000 0.000 0.234 92 R C 1.455 177.626 176.300 -0.214 0.000 1.123 92 R CA 1.237 57.254 56.100 -0.138 0.000 0.975 92 R CB -0.424 29.808 30.300 -0.113 0.000 0.866 92 R HN 0.497 nan 8.270 nan 0.000 0.446 93 L N -0.554 120.455 121.223 -0.357 0.000 2.591 93 L HA 0.168 4.508 4.340 -0.000 0.000 0.228 93 L C 1.151 177.688 176.870 -0.553 0.000 1.133 93 L CA 0.365 54.861 54.840 -0.574 0.000 0.880 93 L CB 0.219 41.650 42.059 -1.046 0.000 1.033 93 L HN 0.412 nan 8.230 nan 0.000 0.450 94 G N -1.198 107.406 108.800 -0.326 0.000 2.143 94 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.249 94 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.249 94 G C 0.526 175.394 174.900 -0.052 0.000 0.981 94 G CA 0.215 45.222 45.100 -0.154 0.000 0.665 94 G HN 0.220 nan 8.290 nan 0.000 0.528 95 Y N 1.560 121.707 120.300 -0.255 0.000 2.373 95 Y HA 0.191 4.741 4.550 -0.000 0.000 0.293 95 Y C 2.112 177.920 175.900 -0.154 0.000 1.129 95 Y CA 0.601 58.448 58.100 -0.421 0.000 1.226 95 Y CB -0.293 37.473 38.460 -1.156 0.000 1.000 95 Y HN 0.594 nan 8.280 nan 0.000 0.549 96 S N 0.110 115.886 115.700 0.128 0.000 2.621 96 S HA 0.603 5.073 4.470 -0.000 0.000 0.302 96 S C -0.390 174.277 174.600 0.112 0.000 1.093 96 S CA -1.166 57.162 58.200 0.213 0.000 1.017 96 S CB 2.075 65.433 63.200 0.264 0.000 1.077 96 S HN 0.129 nan 8.310 nan 0.000 0.517 97 R N 1.438 122.000 120.500 0.103 0.000 2.489 97 R HA 0.246 4.586 4.340 -0.000 0.000 0.287 97 R C 1.151 177.481 176.300 0.050 0.000 1.053 97 R CA -0.129 56.009 56.100 0.062 0.000 1.036 97 R CB 0.206 30.538 30.300 0.053 0.000 0.966 97 R HN 0.754 nan 8.270 nan 0.000 0.432 98 S N 2.449 118.169 115.700 0.032 0.000 2.393 98 S HA -0.238 4.232 4.470 -0.000 0.000 0.235 98 S C 1.581 176.195 174.600 0.024 0.000 1.061 98 S CA 1.740 59.954 58.200 0.023 0.000 1.129 98 S CB -0.088 63.120 63.200 0.013 0.000 1.011 98 S HN 0.625 nan 8.310 nan 0.000 0.436 99 E N 1.019 121.232 120.200 0.023 0.000 2.085 99 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 99 E C 1.747 178.361 176.600 0.024 0.000 0.994 99 E CA 1.077 57.489 56.400 0.020 0.000 0.801 99 E CB -0.633 29.077 29.700 0.017 0.000 0.743 99 E HN 0.503 nan 8.360 nan 0.000 0.453 100 D N 0.937 121.356 120.400 0.032 0.000 2.097 100 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 100 D C 1.722 178.047 176.300 0.041 0.000 0.989 100 D CA 1.332 55.354 54.000 0.037 0.000 0.827 100 D CB -0.484 40.346 40.800 0.050 0.000 0.966 100 D HN 0.196 nan 8.370 nan 0.000 0.456 101 D N 0.263 120.693 120.400 0.049 0.000 2.158 101 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 101 D C 1.947 178.263 176.300 0.027 0.000 0.995 101 D CA 1.266 55.293 54.000 0.045 0.000 0.846 101 D CB 0.085 40.910 40.800 0.041 0.000 0.941 101 D HN 0.169 nan 8.370 nan 0.000 0.456 102 Q N -0.597 119.215 119.800 0.021 0.000 2.083 102 Q HA -0.043 4.296 4.340 -0.000 0.000 0.198 102 Q C 2.345 178.353 176.000 0.013 0.000 0.969 102 Q CA 1.295 57.107 55.803 0.014 0.000 0.838 102 Q CB 0.077 28.821 28.738 0.011 0.000 0.900 102 Q HN 0.183 nan 8.270 nan 0.000 0.436 103 S N -0.008 115.701 115.700 0.015 0.000 2.383 103 S HA -0.128 4.342 4.470 -0.000 0.000 0.229 103 S C 2.015 176.623 174.600 0.014 0.000 1.030 103 S CA 1.125 59.333 58.200 0.013 0.000 1.002 103 S CB -0.150 63.057 63.200 0.013 0.000 0.829 103 S HN 0.149 nan 8.310 nan 0.000 0.467 104 V N 1.594 121.519 119.914 0.017 0.000 2.379 104 V HA -0.111 4.008 4.120 -0.000 0.000 0.245 104 V C 2.386 178.490 176.094 0.017 0.000 1.044 104 V CA 1.510 63.820 62.300 0.018 0.000 1.036 104 V CB -0.559 31.278 31.823 0.023 0.000 0.664 104 V HN 0.332 nan 8.190 nan 0.000 0.453 105 R N -0.120 120.389 120.500 0.015 0.000 2.083 105 R HA -0.145 4.194 4.340 -0.000 0.000 0.237 105 R C 2.546 178.851 176.300 0.009 0.000 1.137 105 R CA 1.684 57.789 56.100 0.008 0.000 0.951 105 R CB -0.369 29.933 30.300 0.002 0.000 0.851 105 R HN 0.453 nan 8.270 nan 0.000 0.434 106 R N -0.001 120.506 120.500 0.011 0.000 2.081 106 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 106 R C 2.349 178.662 176.300 0.022 0.000 1.131 106 R CA 1.408 57.517 56.100 0.014 0.000 0.960 106 R CB -0.229 30.079 30.300 0.013 0.000 0.856 106 R HN 0.149 nan 8.270 nan 0.000 0.436 107 Q N 0.785 120.597 119.800 0.020 0.000 2.124 107 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 107 Q C 1.966 177.988 176.000 0.036 0.000 0.977 107 Q CA 1.401 57.217 55.803 0.022 0.000 0.850 107 Q CB -0.094 28.651 28.738 0.012 0.000 0.901 107 Q HN 0.109 nan 8.270 nan 0.000 0.429 108 V N 0.956 120.891 119.914 0.036 0.000 2.295 108 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 108 V C 1.634 177.780 176.094 0.087 0.000 1.049 108 V CA 2.121 64.453 62.300 0.053 0.000 1.024 108 V CB -0.672 31.171 31.823 0.034 0.000 0.648 108 V HN 0.400 nan 8.190 nan 0.000 0.447 109 D N -0.033 120.402 120.400 0.058 0.000 2.149 109 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 109 D C 1.923 178.304 176.300 0.135 0.000 0.990 109 D CA 1.231 55.278 54.000 0.078 0.000 0.839 109 D CB -0.389 40.427 40.800 0.027 0.000 0.948 109 D HN 0.365 nan 8.370 nan 0.000 0.460 110 L N 0.418 121.695 121.223 0.090 0.000 2.046 110 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 110 L C 2.102 179.026 176.870 0.090 0.000 1.077 110 L CA 1.324 56.212 54.840 0.080 0.000 0.747 110 L CB -0.311 41.778 42.059 0.049 0.000 0.896 110 L HN -0.109 nan 8.230 nan 0.000 0.432 111 V N -0.801 119.169 119.914 0.093 0.000 2.453 111 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 111 V C 2.259 178.414 176.094 0.102 0.000 1.048 111 V CA 1.652 63.999 62.300 0.079 0.000 1.049 111 V CB -0.846 31.013 31.823 0.061 0.000 0.672 111 V HN 0.510 nan 8.190 nan 0.000 0.457 112 F N 1.919 121.877 119.950 0.014 0.000 2.043 112 F HA -0.289 4.238 4.527 -0.000 0.000 0.297 112 F C 2.354 178.163 175.800 0.015 0.000 1.121 112 F CA 2.053 60.062 58.000 0.015 0.000 1.199 112 F CB -0.631 38.376 39.000 0.011 0.000 0.968 112 F HN 0.086 nan 8.300 nan 0.000 0.478 113 A N -0.176 122.731 122.820 0.144 0.000 1.883 113 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 113 A C 2.110 179.660 177.584 -0.057 0.000 1.186 113 A CA 2.094 54.149 52.037 0.030 0.000 0.624 113 A CB -0.738 18.329 19.000 0.111 0.000 0.822 113 A HN 0.376 nan 8.150 nan 0.000 0.444 114 K N -0.873 119.518 120.400 -0.016 0.000 2.057 114 K HA 0.001 4.321 4.320 -0.000 0.000 0.206 114 K C 1.763 178.338 176.600 -0.041 0.000 1.050 114 K CA 0.850 57.131 56.287 -0.010 0.000 0.935 114 K CB -0.597 31.919 32.500 0.026 0.000 0.715 114 K HN 0.356 nan 8.250 nan 0.000 0.439 115 L N 0.670 121.849 121.223 -0.072 0.000 2.056 115 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 115 L C 1.778 178.546 176.870 -0.169 0.000 1.078 115 L CA 1.925 56.709 54.840 -0.094 0.000 0.749 115 L CB -1.007 40.998 42.059 -0.090 0.000 0.901 115 L HN 0.213 nan 8.230 nan 0.000 0.433 116 T N -0.508 113.873 114.554 -0.288 0.000 2.777 116 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 116 T C 1.910 176.507 174.700 -0.171 0.000 1.040 116 T CA 1.231 63.145 62.100 -0.311 0.000 1.141 116 T CB -0.455 68.096 68.868 -0.527 0.000 0.868 116 T HN 0.452 nan 8.240 nan 0.000 0.444 117 A N 1.369 124.115 122.820 -0.123 0.000 1.908 117 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 117 A C 2.242 179.786 177.584 -0.066 0.000 1.181 117 A CA 1.313 53.308 52.037 -0.070 0.000 0.627 117 A CB -0.791 18.186 19.000 -0.038 0.000 0.818 117 A HN 0.400 nan 8.150 nan 0.000 0.445 118 L N -0.705 120.476 121.223 -0.070 0.000 2.056 118 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 118 L C 2.464 179.255 176.870 -0.131 0.000 1.078 118 L CA 2.093 56.889 54.840 -0.074 0.000 0.749 118 L CB -0.578 41.454 42.059 -0.045 0.000 0.901 118 L HN 0.443 nan 8.230 nan 0.000 0.433 119 M N -0.458 119.057 119.600 -0.142 0.000 2.080 119 M HA -0.265 4.215 4.480 -0.000 0.000 0.260 119 M C 2.016 178.242 176.300 -0.123 0.000 1.068 119 M CA 2.407 57.614 55.300 -0.156 0.000 1.109 119 M CB -0.668 31.849 32.600 -0.138 0.000 1.342 119 M HN 0.416 nan 8.290 nan 0.000 0.405 120 N N 0.310 118.952 118.700 -0.097 0.000 2.104 120 N HA -0.120 4.620 4.740 -0.000 0.000 0.190 120 N C 1.539 177.013 175.510 -0.059 0.000 1.024 120 N CA 1.061 54.070 53.050 -0.069 0.000 0.853 120 N CB -0.280 38.173 38.487 -0.055 0.000 1.008 120 N HN 0.330 nan 8.380 nan 0.000 0.424 121 A N 0.922 123.705 122.820 -0.061 0.000 2.272 121 A HA -0.074 4.246 4.320 -0.000 0.000 0.213 121 A C 1.242 178.797 177.584 -0.048 0.000 1.183 121 A CA 1.025 53.036 52.037 -0.044 0.000 0.719 121 A CB -0.512 18.468 19.000 -0.034 0.000 0.771 121 A HN 0.379 nan 8.150 nan 0.000 0.484 122 L N -5.276 115.903 121.223 -0.072 0.000 3.333 122 L HA 0.571 4.911 4.340 -0.000 0.000 0.299 122 L C 0.195 177.035 176.870 -0.050 0.000 1.256 122 L CA -0.831 53.972 54.840 -0.061 0.000 1.037 122 L CB -0.513 41.488 42.059 -0.097 0.000 1.423 122 L HN 0.140 nan 8.230 nan 0.000 0.605 123 R N 0.000 120.473 120.500 -0.046 0.000 2.786 123 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 123 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 123 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 123 R HN 0.000 nan 8.270 nan 0.000 0.535