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 1jya_1_B DATA FIRST_RESID 2 DATA SEQUENCE YSFEQAITQL FQQLSLSIPD TIEPVIGVKV GEFACHITEH PVGQILXFTL DATA SEQUENCE PSLDNNDEKE TLLSHNIFSQ DILKPILSWD EVGGHPVLWN RQPLNSLDNN DATA SEQUENCE SLYTQLEXLV QGAERLQTSS L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.932 175.900 0.053 0.000 1.272 2 Y CA 0.000 58.122 58.100 0.036 0.000 1.940 2 Y CB 0.000 38.483 38.460 0.038 0.000 1.050 3 S N 3.799 119.395 115.700 -0.173 0.000 2.681 3 S HA 0.337 4.806 4.470 -0.002 0.000 0.270 3 S C 0.878 175.405 174.600 -0.123 0.000 1.209 3 S CA -0.395 57.753 58.200 -0.086 0.000 0.988 3 S CB 0.866 64.029 63.200 -0.060 0.000 1.006 3 S HN 0.609 nan 8.310 nan 0.000 0.558 4 F N 1.700 121.575 119.950 -0.124 0.000 2.075 4 F HA -0.041 4.485 4.527 -0.001 0.000 0.297 4 F C 2.356 178.068 175.800 -0.146 0.000 1.113 4 F CA 2.058 60.000 58.000 -0.097 0.000 1.218 4 F CB -0.654 38.319 39.000 -0.045 0.000 0.984 4 F HN 0.668 nan 8.300 nan 0.000 0.472 5 E N 0.573 120.681 120.200 -0.152 0.000 2.048 5 E HA -0.315 4.034 4.350 -0.002 0.000 0.202 5 E C 2.136 178.533 176.600 -0.339 0.000 1.021 5 E CA 2.117 58.361 56.400 -0.260 0.000 0.825 5 E CB -0.957 28.672 29.700 -0.120 0.000 0.756 5 E HN 0.635 nan 8.360 nan 0.000 0.454 6 Q N 0.211 119.803 119.800 -0.348 0.000 2.124 6 Q HA -0.098 4.241 4.340 -0.002 0.000 0.202 6 Q C 2.213 177.958 176.000 -0.425 0.000 0.977 6 Q CA 1.444 57.008 55.803 -0.399 0.000 0.850 6 Q CB -0.236 28.171 28.738 -0.552 0.000 0.901 6 Q HN 0.288 nan 8.270 nan 0.000 0.429 7 A N 1.216 123.719 122.820 -0.528 0.000 1.858 7 A HA -0.180 4.138 4.320 -0.002 0.000 0.216 7 A C 2.030 179.509 177.584 -0.174 0.000 1.190 7 A CA 1.175 53.077 52.037 -0.224 0.000 0.617 7 A CB -0.516 18.424 19.000 -0.100 0.000 0.827 7 A HN 0.244 nan 8.150 nan 0.000 0.443 8 I N 0.367 120.696 120.570 -0.401 0.000 2.286 8 I HA -0.190 3.978 4.170 -0.002 0.000 0.248 8 I C 2.528 178.507 176.117 -0.230 0.000 1.115 8 I CA 2.000 63.068 61.300 -0.386 0.000 1.392 8 I CB -1.950 35.605 38.000 -0.741 0.000 1.065 8 I HN 0.276 nan 8.210 nan 0.000 0.418 9 T N 0.901 115.310 114.554 -0.241 0.000 2.622 9 T HA -0.211 4.138 4.350 -0.002 0.000 0.266 9 T C 1.895 176.607 174.700 0.020 0.000 1.047 9 T CA 1.306 63.331 62.100 -0.125 0.000 1.159 9 T CB -0.202 68.594 68.868 -0.121 0.000 0.863 9 T HN 0.297 nan 8.240 nan 0.000 0.422 10 Q N 0.522 120.342 119.800 0.032 0.000 2.077 10 Q HA -0.085 4.254 4.340 -0.002 0.000 0.206 10 Q C 2.454 178.536 176.000 0.137 0.000 0.989 10 Q CA 1.144 57.005 55.803 0.096 0.000 0.853 10 Q CB -0.958 27.864 28.738 0.140 0.000 0.907 10 Q HN 0.385 nan 8.270 nan 0.000 0.418 11 L N -0.105 121.213 121.223 0.158 0.000 2.012 11 L HA -0.150 4.188 4.340 -0.002 0.000 0.210 11 L C 2.101 179.110 176.870 0.232 0.000 1.073 11 L CA 1.678 56.638 54.840 0.200 0.000 0.748 11 L CB -0.693 41.488 42.059 0.203 0.000 0.891 11 L HN 0.026 nan 8.230 nan 0.000 0.431 12 F N -0.171 119.771 119.950 -0.014 0.000 2.365 12 F HA -0.146 4.379 4.527 -0.002 0.000 0.300 12 F C 2.530 178.335 175.800 0.008 0.000 1.090 12 F CA 1.149 59.140 58.000 -0.014 0.000 1.408 12 F CB -0.589 38.388 39.000 -0.039 0.000 1.060 12 F HN 0.297 nan 8.300 nan 0.000 0.534 13 Q N -0.731 119.179 119.800 0.184 0.000 2.245 13 Q HA -0.125 4.214 4.340 -0.002 0.000 0.201 13 Q C 1.701 177.752 176.000 0.086 0.000 0.955 13 Q CA 0.872 56.740 55.803 0.109 0.000 0.870 13 Q CB -0.155 28.635 28.738 0.086 0.000 0.945 13 Q HN 0.515 nan 8.270 nan 0.000 0.461 14 Q N -0.246 119.621 119.800 0.110 0.000 2.360 14 Q HA 0.107 4.445 4.340 -0.002 0.000 0.202 14 Q C 1.193 177.290 176.000 0.162 0.000 0.915 14 Q CA 0.267 56.142 55.803 0.121 0.000 0.943 14 Q CB 0.581 29.417 28.738 0.164 0.000 1.064 14 Q HN 0.318 nan 8.270 nan 0.000 0.511 15 L N -0.568 120.704 121.223 0.083 0.000 2.693 15 L HA 0.178 4.517 4.340 -0.002 0.000 0.235 15 L C 0.138 176.990 176.870 -0.030 0.000 1.127 15 L CA -0.118 54.727 54.840 0.008 0.000 0.914 15 L CB 0.558 42.509 42.059 -0.181 0.000 1.193 15 L HN -0.002 nan 8.230 nan 0.000 0.502 16 S N 0.747 116.449 115.700 0.003 0.000 3.635 16 S HA -0.139 4.329 4.470 -0.002 0.000 0.328 16 S C 0.068 174.655 174.600 -0.022 0.000 1.135 16 S CA 0.491 58.691 58.200 -0.001 0.000 0.942 16 S CB -1.675 61.524 63.200 -0.001 0.000 0.930 16 S HN 0.277 nan 8.310 nan 0.000 0.512 17 L N 1.533 122.736 121.223 -0.033 0.000 2.331 17 L HA 0.560 4.899 4.340 -0.002 0.000 0.275 17 L C 0.815 177.752 176.870 0.111 0.000 1.022 17 L CA -0.705 54.118 54.840 -0.029 0.000 0.812 17 L CB 1.654 43.549 42.059 -0.274 0.000 1.257 17 L HN 0.340 nan 8.230 nan 0.000 0.435 18 S N 1.883 117.656 115.700 0.121 0.000 2.510 18 S HA 0.382 4.850 4.470 -0.002 0.000 0.279 18 S C -0.067 174.638 174.600 0.174 0.000 1.284 18 S CA -0.704 57.567 58.200 0.118 0.000 1.059 18 S CB 0.146 63.391 63.200 0.074 0.000 0.901 18 S HN 0.410 nan 8.310 nan 0.000 0.491 19 I N 4.104 124.738 120.570 0.106 0.000 2.671 19 I HA 0.093 4.262 4.170 -0.002 0.000 0.285 19 I C -1.924 174.178 176.117 -0.026 0.000 1.148 19 I CA -1.389 59.926 61.300 0.025 0.000 1.386 19 I CB -0.494 37.500 38.000 -0.009 0.000 1.406 19 I HN 0.429 nan 8.210 nan 0.000 0.540 20 P HA 0.011 nan 4.420 nan 0.000 0.267 20 P C 0.296 177.549 177.300 -0.079 0.000 1.205 20 P CA -0.123 62.928 63.100 -0.081 0.000 0.765 20 P CB 0.558 32.169 31.700 -0.148 0.000 0.828 21 D N 0.010 120.385 120.400 -0.042 0.000 2.218 21 D HA -0.084 4.554 4.640 -0.002 0.000 0.204 21 D C 0.554 176.829 176.300 -0.042 0.000 0.976 21 D CA 1.568 55.546 54.000 -0.036 0.000 0.853 21 D CB 0.247 41.036 40.800 -0.019 0.000 0.939 21 D HN 0.306 nan 8.370 nan 0.000 0.481 22 T N 0.324 114.851 114.554 -0.044 0.000 2.890 22 T HA 0.437 4.786 4.350 -0.002 0.000 0.295 22 T C -0.521 174.148 174.700 -0.052 0.000 0.993 22 T CA -0.611 61.466 62.100 -0.037 0.000 0.979 22 T CB 0.438 69.296 68.868 -0.016 0.000 0.967 22 T HN -0.158 nan 8.240 nan 0.000 0.441 23 I N 5.246 125.781 120.570 -0.059 0.000 2.291 23 I HA 0.255 4.423 4.170 -0.002 0.000 0.292 23 I C 0.917 177.060 176.117 0.043 0.000 1.064 23 I CA -0.539 60.723 61.300 -0.063 0.000 1.269 23 I CB 0.706 38.634 38.000 -0.120 0.000 1.418 23 I HN 0.596 nan 8.210 nan 0.000 0.485 24 E N 8.322 128.554 120.200 0.055 0.000 2.408 24 E HA 0.053 4.402 4.350 -0.002 0.000 0.259 24 E C -1.282 175.411 176.600 0.156 0.000 1.110 24 E CA -1.348 55.103 56.400 0.085 0.000 0.929 24 E CB 0.512 30.252 29.700 0.067 0.000 0.971 24 E HN 0.414 nan 8.360 nan 0.000 0.438 25 P HA -0.112 nan 4.420 nan 0.000 0.216 25 P C 0.214 177.507 177.300 -0.013 0.000 1.150 25 P CA 1.131 64.220 63.100 -0.017 0.000 0.837 25 P CB 0.289 31.967 31.700 -0.036 0.000 0.786 26 V N 1.693 121.658 119.914 0.084 0.000 2.349 26 V HA 0.279 4.397 4.120 -0.002 0.000 0.284 26 V C 0.453 176.652 176.094 0.175 0.000 1.014 26 V CA -0.698 61.684 62.300 0.137 0.000 0.826 26 V CB 1.455 33.362 31.823 0.140 0.000 1.009 26 V HN -0.095 nan 8.190 nan 0.000 0.431 27 I N 3.650 124.351 120.570 0.217 0.000 2.396 27 I HA 0.582 4.750 4.170 -0.002 0.000 0.292 27 I C 0.954 177.122 176.117 0.085 0.000 0.999 27 I CA -0.030 61.367 61.300 0.161 0.000 1.310 27 I CB 1.557 39.652 38.000 0.158 0.000 1.404 27 I HN 0.663 nan 8.210 nan 0.000 0.496 28 G N 5.144 113.966 108.800 0.037 0.000 2.416 28 G HA2 0.601 4.559 3.960 -0.002 0.000 0.324 28 G HA3 0.601 4.559 3.960 -0.002 0.000 0.324 28 G C -0.897 173.956 174.900 -0.078 0.000 1.194 28 G CA -0.383 44.623 45.100 -0.156 0.000 0.922 28 G HN 0.516 nan 8.290 nan 0.000 0.467 29 V N -0.336 119.479 119.914 -0.166 0.000 2.525 29 V HA 0.706 4.824 4.120 -0.002 0.000 0.299 29 V C -0.638 175.356 176.094 -0.167 0.000 1.034 29 V CA -1.596 60.614 62.300 -0.150 0.000 0.863 29 V CB 1.586 33.304 31.823 -0.175 0.000 0.999 29 V HN 0.546 nan 8.190 nan 0.000 0.423 30 K N 3.738 124.056 120.400 -0.136 0.000 2.262 30 K HA 0.659 4.977 4.320 -0.002 0.000 0.282 30 K C -0.934 175.617 176.600 -0.080 0.000 1.066 30 K CA -0.312 55.916 56.287 -0.097 0.000 0.901 30 K CB 1.276 33.727 32.500 -0.081 0.000 1.089 30 K HN 0.735 nan 8.250 nan 0.000 0.476 31 V N 5.435 125.332 119.914 -0.029 0.000 2.313 31 V HA 0.529 4.648 4.120 -0.002 0.000 0.278 31 V C 0.924 177.058 176.094 0.067 0.000 1.017 31 V CA 0.128 62.427 62.300 -0.003 0.000 0.823 31 V CB 0.160 31.982 31.823 -0.002 0.000 1.010 31 V HN 1.053 nan 8.190 nan 0.000 0.443 32 G N 5.325 114.126 108.800 0.002 0.000 2.556 32 G HA2 -0.305 3.653 3.960 -0.002 0.000 0.283 32 G HA3 -0.305 3.653 3.960 -0.002 0.000 0.283 32 G C 0.701 175.521 174.900 -0.132 0.000 1.177 32 G CA 0.656 45.735 45.100 -0.035 0.000 0.978 32 G HN 0.966 nan 8.290 nan 0.000 0.554 33 E N 0.050 120.049 120.200 -0.335 0.000 2.479 33 E HA 0.372 4.721 4.350 -0.002 0.000 0.193 33 E C 0.074 176.368 176.600 -0.510 0.000 1.049 33 E CA -0.188 55.943 56.400 -0.449 0.000 0.870 33 E CB 0.002 29.366 29.700 -0.560 0.000 0.944 33 E HN 0.371 nan 8.360 nan 0.000 0.492 34 F N 1.842 121.766 119.950 -0.043 0.000 2.385 34 F HA 0.450 4.975 4.527 -0.002 0.000 0.360 34 F C 0.289 176.044 175.800 -0.075 0.000 1.122 34 F CA -1.185 56.788 58.000 -0.044 0.000 1.090 34 F CB 1.429 40.404 39.000 -0.042 0.000 1.150 34 F HN -0.042 nan 8.300 nan 0.000 0.472 35 A N 3.663 126.535 122.820 0.087 0.000 2.350 35 A HA 0.493 4.812 4.320 -0.002 0.000 0.293 35 A C -0.523 176.989 177.584 -0.121 0.000 1.231 35 A CA -0.417 51.589 52.037 -0.050 0.000 0.883 35 A CB -0.441 18.547 19.000 -0.020 0.000 1.133 35 A HN 0.874 nan 8.150 nan 0.000 0.533 36 C N 2.355 121.508 119.300 -0.244 0.000 2.376 36 C HA 0.662 5.120 4.460 -0.002 0.000 0.335 36 C C 0.065 174.721 174.990 -0.556 0.000 1.229 36 C CA -0.443 58.413 59.018 -0.271 0.000 1.867 36 C CB 0.094 27.746 27.740 -0.147 0.000 2.319 36 C HN 0.930 nan 8.230 nan 0.000 0.515 37 H N 1.377 120.177 119.070 -0.450 0.000 2.489 37 H HA 0.689 5.243 4.556 -0.002 0.000 0.343 37 H C -0.513 174.590 175.328 -0.376 0.000 1.086 37 H CA -0.284 55.449 56.048 -0.525 0.000 1.198 37 H CB 0.860 30.014 29.762 -1.012 0.000 1.490 37 H HN 0.491 nan 8.280 nan 0.000 0.504 38 I N 2.165 122.742 120.570 0.012 0.000 2.465 38 I HA 0.485 4.653 4.170 -0.002 0.000 0.291 38 I C 0.017 176.312 176.117 0.296 0.000 1.014 38 I CA -0.405 60.999 61.300 0.174 0.000 1.093 38 I CB 2.054 40.185 38.000 0.219 0.000 1.267 38 I HN 0.526 nan 8.210 nan 0.000 0.431 39 T N 3.563 118.270 114.554 0.254 0.000 2.769 39 T HA 0.238 4.586 4.350 -0.002 0.000 0.306 39 T C -1.647 172.989 174.700 -0.108 0.000 1.400 39 T CA -0.601 61.491 62.100 -0.014 0.000 1.007 39 T CB 1.959 70.852 68.868 0.042 0.000 1.392 39 T HN 0.704 nan 8.240 nan 0.000 0.500 40 E N 2.017 121.965 120.200 -0.421 0.000 2.046 40 E HA 0.348 4.697 4.350 -0.002 0.000 0.279 40 E C -1.254 175.327 176.600 -0.032 0.000 0.989 40 E CA -0.524 55.752 56.400 -0.208 0.000 0.798 40 E CB 0.269 29.758 29.700 -0.351 0.000 1.086 40 E HN 0.591 nan 8.360 nan 0.000 0.399 41 H N 6.208 125.240 119.070 -0.063 0.000 3.240 41 H HA 0.263 4.818 4.556 -0.002 0.000 0.329 41 H C -2.876 172.423 175.328 -0.049 0.000 1.024 41 H CA -1.575 54.432 56.048 -0.069 0.000 1.487 41 H CB 1.647 31.355 29.762 -0.089 0.000 1.909 41 H HN 0.470 nan 8.280 nan 0.000 0.465 42 P HA 0.092 nan 4.420 nan 0.000 0.279 42 P C -0.154 177.058 177.300 -0.147 0.000 1.282 42 P CA -0.554 62.331 63.100 -0.358 0.000 0.788 42 P CB 1.460 32.989 31.700 -0.286 0.000 1.139 43 V N 0.069 119.903 119.914 -0.134 0.000 2.681 43 V HA 0.172 4.290 4.120 -0.002 0.000 0.306 43 V C 1.822 177.902 176.094 -0.024 0.000 1.077 43 V CA 2.123 64.382 62.300 -0.068 0.000 1.224 43 V CB -0.754 31.033 31.823 -0.059 0.000 0.879 43 V HN 1.121 nan 8.190 nan 0.000 0.494 44 G N 3.362 112.171 108.800 0.015 0.000 2.175 44 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.244 44 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.244 44 G C 0.007 174.952 174.900 0.075 0.000 0.982 44 G CA -0.020 45.110 45.100 0.049 0.000 0.641 44 G HN 0.624 nan 8.290 nan 0.000 0.527 45 Q N 0.005 119.849 119.800 0.073 0.000 2.356 45 Q HA 0.592 4.931 4.340 -0.002 0.000 0.270 45 Q C -0.411 175.676 176.000 0.146 0.000 1.058 45 Q CA -0.744 55.124 55.803 0.109 0.000 0.802 45 Q CB 2.139 30.935 28.738 0.096 0.000 1.303 45 Q HN 0.253 nan 8.270 nan 0.000 0.444 46 I N 3.513 124.196 120.570 0.189 0.000 2.297 46 I HA 0.250 4.419 4.170 -0.002 0.000 0.291 46 I C 0.201 176.459 176.117 0.235 0.000 1.033 46 I CA -0.450 60.992 61.300 0.235 0.000 1.253 46 I CB 0.538 38.692 38.000 0.256 0.000 1.396 46 I HN 0.495 nan 8.210 nan 0.000 0.476 50 T N 1.477 116.242 114.554 0.353 0.000 2.864 50 T HA 0.729 5.077 4.350 -0.002 0.000 0.299 50 T C -2.114 172.765 174.700 0.298 0.000 1.166 50 T CA -0.646 61.612 62.100 0.265 0.000 1.007 50 T CB 1.498 70.444 68.868 0.131 0.000 1.219 50 T HN 0.698 nan 8.240 nan 0.000 0.506 51 L N 5.204 126.584 121.223 0.263 0.000 2.283 51 L HA 0.480 4.819 4.340 -0.002 0.000 0.281 51 L C -1.768 175.202 176.870 0.166 0.000 1.033 51 L CA -1.532 53.435 54.840 0.212 0.000 0.848 51 L CB 0.824 43.002 42.059 0.198 0.000 1.226 51 L HN 0.486 nan 8.230 nan 0.000 0.429 52 P HA 0.335 nan 4.420 nan 0.000 0.278 52 P C -0.802 176.554 177.300 0.094 0.000 1.266 52 P CA -0.580 62.600 63.100 0.133 0.000 0.807 52 P CB 1.259 33.001 31.700 0.070 0.000 1.094 53 S N 0.435 116.199 115.700 0.106 0.000 2.438 53 S HA 0.422 4.891 4.470 -0.002 0.000 0.316 53 S C 0.128 174.774 174.600 0.078 0.000 1.084 53 S CA -0.601 57.646 58.200 0.079 0.000 1.107 53 S CB 0.019 63.260 63.200 0.068 0.000 0.981 53 S HN 0.251 nan 8.310 nan 0.000 0.466 54 L N 2.841 124.116 121.223 0.087 0.000 2.295 54 L HA 0.397 4.736 4.340 -0.002 0.000 0.285 54 L C -0.137 176.793 176.870 0.100 0.000 1.035 54 L CA -0.951 53.949 54.840 0.100 0.000 0.806 54 L CB 0.891 43.040 42.059 0.150 0.000 1.214 54 L HN 0.491 nan 8.230 nan 0.000 0.426 55 D N 3.349 123.800 120.400 0.084 0.000 2.389 55 D HA -0.035 4.604 4.640 -0.002 0.000 0.263 55 D C 0.769 177.117 176.300 0.080 0.000 1.255 55 D CA 0.132 54.176 54.000 0.073 0.000 0.914 55 D CB 0.795 41.633 40.800 0.064 0.000 1.116 55 D HN 0.455 nan 8.370 nan 0.000 0.502 56 N N 2.180 120.926 118.700 0.076 0.000 2.503 56 N HA -0.137 4.602 4.740 -0.002 0.000 0.189 56 N C 0.646 176.188 175.510 0.053 0.000 1.048 56 N CA 0.602 53.696 53.050 0.072 0.000 0.905 56 N CB 0.118 38.644 38.487 0.064 0.000 0.951 56 N HN 0.417 nan 8.380 nan 0.000 0.446 57 N N 0.874 119.603 118.700 0.048 0.000 2.336 57 N HA 0.008 4.747 4.740 -0.002 0.000 0.189 57 N C -0.450 175.084 175.510 0.039 0.000 1.113 57 N CA 0.228 53.300 53.050 0.037 0.000 0.858 57 N CB 0.421 38.928 38.487 0.033 0.000 0.970 57 N HN 0.169 nan 8.380 nan 0.000 0.471 58 D N 1.647 122.079 120.400 0.053 0.000 2.264 58 D HA 0.135 4.773 4.640 -0.002 0.000 0.250 58 D C 0.309 176.637 176.300 0.046 0.000 1.113 58 D CA 0.163 54.198 54.000 0.058 0.000 0.871 58 D CB 1.580 42.432 40.800 0.086 0.000 1.167 58 D HN 0.110 nan 8.370 nan 0.000 0.447 59 E N 0.940 121.160 120.200 0.033 0.000 2.371 59 E HA 0.034 4.383 4.350 -0.002 0.000 0.257 59 E C 1.403 178.018 176.600 0.024 0.000 1.134 59 E CA -0.480 55.931 56.400 0.018 0.000 0.919 59 E CB 1.294 30.998 29.700 0.007 0.000 1.025 59 E HN 0.385 nan 8.360 nan 0.000 0.438 60 K N 1.101 121.505 120.400 0.008 0.000 2.103 60 K HA -0.232 4.087 4.320 -0.002 0.000 0.207 60 K C 1.185 177.795 176.600 0.016 0.000 1.048 60 K CA 1.549 57.842 56.287 0.010 0.000 0.930 60 K CB -0.017 32.475 32.500 -0.013 0.000 0.716 60 K HN 0.263 nan 8.250 nan 0.000 0.444 61 E N 1.015 121.216 120.200 0.003 0.000 2.077 61 E HA -0.109 4.240 4.350 -0.002 0.000 0.193 61 E C 2.077 178.668 176.600 -0.014 0.000 0.989 61 E CA 1.970 58.365 56.400 -0.008 0.000 0.800 61 E CB -0.610 29.080 29.700 -0.016 0.000 0.746 61 E HN 0.378 nan 8.360 nan 0.000 0.452 62 T N 0.851 115.403 114.554 -0.003 0.000 2.777 62 T HA -0.054 4.294 4.350 -0.002 0.000 0.266 62 T C 1.848 176.568 174.700 0.033 0.000 1.040 62 T CA 0.819 62.910 62.100 -0.015 0.000 1.141 62 T CB -0.205 68.674 68.868 0.019 0.000 0.868 62 T HN 0.054 nan 8.240 nan 0.000 0.444 63 L N 0.364 121.657 121.223 0.118 0.000 2.056 63 L HA 0.020 4.358 4.340 -0.002 0.000 0.207 63 L C 2.416 179.394 176.870 0.181 0.000 1.078 63 L CA 1.058 56.038 54.840 0.233 0.000 0.749 63 L CB -0.546 41.612 42.059 0.165 0.000 0.901 63 L HN 0.246 nan 8.230 nan 0.000 0.433 64 L N -1.004 120.266 121.223 0.079 0.000 2.201 64 L HA -0.143 4.196 4.340 -0.002 0.000 0.212 64 L C 2.571 179.439 176.870 -0.002 0.000 1.105 64 L CA 0.602 55.468 54.840 0.045 0.000 0.775 64 L CB -0.379 41.693 42.059 0.022 0.000 0.913 64 L HN 0.177 nan 8.230 nan 0.000 0.440 65 S N -1.501 114.161 115.700 -0.063 0.000 2.442 65 S HA -0.138 4.330 4.470 -0.002 0.000 0.236 65 S C 1.713 176.202 174.600 -0.185 0.000 1.007 65 S CA 0.645 58.755 58.200 -0.151 0.000 0.965 65 S CB -0.360 62.713 63.200 -0.211 0.000 0.773 65 S HN 0.470 nan 8.310 nan 0.000 0.504 66 H N 1.232 120.278 119.070 -0.041 0.000 2.546 66 H HA 0.157 4.712 4.556 -0.003 0.000 0.277 66 H C 0.927 176.214 175.328 -0.067 0.000 1.004 66 H CA 0.695 56.714 56.048 -0.049 0.000 1.231 66 H CB 0.029 29.770 29.762 -0.034 0.000 1.382 66 H HN 0.320 nan 8.280 nan 0.000 0.580 67 N N 0.692 119.411 118.700 0.032 0.000 2.270 67 N HA 0.014 4.753 4.740 -0.002 0.000 0.198 67 N C 0.512 175.996 175.510 -0.043 0.000 1.117 67 N CA -0.143 52.900 53.050 -0.012 0.000 0.845 67 N CB 0.494 38.983 38.487 0.002 0.000 0.980 67 N HN 0.198 nan 8.380 nan 0.000 0.486 68 I N 2.106 122.615 120.570 -0.102 0.000 2.754 68 I HA 0.023 4.192 4.170 -0.002 0.000 0.285 68 I C 0.151 176.155 176.117 -0.189 0.000 1.166 68 I CA -0.817 60.351 61.300 -0.220 0.000 1.417 68 I CB 0.101 37.899 38.000 -0.337 0.000 1.382 68 I HN 0.000 nan 8.210 nan 0.000 0.588 69 F N 5.449 125.386 119.950 -0.022 0.000 2.545 69 F HA 0.530 5.056 4.527 -0.002 0.000 0.348 69 F C 0.504 176.293 175.800 -0.019 0.000 1.163 69 F CA -0.079 57.908 58.000 -0.022 0.000 1.331 69 F CB -0.362 38.629 39.000 -0.014 0.000 1.138 69 F HN 0.562 nan 8.300 nan 0.000 0.602 70 S N 1.195 117.025 115.700 0.217 0.000 2.720 70 S HA 0.285 4.753 4.470 -0.002 0.000 0.287 70 S C 0.271 174.953 174.600 0.136 0.000 1.168 70 S CA -0.332 57.947 58.200 0.130 0.000 0.832 70 S CB 1.454 64.676 63.200 0.038 0.000 1.166 70 S HN 0.888 nan 8.310 nan 0.000 0.493 71 Q N -0.161 119.692 119.800 0.088 0.000 2.436 71 Q HA 0.073 4.412 4.340 -0.002 0.000 0.209 71 Q C -0.339 175.688 176.000 0.045 0.000 0.965 71 Q CA 0.851 56.693 55.803 0.064 0.000 0.910 71 Q CB -0.311 28.455 28.738 0.047 0.000 0.980 71 Q HN 0.621 nan 8.270 nan 0.000 0.491 72 D N 1.622 122.047 120.400 0.041 0.000 2.412 72 D HA 0.102 4.740 4.640 -0.002 0.000 0.224 72 D C 0.981 177.298 176.300 0.029 0.000 1.093 72 D CA -0.586 53.431 54.000 0.029 0.000 0.850 72 D CB 1.021 41.833 40.800 0.020 0.000 1.046 72 D HN 0.394 nan 8.370 nan 0.000 0.507 73 I N 0.954 121.541 120.570 0.029 0.000 3.083 73 I HA -0.055 4.114 4.170 -0.002 0.000 0.273 73 I C 0.908 177.036 176.117 0.018 0.000 1.297 73 I CA 0.605 61.922 61.300 0.028 0.000 1.452 73 I CB 0.011 38.030 38.000 0.032 0.000 1.078 73 I HN 0.248 nan 8.210 nan 0.000 0.484 74 L N 1.118 122.351 121.223 0.017 0.000 2.607 74 L HA 0.218 4.557 4.340 -0.002 0.000 0.228 74 L C 1.085 177.942 176.870 -0.021 0.000 1.123 74 L CA -0.087 54.760 54.840 0.011 0.000 0.890 74 L CB -0.335 41.742 42.059 0.029 0.000 1.103 74 L HN 0.184 nan 8.230 nan 0.000 0.468 75 K N 3.322 123.705 120.400 -0.029 0.000 2.472 75 K HA 0.084 4.403 4.320 -0.002 0.000 0.280 75 K C -2.083 174.449 176.600 -0.113 0.000 1.028 75 K CA -1.284 54.972 56.287 -0.052 0.000 1.045 75 K CB 0.666 33.146 32.500 -0.033 0.000 0.902 75 K HN -0.112 nan 8.250 nan 0.000 0.478 76 P HA 0.102 nan 4.420 nan 0.000 0.274 76 P C -0.570 176.549 177.300 -0.302 0.000 1.237 76 P CA -0.343 62.621 63.100 -0.226 0.000 0.793 76 P CB 0.726 32.334 31.700 -0.154 0.000 0.977 77 I N 2.107 122.345 120.570 -0.554 0.000 2.377 77 I HA 0.243 4.412 4.170 -0.002 0.000 0.293 77 I C 0.393 176.313 176.117 -0.328 0.000 0.987 77 I CA -1.100 59.886 61.300 -0.523 0.000 1.185 77 I CB 1.034 38.492 38.000 -0.904 0.000 1.341 77 I HN 0.267 nan 8.210 nan 0.000 0.455 78 L N 7.299 128.456 121.223 -0.111 0.000 2.292 78 L HA 0.524 4.862 4.340 -0.002 0.000 0.284 78 L C 0.312 177.242 176.870 0.100 0.000 1.065 78 L CA 0.592 55.434 54.840 0.003 0.000 0.806 78 L CB 0.852 42.924 42.059 0.023 0.000 1.175 78 L HN 0.833 nan 8.230 nan 0.000 0.431 79 S N 4.065 119.863 115.700 0.163 0.000 2.794 79 S HA 0.596 5.065 4.470 -0.002 0.000 0.299 79 S C -1.402 173.316 174.600 0.197 0.000 1.179 79 S CA -0.868 57.465 58.200 0.222 0.000 0.838 79 S CB 1.236 64.624 63.200 0.314 0.000 1.206 79 S HN 0.716 nan 8.310 nan 0.000 0.523 80 W N 1.489 122.787 121.300 -0.003 0.000 2.702 80 W HA 0.372 5.030 4.660 -0.004 0.000 0.331 80 W C -1.329 175.107 176.519 -0.137 0.000 1.049 80 W CA -0.279 57.023 57.345 -0.071 0.000 1.230 80 W CB 2.024 31.460 29.460 -0.040 0.000 1.408 80 W HN 0.866 nan 8.180 nan 0.000 0.492 81 D N 4.024 124.099 120.400 -0.541 0.000 2.741 81 D HA -0.036 4.603 4.640 -0.002 0.000 0.233 81 D C 1.296 177.536 176.300 -0.101 0.000 1.160 81 D CA 0.247 53.999 54.000 -0.413 0.000 1.003 81 D CB 0.299 40.592 40.800 -0.845 0.000 1.064 81 D HN 0.462 nan 8.370 nan 0.000 0.503 82 E N 1.048 121.386 120.200 0.231 0.000 2.196 82 E HA -0.289 4.059 4.350 -0.002 0.000 0.222 82 E C 1.894 178.608 176.600 0.189 0.000 1.072 82 E CA 2.601 59.199 56.400 0.329 0.000 0.902 82 E CB -0.290 29.506 29.700 0.160 0.000 0.780 82 E HN 0.396 nan 8.360 nan 0.000 0.467 83 V N -1.975 117.987 119.914 0.080 0.000 2.229 83 V HA -0.032 4.087 4.120 -0.002 0.000 0.243 83 V C 2.326 178.470 176.094 0.083 0.000 1.042 83 V CA 2.255 64.591 62.300 0.060 0.000 1.000 83 V CB -1.625 30.209 31.823 0.017 0.000 0.637 83 V HN 0.299 nan 8.190 nan 0.000 0.446 84 G N 0.368 109.208 108.800 0.067 0.000 2.479 84 G HA2 0.137 4.096 3.960 -0.002 0.000 0.220 84 G HA3 0.137 4.096 3.960 -0.002 0.000 0.220 84 G C 1.371 176.450 174.900 0.299 0.000 1.115 84 G CA 0.877 46.099 45.100 0.202 0.000 0.757 84 G HN 1.921 nan 8.290 nan 0.000 0.560 85 G N 0.342 109.262 108.800 0.201 0.000 2.256 85 G HA2 -0.106 3.852 3.960 -0.002 0.000 0.272 85 G HA3 -0.106 3.852 3.960 -0.002 0.000 0.272 85 G C 0.030 175.034 174.900 0.173 0.000 1.076 85 G CA 0.581 45.864 45.100 0.305 0.000 0.882 85 G HN 1.571 nan 8.290 nan 0.000 0.497 86 H N -3.396 115.336 119.070 -0.564 0.000 3.003 86 H HA 0.615 5.170 4.556 -0.002 0.000 0.327 86 H C -3.502 170.990 175.328 -1.394 0.000 1.353 86 H CA -1.942 53.584 56.048 -0.871 0.000 1.142 86 H CB 0.646 30.182 29.762 -0.376 0.000 1.864 86 H HN 0.075 nan 8.280 nan 0.000 0.529 87 P HA 0.286 nan 4.420 nan 0.000 0.274 87 P C -0.580 176.488 177.300 -0.387 0.000 1.231 87 P CA -0.476 62.169 63.100 -0.759 0.000 0.790 87 P CB 1.068 32.570 31.700 -0.330 0.000 0.951 88 V N 2.888 122.677 119.914 -0.208 0.000 2.569 88 V HA 0.335 4.454 4.120 -0.002 0.000 0.301 88 V C -0.583 175.601 176.094 0.150 0.000 1.044 88 V CA -0.575 61.714 62.300 -0.018 0.000 0.874 88 V CB 1.765 33.520 31.823 -0.113 0.000 1.002 88 V HN 0.343 nan 8.190 nan 0.000 0.424 89 L N 6.976 128.313 121.223 0.190 0.000 2.307 89 L HA 0.867 5.205 4.340 -0.002 0.000 0.284 89 L C -0.930 176.111 176.870 0.286 0.000 1.023 89 L CA 0.055 54.977 54.840 0.137 0.000 0.810 89 L CB 1.269 43.343 42.059 0.024 0.000 1.231 89 L HN 0.803 nan 8.230 nan 0.000 0.423 90 W N 4.135 125.473 121.300 0.063 0.000 3.074 90 W HA 0.573 5.232 4.660 -0.001 0.000 0.332 90 W C -1.726 174.838 176.519 0.075 0.000 1.253 90 W CA -0.867 56.541 57.345 0.105 0.000 1.180 90 W CB 1.157 30.689 29.460 0.119 0.000 1.445 90 W HN 0.692 nan 8.180 nan 0.000 0.573 91 N N 1.164 120.055 118.700 0.320 0.000 2.647 91 N HA 0.758 5.497 4.740 -0.002 0.000 0.266 91 N C -1.590 174.158 175.510 0.397 0.000 1.373 91 N CA -0.932 52.214 53.050 0.159 0.000 0.807 91 N CB 2.580 41.083 38.487 0.026 0.000 1.513 91 N HN 0.739 nan 8.380 nan 0.000 0.505 92 R N -0.743 119.916 120.500 0.264 0.000 2.663 92 R HA 0.492 4.830 4.340 -0.002 0.000 0.267 92 R C -1.911 174.506 176.300 0.195 0.000 1.038 92 R CA -0.493 55.789 56.100 0.303 0.000 0.886 92 R CB 1.561 32.137 30.300 0.460 0.000 1.249 92 R HN 0.910 nan 8.270 nan 0.000 0.463 93 Q N 1.478 121.385 119.800 0.178 0.000 2.578 93 Q HA 0.505 4.844 4.340 -0.002 0.000 0.284 93 Q C -3.001 173.078 176.000 0.132 0.000 0.960 93 Q CA -2.248 53.637 55.803 0.136 0.000 0.809 93 Q CB 2.707 31.513 28.738 0.114 0.000 1.462 93 Q HN 0.348 nan 8.270 nan 0.000 0.392 94 P HA -0.002 nan 4.420 nan 0.000 0.268 94 P C 0.024 177.397 177.300 0.121 0.000 1.204 94 P CA -0.281 62.880 63.100 0.101 0.000 0.768 94 P CB 0.522 32.266 31.700 0.073 0.000 0.842 95 L N 4.035 125.344 121.223 0.144 0.000 2.291 95 L HA -0.083 4.256 4.340 -0.002 0.000 0.214 95 L C 1.324 178.314 176.870 0.199 0.000 1.120 95 L CA 1.770 56.735 54.840 0.208 0.000 0.799 95 L CB -1.019 41.168 42.059 0.213 0.000 0.925 95 L HN 0.339 nan 8.230 nan 0.000 0.446 96 N N -1.844 116.928 118.700 0.120 0.000 2.398 96 N HA -0.041 4.697 4.740 -0.002 0.000 0.188 96 N C 0.711 176.228 175.510 0.012 0.000 1.122 96 N CA 0.756 53.851 53.050 0.075 0.000 0.866 96 N CB -0.249 38.277 38.487 0.065 0.000 0.970 96 N HN 0.313 nan 8.380 nan 0.000 0.462 97 S N -0.767 114.939 115.700 0.010 0.000 2.809 97 S HA 0.355 4.824 4.470 -0.002 0.000 0.248 97 S C -0.163 174.417 174.600 -0.034 0.000 1.071 97 S CA -0.878 57.312 58.200 -0.016 0.000 1.059 97 S CB -0.519 62.686 63.200 0.008 0.000 0.923 97 S HN 0.108 nan 8.310 nan 0.000 0.516 98 L N 2.821 123.998 121.223 -0.076 0.000 2.418 98 L HA 0.531 4.870 4.340 -0.002 0.000 0.265 98 L C 0.318 177.107 176.870 -0.136 0.000 1.143 98 L CA -0.465 54.329 54.840 -0.077 0.000 0.809 98 L CB 0.537 42.565 42.059 -0.052 0.000 1.124 98 L HN 0.480 nan 8.230 nan 0.000 0.456 99 D N 0.389 120.749 120.400 -0.067 0.000 2.497 99 D HA 0.144 4.783 4.640 -0.002 0.000 0.243 99 D C 0.131 176.414 176.300 -0.030 0.000 1.039 99 D CA -0.689 53.273 54.000 -0.063 0.000 1.052 99 D CB 0.916 41.696 40.800 -0.032 0.000 1.344 99 D HN 0.354 nan 8.370 nan 0.000 0.553 100 N N 0.188 118.875 118.700 -0.022 0.000 2.132 100 N HA -0.163 4.576 4.740 -0.002 0.000 0.191 100 N C 0.766 176.294 175.510 0.030 0.000 1.015 100 N CA 1.245 54.299 53.050 0.007 0.000 0.864 100 N CB -0.267 38.217 38.487 -0.004 0.000 1.006 100 N HN 0.465 nan 8.380 nan 0.000 0.430 101 N N 0.021 118.734 118.700 0.021 0.000 2.236 101 N HA 0.132 4.871 4.740 -0.002 0.000 0.196 101 N C 1.137 176.701 175.510 0.090 0.000 1.114 101 N CA -0.057 53.018 53.050 0.042 0.000 0.859 101 N CB 0.417 38.900 38.487 -0.007 0.000 0.982 101 N HN 0.053 nan 8.380 nan 0.000 0.493 102 S N 1.567 117.311 115.700 0.073 0.000 2.365 102 S HA -0.066 4.403 4.470 -0.002 0.000 0.221 102 S C 2.026 176.696 174.600 0.117 0.000 1.037 102 S CA 1.023 59.272 58.200 0.083 0.000 1.060 102 S CB -0.226 63.012 63.200 0.063 0.000 0.974 102 S HN 0.292 nan 8.310 nan 0.000 0.427 103 L N -0.510 120.795 121.223 0.136 0.000 2.083 103 L HA -0.131 4.207 4.340 -0.002 0.000 0.209 103 L C 2.362 179.311 176.870 0.132 0.000 1.083 103 L CA 1.510 56.431 54.840 0.135 0.000 0.752 103 L CB -0.623 41.521 42.059 0.141 0.000 0.899 103 L HN 0.342 nan 8.230 nan 0.000 0.433 104 Y N 1.242 121.566 120.300 0.040 0.000 2.145 104 Y HA -0.265 4.283 4.550 -0.002 0.000 0.286 104 Y C 2.729 178.638 175.900 0.015 0.000 1.145 104 Y CA 2.111 60.223 58.100 0.020 0.000 1.148 104 Y CB -0.511 37.956 38.460 0.012 0.000 0.981 104 Y HN 0.068 nan 8.280 nan 0.000 0.507 105 T N 0.263 114.993 114.554 0.293 0.000 2.746 105 T HA -0.272 4.077 4.350 -0.002 0.000 0.267 105 T C 1.814 176.565 174.700 0.086 0.000 1.039 105 T CA 1.683 63.896 62.100 0.188 0.000 1.142 105 T CB -0.332 68.611 68.868 0.125 0.000 0.866 105 T HN 0.476 nan 8.240 nan 0.000 0.444 106 Q N 0.119 119.963 119.800 0.074 0.000 2.050 106 Q HA -0.115 4.224 4.340 -0.002 0.000 0.202 106 Q C 2.312 178.316 176.000 0.006 0.000 0.980 106 Q CA 1.213 57.046 55.803 0.050 0.000 0.840 106 Q CB -0.256 28.529 28.738 0.078 0.000 0.898 106 Q HN 0.375 nan 8.270 nan 0.000 0.424 107 L N 1.376 122.578 121.223 -0.035 0.000 2.083 107 L HA -0.048 4.291 4.340 -0.002 0.000 0.209 107 L C 1.173 177.961 176.870 -0.137 0.000 1.083 107 L CA 1.530 56.306 54.840 -0.105 0.000 0.752 107 L CB -0.532 41.416 42.059 -0.186 0.000 0.899 107 L HN 0.258 nan 8.230 nan 0.000 0.433 111 V N -0.774 119.000 119.914 -0.233 0.000 2.427 111 V HA -0.225 3.893 4.120 -0.002 0.000 0.248 111 V C 2.090 177.967 176.094 -0.361 0.000 1.051 111 V CA 2.330 64.394 62.300 -0.394 0.000 1.048 111 V CB -1.194 30.494 31.823 -0.226 0.000 0.666 111 V HN 0.716 nan 8.190 nan 0.000 0.456 112 Q N 1.257 120.945 119.800 -0.186 0.000 2.135 112 Q HA -0.102 4.236 4.340 -0.002 0.000 0.204 112 Q C 2.198 178.117 176.000 -0.137 0.000 0.981 112 Q CA 2.240 57.972 55.803 -0.118 0.000 0.856 112 Q CB -0.659 28.043 28.738 -0.060 0.000 0.902 112 Q HN 0.727 nan 8.270 nan 0.000 0.425 113 G N -0.096 108.609 108.800 -0.160 0.000 2.422 113 G HA2 -0.166 3.792 3.960 -0.002 0.000 0.218 113 G HA3 -0.166 3.792 3.960 -0.002 0.000 0.218 113 G C 1.404 176.173 174.900 -0.218 0.000 1.140 113 G CA 0.659 45.668 45.100 -0.152 0.000 0.775 113 G HN 0.476 nan 8.290 nan 0.000 0.545 114 A N 0.866 123.477 122.820 -0.348 0.000 1.969 114 A HA 0.055 4.374 4.320 -0.002 0.000 0.218 114 A C 2.130 179.552 177.584 -0.269 0.000 1.169 114 A CA 1.700 53.470 52.037 -0.445 0.000 0.635 114 A CB -0.252 18.126 19.000 -1.037 0.000 0.810 114 A HN 0.444 nan 8.150 nan 0.000 0.445 115 E N -0.346 119.716 120.200 -0.230 0.000 2.107 115 E HA -0.151 4.198 4.350 -0.002 0.000 0.191 115 E C 2.243 178.855 176.600 0.020 0.000 0.982 115 E CA 0.899 57.314 56.400 0.025 0.000 0.809 115 E CB -0.144 29.583 29.700 0.045 0.000 0.756 115 E HN 0.561 nan 8.360 nan 0.000 0.459 116 R N 0.622 121.105 120.500 -0.028 0.000 2.096 116 R HA -0.094 4.244 4.340 -0.002 0.000 0.235 116 R C 2.417 178.714 176.300 -0.005 0.000 1.127 116 R CA 0.944 57.051 56.100 0.011 0.000 0.968 116 R CB -0.319 29.999 30.300 0.031 0.000 0.861 116 R HN 0.160 nan 8.270 nan 0.000 0.440 117 L N 0.622 121.777 121.223 -0.114 0.000 2.083 117 L HA -0.195 4.144 4.340 -0.002 0.000 0.209 117 L C 2.148 179.017 176.870 -0.001 0.000 1.083 117 L CA 1.384 56.138 54.840 -0.144 0.000 0.752 117 L CB -0.351 41.597 42.059 -0.185 0.000 0.899 117 L HN 0.262 nan 8.230 nan 0.000 0.433 118 Q N -1.028 118.800 119.800 0.046 0.000 2.435 118 Q HA -0.078 4.260 4.340 -0.002 0.000 0.207 118 Q C 1.752 177.791 176.000 0.065 0.000 0.956 118 Q CA 1.054 56.901 55.803 0.073 0.000 0.917 118 Q CB 0.046 28.854 28.738 0.116 0.000 0.997 118 Q HN 0.408 nan 8.270 nan 0.000 0.497 119 T N 0.129 114.721 114.554 0.063 0.000 3.088 119 T HA -0.036 4.313 4.350 -0.002 0.000 0.259 119 T C 0.933 175.671 174.700 0.062 0.000 1.122 119 T CA 0.547 62.682 62.100 0.059 0.000 1.095 119 T CB 0.107 69.010 68.868 0.058 0.000 0.930 119 T HN 0.224 nan 8.240 nan 0.000 0.508 120 S N 2.626 118.371 115.700 0.075 0.000 2.835 120 S HA 0.425 4.893 4.470 -0.002 0.000 0.286 120 S C 0.041 174.679 174.600 0.063 0.000 1.194 120 S CA -0.801 57.447 58.200 0.079 0.000 1.031 120 S CB -0.145 63.131 63.200 0.127 0.000 1.216 120 S HN 0.215 nan 8.310 nan 0.000 0.502 121 S N 4.390 120.119 115.700 0.050 0.000 2.620 121 S HA 0.759 5.228 4.470 -0.002 0.000 0.244 121 S C -0.636 173.982 174.600 0.031 0.000 1.192 121 S CA -0.699 57.525 58.200 0.040 0.000 1.148 121 S CB -0.096 63.127 63.200 0.039 0.000 1.106 121 S HN 0.732 nan 8.310 nan 0.000 0.474 122 L N 0.000 121.240 121.223 0.028 0.000 2.949 122 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 122 L CA 0.000 54.853 54.840 0.021 0.000 0.813 122 L CB 0.000 42.071 42.059 0.020 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502