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 2rhk_1_C DATA FIRST_RESID 56 DATA SEQUENCE HHSHMSGEKT VVCKHWLRGL CKKGDQCEFL HEYDMTKMSE CYFYSKFGEC DATA SEQUENCE SNKECPFLHI DPE 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 56 H HA 0.000 nan 4.556 nan 0.000 0.296 56 H C 0.000 175.307 175.328 -0.035 0.000 0.993 56 H CA 0.000 56.071 56.048 0.038 0.000 1.023 56 H CB 0.000 29.768 29.762 0.009 0.000 1.292 57 H N 0.901 119.903 119.070 -0.114 0.000 3.017 57 H HA 0.268 4.822 4.556 -0.003 0.000 0.340 57 H C -0.842 174.398 175.328 -0.147 0.000 1.014 57 H CA -0.375 55.582 56.048 -0.151 0.000 1.341 57 H CB 2.744 32.349 29.762 -0.261 0.000 1.739 57 H HN 0.346 nan 8.280 nan 0.000 0.506 58 S N 1.883 117.554 115.700 -0.048 0.000 2.525 58 S HA 0.137 4.605 4.470 -0.003 0.000 0.278 58 S C 0.794 175.356 174.600 -0.062 0.000 1.234 58 S CA -0.418 57.772 58.200 -0.017 0.000 1.058 58 S CB 0.543 63.740 63.200 -0.005 0.000 0.983 58 S HN 0.627 nan 8.310 nan 0.000 0.495 59 H N 3.129 122.213 119.070 0.023 0.000 2.497 59 H HA 0.198 4.752 4.556 -0.003 0.000 0.282 59 H C 0.140 175.471 175.328 0.006 0.000 1.003 59 H CA 0.613 56.670 56.048 0.015 0.000 1.307 59 H CB 0.228 29.993 29.762 0.004 0.000 1.437 59 H HN 0.401 nan 8.280 nan 0.000 0.544 60 M N 0.734 120.399 119.600 0.109 0.000 2.318 60 M HA 0.074 4.552 4.480 -0.003 0.000 0.347 60 M C 1.647 177.961 176.300 0.024 0.000 1.175 60 M CA -0.134 55.198 55.300 0.053 0.000 1.075 60 M CB 1.503 34.125 32.600 0.037 0.000 1.614 60 M HN 0.018 nan 8.290 nan 0.000 0.456 61 S N 0.768 116.475 115.700 0.011 0.000 2.453 61 S HA 0.231 4.699 4.470 -0.003 0.000 0.231 61 S C 0.798 175.395 174.600 -0.006 0.000 1.005 61 S CA 0.584 58.784 58.200 0.000 0.000 0.949 61 S CB -0.061 63.137 63.200 -0.004 0.000 0.774 61 S HN 0.947 nan 8.310 nan 0.000 0.510 62 G N 0.099 108.895 108.800 -0.006 0.000 2.342 62 G HA2 0.515 4.474 3.960 -0.003 0.000 0.297 62 G HA3 0.515 4.474 3.960 -0.003 0.000 0.297 62 G C -2.175 172.718 174.900 -0.012 0.000 1.313 62 G CA -0.457 44.637 45.100 -0.010 0.000 0.830 62 G HN 0.481 nan 8.290 nan 0.000 0.506 63 E N -0.778 119.413 120.200 -0.015 0.000 2.412 63 E HA 0.517 4.865 4.350 -0.003 0.000 0.279 63 E C -1.239 175.348 176.600 -0.021 0.000 0.984 63 E CA -1.092 55.298 56.400 -0.018 0.000 0.788 63 E CB 1.888 31.582 29.700 -0.009 0.000 1.277 63 E HN 0.352 nan 8.360 nan 0.000 0.455 64 K N 1.081 121.465 120.400 -0.025 0.000 2.379 64 K HA 0.122 4.441 4.320 -0.003 0.000 0.284 64 K C 0.706 177.319 176.600 0.022 0.000 1.044 64 K CA 0.535 56.812 56.287 -0.016 0.000 0.974 64 K CB 0.799 33.285 32.500 -0.023 0.000 0.962 64 K HN 0.689 nan 8.250 nan 0.000 0.474 65 T N -1.378 113.205 114.554 0.049 0.000 3.065 65 T HA 0.065 4.413 4.350 -0.003 0.000 0.252 65 T C 0.522 175.284 174.700 0.103 0.000 1.099 65 T CA -0.253 61.885 62.100 0.063 0.000 1.063 65 T CB 0.309 69.211 68.868 0.057 0.000 0.948 65 T HN 0.299 nan 8.240 nan 0.000 0.506 66 V N 1.539 121.564 119.914 0.186 0.000 2.760 66 V HA 0.600 4.718 4.120 -0.003 0.000 0.309 66 V C -0.696 175.540 176.094 0.236 0.000 1.077 66 V CA -1.086 61.334 62.300 0.199 0.000 0.910 66 V CB 2.265 34.215 31.823 0.211 0.000 1.008 66 V HN 0.166 nan 8.190 nan 0.000 0.424 67 V N 5.279 125.281 119.914 0.146 0.000 2.740 67 V HA 0.102 4.220 4.120 -0.003 0.000 0.303 67 V C 0.792 176.991 176.094 0.175 0.000 1.054 67 V CA 0.020 62.424 62.300 0.172 0.000 1.106 67 V CB 1.144 33.068 31.823 0.168 0.000 0.957 67 V HN 1.084 nan 8.190 nan 0.000 0.486 68 C N 7.089 126.548 119.300 0.265 0.000 2.610 68 C HA 0.174 4.633 4.460 -0.003 0.000 0.382 68 C C 1.916 177.019 174.990 0.188 0.000 1.287 68 C CA -0.729 58.412 59.018 0.206 0.000 1.640 68 C CB -1.236 26.743 27.740 0.398 0.000 2.335 68 C HN 1.083 nan 8.230 nan 0.000 0.577 69 K N 3.211 123.597 120.400 -0.023 0.000 2.148 69 K HA -0.168 4.151 4.320 -0.003 0.000 0.204 69 K C 1.248 177.875 176.600 0.045 0.000 1.050 69 K CA 1.757 58.078 56.287 0.056 0.000 0.942 69 K CB -0.290 32.185 32.500 -0.041 0.000 0.724 69 K HN 0.908 nan 8.250 nan 0.000 0.446 70 H N -0.590 118.539 119.070 0.099 0.000 2.357 70 H HA -0.123 4.432 4.556 -0.002 0.000 0.301 70 H C 1.750 177.119 175.328 0.069 0.000 1.082 70 H CA 1.316 57.411 56.048 0.078 0.000 1.342 70 H CB -0.136 29.685 29.762 0.097 0.000 1.389 70 H HN 0.423 nan 8.280 nan 0.000 0.511 71 W N 1.754 123.057 121.300 0.005 0.000 2.363 71 W HA -0.154 4.503 4.660 -0.005 0.000 0.296 71 W C 1.456 177.924 176.519 -0.084 0.000 1.212 71 W CA 1.103 58.337 57.345 -0.185 0.000 1.260 71 W CB -0.447 28.620 29.460 -0.655 0.000 1.131 71 W HN 0.075 nan 8.180 nan 0.000 0.530 72 L N 0.631 121.744 121.223 -0.183 0.000 2.127 72 L HA -0.165 4.173 4.340 -0.003 0.000 0.211 72 L C 2.048 178.714 176.870 -0.341 0.000 1.089 72 L CA 1.468 56.075 54.840 -0.388 0.000 0.757 72 L CB -0.596 41.444 42.059 -0.032 0.000 0.899 72 L HN -0.061 nan 8.230 nan 0.000 0.434 73 R N -0.342 120.059 120.500 -0.166 0.000 2.507 73 R HA 0.211 4.549 4.340 -0.003 0.000 0.298 73 R C 0.965 177.198 176.300 -0.112 0.000 0.999 73 R CA 0.500 56.534 56.100 -0.111 0.000 1.082 73 R CB 0.530 30.825 30.300 -0.008 0.000 1.246 73 R HN 0.319 nan 8.270 nan 0.000 0.553 74 G N 1.559 110.245 108.800 -0.190 0.000 2.225 74 G HA2 -0.267 3.692 3.960 -0.003 0.000 0.267 74 G HA3 -0.267 3.692 3.960 -0.003 0.000 0.267 74 G C 0.382 175.269 174.900 -0.022 0.000 1.024 74 G CA 0.101 45.127 45.100 -0.123 0.000 0.784 74 G HN 0.367 nan 8.290 nan 0.000 0.507 75 L N -0.684 120.554 121.223 0.025 0.000 2.818 75 L HA 0.389 4.728 4.340 -0.003 0.000 0.243 75 L C 1.006 177.926 176.870 0.082 0.000 1.185 75 L CA -0.378 54.485 54.840 0.039 0.000 0.988 75 L CB 0.602 42.672 42.059 0.018 0.000 1.292 75 L HN 0.383 nan 8.230 nan 0.000 0.519 76 C N 0.292 119.685 119.300 0.156 0.000 2.441 76 C HA 0.434 4.892 4.460 -0.003 0.000 0.318 76 C C 0.999 176.144 174.990 0.258 0.000 1.222 76 C CA -0.560 58.602 59.018 0.239 0.000 1.474 76 C CB 1.213 29.176 27.740 0.371 0.000 2.125 76 C HN 0.259 nan 8.230 nan 0.000 0.479 77 K N 2.931 123.459 120.400 0.213 0.000 2.374 77 K HA 0.133 4.452 4.320 -0.003 0.000 0.202 77 K C 1.280 177.983 176.600 0.172 0.000 1.040 77 K CA 0.119 56.514 56.287 0.179 0.000 1.085 77 K CB 0.203 32.768 32.500 0.109 0.000 0.873 77 K HN 0.688 nan 8.250 nan 0.000 0.539 78 K N 0.909 121.431 120.400 0.203 0.000 2.439 78 K HA -0.019 4.300 4.320 -0.003 0.000 0.197 78 K C 1.140 177.742 176.600 0.004 0.000 1.041 78 K CA 0.603 56.952 56.287 0.103 0.000 0.970 78 K CB -0.114 32.446 32.500 0.099 0.000 0.773 78 K HN 0.261 nan 8.250 nan 0.000 0.479 79 G N 2.551 111.385 108.800 0.057 0.000 2.627 79 G HA2 -0.384 3.574 3.960 -0.003 0.000 0.312 79 G HA3 -0.384 3.574 3.960 -0.003 0.000 0.312 79 G C 0.358 175.036 174.900 -0.371 0.000 1.299 79 G CA 0.706 45.759 45.100 -0.079 0.000 0.989 79 G HN 0.267 nan 8.290 nan 0.000 0.547 80 D N 0.369 120.643 120.400 -0.209 0.000 2.265 80 D HA -0.015 4.623 4.640 -0.003 0.000 0.208 80 D C 2.549 178.728 176.300 -0.202 0.000 0.977 80 D CA 1.573 55.446 54.000 -0.212 0.000 0.871 80 D CB -0.154 40.577 40.800 -0.115 0.000 0.925 80 D HN 0.455 nan 8.370 nan 0.000 0.485 81 Q N -0.416 119.288 119.800 -0.159 0.000 2.444 81 Q HA 0.070 4.408 4.340 -0.003 0.000 0.206 81 Q C 0.418 176.342 176.000 -0.127 0.000 0.948 81 Q CA -0.126 55.606 55.803 -0.117 0.000 0.946 81 Q CB -0.104 28.595 28.738 -0.065 0.000 1.027 81 Q HN 0.214 nan 8.270 nan 0.000 0.513 82 C N 0.586 119.768 119.300 -0.197 0.000 2.689 82 C HA 0.025 4.484 4.460 -0.003 0.000 0.409 82 C C 2.106 177.005 174.990 -0.152 0.000 1.293 82 C CA -0.296 58.654 59.018 -0.112 0.000 2.136 82 C CB 0.545 28.249 27.740 -0.060 0.000 2.719 82 C HN 0.683 nan 8.230 nan 0.000 0.644 83 E N 1.379 121.462 120.200 -0.195 0.000 2.204 83 E HA -0.063 4.286 4.350 -0.003 0.000 0.194 83 E C -0.177 176.054 176.600 -0.615 0.000 0.989 83 E CA 1.003 57.125 56.400 -0.462 0.000 0.824 83 E CB 0.115 29.397 29.700 -0.697 0.000 0.756 83 E HN 0.707 nan 8.360 nan 0.000 0.477 84 F N 0.033 120.006 119.950 0.037 0.000 2.497 84 F HA 0.292 4.819 4.527 -0.001 0.000 0.331 84 F C 0.102 175.927 175.800 0.043 0.000 1.060 84 F CA -1.408 56.627 58.000 0.058 0.000 0.989 84 F CB 0.735 39.803 39.000 0.113 0.000 1.245 84 F HN -0.150 nan 8.300 nan 0.000 0.486 85 L N 1.965 123.320 121.223 0.220 0.000 2.410 85 L HA 0.121 4.460 4.340 -0.003 0.000 0.273 85 L C 0.166 177.021 176.870 -0.025 0.000 1.152 85 L CA 0.341 55.208 54.840 0.045 0.000 0.855 85 L CB -0.126 41.941 42.059 0.013 0.000 1.129 85 L HN 0.547 nan 8.230 nan 0.000 0.463 86 H N 4.597 123.333 119.070 -0.558 0.000 2.579 86 H HA 0.323 4.878 4.556 -0.002 0.000 0.289 86 H C -0.692 173.673 175.328 -1.604 0.000 1.270 86 H CA -0.462 54.728 56.048 -1.431 0.000 1.060 86 H CB 0.369 29.391 29.762 -1.233 0.000 1.554 86 H HN 0.545 nan 8.280 nan 0.000 0.515 87 E N 0.646 120.365 120.200 -0.800 0.000 2.383 87 E HA 0.050 4.398 4.350 -0.003 0.000 0.275 87 E C -1.342 175.349 176.600 0.152 0.000 0.918 87 E CA -1.043 55.221 56.400 -0.227 0.000 0.764 87 E CB 2.144 31.793 29.700 -0.086 0.000 1.252 87 E HN 0.247 nan 8.360 nan 0.000 0.449 88 Y N 2.183 122.659 120.300 0.293 0.000 2.556 88 Y HA 0.178 4.721 4.550 -0.012 0.000 0.352 88 Y C -0.533 175.430 175.900 0.104 0.000 1.006 88 Y CA -0.325 57.921 58.100 0.243 0.000 1.277 88 Y CB 0.252 38.829 38.460 0.195 0.000 1.136 88 Y HN 0.167 nan 8.280 nan 0.000 0.523 89 D N 7.109 127.219 120.400 -0.482 0.000 2.464 89 D HA 0.083 4.721 4.640 -0.003 0.000 0.243 89 D C 0.931 176.887 176.300 -0.574 0.000 1.104 89 D CA -0.452 53.298 54.000 -0.416 0.000 0.883 89 D CB 0.683 41.374 40.800 -0.181 0.000 1.050 89 D HN 0.804 nan 8.370 nan 0.000 0.524 90 M N 1.586 120.765 119.600 -0.701 0.000 2.623 90 M HA -0.101 4.377 4.480 -0.003 0.000 0.258 90 M C 0.983 177.149 176.300 -0.224 0.000 1.067 90 M CA 1.551 56.572 55.300 -0.465 0.000 1.068 90 M CB -0.525 31.938 32.600 -0.229 0.000 1.409 90 M HN 0.189 nan 8.290 nan 0.000 0.504 91 T N -2.948 111.498 114.554 -0.180 0.000 3.086 91 T HA 0.224 4.573 4.350 -0.003 0.000 0.250 91 T C 1.037 175.695 174.700 -0.071 0.000 1.074 91 T CA -0.160 61.881 62.100 -0.099 0.000 0.988 91 T CB 0.017 68.842 68.868 -0.072 0.000 0.988 91 T HN 0.583 nan 8.240 nan 0.000 0.530 92 K N 0.832 121.179 120.400 -0.088 0.000 2.646 92 K HA 0.363 4.681 4.320 -0.003 0.000 0.206 92 K C -0.235 176.366 176.600 0.003 0.000 1.069 92 K CA -0.428 55.842 56.287 -0.028 0.000 1.067 92 K CB 0.465 32.954 32.500 -0.018 0.000 0.807 92 K HN 0.271 nan 8.250 nan 0.000 0.482 93 M N 1.650 121.241 119.600 -0.014 0.000 2.242 93 M HA 0.104 4.582 4.480 -0.003 0.000 0.344 93 M C 0.933 177.324 176.300 0.152 0.000 1.140 93 M CA 0.197 55.531 55.300 0.056 0.000 1.160 93 M CB 0.910 33.483 32.600 -0.046 0.000 1.491 93 M HN 0.125 nan 8.290 nan 0.000 0.459 94 S N 1.159 117.014 115.700 0.259 0.000 2.617 94 S HA 0.229 4.698 4.470 -0.003 0.000 0.259 94 S C -0.040 174.706 174.600 0.244 0.000 1.301 94 S CA -0.812 57.499 58.200 0.185 0.000 0.984 94 S CB 0.768 64.000 63.200 0.054 0.000 0.954 94 S HN 0.662 nan 8.310 nan 0.000 0.572 95 E N -0.809 119.470 120.200 0.132 0.000 2.373 95 E HA 0.153 4.502 4.350 -0.003 0.000 0.267 95 E C -0.563 176.116 176.600 0.131 0.000 1.032 95 E CA -0.715 55.772 56.400 0.144 0.000 0.889 95 E CB 0.685 30.439 29.700 0.091 0.000 0.984 95 E HN 0.704 nan 8.360 nan 0.000 0.425 96 C N 6.350 125.801 119.300 0.251 0.000 2.624 96 C HA 0.077 4.535 4.460 -0.003 0.000 0.397 96 C C 1.366 176.455 174.990 0.165 0.000 1.331 96 C CA -0.437 58.739 59.018 0.262 0.000 1.716 96 C CB -1.346 26.723 27.740 0.548 0.000 2.452 96 C HN 0.999 nan 8.230 nan 0.000 0.586 97 Y N 4.562 124.805 120.300 -0.095 0.000 2.165 97 Y HA -0.105 4.442 4.550 -0.005 0.000 0.286 97 Y C 1.572 177.373 175.900 -0.164 0.000 1.155 97 Y CA 2.206 60.178 58.100 -0.212 0.000 1.164 97 Y CB -0.310 37.882 38.460 -0.446 0.000 0.978 97 Y HN 0.779 nan 8.280 nan 0.000 0.513 98 F N -1.828 118.316 119.950 0.323 0.000 2.146 98 F HA -0.179 4.345 4.527 -0.004 0.000 0.298 98 F C 2.227 178.143 175.800 0.193 0.000 1.096 98 F CA 1.644 59.829 58.000 0.308 0.000 1.275 98 F CB -1.305 37.803 39.000 0.179 0.000 1.008 98 F HN 0.068 nan 8.300 nan 0.000 0.480 99 Y N -0.054 120.343 120.300 0.162 0.000 2.274 99 Y HA -0.231 4.322 4.550 0.005 0.000 0.290 99 Y C 2.747 178.638 175.900 -0.015 0.000 1.145 99 Y CA 1.527 59.610 58.100 -0.028 0.000 1.203 99 Y CB -0.444 37.856 38.460 -0.266 0.000 0.984 99 Y HN 0.067 nan 8.280 nan 0.000 0.533 100 S N -0.382 115.363 115.700 0.074 0.000 2.357 100 S HA -0.127 4.342 4.470 -0.003 0.000 0.221 100 S C 1.995 176.461 174.600 -0.224 0.000 1.031 100 S CA 1.310 59.468 58.200 -0.071 0.000 0.982 100 S CB -0.124 63.002 63.200 -0.123 0.000 0.853 100 S HN 0.330 nan 8.310 nan 0.000 0.458 101 K N -0.094 120.101 120.400 -0.342 0.000 2.243 101 K HA 0.157 4.476 4.320 -0.003 0.000 0.201 101 K C 1.134 177.414 176.600 -0.534 0.000 1.051 101 K CA 0.729 56.720 56.287 -0.494 0.000 0.970 101 K CB -0.365 31.698 32.500 -0.730 0.000 0.755 101 K HN 0.509 nan 8.250 nan 0.000 0.465 102 F N -0.227 119.640 119.950 -0.139 0.000 2.706 102 F HA 0.237 4.762 4.527 -0.003 0.000 0.308 102 F C 1.243 176.928 175.800 -0.192 0.000 1.095 102 F CA 0.252 58.196 58.000 -0.093 0.000 1.244 102 F CB 0.575 39.592 39.000 0.029 0.000 1.063 102 F HN 0.161 nan 8.300 nan 0.000 0.582 103 G N 1.429 110.100 108.800 -0.215 0.000 2.153 103 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.252 103 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.252 103 G C -0.067 174.429 174.900 -0.673 0.000 0.994 103 G CA 0.563 45.358 45.100 -0.509 0.000 0.698 103 G HN 0.516 nan 8.290 nan 0.000 0.521 104 E N -2.370 117.567 120.200 -0.439 0.000 2.409 104 E HA 0.590 4.938 4.350 -0.003 0.000 0.280 104 E C -0.918 175.702 176.600 0.033 0.000 1.079 104 E CA -0.718 55.571 56.400 -0.186 0.000 0.840 104 E CB 1.138 30.800 29.700 -0.063 0.000 1.309 104 E HN 0.921 nan 8.360 nan 0.000 0.447 105 C N 0.994 120.353 119.300 0.099 0.000 2.782 105 C HA 0.544 5.002 4.460 -0.003 0.000 0.328 105 C C 0.622 175.664 174.990 0.086 0.000 1.145 105 C CA -0.193 58.895 59.018 0.116 0.000 1.358 105 C CB 1.531 29.379 27.740 0.179 0.000 1.841 105 C HN 0.807 nan 8.230 nan 0.000 0.477 106 S N 2.660 118.364 115.700 0.008 0.000 2.562 106 S HA 0.023 4.491 4.470 -0.003 0.000 0.221 106 S C 0.512 175.130 174.600 0.030 0.000 0.975 106 S CA 0.341 58.537 58.200 -0.007 0.000 0.918 106 S CB -0.394 62.757 63.200 -0.082 0.000 0.772 106 S HN 0.772 nan 8.310 nan 0.000 0.531 107 N N 2.233 120.981 118.700 0.081 0.000 2.437 107 N HA 0.181 4.919 4.740 -0.003 0.000 0.243 107 N C 0.580 176.149 175.510 0.098 0.000 1.041 107 N CA -0.059 53.041 53.050 0.083 0.000 0.940 107 N CB 0.554 39.107 38.487 0.110 0.000 1.133 107 N HN 0.096 nan 8.380 nan 0.000 0.506 108 K N 1.812 122.247 120.400 0.059 0.000 2.211 108 K HA -0.135 4.183 4.320 -0.003 0.000 0.204 108 K C 0.029 176.647 176.600 0.031 0.000 1.047 108 K CA 1.226 57.544 56.287 0.051 0.000 0.935 108 K CB 0.278 32.795 32.500 0.028 0.000 0.728 108 K HN 0.480 nan 8.250 nan 0.000 0.452 109 E N 0.055 120.267 120.200 0.019 0.000 2.496 109 E HA 0.051 4.399 4.350 -0.003 0.000 0.202 109 E C -0.836 175.752 176.600 -0.019 0.000 1.021 109 E CA -0.207 56.186 56.400 -0.011 0.000 1.015 109 E CB 0.097 29.783 29.700 -0.023 0.000 1.102 109 E HN 0.163 nan 8.360 nan 0.000 0.452 110 C N 2.739 122.050 119.300 0.018 0.000 2.590 110 C HA 0.053 4.511 4.460 -0.003 0.000 0.411 110 C C -0.756 174.165 174.990 -0.115 0.000 1.420 110 C CA -0.946 58.094 59.018 0.036 0.000 1.643 110 C CB 0.398 28.247 27.740 0.183 0.000 2.528 110 C HN 0.408 nan 8.230 nan 0.000 0.606 111 P HA 0.122 nan 4.420 nan 0.000 0.257 111 P C -0.075 176.982 177.300 -0.404 0.000 1.241 111 P CA 0.369 63.274 63.100 -0.324 0.000 0.816 111 P CB 0.094 31.567 31.700 -0.379 0.000 1.150 112 F N 0.520 120.464 119.950 -0.009 0.000 2.370 112 F HA 0.259 4.787 4.527 0.003 0.000 0.324 112 F C 1.387 177.148 175.800 -0.065 0.000 1.116 112 F CA -1.108 56.900 58.000 0.013 0.000 1.123 112 F CB 0.172 39.234 39.000 0.104 0.000 1.238 112 F HN -0.333 nan 8.300 nan 0.000 0.536 113 L N 2.671 124.005 121.223 0.185 0.000 2.499 113 L HA 0.055 4.393 4.340 -0.003 0.000 0.273 113 L C -0.173 176.795 176.870 0.163 0.000 1.195 113 L CA 0.365 55.253 54.840 0.080 0.000 0.882 113 L CB -0.222 41.892 42.059 0.092 0.000 1.133 113 L HN 0.588 nan 8.230 nan 0.000 0.483 114 H N 4.832 123.800 119.070 -0.169 0.000 2.683 114 H HA 0.413 4.968 4.556 -0.001 0.000 0.270 114 H C -0.403 174.736 175.328 -0.315 0.000 1.201 114 H CA -0.626 55.088 56.048 -0.556 0.000 1.277 114 H CB 0.801 29.859 29.762 -1.173 0.000 1.400 114 H HN 0.462 nan 8.280 nan 0.000 0.504 115 I N 3.527 124.188 120.570 0.151 0.000 2.321 115 I HA 0.065 4.234 4.170 -0.003 0.000 0.291 115 I C 0.075 176.373 176.117 0.302 0.000 0.998 115 I CA -0.622 60.784 61.300 0.176 0.000 1.227 115 I CB 1.073 39.148 38.000 0.126 0.000 1.368 115 I HN 0.481 nan 8.210 nan 0.000 0.466 116 D N 7.839 128.392 120.400 0.255 0.000 2.339 116 D HA 0.203 4.841 4.640 -0.003 0.000 0.245 116 D C -2.123 174.240 176.300 0.105 0.000 1.115 116 D CA -0.990 53.141 54.000 0.218 0.000 0.917 116 D CB 0.672 41.577 40.800 0.174 0.000 1.192 116 D HN 0.231 nan 8.370 nan 0.000 0.428 117 P HA -0.002 nan 4.420 nan 0.000 0.257 117 P C 0.024 177.338 177.300 0.025 0.000 1.189 117 P CA 0.464 63.575 63.100 0.020 0.000 0.780 117 P CB 0.517 32.212 31.700 -0.008 0.000 0.772 118 E N 0.000 120.214 120.200 0.023 0.000 2.725 118 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 118 E CA 0.000 56.413 56.400 0.021 0.000 0.976 118 E CB 0.000 29.714 29.700 0.023 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440