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 2ret_1_C DATA FIRST_RESID 30 DATA SEQUENCE TVGYLEQKXF AAXVADNQXA XVXLNPKXLK ASNGEEELAG QTWYWKVAPV DATA SEQUENCE ATXQPLLKAF DVSVAATTQA SPIITVRSYV AS 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 30 T HA 0.000 nan 4.350 nan 0.000 0.228 30 T C 0.000 174.794 174.700 0.156 0.000 1.109 30 T CA 0.000 62.179 62.100 0.132 0.000 1.349 30 T CB 0.000 68.921 68.868 0.088 0.000 0.612 31 V N 1.933 121.899 119.914 0.085 0.000 2.407 31 V HA 0.180 4.300 4.120 0.000 0.000 0.248 31 V C 2.570 178.687 176.094 0.039 0.000 1.055 31 V CA 3.126 65.453 62.300 0.046 0.000 1.049 31 V CB -0.894 30.947 31.823 0.030 0.000 0.662 31 V HN 0.690 nan 8.190 nan 0.000 0.455 32 G N -1.452 107.395 108.800 0.078 0.000 2.408 32 G HA2 -0.336 3.624 3.960 0.000 0.000 0.217 32 G HA3 -0.336 3.624 3.960 0.000 0.000 0.217 32 G C 1.500 176.468 174.900 0.113 0.000 1.150 32 G CA 1.132 46.285 45.100 0.089 0.000 0.776 32 G HN 0.699 nan 8.290 nan 0.000 0.542 33 Y N 1.145 121.460 120.300 0.026 0.000 2.200 33 Y HA 0.056 4.606 4.550 0.000 0.000 0.290 33 Y C 2.397 178.297 175.900 0.001 0.000 1.137 33 Y CA 1.162 59.278 58.100 0.028 0.000 1.163 33 Y CB -0.304 38.168 38.460 0.020 0.000 0.988 33 Y HN 0.097 nan 8.280 nan 0.000 0.518 34 L N 0.244 121.260 121.223 -0.344 0.000 2.093 34 L HA -0.174 4.166 4.340 0.000 0.000 0.208 34 L C 2.394 179.027 176.870 -0.396 0.000 1.085 34 L CA 1.645 56.205 54.840 -0.465 0.000 0.755 34 L CB -0.565 41.373 42.059 -0.202 0.000 0.904 34 L HN 0.289 nan 8.230 nan 0.000 0.435 35 E N -0.355 119.669 120.200 -0.294 0.000 2.038 35 E HA -0.257 4.093 4.350 0.000 0.000 0.195 35 E C 2.306 178.703 176.600 -0.338 0.000 1.000 35 E CA 1.169 57.314 56.400 -0.425 0.000 0.803 35 E CB -0.050 29.558 29.700 -0.154 0.000 0.750 35 E HN 0.427 nan 8.360 nan 0.000 0.448 36 Q N 1.013 120.786 119.800 -0.044 0.000 2.096 36 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 36 Q C 1.209 177.187 176.000 -0.036 0.000 0.982 36 Q CA 1.047 56.971 55.803 0.202 0.000 0.850 36 Q CB -0.315 28.574 28.738 0.252 0.000 0.901 36 Q HN 0.135 nan 8.270 nan 0.000 0.422 40 A N 1.053 123.362 122.820 -0.851 0.000 1.933 40 A HA 0.366 4.686 4.320 0.000 0.000 0.218 40 A C 1.666 179.011 177.584 -0.399 0.000 1.175 40 A CA 1.331 52.847 52.037 -0.869 0.000 0.628 40 A CB -1.041 17.658 19.000 -0.501 0.000 0.814 40 A HN 0.310 nan 8.150 nan 0.000 0.444 44 A N 0.729 123.469 122.820 -0.134 0.000 1.873 44 A HA -0.269 4.051 4.320 0.000 0.000 0.218 44 A C 1.696 179.229 177.584 -0.085 0.000 1.193 44 A CA 2.677 54.664 52.037 -0.082 0.000 0.629 44 A CB -0.637 18.331 19.000 -0.054 0.000 0.826 44 A HN 0.591 nan 8.150 nan 0.000 0.447 45 D N 0.073 120.422 120.400 -0.085 0.000 2.104 45 D HA -0.141 4.499 4.640 0.000 0.000 0.194 45 D C 1.702 177.948 176.300 -0.090 0.000 0.994 45 D CA 1.418 55.377 54.000 -0.068 0.000 0.830 45 D CB -0.460 40.303 40.800 -0.062 0.000 0.959 45 D HN 0.403 nan 8.370 nan 0.000 0.452 46 N N 0.658 119.283 118.700 -0.126 0.000 2.120 46 N HA -0.088 4.652 4.740 0.000 0.000 0.188 46 N C 0.998 176.369 175.510 -0.231 0.000 1.024 46 N CA 0.703 53.662 53.050 -0.153 0.000 0.852 46 N CB -0.110 38.283 38.487 -0.156 0.000 1.003 46 N HN 0.281 nan 8.380 nan 0.000 0.424 54 N N 0.538 119.196 118.700 -0.070 0.000 2.751 54 N HA 0.287 5.027 4.740 0.000 0.000 0.238 54 N C -2.278 173.187 175.510 -0.075 0.000 1.351 54 N CA -0.813 52.204 53.050 -0.056 0.000 0.751 54 N CB 1.609 40.069 38.487 -0.044 0.000 1.342 54 N HN -0.042 nan 8.380 nan 0.000 0.540 55 P HA 0.136 nan 4.420 nan 0.000 0.245 55 P C 0.522 177.800 177.300 -0.036 0.000 1.206 55 P CA 0.535 63.590 63.100 -0.076 0.000 0.781 55 P CB 0.279 31.958 31.700 -0.034 0.000 0.994 59 K N 3.098 123.489 120.400 -0.015 0.000 2.512 59 K HA 0.944 5.264 4.320 0.000 0.000 0.263 59 K C -0.481 176.138 176.600 0.031 0.000 0.966 59 K CA -0.791 55.503 56.287 0.012 0.000 0.851 59 K CB 2.062 34.569 32.500 0.012 0.000 1.395 59 K HN 0.527 nan 8.250 nan 0.000 0.440 60 A N 1.315 124.160 122.820 0.042 0.000 2.524 60 A HA 0.394 4.714 4.320 0.000 0.000 0.250 60 A C -0.005 177.617 177.584 0.063 0.000 1.078 60 A CA 0.499 52.571 52.037 0.058 0.000 0.761 60 A CB -0.651 18.376 19.000 0.045 0.000 1.012 60 A HN 0.845 nan 8.150 nan 0.000 0.500 61 S N 1.815 117.577 115.700 0.104 0.000 2.656 61 S HA 0.836 5.306 4.470 0.000 0.000 0.273 61 S C -0.893 173.748 174.600 0.068 0.000 1.168 61 S CA -0.438 57.822 58.200 0.101 0.000 0.817 61 S CB 1.546 64.848 63.200 0.171 0.000 1.146 61 S HN 1.391 nan 8.310 nan 0.000 0.475 62 N N -1.264 117.303 118.700 -0.222 0.000 3.046 62 N HA 0.825 5.565 4.740 0.000 0.000 0.243 62 N C -0.412 174.325 175.510 -1.287 0.000 1.452 62 N CA -0.571 52.016 53.050 -0.772 0.000 0.882 62 N CB 0.905 39.178 38.487 -0.357 0.000 1.425 62 N HN 1.202 nan 8.380 nan 0.000 0.517 63 G N -0.840 106.855 108.800 -1.842 0.000 2.428 63 G HA2 0.529 4.489 3.960 0.000 0.000 0.304 63 G HA3 0.529 4.489 3.960 0.000 0.000 0.304 63 G C -2.062 172.245 174.900 -0.989 0.000 1.303 63 G CA -0.775 43.529 45.100 -1.327 0.000 0.825 63 G HN 0.637 nan 8.290 nan 0.000 0.484 64 E N -0.124 119.852 120.200 -0.374 0.000 2.246 64 E HA 0.457 4.807 4.350 0.000 0.000 0.266 64 E C -1.222 175.441 176.600 0.104 0.000 0.880 64 E CA -0.558 55.716 56.400 -0.211 0.000 0.762 64 E CB 2.998 32.514 29.700 -0.306 0.000 1.180 64 E HN 0.459 nan 8.360 nan 0.000 0.416 65 E N 2.586 122.911 120.200 0.209 0.000 2.210 65 E HA 0.192 4.542 4.350 0.000 0.000 0.266 65 E C -1.258 175.447 176.600 0.174 0.000 0.883 65 E CA -0.738 55.795 56.400 0.222 0.000 0.761 65 E CB 1.401 31.258 29.700 0.261 0.000 1.156 65 E HN 0.368 nan 8.360 nan 0.000 0.412 66 E N 4.422 124.681 120.200 0.099 0.000 2.194 66 E HA 0.416 4.766 4.350 0.000 0.000 0.284 66 E C -1.628 175.044 176.600 0.119 0.000 1.035 66 E CA -0.360 56.083 56.400 0.072 0.000 0.836 66 E CB 0.795 30.499 29.700 0.006 0.000 1.070 66 E HN 0.459 nan 8.360 nan 0.000 0.401 67 L N 3.861 125.207 121.223 0.204 0.000 2.526 67 L HA 0.581 4.921 4.340 0.000 0.000 0.263 67 L C -0.588 176.303 176.870 0.035 0.000 0.943 67 L CA -0.007 54.903 54.840 0.116 0.000 0.859 67 L CB 1.582 43.707 42.059 0.110 0.000 1.313 67 L HN 0.780 nan 8.230 nan 0.000 0.406 68 A N 3.316 126.001 122.820 -0.225 0.000 2.783 68 A HA 0.031 4.351 4.320 0.000 0.000 0.292 68 A C 1.367 178.861 177.584 -0.149 0.000 1.495 68 A CA 1.459 53.268 52.037 -0.380 0.000 0.787 68 A CB -2.303 15.996 19.000 -1.169 0.000 1.017 68 A HN 2.513 nan 8.150 nan 0.000 0.516 69 G N -2.438 106.311 108.800 -0.086 0.000 2.162 69 G HA2 -0.211 3.749 3.960 0.000 0.000 0.260 69 G HA3 -0.211 3.749 3.960 0.000 0.000 0.260 69 G C -0.042 174.805 174.900 -0.088 0.000 0.976 69 G CA 1.370 46.431 45.100 -0.064 0.000 0.655 69 G HN 1.851 nan 8.290 nan 0.000 0.533 70 Q N 0.015 119.739 119.800 -0.127 0.000 2.394 70 Q HA 0.615 4.955 4.340 0.000 0.000 0.273 70 Q C -0.588 175.173 176.000 -0.398 0.000 1.089 70 Q CA -0.488 55.125 55.803 -0.316 0.000 0.812 70 Q CB 1.435 29.849 28.738 -0.540 0.000 1.353 70 Q HN 0.164 nan 8.270 nan 0.000 0.438 71 T N 2.801 117.114 114.554 -0.402 0.000 2.780 71 T HA 0.320 4.670 4.350 0.000 0.000 0.294 71 T C -1.164 173.202 174.700 -0.557 0.000 0.949 71 T CA -0.076 61.790 62.100 -0.390 0.000 1.074 71 T CB 0.116 68.774 68.868 -0.351 0.000 0.910 71 T HN 0.348 nan 8.240 nan 0.000 0.501 72 W N 2.202 123.363 121.300 -0.231 0.000 2.573 72 W HA 0.512 5.172 4.660 0.000 0.000 0.326 72 W C -0.812 175.562 176.519 -0.241 0.000 1.049 72 W CA -1.077 56.210 57.345 -0.096 0.000 1.220 72 W CB 0.901 30.395 29.460 0.055 0.000 1.373 72 W HN 0.604 nan 8.180 nan 0.000 0.507 73 Y N 4.319 124.799 120.300 0.299 0.000 2.491 73 Y HA 0.241 4.791 4.550 0.000 0.000 0.334 73 Y C 0.233 176.239 175.900 0.176 0.000 0.969 73 Y CA -1.369 56.797 58.100 0.111 0.000 1.241 73 Y CB 0.389 38.868 38.460 0.033 0.000 1.105 73 Y HN 0.379 nan 8.280 nan 0.000 0.503 74 W N 2.781 124.193 121.300 0.187 0.000 2.509 74 W HA 0.776 5.436 4.660 0.000 0.000 0.351 74 W C -1.294 175.293 176.519 0.113 0.000 1.107 74 W CA -1.273 56.153 57.345 0.135 0.000 1.264 74 W CB 1.457 30.968 29.460 0.084 0.000 1.312 74 W HN 0.347 nan 8.180 nan 0.000 0.608 75 K N 1.778 122.468 120.400 0.484 0.000 2.581 75 K HA 0.400 4.720 4.320 0.000 0.000 0.249 75 K C -2.055 174.766 176.600 0.369 0.000 0.966 75 K CA -0.555 55.918 56.287 0.310 0.000 0.811 75 K CB 2.457 35.055 32.500 0.163 0.000 1.223 75 K HN 0.415 nan 8.250 nan 0.000 0.438 76 V N 2.800 122.938 119.914 0.374 0.000 2.394 76 V HA 0.668 4.788 4.120 0.000 0.000 0.282 76 V C -0.396 175.809 176.094 0.185 0.000 1.031 76 V CA -0.635 61.828 62.300 0.272 0.000 0.881 76 V CB 1.184 33.135 31.823 0.213 0.000 0.982 76 V HN 0.840 nan 8.190 nan 0.000 0.451 77 A N 7.355 130.282 122.820 0.178 0.000 2.357 77 A HA 0.843 5.163 4.320 0.000 0.000 0.295 77 A C -2.862 174.800 177.584 0.130 0.000 1.121 77 A CA -1.785 50.326 52.037 0.124 0.000 0.742 77 A CB 1.343 20.399 19.000 0.095 0.000 1.181 77 A HN 0.616 nan 8.150 nan 0.000 0.454 78 P HA 0.228 nan 4.420 nan 0.000 0.266 78 P C -0.585 176.749 177.300 0.056 0.000 1.193 78 P CA 0.166 63.322 63.100 0.094 0.000 0.770 78 P CB 0.737 32.477 31.700 0.067 0.000 0.836 79 V N 2.187 122.121 119.914 0.033 0.000 2.531 79 V HA 0.556 4.676 4.120 0.000 0.000 0.301 79 V C 0.339 176.446 176.094 0.021 0.000 1.034 79 V CA -1.085 61.219 62.300 0.007 0.000 0.865 79 V CB 1.481 33.276 31.823 -0.048 0.000 0.995 79 V HN 0.671 nan 8.190 nan 0.000 0.424 80 A N 3.431 126.269 122.820 0.029 0.000 2.483 80 A HA 0.645 4.965 4.320 0.000 0.000 0.238 80 A C 0.466 178.080 177.584 0.050 0.000 1.070 80 A CA 0.761 52.820 52.037 0.037 0.000 0.770 80 A CB 0.572 19.591 19.000 0.032 0.000 1.008 80 A HN 1.117 nan 8.150 nan 0.000 0.497 84 P HA 0.170 nan 4.420 nan 0.000 0.251 84 P C 0.652 177.971 177.300 0.032 0.000 1.223 84 P CA 0.286 63.403 63.100 0.028 0.000 0.796 84 P CB 0.461 32.173 31.700 0.021 0.000 1.068 85 L N -1.406 119.836 121.223 0.032 0.000 2.253 85 L HA 0.188 4.528 4.340 0.000 0.000 0.205 85 L C 1.193 178.093 176.870 0.050 0.000 1.078 85 L CA 0.523 55.382 54.840 0.031 0.000 0.805 85 L CB -0.365 41.704 42.059 0.017 0.000 0.963 85 L HN -0.137 nan 8.230 nan 0.000 0.459 86 L N 0.231 121.496 121.223 0.071 0.000 2.334 86 L HA 0.424 4.764 4.340 0.000 0.000 0.276 86 L C -0.371 176.584 176.870 0.141 0.000 1.014 86 L CA -0.552 54.361 54.840 0.121 0.000 0.815 86 L CB 1.953 44.103 42.059 0.151 0.000 1.268 86 L HN -0.036 nan 8.230 nan 0.000 0.428 87 K N 1.705 122.193 120.400 0.147 0.000 2.123 87 K HA 0.807 5.127 4.320 0.000 0.000 0.259 87 K C -0.717 175.952 176.600 0.115 0.000 0.960 87 K CA -0.616 55.747 56.287 0.127 0.000 0.872 87 K CB 2.223 34.790 32.500 0.112 0.000 1.079 87 K HN 0.670 nan 8.250 nan 0.000 0.440 88 A N 2.359 125.189 122.820 0.016 0.000 2.401 88 A HA 0.797 5.117 4.320 0.000 0.000 0.310 88 A C -1.185 176.359 177.584 -0.067 0.000 1.075 88 A CA -0.752 51.130 52.037 -0.258 0.000 0.746 88 A CB 0.563 19.305 19.000 -0.431 0.000 1.277 88 A HN 0.672 nan 8.150 nan 0.000 0.425 89 F N -0.328 119.485 119.950 -0.229 0.000 2.601 89 F HA 0.749 5.276 4.527 0.000 0.000 0.309 89 F C -1.259 174.461 175.800 -0.133 0.000 1.089 89 F CA -1.149 56.776 58.000 -0.126 0.000 0.940 89 F CB 1.465 40.422 39.000 -0.071 0.000 1.273 89 F HN 0.332 nan 8.300 nan 0.000 0.450 90 D N 2.161 122.574 120.400 0.020 0.000 2.192 90 D HA 0.519 5.159 4.640 0.000 0.000 0.246 90 D C -0.864 175.537 176.300 0.168 0.000 1.042 90 D CA -0.232 53.760 54.000 -0.014 0.000 0.847 90 D CB 2.611 43.413 40.800 0.003 0.000 1.186 90 D HN 0.455 nan 8.370 nan 0.000 0.461 91 V N 2.063 122.056 119.914 0.132 0.000 2.384 91 V HA 0.453 4.573 4.120 0.000 0.000 0.287 91 V C 0.086 176.256 176.094 0.127 0.000 1.020 91 V CA -0.579 61.831 62.300 0.183 0.000 0.850 91 V CB 1.389 33.319 31.823 0.179 0.000 0.987 91 V HN 0.651 nan 8.190 nan 0.000 0.436 92 S N 4.156 119.959 115.700 0.171 0.000 2.526 92 S HA 0.888 5.358 4.470 0.000 0.000 0.293 92 S C -1.023 173.705 174.600 0.213 0.000 1.092 92 S CA -0.752 57.538 58.200 0.150 0.000 0.980 92 S CB 2.088 65.361 63.200 0.123 0.000 1.048 92 S HN 0.396 nan 8.310 nan 0.000 0.483 93 V N 1.339 121.368 119.914 0.192 0.000 2.638 93 V HA 0.903 5.023 4.120 0.000 0.000 0.306 93 V C 0.078 176.346 176.094 0.290 0.000 1.052 93 V CA -0.373 62.084 62.300 0.262 0.000 0.885 93 V CB 1.179 33.100 31.823 0.165 0.000 0.999 93 V HN 1.332 nan 8.190 nan 0.000 0.424 94 A N 3.024 126.072 122.820 0.381 0.000 2.485 94 A HA 0.928 5.248 4.320 0.000 0.000 0.292 94 A C 0.661 178.514 177.584 0.448 0.000 1.147 94 A CA 0.040 52.283 52.037 0.343 0.000 0.750 94 A CB 1.813 20.941 19.000 0.213 0.000 1.331 94 A HN 1.264 nan 8.150 nan 0.000 0.419 95 A N -0.460 122.537 122.820 0.294 0.000 2.178 95 A HA 0.474 4.794 4.320 0.000 0.000 0.211 95 A C 1.086 178.749 177.584 0.131 0.000 1.157 95 A CA 1.808 53.953 52.037 0.181 0.000 0.780 95 A CB -0.423 18.620 19.000 0.072 0.000 0.828 95 A HN 1.978 nan 8.150 nan 0.000 0.476 96 T N -5.657 108.870 114.554 -0.045 0.000 2.762 96 T HA 0.355 4.705 4.350 0.000 0.000 0.301 96 T C 0.793 175.174 174.700 -0.531 0.000 1.299 96 T CA 0.478 62.265 62.100 -0.522 0.000 1.005 96 T CB 0.769 69.455 68.868 -0.304 0.000 1.377 96 T HN 0.327 nan 8.240 nan 0.000 0.504 97 T N -1.475 112.678 114.554 -0.669 0.000 3.055 97 T HA 0.047 4.398 4.350 0.000 0.000 0.265 97 T C 1.466 176.063 174.700 -0.170 0.000 1.111 97 T CA 0.895 62.785 62.100 -0.349 0.000 1.118 97 T CB -0.350 68.343 68.868 -0.291 0.000 0.909 97 T HN 0.644 nan 8.240 nan 0.000 0.501 98 Q N 0.667 120.369 119.800 -0.163 0.000 2.408 98 Q HA 0.512 4.852 4.340 0.000 0.000 0.205 98 Q C 0.973 176.943 176.000 -0.050 0.000 0.919 98 Q CA 0.216 55.965 55.803 -0.090 0.000 0.932 98 Q CB 0.337 29.023 28.738 -0.087 0.000 1.058 98 Q HN 0.681 nan 8.270 nan 0.000 0.517 99 A N 0.467 123.260 122.820 -0.045 0.000 2.279 99 A HA 0.511 4.831 4.320 0.000 0.000 0.303 99 A C -0.015 177.587 177.584 0.031 0.000 1.108 99 A CA -0.581 51.455 52.037 -0.001 0.000 0.830 99 A CB 0.798 19.806 19.000 0.013 0.000 1.106 99 A HN 0.125 nan 8.150 nan 0.000 0.493 100 S N 2.135 117.860 115.700 0.042 0.000 2.572 100 S HA 0.354 4.824 4.470 0.000 0.000 0.279 100 S C -2.206 172.446 174.600 0.086 0.000 1.341 100 S CA -0.494 57.739 58.200 0.056 0.000 1.043 100 S CB -0.094 63.136 63.200 0.050 0.000 0.887 100 S HN 0.649 nan 8.310 nan 0.000 0.516 101 P HA 0.217 nan 4.420 nan 0.000 0.275 101 P C 0.631 178.004 177.300 0.122 0.000 1.227 101 P CA -0.456 62.717 63.100 0.121 0.000 0.781 101 P CB 0.412 32.176 31.700 0.107 0.000 0.906 102 I N 1.611 122.273 120.570 0.155 0.000 2.353 102 I HA -0.050 4.120 4.170 0.000 0.000 0.248 102 I C 1.290 177.461 176.117 0.090 0.000 1.119 102 I CA 1.346 62.732 61.300 0.144 0.000 1.417 102 I CB -0.633 37.481 38.000 0.190 0.000 1.078 102 I HN 0.322 nan 8.210 nan 0.000 0.421 103 I N -0.768 119.845 120.570 0.072 0.000 2.722 103 I HA 0.359 4.529 4.170 0.000 0.000 0.295 103 I C -0.966 175.177 176.117 0.044 0.000 1.161 103 I CA -0.186 61.135 61.300 0.036 0.000 1.032 103 I CB 2.203 40.195 38.000 -0.013 0.000 1.244 103 I HN -0.194 nan 8.210 nan 0.000 0.421 104 T N 6.054 120.625 114.554 0.028 0.000 2.879 104 T HA 0.668 5.018 4.350 0.000 0.000 0.290 104 T C -1.145 173.550 174.700 -0.008 0.000 0.993 104 T CA -0.461 61.652 62.100 0.023 0.000 0.975 104 T CB 1.485 70.369 68.868 0.028 0.000 0.981 104 T HN 0.319 nan 8.240 nan 0.000 0.439 105 V N 3.462 123.361 119.914 -0.025 0.000 2.495 105 V HA 0.593 4.713 4.120 0.000 0.000 0.298 105 V C 0.099 176.101 176.094 -0.153 0.000 1.031 105 V CA -1.037 61.221 62.300 -0.070 0.000 0.871 105 V CB 1.898 33.682 31.823 -0.065 0.000 0.988 105 V HN 0.733 nan 8.190 nan 0.000 0.432 106 R N 2.535 122.913 120.500 -0.203 0.000 2.460 106 R HA 0.747 5.087 4.340 0.000 0.000 0.303 106 R C -0.647 175.359 176.300 -0.491 0.000 0.968 106 R CA -0.057 55.817 56.100 -0.376 0.000 0.889 106 R CB 1.548 31.682 30.300 -0.276 0.000 1.123 106 R HN 0.804 nan 8.270 nan 0.000 0.455 107 S N 1.961 117.118 115.700 -0.905 0.000 2.595 107 S HA 0.513 4.983 4.470 0.000 0.000 0.281 107 S C -1.749 172.359 174.600 -0.821 0.000 1.117 107 S CA -0.562 57.196 58.200 -0.736 0.000 0.873 107 S CB 1.189 63.925 63.200 -0.773 0.000 1.108 107 S HN 0.490 nan 8.310 nan 0.000 0.477 108 Y N 0.237 120.425 120.300 -0.186 0.000 2.446 108 Y HA 0.686 5.236 4.550 0.000 0.000 0.345 108 Y C -0.341 175.585 175.900 0.044 0.000 0.984 108 Y CA -0.957 57.113 58.100 -0.049 0.000 1.058 108 Y CB 1.544 39.980 38.460 -0.040 0.000 1.220 108 Y HN 0.321 nan 8.280 nan 0.000 0.455 109 V N 1.701 121.755 119.914 0.233 0.000 2.735 109 V HA 0.734 4.854 4.120 0.000 0.000 0.310 109 V C -0.216 175.959 176.094 0.135 0.000 1.061 109 V CA -1.358 61.050 62.300 0.179 0.000 0.913 109 V CB 1.666 33.601 31.823 0.187 0.000 1.005 109 V HN 0.913 nan 8.190 nan 0.000 0.428 110 A N 2.950 125.827 122.820 0.095 0.000 2.450 110 A HA 0.588 4.908 4.320 0.000 0.000 0.255 110 A C 0.638 178.258 177.584 0.059 0.000 1.096 110 A CA 0.095 52.173 52.037 0.068 0.000 0.778 110 A CB 0.100 19.129 19.000 0.047 0.000 1.031 110 A HN 0.823 nan 8.150 nan 0.000 0.494 111 S N 0.000 115.732 115.700 0.054 0.000 2.498 111 S HA 0.000 4.470 4.470 0.000 0.000 0.327 111 S CA 0.000 58.225 58.200 0.042 0.000 1.107 111 S CB 0.000 63.225 63.200 0.041 0.000 0.593 111 S HN 0.000 nan 8.310 nan 0.000 0.517