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 2g16_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TF 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.635 176.600 0.058 0.000 0.988 3 K CA 0.000 56.305 56.287 0.030 0.000 0.838 3 K CB 0.000 32.514 32.500 0.024 0.000 1.064 4 G N 1.052 109.905 108.800 0.088 0.000 2.574 4 G HA2 -0.362 3.599 3.960 0.001 0.000 0.301 4 G HA3 -0.362 3.599 3.960 0.001 0.000 0.301 4 G C 1.139 176.176 174.900 0.229 0.000 1.166 4 G CA 1.467 46.647 45.100 0.133 0.000 0.971 4 G HN 1.444 nan 8.290 nan 0.000 0.542 5 E N 1.196 121.492 120.200 0.161 0.000 2.153 5 E HA -0.115 4.236 4.350 0.001 0.000 0.194 5 E C 2.323 179.047 176.600 0.207 0.000 0.988 5 E CA 1.538 58.046 56.400 0.179 0.000 0.811 5 E CB -0.214 29.526 29.700 0.067 0.000 0.746 5 E HN 0.732 nan 8.360 nan 0.000 0.466 6 E N 0.101 120.375 120.200 0.123 0.000 2.265 6 E HA -0.140 4.211 4.350 0.001 0.000 0.196 6 E C 1.903 178.524 176.600 0.035 0.000 0.996 6 E CA 0.483 56.924 56.400 0.068 0.000 0.832 6 E CB 0.018 29.739 29.700 0.035 0.000 0.756 6 E HN 0.334 nan 8.360 nan 0.000 0.491 7 L N -0.489 120.745 121.223 0.018 0.000 2.599 7 L HA 0.015 4.356 4.340 0.001 0.000 0.230 7 L C 0.879 177.501 176.870 -0.414 0.000 1.141 7 L CA 0.347 55.066 54.840 -0.202 0.000 0.877 7 L CB 0.171 42.046 42.059 -0.307 0.000 1.009 7 L HN 0.088 nan 8.230 nan 0.000 0.447 8 F N -1.849 118.095 119.950 -0.009 0.000 2.688 8 F HA 0.049 4.576 4.527 -0.000 0.000 0.310 8 F C 2.246 178.031 175.800 -0.025 0.000 1.098 8 F CA 0.143 58.135 58.000 -0.013 0.000 1.228 8 F CB -0.131 38.861 39.000 -0.013 0.000 1.042 8 F HN -0.009 nan 8.300 nan 0.000 0.557 9 T N -2.415 112.197 114.554 0.097 0.000 3.007 9 T HA 0.188 4.539 4.350 0.001 0.000 0.270 9 T C 1.166 175.879 174.700 0.022 0.000 1.107 9 T CA 0.944 63.068 62.100 0.041 0.000 1.118 9 T CB -0.270 68.610 68.868 0.020 0.000 0.889 9 T HN 0.219 nan 8.240 nan 0.000 0.506 10 G N 0.206 109.022 108.800 0.027 0.000 3.222 10 G HA2 0.554 4.515 3.960 0.001 0.000 0.263 10 G HA3 0.554 4.515 3.960 0.001 0.000 0.263 10 G C -1.209 173.719 174.900 0.047 0.000 1.312 10 G CA -0.754 44.366 45.100 0.034 0.000 0.934 10 G HN 0.194 nan 8.290 nan 0.000 0.577 11 V N 0.543 120.484 119.914 0.045 0.000 2.470 11 V HA 0.358 4.478 4.120 0.001 0.000 0.276 11 V C -0.079 176.019 176.094 0.007 0.000 1.040 11 V CA -0.228 62.098 62.300 0.044 0.000 1.008 11 V CB 0.800 32.648 31.823 0.041 0.000 0.990 11 V HN 0.375 nan 8.190 nan 0.000 0.477 12 V N 7.820 127.739 119.914 0.010 0.000 2.448 12 V HA 0.391 4.512 4.120 0.001 0.000 0.295 12 V C -2.322 173.766 176.094 -0.010 0.000 1.025 12 V CA -1.988 60.294 62.300 -0.031 0.000 0.859 12 V CB 1.990 33.763 31.823 -0.085 0.000 0.988 12 V HN 0.727 nan 8.190 nan 0.000 0.431 13 P HA 0.407 nan 4.420 nan 0.000 0.275 13 P C -0.809 176.484 177.300 -0.013 0.000 1.227 13 P CA 0.023 63.110 63.100 -0.022 0.000 0.781 13 P CB 0.632 32.314 31.700 -0.029 0.000 0.906 14 I N 2.714 123.276 120.570 -0.014 0.000 2.569 14 I HA 0.436 4.607 4.170 0.001 0.000 0.296 14 I C -0.383 175.722 176.117 -0.021 0.000 1.028 14 I CA -0.779 60.522 61.300 0.001 0.000 1.082 14 I CB 1.679 39.692 38.000 0.021 0.000 1.264 14 I HN 0.042 nan 8.210 nan 0.000 0.429 15 L N 5.939 127.164 121.223 0.004 0.000 2.410 15 L HA 0.649 4.989 4.340 0.001 0.000 0.270 15 L C -1.129 175.766 176.870 0.041 0.000 0.983 15 L CA -0.853 53.987 54.840 0.001 0.000 0.822 15 L CB 2.328 44.390 42.059 0.005 0.000 1.285 15 L HN 0.246 nan 8.230 nan 0.000 0.409 16 V N 2.475 122.418 119.914 0.048 0.000 2.531 16 V HA 0.501 4.622 4.120 0.001 0.000 0.301 16 V C -0.681 175.478 176.094 0.109 0.000 1.034 16 V CA -0.640 61.733 62.300 0.122 0.000 0.865 16 V CB 2.093 34.055 31.823 0.233 0.000 0.995 16 V HN 0.605 nan 8.190 nan 0.000 0.424 17 E N 4.522 124.795 120.200 0.120 0.000 2.244 17 E HA 0.538 4.889 4.350 0.001 0.000 0.260 17 E C -1.270 175.407 176.600 0.129 0.000 0.884 17 E CA -0.394 56.071 56.400 0.108 0.000 0.777 17 E CB 3.003 32.745 29.700 0.069 0.000 1.197 17 E HN 0.624 nan 8.360 nan 0.000 0.416 18 L N 2.326 123.642 121.223 0.155 0.000 2.362 18 L HA 0.538 4.879 4.340 0.001 0.000 0.271 18 L C -1.166 175.711 176.870 0.013 0.000 1.002 18 L CA -0.527 54.392 54.840 0.132 0.000 0.818 18 L CB 1.637 43.876 42.059 0.299 0.000 1.298 18 L HN 0.202 nan 8.230 nan 0.000 0.420 19 D N 3.742 124.091 120.400 -0.085 0.000 2.492 19 D HA 0.590 5.231 4.640 0.001 0.000 0.248 19 D C -0.465 175.617 176.300 -0.363 0.000 1.101 19 D CA -0.049 53.837 54.000 -0.190 0.000 0.840 19 D CB 2.200 42.936 40.800 -0.107 0.000 1.209 19 D HN 0.753 nan 8.370 nan 0.000 0.524 20 G N 0.667 109.020 108.800 -0.745 0.000 2.569 20 G HA2 0.511 4.471 3.960 0.001 0.000 0.300 20 G HA3 0.511 4.471 3.960 0.001 0.000 0.300 20 G C -1.351 173.159 174.900 -0.649 0.000 1.269 20 G CA -0.438 44.069 45.100 -0.989 0.000 0.959 20 G HN 0.279 nan 8.290 nan 0.000 0.478 21 D N 0.182 120.429 120.400 -0.254 0.000 2.470 21 D HA 0.332 4.973 4.640 0.001 0.000 0.233 21 D C -1.353 175.014 176.300 0.111 0.000 1.372 21 D CA -0.202 53.794 54.000 -0.007 0.000 0.994 21 D CB 1.882 42.658 40.800 -0.040 0.000 1.377 21 D HN 0.156 nan 8.370 nan 0.000 0.586 22 V N 4.577 124.643 119.914 0.253 0.000 2.376 22 V HA 0.290 4.411 4.120 0.001 0.000 0.287 22 V C 0.370 176.562 176.094 0.164 0.000 1.015 22 V CA -0.726 61.694 62.300 0.199 0.000 0.834 22 V CB 1.093 33.047 31.823 0.217 0.000 1.001 22 V HN 0.649 nan 8.190 nan 0.000 0.428 23 N N 4.243 122.990 118.700 0.079 0.000 2.721 23 N HA -0.222 4.518 4.740 0.001 0.000 0.249 23 N C 1.158 176.624 175.510 -0.073 0.000 1.072 23 N CA 1.908 54.976 53.050 0.029 0.000 0.710 23 N CB -1.002 37.527 38.487 0.069 0.000 0.993 23 N HN 1.381 nan 8.380 nan 0.000 0.547 24 G N -2.003 106.761 108.800 -0.060 0.000 2.258 24 G HA2 -0.310 3.651 3.960 0.001 0.000 0.233 24 G HA3 -0.310 3.651 3.960 0.001 0.000 0.233 24 G C -0.254 174.567 174.900 -0.132 0.000 1.006 24 G CA 0.202 45.225 45.100 -0.129 0.000 0.620 24 G HN 0.608 nan 8.290 nan 0.000 0.511 25 H N 2.177 121.284 119.070 0.061 0.000 3.089 25 H HA 0.316 4.873 4.556 0.001 0.000 0.262 25 H C 0.550 175.995 175.328 0.194 0.000 1.160 25 H CA 0.336 56.439 56.048 0.091 0.000 1.482 25 H CB 0.313 30.106 29.762 0.053 0.000 1.511 25 H HN 0.382 nan 8.280 nan 0.000 0.483 26 K N 3.867 124.406 120.400 0.232 0.000 2.249 26 K HA 0.315 4.636 4.320 0.001 0.000 0.280 26 K C -0.257 176.515 176.600 0.286 0.000 1.033 26 K CA -0.237 56.155 56.287 0.176 0.000 0.946 26 K CB 0.812 33.350 32.500 0.063 0.000 1.005 26 K HN 0.371 nan 8.250 nan 0.000 0.469 27 F N -2.060 117.904 119.950 0.022 0.000 2.686 27 F HA 0.622 5.149 4.527 0.001 0.000 0.311 27 F C -1.011 174.810 175.800 0.035 0.000 1.128 27 F CA -1.018 56.993 58.000 0.018 0.000 0.946 27 F CB 1.538 40.528 39.000 -0.017 0.000 1.336 27 F HN 0.215 nan 8.300 nan 0.000 0.457 28 S N 0.925 116.738 115.700 0.187 0.000 2.547 28 S HA 0.806 5.277 4.470 0.001 0.000 0.281 28 S C -1.490 173.257 174.600 0.245 0.000 1.118 28 S CA -0.704 57.565 58.200 0.114 0.000 0.947 28 S CB 2.064 65.308 63.200 0.073 0.000 1.053 28 S HN 0.640 nan 8.310 nan 0.000 0.482 29 V N 2.179 122.247 119.914 0.257 0.000 2.656 29 V HA 0.638 4.758 4.120 0.001 0.000 0.307 29 V C -0.452 175.770 176.094 0.214 0.000 1.051 29 V CA -0.626 61.866 62.300 0.321 0.000 0.893 29 V CB 2.178 34.299 31.823 0.497 0.000 0.999 29 V HN 0.837 nan 8.190 nan 0.000 0.426 30 S N 2.182 117.988 115.700 0.177 0.000 2.473 30 S HA 0.816 5.287 4.470 0.001 0.000 0.307 30 S C 0.149 174.781 174.600 0.053 0.000 1.094 30 S CA -0.507 57.752 58.200 0.098 0.000 1.070 30 S CB 1.759 64.998 63.200 0.064 0.000 1.019 30 S HN 1.127 nan 8.310 nan 0.000 0.480 31 G N 1.773 110.570 108.800 -0.005 0.000 2.542 31 G HA2 0.694 4.654 3.960 0.001 0.000 0.311 31 G HA3 0.694 4.654 3.960 0.001 0.000 0.311 31 G C -1.342 173.410 174.900 -0.246 0.000 1.298 31 G CA -0.587 44.371 45.100 -0.236 0.000 0.973 31 G HN 0.582 nan 8.290 nan 0.000 0.487 32 E N -0.219 119.770 120.200 -0.350 0.000 2.340 32 E HA 0.714 5.065 4.350 0.001 0.000 0.273 32 E C 0.007 176.450 176.600 -0.262 0.000 0.891 32 E CA -0.648 55.615 56.400 -0.228 0.000 0.757 32 E CB 2.762 32.370 29.700 -0.154 0.000 1.231 32 E HN 0.929 nan 8.360 nan 0.000 0.439 33 G N 1.342 110.042 108.800 -0.165 0.000 2.399 33 G HA2 0.287 4.248 3.960 0.001 0.000 0.256 33 G HA3 0.287 4.248 3.960 0.001 0.000 0.256 33 G C -1.672 173.185 174.900 -0.070 0.000 1.236 33 G CA -0.616 44.403 45.100 -0.135 0.000 0.914 33 G HN 0.569 nan 8.290 nan 0.000 0.482 34 E N -1.443 118.732 120.200 -0.043 0.000 2.433 34 E HA 0.646 4.997 4.350 0.001 0.000 0.278 34 E C -0.549 176.068 176.600 0.030 0.000 0.976 34 E CA -0.953 55.445 56.400 -0.003 0.000 0.793 34 E CB 2.046 31.744 29.700 -0.003 0.000 1.311 34 E HN 1.345 nan 8.360 nan 0.000 0.460 35 G N 0.434 109.271 108.800 0.061 0.000 2.638 35 G HA2 0.443 4.404 3.960 0.001 0.000 0.302 35 G HA3 0.443 4.404 3.960 0.001 0.000 0.302 35 G C -1.671 173.301 174.900 0.120 0.000 1.365 35 G CA -0.497 44.662 45.100 0.098 0.000 0.987 35 G HN 0.410 nan 8.290 nan 0.000 0.495 36 D N 1.688 122.170 120.400 0.137 0.000 2.408 36 D HA 0.467 5.108 4.640 0.001 0.000 0.261 36 D C 1.253 177.631 176.300 0.130 0.000 1.190 36 D CA -0.113 53.985 54.000 0.163 0.000 0.910 36 D CB 1.392 42.344 40.800 0.254 0.000 1.097 36 D HN 0.375 nan 8.370 nan 0.000 0.522 37 A N 2.170 125.053 122.820 0.105 0.000 2.024 37 A HA -0.155 4.166 4.320 0.001 0.000 0.220 37 A C 1.975 179.517 177.584 -0.070 0.000 1.164 37 A CA 1.620 53.678 52.037 0.035 0.000 0.643 37 A CB -0.350 18.685 19.000 0.059 0.000 0.806 37 A HN 0.525 nan 8.150 nan 0.000 0.451 38 T N -1.368 113.076 114.554 -0.183 0.000 2.881 38 T HA -0.140 4.210 4.350 0.001 0.000 0.270 38 T C 0.992 175.328 174.700 -0.606 0.000 1.068 38 T CA 1.769 63.597 62.100 -0.454 0.000 1.131 38 T CB -0.370 68.074 68.868 -0.706 0.000 0.871 38 T HN 0.693 nan 8.240 nan 0.000 0.479 39 Y N -0.403 119.912 120.300 0.026 0.000 2.500 39 Y HA 0.476 5.027 4.550 0.002 0.000 0.246 39 Y C 1.730 177.641 175.900 0.018 0.000 1.146 39 Y CA -0.810 57.301 58.100 0.019 0.000 1.230 39 Y CB -0.054 38.417 38.460 0.019 0.000 1.214 39 Y HN 0.200 nan 8.280 nan 0.000 0.526 40 G N 1.436 110.288 108.800 0.086 0.000 2.225 40 G HA2 -0.363 3.597 3.960 0.001 0.000 0.267 40 G HA3 -0.363 3.597 3.960 0.001 0.000 0.267 40 G C 0.224 175.179 174.900 0.091 0.000 1.024 40 G CA 0.494 45.633 45.100 0.065 0.000 0.784 40 G HN 0.368 nan 8.290 nan 0.000 0.507 41 K N -0.195 120.282 120.400 0.129 0.000 2.201 41 K HA 0.690 5.010 4.320 0.001 0.000 0.278 41 K C -0.016 176.640 176.600 0.093 0.000 1.027 41 K CA -0.729 55.625 56.287 0.111 0.000 0.909 41 K CB 0.409 32.986 32.500 0.129 0.000 1.062 41 K HN 0.175 nan 8.250 nan 0.000 0.465 42 L N 3.935 125.204 121.223 0.076 0.000 2.376 42 L HA 0.363 4.704 4.340 0.001 0.000 0.275 42 L C -0.692 176.206 176.870 0.046 0.000 0.987 42 L CA -0.773 54.109 54.840 0.070 0.000 0.828 42 L CB 2.188 44.301 42.059 0.091 0.000 1.249 42 L HN 0.761 nan 8.230 nan 0.000 0.409 43 T N 1.793 116.356 114.554 0.016 0.000 2.833 43 T HA 0.783 5.134 4.350 0.001 0.000 0.297 43 T C -0.645 174.008 174.700 -0.079 0.000 1.015 43 T CA -0.592 61.495 62.100 -0.020 0.000 0.963 43 T CB 1.172 70.024 68.868 -0.026 0.000 0.955 43 T HN 0.286 nan 8.240 nan 0.000 0.449 44 L N 1.928 123.073 121.223 -0.129 0.000 2.393 44 L HA 0.685 5.025 4.340 0.001 0.000 0.260 44 L C -0.477 176.107 176.870 -0.477 0.000 1.002 44 L CA -0.965 53.666 54.840 -0.348 0.000 0.818 44 L CB 2.828 44.616 42.059 -0.452 0.000 1.369 44 L HN 0.585 nan 8.230 nan 0.000 0.412 45 K N 1.896 121.903 120.400 -0.655 0.000 2.463 45 K HA 0.588 4.909 4.320 0.001 0.000 0.255 45 K C -1.828 174.333 176.600 -0.731 0.000 0.942 45 K CA -0.414 55.554 56.287 -0.532 0.000 0.814 45 K CB 1.133 33.457 32.500 -0.293 0.000 1.122 45 K HN 0.318 nan 8.250 nan 0.000 0.425 46 F N 4.765 124.553 119.950 -0.268 0.000 2.443 46 F HA 0.518 5.045 4.527 0.001 0.000 0.335 46 F C 0.113 175.778 175.800 -0.225 0.000 1.104 46 F CA -0.837 56.993 58.000 -0.282 0.000 1.013 46 F CB 1.307 40.077 39.000 -0.384 0.000 1.136 46 F HN 0.218 nan 8.300 nan 0.000 0.470 47 I N 2.520 123.174 120.570 0.140 0.000 2.498 47 I HA 0.250 4.421 4.170 0.001 0.000 0.290 47 I C -0.923 175.409 176.117 0.359 0.000 1.032 47 I CA -0.711 60.699 61.300 0.183 0.000 1.073 47 I CB 1.915 39.962 38.000 0.078 0.000 1.251 47 I HN 0.597 nan 8.210 nan 0.000 0.426 48 C N 5.132 124.716 119.300 0.473 0.000 2.442 48 C HA 0.226 4.686 4.460 0.001 0.000 0.362 48 C C 1.825 176.956 174.990 0.235 0.000 1.242 48 C CA -0.064 59.186 59.018 0.385 0.000 1.741 48 C CB -0.669 27.272 27.740 0.335 0.000 2.378 48 C HN 0.975 nan 8.230 nan 0.000 0.549 49 T N 0.779 115.450 114.554 0.195 0.000 3.113 49 T HA -0.064 4.287 4.350 0.001 0.000 0.256 49 T C 1.181 175.950 174.700 0.115 0.000 1.131 49 T CA 1.283 63.463 62.100 0.133 0.000 1.074 49 T CB -0.376 68.558 68.868 0.109 0.000 0.944 49 T HN 0.833 nan 8.240 nan 0.000 0.516 50 T N -2.092 112.542 114.554 0.134 0.000 3.069 50 T HA 0.621 4.972 4.350 0.001 0.000 0.252 50 T C 1.292 176.050 174.700 0.098 0.000 1.053 50 T CA 0.102 62.270 62.100 0.114 0.000 0.964 50 T CB 0.147 69.098 68.868 0.138 0.000 1.005 50 T HN 0.823 nan 8.240 nan 0.000 0.532 51 G N 1.587 110.447 108.800 0.099 0.000 2.390 51 G HA2 -0.038 3.922 3.960 0.001 0.000 0.202 51 G HA3 -0.038 3.922 3.960 0.001 0.000 0.202 51 G C -1.388 173.558 174.900 0.077 0.000 1.210 51 G CA -0.941 44.206 45.100 0.078 0.000 1.271 51 G HN 0.436 nan 8.290 nan 0.000 0.543 52 K N 0.303 120.724 120.400 0.034 0.000 2.172 52 K HA 0.561 4.882 4.320 0.001 0.000 0.276 52 K C -0.386 176.148 176.600 -0.110 0.000 1.013 52 K CA -0.663 55.622 56.287 -0.003 0.000 0.913 52 K CB 2.169 34.661 32.500 -0.014 0.000 1.055 52 K HN 0.391 nan 8.250 nan 0.000 0.461 53 L N 6.146 127.238 121.223 -0.218 0.000 2.477 53 L HA 0.061 4.402 4.340 0.001 0.000 0.272 53 L C -1.318 175.235 176.870 -0.529 0.000 1.157 53 L CA -0.823 53.698 54.840 -0.532 0.000 0.889 53 L CB 0.570 42.061 42.059 -0.946 0.000 1.158 53 L HN 0.567 nan 8.230 nan 0.000 0.473 54 P HA -0.005 nan 4.420 nan 0.000 0.245 54 P C -0.357 176.655 177.300 -0.481 0.000 1.212 54 P CA 0.453 63.246 63.100 -0.512 0.000 0.774 54 P CB 0.039 31.447 31.700 -0.487 0.000 0.999 55 V N -4.440 115.128 119.914 -0.576 0.000 3.001 55 V HA 0.704 4.825 4.120 0.001 0.000 0.314 55 V C -3.152 172.687 176.094 -0.424 0.000 1.099 55 V CA -3.223 58.819 62.300 -0.430 0.000 0.989 55 V CB 1.307 32.882 31.823 -0.413 0.000 1.040 55 V HN -0.318 nan 8.190 nan 0.000 0.434 56 P HA 0.284 nan 4.420 nan 0.000 0.275 56 P C -0.205 176.991 177.300 -0.173 0.000 1.228 56 P CA 0.006 62.998 63.100 -0.181 0.000 0.786 56 P CB 0.507 32.163 31.700 -0.074 0.000 0.927 57 W N 3.082 124.351 121.300 -0.053 0.000 2.321 57 W HA -0.124 4.537 4.660 0.001 0.000 0.306 57 W C -0.675 175.822 176.519 -0.037 0.000 1.217 57 W CA 1.379 58.713 57.345 -0.017 0.000 1.257 57 W CB -2.412 27.072 29.460 0.041 0.000 1.145 57 W HN 0.556 nan 8.180 nan 0.000 0.509 58 P HA -0.184 nan 4.420 nan 0.000 0.219 58 P C 1.624 178.928 177.300 0.007 0.000 1.146 58 P CA 2.581 65.734 63.100 0.090 0.000 0.808 58 P CB -0.463 31.276 31.700 0.065 0.000 0.779 59 T N -3.596 110.932 114.554 -0.042 0.000 3.007 59 T HA -0.036 4.315 4.350 0.001 0.000 0.270 59 T C 1.466 176.067 174.700 -0.165 0.000 1.107 59 T CA 0.891 62.935 62.100 -0.094 0.000 1.118 59 T CB -0.914 67.888 68.868 -0.110 0.000 0.889 59 T HN 0.086 nan 8.240 nan 0.000 0.506 60 L N 0.357 121.438 121.223 -0.236 0.000 2.616 60 L HA 0.255 4.596 4.340 0.001 0.000 0.229 60 L C 2.476 178.976 176.870 -0.615 0.000 1.110 60 L CA -0.143 54.373 54.840 -0.541 0.000 0.884 60 L CB -0.127 41.434 42.059 -0.829 0.000 1.115 60 L HN 0.096 nan 8.230 nan 0.000 0.481 61 V N 0.603 120.393 119.914 -0.207 0.000 2.282 61 V HA -0.326 3.795 4.120 0.001 0.000 0.249 61 V C 2.766 178.845 176.094 -0.024 0.000 1.057 61 V CA 2.753 65.035 62.300 -0.031 0.000 1.032 61 V CB -1.071 30.787 31.823 0.059 0.000 0.645 61 V HN 0.668 nan 8.190 nan 0.000 0.447 62 T N -3.123 111.394 114.554 -0.061 0.000 2.915 62 T HA -0.176 4.175 4.350 0.001 0.000 0.269 62 T C 1.722 176.400 174.700 -0.038 0.000 1.071 62 T CA 1.808 63.892 62.100 -0.027 0.000 1.132 62 T CB -0.585 68.265 68.868 -0.031 0.000 0.878 62 T HN 0.476 nan 8.240 nan 0.000 0.479 63 T N 1.321 115.791 114.554 -0.141 0.000 2.857 63 T HA 0.214 4.564 4.350 0.001 0.000 0.266 63 T C 0.490 175.203 174.700 0.022 0.000 1.048 63 T CA 0.333 62.357 62.100 -0.126 0.000 1.139 63 T CB -0.324 68.382 68.868 -0.272 0.000 0.874 63 T HN 0.233 nan 8.240 nan 0.000 0.455 64 F N 0.000 119.921 119.950 -0.048 0.000 0.000 64 F HA 0.000 4.528 4.527 0.001 0.000 0.000 64 F CA 0.000 57.973 58.000 -0.045 0.000 0.000 64 F CB 0.000 38.741 39.000 -0.431 0.000 0.000 64 F HN 0.000 nan 8.300 nan 0.000 0.000