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 1z9z_1_B DATA FIRST_RESID 1 DATA SEQUENCE GMERGIVQYD FMAESQDELT IKSGDKVYIL DDKKSKDWWM CQLVDSGKSG DATA SEQUENCE LVPAQFIEPV 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.935 174.900 0.059 0.000 0.946 1 G CA 0.000 45.128 45.100 0.047 0.000 0.502 2 M N 1.684 121.342 119.600 0.097 0.000 2.251 2 M HA 0.229 4.709 4.480 -0.000 0.000 0.343 2 M C 0.810 177.186 176.300 0.127 0.000 1.245 2 M CA -0.037 55.336 55.300 0.121 0.000 1.061 2 M CB 0.377 33.088 32.600 0.184 0.000 1.723 2 M HN 0.627 nan 8.290 nan 0.000 0.449 3 E N 3.839 124.079 120.200 0.067 0.000 2.442 3 E HA 0.025 4.375 4.350 -0.000 0.000 0.262 3 E C -0.735 175.890 176.600 0.043 0.000 1.004 3 E CA 0.016 56.433 56.400 0.028 0.000 0.928 3 E CB 0.573 30.257 29.700 -0.028 0.000 0.937 3 E HN 0.496 nan 8.360 nan 0.000 0.446 4 R N 1.753 122.251 120.500 -0.005 0.000 2.832 4 R HA 0.655 4.995 4.340 -0.000 0.000 0.271 4 R C -0.118 176.181 176.300 -0.001 0.000 0.996 4 R CA -0.699 55.371 56.100 -0.050 0.000 0.977 4 R CB 1.901 32.136 30.300 -0.108 0.000 1.168 4 R HN 0.680 nan 8.270 nan 0.000 0.482 5 G N 0.659 109.466 108.800 0.012 0.000 2.708 5 G HA2 0.615 4.575 3.960 -0.000 0.000 0.289 5 G HA3 0.615 4.575 3.960 -0.000 0.000 0.289 5 G C -1.266 173.659 174.900 0.041 0.000 1.416 5 G CA -0.446 44.693 45.100 0.065 0.000 0.829 5 G HN 0.274 nan 8.290 nan 0.000 0.480 6 I N 0.899 121.503 120.570 0.056 0.000 2.498 6 I HA 0.326 4.496 4.170 -0.000 0.000 0.290 6 I C 0.022 176.170 176.117 0.052 0.000 1.032 6 I CA -0.761 60.559 61.300 0.034 0.000 1.073 6 I CB 1.613 39.617 38.000 0.007 0.000 1.251 6 I HN 0.124 nan 8.210 nan 0.000 0.426 7 V N 6.533 126.477 119.914 0.050 0.000 2.614 7 V HA 0.122 4.242 4.120 -0.000 0.000 0.291 7 V C 1.021 177.105 176.094 -0.016 0.000 1.049 7 V CA -0.201 62.138 62.300 0.065 0.000 1.038 7 V CB 1.145 33.022 31.823 0.089 0.000 0.980 7 V HN 0.723 nan 8.190 nan 0.000 0.481 8 Q N 2.850 122.622 119.800 -0.046 0.000 2.281 8 Q HA 0.263 4.603 4.340 -0.000 0.000 0.215 8 Q C -0.829 174.774 176.000 -0.661 0.000 0.867 8 Q CA 0.482 56.108 55.803 -0.296 0.000 0.940 8 Q CB 0.930 29.497 28.738 -0.285 0.000 1.111 8 Q HN 0.791 nan 8.270 nan 0.000 0.513 9 Y N -0.150 119.958 120.300 -0.320 0.000 2.571 9 Y HA 0.265 4.815 4.550 -0.000 0.000 0.341 9 Y C -0.462 175.275 175.900 -0.272 0.000 1.076 9 Y CA -1.474 56.334 58.100 -0.487 0.000 1.029 9 Y CB 1.295 39.007 38.460 -1.247 0.000 1.308 9 Y HN -0.183 nan 8.280 nan 0.000 0.461 10 D N 1.943 122.347 120.400 0.006 0.000 2.382 10 D HA 0.240 4.880 4.640 -0.000 0.000 0.245 10 D C -1.136 175.316 176.300 0.254 0.000 1.120 10 D CA 0.610 54.671 54.000 0.102 0.000 0.890 10 D CB 0.832 41.671 40.800 0.065 0.000 1.201 10 D HN 0.378 nan 8.370 nan 0.000 0.433 11 F N 2.032 122.072 119.950 0.150 0.000 2.588 11 F HA 0.337 4.863 4.527 -0.000 0.000 0.318 11 F C -1.449 174.449 175.800 0.164 0.000 1.155 11 F CA -0.895 57.244 58.000 0.231 0.000 0.967 11 F CB 1.290 40.529 39.000 0.399 0.000 1.236 11 F HN 0.163 nan 8.300 nan 0.000 0.455 12 M N 6.184 125.464 119.600 -0.532 0.000 2.129 12 M HA 0.705 5.185 4.480 -0.000 0.000 0.348 12 M C -0.484 175.364 176.300 -0.753 0.000 1.116 12 M CA -0.576 54.455 55.300 -0.449 0.000 1.022 12 M CB 1.219 33.688 32.600 -0.218 0.000 1.599 12 M HN 0.863 nan 8.290 nan 0.000 0.449 13 A N 4.393 126.943 122.820 -0.450 0.000 2.546 13 A HA 0.112 4.432 4.320 -0.000 0.000 0.243 13 A C 0.340 177.811 177.584 -0.187 0.000 1.063 13 A CA 0.213 52.087 52.037 -0.272 0.000 0.757 13 A CB 0.035 19.007 19.000 -0.046 0.000 0.991 13 A HN 0.965 nan 8.150 nan 0.000 0.503 14 E N 0.779 120.904 120.200 -0.126 0.000 2.526 14 E HA 0.117 4.467 4.350 -0.000 0.000 0.208 14 E C -0.119 176.455 176.600 -0.043 0.000 0.997 14 E CA 0.560 56.918 56.400 -0.069 0.000 0.961 14 E CB 0.312 29.987 29.700 -0.042 0.000 1.030 14 E HN 0.768 nan 8.360 nan 0.000 0.483 15 S N -0.864 114.811 115.700 -0.042 0.000 2.638 15 S HA 0.243 4.713 4.470 -0.000 0.000 0.274 15 S C 0.379 174.959 174.600 -0.033 0.000 1.157 15 S CA -0.819 57.355 58.200 -0.043 0.000 0.826 15 S CB 1.745 64.907 63.200 -0.064 0.000 1.139 15 S HN -0.087 nan 8.310 nan 0.000 0.474 16 Q N 0.480 120.262 119.800 -0.030 0.000 2.436 16 Q HA -0.063 4.277 4.340 -0.000 0.000 0.209 16 Q C 0.915 176.907 176.000 -0.013 0.000 0.965 16 Q CA 1.355 57.149 55.803 -0.016 0.000 0.910 16 Q CB -0.134 28.595 28.738 -0.015 0.000 0.980 16 Q HN 0.808 nan 8.270 nan 0.000 0.491 17 D N -0.216 120.163 120.400 -0.035 0.000 2.347 17 D HA -0.067 4.573 4.640 -0.000 0.000 0.213 17 D C -0.028 176.264 176.300 -0.014 0.000 0.985 17 D CA 0.328 54.304 54.000 -0.040 0.000 0.879 17 D CB 0.132 40.878 40.800 -0.091 0.000 0.919 17 D HN 0.207 nan 8.370 nan 0.000 0.526 18 E N -0.169 120.040 120.200 0.015 0.000 2.250 18 E HA 0.470 4.820 4.350 -0.000 0.000 0.269 18 E C -0.882 175.824 176.600 0.178 0.000 1.018 18 E CA -1.040 55.440 56.400 0.133 0.000 0.873 18 E CB 2.031 31.858 29.700 0.212 0.000 1.134 18 E HN 0.009 nan 8.360 nan 0.000 0.403 19 L N 0.981 122.381 121.223 0.294 0.000 2.333 19 L HA 0.326 4.666 4.340 -0.000 0.000 0.280 19 L C -0.696 176.365 176.870 0.318 0.000 1.004 19 L CA -0.131 54.857 54.840 0.247 0.000 0.820 19 L CB 1.869 44.064 42.059 0.228 0.000 1.247 19 L HN 0.387 nan 8.230 nan 0.000 0.416 20 T N 6.764 121.427 114.554 0.182 0.000 2.851 20 T HA 0.568 4.918 4.350 -0.000 0.000 0.298 20 T C -0.041 174.773 174.700 0.191 0.000 0.977 20 T CA 0.141 62.330 62.100 0.148 0.000 1.126 20 T CB 0.026 68.921 68.868 0.045 0.000 0.916 20 T HN 0.585 nan 8.240 nan 0.000 0.529 21 I N -0.597 120.117 120.570 0.241 0.000 2.969 21 I HA 0.755 4.925 4.170 -0.000 0.000 0.307 21 I C -1.171 175.045 176.117 0.166 0.000 1.149 21 I CA -1.384 60.043 61.300 0.212 0.000 1.008 21 I CB 2.285 40.445 38.000 0.268 0.000 1.232 21 I HN 0.151 nan 8.210 nan 0.000 0.435 22 K N 2.542 123.008 120.400 0.110 0.000 2.316 22 K HA 0.398 4.718 4.320 -0.000 0.000 0.251 22 K C -0.544 176.078 176.600 0.036 0.000 0.934 22 K CA -0.614 55.713 56.287 0.065 0.000 0.802 22 K CB 2.183 34.707 32.500 0.041 0.000 1.171 22 K HN 0.909 nan 8.250 nan 0.000 0.426 23 S N -0.193 115.502 115.700 -0.007 0.000 2.558 23 S HA 0.252 4.721 4.470 -0.000 0.000 0.293 23 S C 1.183 175.758 174.600 -0.041 0.000 1.292 23 S CA 0.626 58.789 58.200 -0.061 0.000 1.063 23 S CB 0.233 63.354 63.200 -0.131 0.000 0.831 23 S HN 0.939 nan 8.310 nan 0.000 0.499 24 G N 1.915 110.689 108.800 -0.043 0.000 2.258 24 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.233 24 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.233 24 G C -0.271 174.625 174.900 -0.007 0.000 1.006 24 G CA 0.023 45.106 45.100 -0.028 0.000 0.620 24 G HN 0.776 nan 8.290 nan 0.000 0.511 25 D N 1.996 122.404 120.400 0.013 0.000 2.443 25 D HA 0.383 5.023 4.640 -0.000 0.000 0.239 25 D C 0.769 177.081 176.300 0.021 0.000 1.136 25 D CA 0.503 54.519 54.000 0.027 0.000 0.879 25 D CB 0.616 41.450 40.800 0.057 0.000 1.195 25 D HN 0.430 nan 8.370 nan 0.000 0.443 26 K N 0.861 121.263 120.400 0.003 0.000 2.172 26 K HA 0.499 4.819 4.320 -0.000 0.000 0.276 26 K C -0.214 176.372 176.600 -0.025 0.000 1.013 26 K CA -0.845 55.426 56.287 -0.027 0.000 0.913 26 K CB 1.620 34.081 32.500 -0.065 0.000 1.055 26 K HN 0.268 nan 8.250 nan 0.000 0.461 27 V N -0.572 119.322 119.914 -0.032 0.000 3.040 27 V HA 0.469 4.589 4.120 -0.000 0.000 0.312 27 V C -1.204 174.844 176.094 -0.075 0.000 1.115 27 V CA -1.237 61.071 62.300 0.013 0.000 0.998 27 V CB 0.935 32.831 31.823 0.122 0.000 1.042 27 V HN 0.589 nan 8.190 nan 0.000 0.433 28 Y N 1.836 122.172 120.300 0.061 0.000 2.304 28 Y HA 0.621 5.171 4.550 0.000 0.000 0.328 28 Y C 0.553 176.483 175.900 0.050 0.000 1.123 28 Y CA -0.515 57.611 58.100 0.043 0.000 1.218 28 Y CB 1.302 39.781 38.460 0.031 0.000 1.207 28 Y HN 0.508 nan 8.280 nan 0.000 0.495 29 I N 5.227 125.894 120.570 0.163 0.000 2.282 29 I HA 0.062 4.232 4.170 -0.000 0.000 0.290 29 I C 0.635 176.768 176.117 0.027 0.000 1.090 29 I CA 0.180 61.522 61.300 0.070 0.000 1.231 29 I CB 0.416 38.382 38.000 -0.057 0.000 1.434 29 I HN 0.721 nan 8.210 nan 0.000 0.487 30 L N 3.516 124.771 121.223 0.054 0.000 2.131 30 L HA 0.056 4.396 4.340 -0.000 0.000 0.206 30 L C 0.363 177.216 176.870 -0.029 0.000 1.087 30 L CA 1.112 55.963 54.840 0.018 0.000 0.767 30 L CB -0.155 41.923 42.059 0.032 0.000 0.917 30 L HN 0.614 nan 8.230 nan 0.000 0.441 31 D N -1.138 119.234 120.400 -0.048 0.000 2.977 31 D HA 0.148 4.788 4.640 -0.000 0.000 0.220 31 D C -0.961 175.186 176.300 -0.254 0.000 1.267 31 D CA -0.477 53.457 54.000 -0.110 0.000 0.884 31 D CB 1.454 42.233 40.800 -0.036 0.000 1.667 31 D HN 0.080 nan 8.370 nan 0.000 0.536 32 D N 2.028 122.158 120.400 -0.450 0.000 2.563 32 D HA 0.139 4.779 4.640 -0.000 0.000 0.237 32 D C 0.524 176.634 176.300 -0.318 0.000 1.282 32 D CA -0.164 53.335 54.000 -0.835 0.000 0.816 32 D CB 0.308 40.075 40.800 -1.721 0.000 1.066 32 D HN 0.281 nan 8.370 nan 0.000 0.501 33 K N 0.505 120.816 120.400 -0.149 0.000 2.242 33 K HA 0.168 4.488 4.320 -0.000 0.000 0.200 33 K C 1.682 178.291 176.600 0.014 0.000 1.050 33 K CA 0.259 56.513 56.287 -0.055 0.000 0.981 33 K CB 0.603 33.071 32.500 -0.054 0.000 0.795 33 K HN -0.050 nan 8.250 nan 0.000 0.477 34 K N 0.547 120.968 120.400 0.036 0.000 2.103 34 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 34 K C 0.827 177.489 176.600 0.103 0.000 1.052 34 K CA 0.655 56.980 56.287 0.063 0.000 0.945 34 K CB 0.242 32.781 32.500 0.065 0.000 0.722 34 K HN -0.075 nan 8.250 nan 0.000 0.443 35 S N -0.409 115.389 115.700 0.164 0.000 2.548 35 S HA 0.261 4.731 4.470 -0.000 0.000 0.276 35 S C -0.149 174.585 174.600 0.223 0.000 1.129 35 S CA -0.834 57.479 58.200 0.189 0.000 0.931 35 S CB 1.580 64.928 63.200 0.246 0.000 1.068 35 S HN 0.021 nan 8.310 nan 0.000 0.480 36 K N 1.870 122.345 120.400 0.125 0.000 2.432 36 K HA 0.043 4.363 4.320 -0.000 0.000 0.196 36 K C 0.235 176.771 176.600 -0.107 0.000 1.038 36 K CA 0.921 57.254 56.287 0.076 0.000 0.986 36 K CB 0.111 32.626 32.500 0.025 0.000 0.782 36 K HN 0.507 nan 8.250 nan 0.000 0.485 37 D N -1.235 119.073 120.400 -0.154 0.000 2.394 37 D HA 0.019 4.659 4.640 -0.000 0.000 0.226 37 D C -0.388 175.434 176.300 -0.796 0.000 0.990 37 D CA 0.656 54.354 54.000 -0.503 0.000 0.902 37 D CB 0.347 40.877 40.800 -0.450 0.000 1.038 37 D HN 0.071 nan 8.370 nan 0.000 0.499 38 W N 0.580 121.821 121.300 -0.099 0.000 2.499 38 W HA 0.333 4.993 4.660 -0.000 0.000 0.320 38 W C -0.788 175.843 176.519 0.186 0.000 1.010 38 W CA -1.043 56.266 57.345 -0.060 0.000 1.267 38 W CB 0.946 30.387 29.460 -0.031 0.000 1.316 38 W HN -0.253 nan 8.180 nan 0.000 0.431 39 W N 4.045 125.411 121.300 0.111 0.000 2.438 39 W HA 0.474 5.134 4.660 0.000 0.000 0.324 39 W C -0.050 176.536 176.519 0.111 0.000 1.119 39 W CA -2.251 55.144 57.345 0.083 0.000 1.221 39 W CB 0.881 30.360 29.460 0.032 0.000 1.253 39 W HN 0.044 nan 8.180 nan 0.000 0.555 40 M N 3.540 123.313 119.600 0.289 0.000 2.120 40 M HA 0.353 4.833 4.480 -0.000 0.000 0.354 40 M C -0.952 175.458 176.300 0.184 0.000 1.287 40 M CA 0.458 55.874 55.300 0.193 0.000 1.103 40 M CB 0.015 32.684 32.600 0.114 0.000 1.623 40 M HN 0.320 nan 8.290 nan 0.000 0.471 41 C N 3.458 122.876 119.300 0.196 0.000 2.848 41 C HA 0.776 5.236 4.460 -0.000 0.000 0.317 41 C C -0.690 174.407 174.990 0.179 0.000 1.260 41 C CA -0.789 58.349 59.018 0.200 0.000 1.656 41 C CB 2.222 30.099 27.740 0.229 0.000 2.174 41 C HN 0.797 nan 8.230 nan 0.000 0.479 42 Q N 0.870 120.798 119.800 0.213 0.000 2.347 42 Q HA 0.664 5.004 4.340 -0.000 0.000 0.271 42 Q C -1.624 174.543 176.000 0.278 0.000 1.064 42 Q CA -0.477 55.450 55.803 0.207 0.000 0.800 42 Q CB 1.223 30.045 28.738 0.140 0.000 1.304 42 Q HN 0.716 nan 8.270 nan 0.000 0.438 43 L N 2.942 124.289 121.223 0.207 0.000 2.456 43 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 43 L C -0.200 176.807 176.870 0.229 0.000 1.189 43 L CA -0.483 54.462 54.840 0.175 0.000 0.846 43 L CB 0.923 43.058 42.059 0.127 0.000 1.111 43 L HN 0.482 nan 8.230 nan 0.000 0.475 44 V N 2.651 122.640 119.914 0.126 0.000 2.715 44 V HA -0.026 4.094 4.120 -0.000 0.000 0.299 44 V C 0.567 176.730 176.094 0.115 0.000 1.054 44 V CA 0.306 62.663 62.300 0.096 0.000 1.077 44 V CB 0.955 32.695 31.823 -0.139 0.000 0.972 44 V HN 0.966 nan 8.190 nan 0.000 0.484 45 D N 2.135 122.625 120.400 0.151 0.000 2.723 45 D HA -0.174 4.466 4.640 -0.000 0.000 0.236 45 D C -0.185 176.168 176.300 0.089 0.000 1.138 45 D CA 1.383 55.444 54.000 0.100 0.000 0.676 45 D CB -0.883 39.954 40.800 0.060 0.000 1.069 45 D HN 0.865 nan 8.370 nan 0.000 0.430 46 S N -2.353 113.413 115.700 0.109 0.000 2.552 46 S HA 0.641 5.111 4.470 -0.000 0.000 0.272 46 S C 0.976 175.622 174.600 0.077 0.000 1.150 46 S CA -0.090 58.160 58.200 0.084 0.000 0.849 46 S CB 1.367 64.618 63.200 0.085 0.000 1.113 46 S HN 0.314 nan 8.310 nan 0.000 0.458 47 G N 1.933 110.764 108.800 0.053 0.000 2.920 47 G HA2 0.134 4.094 3.960 -0.000 0.000 0.208 47 G HA3 0.134 4.094 3.960 -0.000 0.000 0.208 47 G C 0.148 175.075 174.900 0.045 0.000 1.159 47 G CA 0.108 45.231 45.100 0.038 0.000 0.784 47 G HN 0.516 nan 8.290 nan 0.000 0.535 48 K N 1.637 122.075 120.400 0.063 0.000 2.297 48 K HA 0.344 4.664 4.320 -0.000 0.000 0.286 48 K C -0.098 176.554 176.600 0.085 0.000 1.053 48 K CA 0.044 56.372 56.287 0.069 0.000 0.940 48 K CB 1.439 33.985 32.500 0.075 0.000 1.019 48 K HN 0.291 nan 8.250 nan 0.000 0.475 49 S N 0.473 116.218 115.700 0.076 0.000 2.632 49 S HA 0.918 5.388 4.470 -0.000 0.000 0.289 49 S C -0.043 174.613 174.600 0.093 0.000 1.115 49 S CA -0.507 57.746 58.200 0.089 0.000 0.889 49 S CB 2.500 65.737 63.200 0.063 0.000 1.116 49 S HN 0.787 nan 8.310 nan 0.000 0.486 50 G N -0.096 108.772 108.800 0.114 0.000 2.320 50 G HA2 0.364 4.324 3.960 -0.000 0.000 0.297 50 G HA3 0.364 4.324 3.960 -0.000 0.000 0.297 50 G C -1.939 173.055 174.900 0.156 0.000 1.344 50 G CA -1.097 44.072 45.100 0.114 0.000 0.851 50 G HN 0.837 nan 8.290 nan 0.000 0.567 51 L N 0.409 121.720 121.223 0.145 0.000 2.371 51 L HA 0.663 5.003 4.340 -0.000 0.000 0.272 51 L C 0.709 177.768 176.870 0.315 0.000 1.124 51 L CA -0.803 54.162 54.840 0.209 0.000 0.816 51 L CB 1.222 43.325 42.059 0.074 0.000 1.129 51 L HN 0.755 nan 8.230 nan 0.000 0.448 52 V N 0.949 121.055 119.914 0.319 0.000 3.078 52 V HA 0.632 4.752 4.120 -0.000 0.000 0.311 52 V C -2.773 173.174 176.094 -0.245 0.000 1.138 52 V CA -2.726 59.596 62.300 0.036 0.000 1.007 52 V CB 1.891 33.741 31.823 0.044 0.000 1.045 52 V HN 0.467 nan 8.190 nan 0.000 0.432 53 P HA 0.320 nan 4.420 nan 0.000 0.271 53 P C 0.732 177.448 177.300 -0.973 0.000 1.226 53 P CA 0.501 62.822 63.100 -1.298 0.000 0.765 53 P CB 1.242 31.818 31.700 -1.873 0.000 0.835 54 A N 4.658 126.828 122.820 -1.083 0.000 1.917 54 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 54 A C 1.878 178.804 177.584 -1.096 0.000 1.182 54 A CA 1.805 52.898 52.037 -1.573 0.000 0.633 54 A CB -1.184 16.771 19.000 -1.742 0.000 0.819 54 A HN 0.707 nan 8.150 nan 0.000 0.448 55 Q N -2.055 117.303 119.800 -0.737 0.000 2.515 55 Q HA -0.034 4.306 4.340 -0.000 0.000 0.212 55 Q C 0.831 176.840 176.000 0.016 0.000 0.970 55 Q CA 0.736 56.320 55.803 -0.364 0.000 0.941 55 Q CB -0.266 28.285 28.738 -0.311 0.000 0.998 55 Q HN 0.532 nan 8.270 nan 0.000 0.518 56 F N 0.875 120.651 119.950 -0.290 0.000 2.789 56 F HA 0.273 4.800 4.527 -0.000 0.000 0.300 56 F C 0.626 176.424 175.800 -0.003 0.000 1.132 56 F CA -0.736 57.249 58.000 -0.024 0.000 1.404 56 F CB 0.414 39.374 39.000 -0.067 0.000 1.114 56 F HN 0.027 nan 8.300 nan 0.000 0.584 57 I N 0.808 121.414 120.570 0.061 0.000 2.355 57 I HA 0.169 4.339 4.170 -0.000 0.000 0.288 57 I C 0.202 176.407 176.117 0.147 0.000 0.999 57 I CA -0.886 60.487 61.300 0.123 0.000 1.163 57 I CB 1.001 39.146 38.000 0.241 0.000 1.316 57 I HN 0.018 nan 8.210 nan 0.000 0.454 58 E N 8.463 128.744 120.200 0.135 0.000 2.089 58 E HA 0.356 4.706 4.350 -0.000 0.000 0.284 58 E C -2.379 174.306 176.600 0.143 0.000 1.023 58 E CA -1.765 54.709 56.400 0.124 0.000 0.819 58 E CB 1.112 30.851 29.700 0.065 0.000 1.076 58 E HN 0.262 nan 8.360 nan 0.000 0.396 59 P HA -0.064 nan 4.420 nan 0.000 0.266 59 P C -0.477 176.863 177.300 0.067 0.000 1.195 59 P CA -0.115 63.062 63.100 0.128 0.000 0.768 59 P CB 0.798 32.571 31.700 0.121 0.000 0.838 60 V N 0.000 119.937 119.914 0.038 0.000 2.409 60 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 60 V CA 0.000 62.309 62.300 0.016 0.000 1.235 60 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556