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 1hz6_1_C DATA FIRST_RESID 2 DATA SEQUENCE EEVTIKANLI FANGSTQTAE FKGTFEKATS EAYAYADTLK KDNGEWTVDV DATA SEQUENCE ADKGYTLNIK FAG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.646 176.600 0.076 0.000 1.382 2 E CA 0.000 56.435 56.400 0.059 0.000 0.976 2 E CB 0.000 29.739 29.700 0.065 0.000 0.812 3 E N 2.647 122.888 120.200 0.068 0.000 2.301 3 E HA 0.458 4.808 4.350 -0.001 0.000 0.275 3 E C -0.285 176.377 176.600 0.103 0.000 1.030 3 E CA -0.700 55.743 56.400 0.072 0.000 0.852 3 E CB 1.545 31.274 29.700 0.049 0.000 1.060 3 E HN 0.471 nan 8.360 nan 0.000 0.401 4 V N 0.289 120.269 119.914 0.111 0.000 3.167 4 V HA 0.667 4.786 4.120 -0.001 0.000 0.310 4 V C -0.697 175.457 176.094 0.099 0.000 1.207 4 V CA -0.766 61.635 62.300 0.167 0.000 1.059 4 V CB 2.047 34.032 31.823 0.271 0.000 1.079 4 V HN 0.632 nan 8.190 nan 0.000 0.446 5 T N 3.593 118.229 114.554 0.137 0.000 2.847 5 T HA 0.646 4.996 4.350 -0.001 0.000 0.291 5 T C -0.690 174.050 174.700 0.066 0.000 0.998 5 T CA -0.147 61.993 62.100 0.068 0.000 0.967 5 T CB 0.933 69.832 68.868 0.052 0.000 0.954 5 T HN 0.599 nan 8.240 nan 0.000 0.441 6 I N 3.358 123.908 120.570 -0.033 0.000 2.336 6 I HA 0.387 4.557 4.170 -0.001 0.000 0.292 6 I C 0.382 176.497 176.117 -0.004 0.000 0.991 6 I CA -0.816 60.424 61.300 -0.099 0.000 1.227 6 I CB 1.452 39.286 38.000 -0.276 0.000 1.366 6 I HN 0.523 nan 8.210 nan 0.000 0.466 7 K N 5.449 125.854 120.400 0.008 0.000 2.211 7 K HA 0.690 5.009 4.320 -0.001 0.000 0.275 7 K C -0.818 175.794 176.600 0.021 0.000 1.024 7 K CA -0.435 55.854 56.287 0.004 0.000 0.887 7 K CB 1.292 33.801 32.500 0.014 0.000 1.084 7 K HN 0.754 nan 8.250 nan 0.000 0.463 8 A N 4.649 127.496 122.820 0.045 0.000 2.304 8 A HA 0.381 4.700 4.320 -0.001 0.000 0.314 8 A C -1.156 176.463 177.584 0.057 0.000 1.187 8 A CA -0.965 51.116 52.037 0.074 0.000 0.810 8 A CB 0.633 19.742 19.000 0.183 0.000 1.183 8 A HN 0.803 nan 8.150 nan 0.000 0.487 9 N N 2.598 121.327 118.700 0.048 0.000 2.485 9 N HA 0.374 5.113 4.740 -0.001 0.000 0.243 9 N C -1.300 174.244 175.510 0.056 0.000 0.987 9 N CA -0.122 52.947 53.050 0.033 0.000 0.940 9 N CB 1.391 39.894 38.487 0.026 0.000 1.122 9 N HN 0.506 nan 8.380 nan 0.000 0.509 10 L N 3.620 124.871 121.223 0.047 0.000 2.261 10 L HA 0.461 4.801 4.340 -0.001 0.000 0.289 10 L C 0.245 177.083 176.870 -0.053 0.000 1.059 10 L CA -0.051 54.847 54.840 0.097 0.000 0.816 10 L CB 0.420 42.539 42.059 0.100 0.000 1.191 10 L HN 0.320 nan 8.230 nan 0.000 0.431 11 I N 3.589 124.235 120.570 0.126 0.000 2.355 11 I HA 0.344 4.513 4.170 -0.001 0.000 0.288 11 I C -0.327 175.988 176.117 0.329 0.000 0.999 11 I CA -0.523 60.828 61.300 0.086 0.000 1.163 11 I CB 0.822 38.893 38.000 0.119 0.000 1.316 11 I HN 0.246 nan 8.210 nan 0.000 0.454 12 F N 3.331 123.344 119.950 0.106 0.000 2.378 12 F HA 0.325 4.851 4.527 -0.002 0.000 0.319 12 F C 1.581 177.445 175.800 0.106 0.000 1.155 12 F CA -0.853 57.191 58.000 0.074 0.000 1.157 12 F CB 0.712 39.675 39.000 -0.062 0.000 1.252 12 F HN 0.525 nan 8.300 nan 0.000 0.550 13 A N 1.536 124.544 122.820 0.314 0.000 2.024 13 A HA -0.229 4.090 4.320 -0.001 0.000 0.220 13 A C 1.682 179.353 177.584 0.145 0.000 1.164 13 A CA 1.727 53.878 52.037 0.190 0.000 0.643 13 A CB -1.054 18.027 19.000 0.135 0.000 0.806 13 A HN 0.756 nan 8.150 nan 0.000 0.451 14 N N -1.343 117.453 118.700 0.159 0.000 2.461 14 N HA 0.238 4.977 4.740 -0.001 0.000 0.188 14 N C 1.044 176.619 175.510 0.108 0.000 1.134 14 N CA 1.289 54.408 53.050 0.115 0.000 0.878 14 N CB -0.277 38.271 38.487 0.102 0.000 0.972 14 N HN 0.747 nan 8.380 nan 0.000 0.456 15 G N -1.044 107.831 108.800 0.124 0.000 2.213 15 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.236 15 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.236 15 G C 0.003 174.928 174.900 0.042 0.000 0.991 15 G CA 0.220 45.366 45.100 0.077 0.000 0.629 15 G HN 0.637 nan 8.290 nan 0.000 0.517 16 S N 1.227 116.962 115.700 0.058 0.000 2.516 16 S HA 0.556 5.025 4.470 -0.001 0.000 0.282 16 S C 0.424 174.894 174.600 -0.217 0.000 1.286 16 S CA 1.252 59.429 58.200 -0.037 0.000 1.066 16 S CB 0.461 63.689 63.200 0.048 0.000 0.884 16 S HN 0.591 nan 8.310 nan 0.000 0.491 17 T N 5.360 119.805 114.554 -0.182 0.000 2.893 17 T HA 0.585 4.934 4.350 -0.001 0.000 0.291 17 T C -1.050 173.541 174.700 -0.182 0.000 1.028 17 T CA -0.844 61.136 62.100 -0.200 0.000 0.995 17 T CB 1.651 70.466 68.868 -0.089 0.000 1.051 17 T HN 0.770 nan 8.240 nan 0.000 0.470 18 Q N 0.126 119.821 119.800 -0.176 0.000 2.379 18 Q HA 0.723 5.062 4.340 -0.001 0.000 0.278 18 Q C -1.635 174.328 176.000 -0.062 0.000 1.068 18 Q CA -1.030 54.707 55.803 -0.110 0.000 0.816 18 Q CB 1.898 30.573 28.738 -0.104 0.000 1.387 18 Q HN 0.442 nan 8.270 nan 0.000 0.413 19 T N 1.126 115.645 114.554 -0.059 0.000 2.809 19 T HA 0.758 5.108 4.350 -0.001 0.000 0.284 19 T C -1.118 173.518 174.700 -0.106 0.000 0.992 19 T CA -0.467 61.599 62.100 -0.058 0.000 0.957 19 T CB 1.333 70.167 68.868 -0.056 0.000 0.942 19 T HN 0.711 nan 8.240 nan 0.000 0.439 20 A N 3.383 126.122 122.820 -0.134 0.000 2.401 20 A HA 0.811 5.130 4.320 -0.001 0.000 0.310 20 A C -0.716 176.588 177.584 -0.467 0.000 1.075 20 A CA -0.855 50.975 52.037 -0.344 0.000 0.746 20 A CB 1.359 20.120 19.000 -0.398 0.000 1.277 20 A HN 0.761 nan 8.150 nan 0.000 0.425 21 E N 0.478 120.291 120.200 -0.645 0.000 2.222 21 E HA 0.580 4.929 4.350 -0.001 0.000 0.267 21 E C -1.828 174.315 176.600 -0.762 0.000 0.884 21 E CA -0.246 55.856 56.400 -0.496 0.000 0.764 21 E CB 2.068 31.622 29.700 -0.244 0.000 1.169 21 E HN 0.498 nan 8.360 nan 0.000 0.413 22 F N 1.588 121.467 119.950 -0.119 0.000 2.507 22 F HA 0.410 4.936 4.527 -0.001 0.000 0.325 22 F C 0.278 176.014 175.800 -0.107 0.000 1.116 22 F CA -0.947 56.980 58.000 -0.123 0.000 0.930 22 F CB 1.448 40.356 39.000 -0.154 0.000 1.146 22 F HN 0.015 nan 8.300 nan 0.000 0.447 23 K N 2.073 122.511 120.400 0.063 0.000 2.159 23 K HA 0.856 5.175 4.320 -0.001 0.000 0.266 23 K C 0.084 176.704 176.600 0.033 0.000 0.975 23 K CA -0.751 55.554 56.287 0.030 0.000 0.865 23 K CB 2.017 34.521 32.500 0.007 0.000 1.087 23 K HN 0.912 nan 8.250 nan 0.000 0.446 24 G N 0.396 109.210 108.800 0.022 0.000 2.345 24 G HA2 -0.000 3.959 3.960 -0.001 0.000 0.285 24 G HA3 -0.000 3.959 3.960 -0.001 0.000 0.285 24 G C -0.684 174.231 174.900 0.025 0.000 1.297 24 G CA -0.773 44.338 45.100 0.018 0.000 0.875 24 G HN 0.564 nan 8.290 nan 0.000 0.506 25 T N -1.451 113.121 114.554 0.031 0.000 2.802 25 T HA 0.349 4.699 4.350 -0.001 0.000 0.305 25 T C 1.287 176.028 174.700 0.067 0.000 1.053 25 T CA 0.698 62.837 62.100 0.065 0.000 1.058 25 T CB 0.789 69.696 68.868 0.065 0.000 0.988 25 T HN 0.929 nan 8.240 nan 0.000 0.539 26 F N 0.652 120.579 119.950 -0.040 0.000 2.095 26 F HA -0.059 4.471 4.527 0.006 0.000 0.298 26 F C 2.582 178.327 175.800 -0.093 0.000 1.104 26 F CA 2.160 60.102 58.000 -0.097 0.000 1.232 26 F CB -0.263 38.675 39.000 -0.104 0.000 0.987 26 F HN 0.914 nan 8.300 nan 0.000 0.475 27 E N -0.009 120.306 120.200 0.192 0.000 2.047 27 E HA -0.287 4.063 4.350 -0.001 0.000 0.191 27 E C 2.197 178.784 176.600 -0.021 0.000 0.987 27 E CA 1.345 57.806 56.400 0.101 0.000 0.799 27 E CB -0.141 29.624 29.700 0.107 0.000 0.752 27 E HN 0.176 nan 8.360 nan 0.000 0.449 28 K N 0.618 121.004 120.400 -0.022 0.000 2.057 28 K HA -0.049 4.270 4.320 -0.001 0.000 0.206 28 K C 1.768 178.296 176.600 -0.120 0.000 1.050 28 K CA 1.481 57.737 56.287 -0.051 0.000 0.935 28 K CB -0.489 31.999 32.500 -0.019 0.000 0.715 28 K HN 0.183 nan 8.250 nan 0.000 0.439 29 A N -0.347 122.387 122.820 -0.143 0.000 1.902 29 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 29 A C 2.254 179.630 177.584 -0.347 0.000 1.181 29 A CA 2.217 54.147 52.037 -0.178 0.000 0.623 29 A CB -1.115 17.797 19.000 -0.146 0.000 0.818 29 A HN 0.433 nan 8.150 nan 0.000 0.443 30 T N 0.630 114.924 114.554 -0.433 0.000 2.708 30 T HA -0.155 4.195 4.350 -0.001 0.000 0.266 30 T C 2.358 176.740 174.700 -0.530 0.000 1.037 30 T CA 2.048 63.803 62.100 -0.575 0.000 1.146 30 T CB -0.452 68.115 68.868 -0.502 0.000 0.865 30 T HN 0.804 nan 8.240 nan 0.000 0.435 31 S N 1.747 117.290 115.700 -0.263 0.000 2.399 31 S HA -0.127 4.342 4.470 -0.001 0.000 0.231 31 S C 1.845 176.312 174.600 -0.222 0.000 1.022 31 S CA 1.091 59.216 58.200 -0.125 0.000 0.983 31 S CB -0.441 62.738 63.200 -0.036 0.000 0.803 31 S HN 0.591 nan 8.310 nan 0.000 0.480 32 E N 1.759 121.737 120.200 -0.370 0.000 2.106 32 E HA 0.014 4.363 4.350 -0.001 0.000 0.192 32 E C 2.446 178.504 176.600 -0.902 0.000 0.984 32 E CA 0.961 57.041 56.400 -0.533 0.000 0.806 32 E CB -0.419 28.955 29.700 -0.544 0.000 0.750 32 E HN 0.710 nan 8.360 nan 0.000 0.458 33 A N 0.714 122.879 122.820 -1.091 0.000 1.877 33 A HA -0.182 4.138 4.320 -0.001 0.000 0.216 33 A C 1.777 179.090 177.584 -0.452 0.000 1.186 33 A CA 1.258 52.727 52.037 -0.947 0.000 0.620 33 A CB -0.676 17.915 19.000 -0.681 0.000 0.822 33 A HN 0.236 nan 8.150 nan 0.000 0.443 34 Y N -0.203 119.900 120.300 -0.329 0.000 2.314 34 Y HA 0.073 4.620 4.550 -0.004 0.000 0.293 34 Y C 2.858 178.692 175.900 -0.110 0.000 1.129 34 Y CA 0.029 57.961 58.100 -0.281 0.000 1.201 34 Y CB -1.037 37.414 38.460 -0.014 0.000 0.999 34 Y HN 0.327 nan 8.280 nan 0.000 0.541 35 A N -0.721 122.131 122.820 0.053 0.000 1.930 35 A HA -0.235 4.084 4.320 -0.001 0.000 0.217 35 A C 2.087 179.727 177.584 0.093 0.000 1.175 35 A CA 1.498 53.582 52.037 0.079 0.000 0.627 35 A CB -1.228 17.786 19.000 0.024 0.000 0.815 35 A HN 0.484 nan 8.150 nan 0.000 0.443 36 Y N 0.737 120.976 120.300 -0.102 0.000 2.200 36 Y HA -0.042 4.507 4.550 -0.002 0.000 0.290 36 Y C 2.627 178.548 175.900 0.035 0.000 1.137 36 Y CA 0.899 58.982 58.100 -0.028 0.000 1.163 36 Y CB -0.728 37.714 38.460 -0.030 0.000 0.988 36 Y HN 0.298 nan 8.280 nan 0.000 0.518 37 A N 0.016 122.731 122.820 -0.174 0.000 1.940 37 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 37 A C 1.952 179.563 177.584 0.045 0.000 1.176 37 A CA 2.000 53.882 52.037 -0.259 0.000 0.631 37 A CB -0.819 17.545 19.000 -1.061 0.000 0.814 37 A HN 0.500 nan 8.150 nan 0.000 0.446 38 D N -0.465 120.050 120.400 0.192 0.000 2.178 38 D HA -0.115 4.525 4.640 -0.001 0.000 0.201 38 D C 2.254 178.667 176.300 0.188 0.000 0.980 38 D CA 1.920 56.130 54.000 0.350 0.000 0.842 38 D CB -0.505 40.472 40.800 0.296 0.000 0.948 38 D HN 0.640 nan 8.370 nan 0.000 0.472 39 T N -1.669 112.931 114.554 0.076 0.000 3.007 39 T HA -0.033 4.316 4.350 -0.001 0.000 0.270 39 T C 1.911 176.606 174.700 -0.008 0.000 1.107 39 T CA 0.488 62.609 62.100 0.035 0.000 1.118 39 T CB -0.249 68.640 68.868 0.035 0.000 0.889 39 T HN 0.132 nan 8.240 nan 0.000 0.506 40 L N -0.538 120.675 121.223 -0.015 0.000 2.607 40 L HA 0.327 4.666 4.340 -0.001 0.000 0.228 40 L C 2.561 179.454 176.870 0.038 0.000 1.123 40 L CA 0.058 54.852 54.840 -0.078 0.000 0.890 40 L CB -0.108 41.802 42.059 -0.250 0.000 1.103 40 L HN 0.151 nan 8.230 nan 0.000 0.468 41 K N 0.494 121.038 120.400 0.239 0.000 2.097 41 K HA -0.193 4.126 4.320 -0.001 0.000 0.205 41 K C 1.973 178.626 176.600 0.089 0.000 1.050 41 K CA 0.953 57.398 56.287 0.265 0.000 0.938 41 K CB 0.041 32.699 32.500 0.264 0.000 0.718 41 K HN -0.016 nan 8.250 nan 0.000 0.442 42 K N 1.721 122.146 120.400 0.040 0.000 2.020 42 K HA -0.181 4.138 4.320 -0.001 0.000 0.212 42 K C 1.239 177.815 176.600 -0.040 0.000 1.050 42 K CA 1.985 58.272 56.287 0.001 0.000 0.929 42 K CB -0.042 32.456 32.500 -0.003 0.000 0.714 42 K HN 0.088 nan 8.250 nan 0.000 0.443 43 D N -1.012 119.331 120.400 -0.094 0.000 2.367 43 D HA 0.044 4.683 4.640 -0.001 0.000 0.207 43 D C 0.460 176.611 176.300 -0.249 0.000 1.034 43 D CA 0.354 54.263 54.000 -0.153 0.000 0.861 43 D CB 0.262 40.960 40.800 -0.170 0.000 0.943 43 D HN 0.290 nan 8.370 nan 0.000 0.515 44 N N 0.100 118.636 118.700 -0.274 0.000 2.159 44 N HA 0.222 4.962 4.740 -0.001 0.000 0.217 44 N C 0.960 176.468 175.510 -0.004 0.000 1.223 44 N CA 0.341 53.172 53.050 -0.365 0.000 0.896 44 N CB 2.629 40.493 38.487 -1.037 0.000 1.064 44 N HN 0.104 nan 8.380 nan 0.000 0.518 45 G N 1.458 110.313 108.800 0.091 0.000 2.710 45 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.668 45 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.668 45 G C -0.828 174.218 174.900 0.244 0.000 1.320 45 G CA -0.755 44.432 45.100 0.145 0.000 0.860 45 G HN 0.024 nan 8.290 nan 0.000 0.538 46 E N 0.105 120.360 120.200 0.091 0.000 2.404 46 E HA 0.335 4.684 4.350 -0.001 0.000 0.261 46 E C 0.545 177.111 176.600 -0.057 0.000 1.074 46 E CA 0.367 56.740 56.400 -0.044 0.000 0.917 46 E CB 0.591 30.207 29.700 -0.140 0.000 0.965 46 E HN 0.638 nan 8.360 nan 0.000 0.433 47 W N 0.342 121.465 121.300 -0.295 0.000 2.799 47 W HA 0.664 5.322 4.660 -0.004 0.000 0.349 47 W C -0.546 175.785 176.519 -0.312 0.000 1.100 47 W CA -0.889 56.156 57.345 -0.501 0.000 1.174 47 W CB 1.025 29.849 29.460 -1.060 0.000 1.427 47 W HN 0.313 nan 8.180 nan 0.000 0.547 48 T N 0.257 114.865 114.554 0.089 0.000 2.883 48 T HA 0.587 4.937 4.350 -0.001 0.000 0.296 48 T C -1.663 173.145 174.700 0.181 0.000 1.117 48 T CA -0.363 61.771 62.100 0.057 0.000 1.006 48 T CB 1.856 70.707 68.868 -0.027 0.000 1.191 48 T HN 0.358 nan 8.240 nan 0.000 0.508 49 V N 3.106 123.111 119.914 0.152 0.000 2.540 49 V HA 0.495 4.614 4.120 -0.001 0.000 0.302 49 V C -0.678 175.483 176.094 0.111 0.000 1.035 49 V CA -0.893 61.503 62.300 0.161 0.000 0.873 49 V CB 1.714 33.674 31.823 0.227 0.000 0.992 49 V HN 0.899 nan 8.190 nan 0.000 0.428 50 D N 3.724 124.185 120.400 0.101 0.000 2.359 50 D HA 0.385 5.024 4.640 -0.001 0.000 0.230 50 D C -0.433 175.923 176.300 0.093 0.000 1.118 50 D CA -0.048 54.002 54.000 0.083 0.000 0.844 50 D CB 1.616 42.459 40.800 0.072 0.000 1.059 50 D HN 0.262 nan 8.370 nan 0.000 0.493 51 V N 2.773 122.744 119.914 0.095 0.000 2.546 51 V HA 0.736 4.855 4.120 -0.001 0.000 0.284 51 V C 0.653 176.804 176.094 0.095 0.000 1.050 51 V CA -0.411 61.953 62.300 0.106 0.000 0.981 51 V CB 0.834 32.728 31.823 0.118 0.000 0.990 51 V HN 0.766 nan 8.190 nan 0.000 0.474 52 A N 2.690 125.571 122.820 0.102 0.000 2.532 52 A HA 0.708 5.027 4.320 -0.001 0.000 0.290 52 A C -0.209 177.450 177.584 0.125 0.000 1.143 52 A CA -0.529 51.565 52.037 0.095 0.000 0.728 52 A CB 1.064 20.109 19.000 0.076 0.000 1.317 52 A HN 0.818 nan 8.150 nan 0.000 0.414 53 D N 0.622 121.089 120.400 0.111 0.000 2.686 53 D HA -0.167 4.472 4.640 -0.001 0.000 0.235 53 D C -0.015 176.418 176.300 0.222 0.000 1.160 53 D CA 1.612 55.691 54.000 0.132 0.000 0.645 53 D CB -1.098 39.779 40.800 0.129 0.000 1.039 53 D HN 0.825 nan 8.370 nan 0.000 0.423 54 K N -2.547 117.966 120.400 0.189 0.000 3.130 54 K HA -0.231 4.089 4.320 -0.001 0.000 0.282 54 K C 1.085 177.873 176.600 0.314 0.000 1.145 54 K CA 0.956 57.378 56.287 0.225 0.000 0.831 54 K CB -1.815 30.815 32.500 0.218 0.000 1.226 54 K HN 0.693 nan 8.250 nan 0.000 0.478 55 G N -1.228 107.741 108.800 0.282 0.000 2.184 55 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.206 55 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.206 55 G C 0.419 175.397 174.900 0.130 0.000 0.995 55 G CA 0.215 45.470 45.100 0.258 0.000 0.651 55 G HN 0.263 nan 8.290 nan 0.000 0.511 56 Y N 1.419 121.804 120.300 0.141 0.000 2.517 56 Y HA 0.338 4.886 4.550 -0.002 0.000 0.281 56 Y C 1.494 177.402 175.900 0.013 0.000 1.125 56 Y CA 1.554 59.691 58.100 0.062 0.000 1.283 56 Y CB 0.809 39.323 38.460 0.089 0.000 1.042 56 Y HN 0.177 nan 8.280 nan 0.000 0.547 57 T N 2.075 116.725 114.554 0.159 0.000 2.815 57 T HA 0.491 4.840 4.350 -0.001 0.000 0.289 57 T C -0.770 173.976 174.700 0.075 0.000 1.000 57 T CA -0.491 61.666 62.100 0.095 0.000 0.958 57 T CB 0.636 69.559 68.868 0.092 0.000 0.944 57 T HN -0.118 nan 8.240 nan 0.000 0.442 58 L N 4.222 125.474 121.223 0.048 0.000 2.295 58 L HA 0.468 4.807 4.340 -0.001 0.000 0.281 58 L C 0.088 177.002 176.870 0.073 0.000 1.018 58 L CA -0.903 53.977 54.840 0.067 0.000 0.841 58 L CB 0.769 42.846 42.059 0.030 0.000 1.218 58 L HN 0.487 nan 8.230 nan 0.000 0.424 59 N N 5.501 124.252 118.700 0.085 0.000 2.602 59 N HA 0.321 5.060 4.740 -0.001 0.000 0.238 59 N C -0.308 175.258 175.510 0.093 0.000 1.084 59 N CA -0.087 53.011 53.050 0.080 0.000 0.952 59 N CB 1.226 39.757 38.487 0.073 0.000 1.244 59 N HN 0.522 nan 8.380 nan 0.000 0.512 60 I N 2.270 122.889 120.570 0.083 0.000 2.347 60 I HA 0.073 4.242 4.170 -0.001 0.000 0.294 60 I C 0.479 176.647 176.117 0.086 0.000 1.090 60 I CA -0.050 61.271 61.300 0.036 0.000 1.314 60 I CB 0.226 38.166 38.000 -0.101 0.000 1.423 60 I HN -0.011 nan 8.210 nan 0.000 0.503 61 K N 6.565 127.012 120.400 0.079 0.000 2.213 61 K HA 0.508 4.827 4.320 -0.001 0.000 0.270 61 K C -0.965 175.702 176.600 0.111 0.000 1.002 61 K CA -0.562 55.826 56.287 0.169 0.000 0.868 61 K CB 1.481 34.063 32.500 0.137 0.000 1.093 61 K HN 0.206 nan 8.250 nan 0.000 0.454 62 F N 0.615 120.711 119.950 0.244 0.000 2.397 62 F HA 0.249 4.777 4.527 0.001 0.000 0.331 62 F C 1.333 177.216 175.800 0.139 0.000 1.090 62 F CA -0.528 57.610 58.000 0.230 0.000 1.065 62 F CB 1.344 40.495 39.000 0.251 0.000 1.184 62 F HN 0.650 nan 8.300 nan 0.000 0.499 63 A N 2.137 125.099 122.820 0.235 0.000 2.067 63 A HA 0.429 4.749 4.320 -0.001 0.000 0.217 63 A C 1.291 178.942 177.584 0.111 0.000 1.156 63 A CA 0.921 53.036 52.037 0.130 0.000 0.683 63 A CB -1.157 17.882 19.000 0.066 0.000 0.808 63 A HN 1.392 nan 8.150 nan 0.000 0.455 64 G N 0.000 108.872 108.800 0.119 0.000 5.446 64 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 64 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 64 G CA 0.000 45.126 45.100 0.044 0.000 0.502 64 G HN 0.000 nan 8.290 nan 0.000 0.925