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 1yce_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDMLFAKTVV LAASAVGAGT AMIAGIGPGV GQGYAAGKAV ESVARQPEAK DATA SEQUENCE GDIISTMVLG QAVAESTGIY SLVIALILLY ANPFVGLLG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.253 55.300 -0.079 0.000 0.988 1 M CB 0.000 32.483 32.600 -0.195 0.000 1.302 2 D N 2.158 122.599 120.400 0.068 0.000 2.383 2 D HA 0.288 4.928 4.640 0.000 0.000 0.248 2 D C 0.531 176.886 176.300 0.091 0.000 1.170 2 D CA -0.484 53.564 54.000 0.080 0.000 0.977 2 D CB 0.808 41.663 40.800 0.092 0.000 1.120 2 D HN 0.689 nan 8.370 nan 0.000 0.481 3 M N 0.652 120.294 119.600 0.070 0.000 2.288 3 M HA 0.092 4.573 4.480 0.000 0.000 0.266 3 M C 1.435 177.785 176.300 0.085 0.000 1.072 3 M CA 0.897 56.233 55.300 0.061 0.000 1.132 3 M CB -0.599 32.026 32.600 0.042 0.000 1.386 3 M HN 0.528 nan 8.290 nan 0.000 0.432 4 L N -0.471 120.808 121.223 0.093 0.000 2.093 4 L HA -0.085 4.256 4.340 0.000 0.000 0.208 4 L C 2.133 179.093 176.870 0.151 0.000 1.085 4 L CA 1.851 56.744 54.840 0.088 0.000 0.755 4 L CB -1.014 41.075 42.059 0.051 0.000 0.904 4 L HN 0.461 nan 8.230 nan 0.000 0.435 5 F N -0.424 119.525 119.950 -0.001 0.000 2.134 5 F HA -0.243 4.285 4.527 0.000 0.000 0.299 5 F C 2.306 178.102 175.800 -0.006 0.000 1.097 5 F CA 0.899 58.896 58.000 -0.004 0.000 1.264 5 F CB 0.012 39.009 39.000 -0.005 0.000 1.001 5 F HN 0.225 nan 8.300 nan 0.000 0.479 6 A N 0.550 123.488 122.820 0.196 0.000 1.858 6 A HA -0.236 4.084 4.320 0.000 0.000 0.216 6 A C 2.116 179.749 177.584 0.082 0.000 1.190 6 A CA 1.920 53.993 52.037 0.060 0.000 0.617 6 A CB -0.698 18.311 19.000 0.014 0.000 0.827 6 A HN 0.389 nan 8.150 nan 0.000 0.443 7 K N -1.016 119.438 120.400 0.090 0.000 2.057 7 K HA -0.106 4.215 4.320 0.000 0.000 0.207 7 K C 2.172 178.820 176.600 0.081 0.000 1.049 7 K CA 1.716 58.049 56.287 0.077 0.000 0.931 7 K CB -0.504 32.035 32.500 0.065 0.000 0.714 7 K HN 0.472 nan 8.250 nan 0.000 0.440 8 T N 1.163 115.778 114.554 0.102 0.000 2.635 8 T HA -0.159 4.191 4.350 0.000 0.000 0.267 8 T C 1.950 176.706 174.700 0.093 0.000 1.040 8 T CA 1.779 63.929 62.100 0.083 0.000 1.156 8 T CB -0.301 68.607 68.868 0.067 0.000 0.863 8 T HN 0.232 nan 8.240 nan 0.000 0.430 9 V N 0.517 120.517 119.914 0.143 0.000 2.548 9 V HA -0.029 4.091 4.120 0.000 0.000 0.249 9 V C 2.281 178.393 176.094 0.030 0.000 1.055 9 V CA 1.251 63.610 62.300 0.099 0.000 1.065 9 V CB -0.640 31.258 31.823 0.126 0.000 0.681 9 V HN 0.338 nan 8.190 nan 0.000 0.462 10 V N 0.308 120.234 119.914 0.020 0.000 2.358 10 V HA -0.157 3.964 4.120 0.000 0.000 0.246 10 V C 2.567 178.686 176.094 0.040 0.000 1.047 10 V CA 2.434 64.726 62.300 -0.013 0.000 1.035 10 V CB -0.391 31.437 31.823 0.009 0.000 0.658 10 V HN 0.540 nan 8.190 nan 0.000 0.452 11 L N -0.172 121.087 121.223 0.059 0.000 2.093 11 L HA -0.092 4.248 4.340 0.000 0.000 0.208 11 L C 2.727 179.618 176.870 0.035 0.000 1.085 11 L CA 1.388 56.262 54.840 0.056 0.000 0.755 11 L CB -0.825 41.258 42.059 0.040 0.000 0.904 11 L HN 0.347 nan 8.230 nan 0.000 0.435 12 A N 0.316 123.152 122.820 0.027 0.000 1.908 12 A HA -0.211 4.109 4.320 0.000 0.000 0.218 12 A C 2.530 180.123 177.584 0.015 0.000 1.181 12 A CA 1.897 53.945 52.037 0.018 0.000 0.627 12 A CB -0.707 18.305 19.000 0.020 0.000 0.818 12 A HN 0.403 nan 8.150 nan 0.000 0.445 13 A N -0.716 122.109 122.820 0.009 0.000 1.930 13 A HA -0.031 4.289 4.320 0.000 0.000 0.217 13 A C 2.415 180.015 177.584 0.025 0.000 1.175 13 A CA 1.941 53.977 52.037 -0.003 0.000 0.627 13 A CB -0.777 18.195 19.000 -0.048 0.000 0.815 13 A HN 0.455 nan 8.150 nan 0.000 0.443 14 S N 0.032 115.767 115.700 0.058 0.000 2.368 14 S HA -0.063 4.407 4.470 0.000 0.000 0.225 14 S C 2.310 176.942 174.600 0.053 0.000 1.030 14 S CA 1.179 59.441 58.200 0.103 0.000 0.999 14 S CB -0.470 62.817 63.200 0.145 0.000 0.844 14 S HN 0.799 nan 8.310 nan 0.000 0.459 15 A N 1.210 124.046 122.820 0.026 0.000 1.883 15 A HA -0.069 4.251 4.320 0.000 0.000 0.217 15 A C 2.354 179.946 177.584 0.014 0.000 1.186 15 A CA 1.655 53.697 52.037 0.008 0.000 0.624 15 A CB -0.969 18.029 19.000 -0.003 0.000 0.822 15 A HN 0.346 nan 8.150 nan 0.000 0.444 16 V N -0.082 119.841 119.914 0.016 0.000 2.343 16 V HA -0.177 3.943 4.120 0.000 0.000 0.247 16 V C 2.818 178.926 176.094 0.023 0.000 1.051 16 V CA 1.963 64.273 62.300 0.015 0.000 1.036 16 V CB -1.476 30.354 31.823 0.011 0.000 0.654 16 V HN 0.622 nan 8.190 nan 0.000 0.451 17 G N -0.442 108.379 108.800 0.034 0.000 2.418 17 G HA2 -0.209 3.752 3.960 0.000 0.000 0.217 17 G HA3 -0.209 3.752 3.960 0.000 0.000 0.217 17 G C 1.774 176.701 174.900 0.045 0.000 1.158 17 G CA 1.092 46.220 45.100 0.046 0.000 0.771 17 G HN 0.604 nan 8.290 nan 0.000 0.545 18 A N 0.920 123.765 122.820 0.042 0.000 1.877 18 A HA 0.155 4.475 4.320 0.000 0.000 0.216 18 A C 2.740 180.341 177.584 0.029 0.000 1.186 18 A CA 2.149 54.207 52.037 0.035 0.000 0.620 18 A CB -1.168 17.845 19.000 0.022 0.000 0.822 18 A HN 0.545 nan 8.150 nan 0.000 0.443 19 G N -1.183 107.631 108.800 0.022 0.000 2.422 19 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 19 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 19 G C 1.552 176.465 174.900 0.022 0.000 1.146 19 G CA 1.677 46.788 45.100 0.019 0.000 0.769 19 G HN 0.445 nan 8.290 nan 0.000 0.547 20 T N 1.743 116.311 114.554 0.023 0.000 2.746 20 T HA 0.018 4.368 4.350 0.000 0.000 0.267 20 T C 2.824 177.541 174.700 0.028 0.000 1.039 20 T CA 1.428 63.542 62.100 0.023 0.000 1.142 20 T CB -0.399 68.483 68.868 0.023 0.000 0.866 20 T HN 0.372 nan 8.240 nan 0.000 0.444 21 A N 1.975 124.816 122.820 0.035 0.000 1.940 21 A HA -0.098 4.223 4.320 0.000 0.000 0.219 21 A C 2.204 179.811 177.584 0.038 0.000 1.176 21 A CA 1.381 53.443 52.037 0.041 0.000 0.631 21 A CB -0.606 18.424 19.000 0.050 0.000 0.814 21 A HN 0.326 nan 8.150 nan 0.000 0.446 22 M N -0.467 119.152 119.600 0.032 0.000 2.549 22 M HA 0.036 4.516 4.480 0.000 0.000 0.260 22 M C 1.792 178.104 176.300 0.021 0.000 1.076 22 M CA 0.689 56.005 55.300 0.028 0.000 1.090 22 M CB -1.141 31.474 32.600 0.025 0.000 1.418 22 M HN 0.448 nan 8.290 nan 0.000 0.486 23 I N 0.268 120.850 120.570 0.021 0.000 2.423 23 I HA -0.250 3.920 4.170 0.000 0.000 0.254 23 I C 2.467 178.593 176.117 0.015 0.000 1.151 23 I CA 0.914 62.224 61.300 0.017 0.000 1.421 23 I CB -0.589 37.421 38.000 0.016 0.000 1.079 23 I HN 0.222 nan 8.210 nan 0.000 0.431 24 A N 1.133 123.965 122.820 0.019 0.000 2.032 24 A HA -0.190 4.130 4.320 0.000 0.000 0.221 24 A C 2.400 179.987 177.584 0.005 0.000 1.165 24 A CA 1.808 53.855 52.037 0.016 0.000 0.645 24 A CB -1.369 17.648 19.000 0.027 0.000 0.807 24 A HN 0.490 nan 8.150 nan 0.000 0.453 25 G N -0.156 108.647 108.800 0.005 0.000 2.527 25 G HA2 -0.167 3.793 3.960 0.000 0.000 0.219 25 G HA3 -0.167 3.793 3.960 0.000 0.000 0.219 25 G C 1.356 176.256 174.900 -0.000 0.000 1.117 25 G CA 0.943 46.043 45.100 -0.001 0.000 0.759 25 G HN 0.551 nan 8.290 nan 0.000 0.556 26 I N 1.097 121.669 120.570 0.003 0.000 2.208 26 I HA -0.129 4.042 4.170 0.000 0.000 0.245 26 I C 3.041 179.159 176.117 0.000 0.000 1.097 26 I CA 1.054 62.356 61.300 0.003 0.000 1.363 26 I CB -0.393 37.610 38.000 0.004 0.000 1.051 26 I HN 0.245 nan 8.210 nan 0.000 0.413 27 G N 1.514 110.311 108.800 -0.004 0.000 2.453 27 G HA2 -0.169 3.791 3.960 0.000 0.000 0.215 27 G HA3 -0.169 3.791 3.960 0.000 0.000 0.215 27 G C -0.530 174.365 174.900 -0.008 0.000 1.201 27 G CA 0.720 45.816 45.100 -0.007 0.000 0.784 27 G HN 0.292 nan 8.290 nan 0.000 0.545 28 P HA -0.067 nan 4.420 nan 0.000 0.216 28 P C 2.109 179.409 177.300 0.001 0.000 1.150 28 P CA 1.764 64.856 63.100 -0.013 0.000 0.843 28 P CB -0.444 31.239 31.700 -0.027 0.000 0.787 29 G N -0.457 108.345 108.800 0.002 0.000 2.418 29 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 29 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 29 G C 1.601 176.513 174.900 0.021 0.000 1.158 29 G CA 0.803 45.909 45.100 0.010 0.000 0.771 29 G HN 0.160 nan 8.290 nan 0.000 0.545 30 V N 1.422 121.347 119.914 0.020 0.000 2.244 30 V HA -0.035 4.085 4.120 0.000 0.000 0.244 30 V C 3.143 179.269 176.094 0.054 0.000 1.042 30 V CA 2.116 64.434 62.300 0.030 0.000 1.006 30 V CB -1.156 30.673 31.823 0.011 0.000 0.641 30 V HN 0.425 nan 8.190 nan 0.000 0.446 31 G N -1.110 107.712 108.800 0.037 0.000 2.402 31 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 31 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 31 G C 1.506 176.467 174.900 0.102 0.000 1.162 31 G CA 0.732 45.866 45.100 0.057 0.000 0.777 31 G HN 0.560 nan 8.290 nan 0.000 0.539 32 Q N 0.007 119.843 119.800 0.060 0.000 2.167 32 Q HA 0.021 4.361 4.340 0.000 0.000 0.202 32 Q C 2.788 178.819 176.000 0.052 0.000 0.970 32 Q CA 0.896 56.728 55.803 0.049 0.000 0.855 32 Q CB -0.235 28.516 28.738 0.020 0.000 0.911 32 Q HN 0.456 nan 8.270 nan 0.000 0.438 33 G N 0.039 108.876 108.800 0.060 0.000 2.408 33 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 33 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 33 G C 1.148 176.083 174.900 0.058 0.000 1.150 33 G CA 0.529 45.657 45.100 0.048 0.000 0.776 33 G HN 0.347 nan 8.290 nan 0.000 0.542 34 Y N 2.054 122.351 120.300 -0.005 0.000 2.097 34 Y HA -0.087 4.463 4.550 0.000 0.000 0.282 34 Y C 2.946 178.843 175.900 -0.005 0.000 1.152 34 Y CA 1.786 59.883 58.100 -0.004 0.000 1.136 34 Y CB -0.483 37.975 38.460 -0.004 0.000 0.975 34 Y HN 0.239 nan 8.280 nan 0.000 0.498 35 A N 0.516 123.362 122.820 0.044 0.000 1.940 35 A HA -0.182 4.139 4.320 0.000 0.000 0.219 35 A C 2.409 179.936 177.584 -0.094 0.000 1.176 35 A CA 2.102 54.120 52.037 -0.032 0.000 0.631 35 A CB -1.555 17.475 19.000 0.051 0.000 0.814 35 A HN 0.661 nan 8.150 nan 0.000 0.446 36 A N -0.578 122.205 122.820 -0.062 0.000 1.933 36 A HA 0.142 4.462 4.320 0.000 0.000 0.218 36 A C 2.404 179.931 177.584 -0.095 0.000 1.175 36 A CA 1.876 53.877 52.037 -0.060 0.000 0.628 36 A CB -1.326 17.655 19.000 -0.032 0.000 0.814 36 A HN 0.722 nan 8.150 nan 0.000 0.444 37 G N -0.097 108.619 108.800 -0.139 0.000 2.418 37 G HA2 -0.198 3.763 3.960 0.000 0.000 0.217 37 G HA3 -0.198 3.763 3.960 0.000 0.000 0.217 37 G C 1.576 176.361 174.900 -0.192 0.000 1.158 37 G CA 1.029 46.034 45.100 -0.158 0.000 0.771 37 G HN 0.409 nan 8.290 nan 0.000 0.545 38 K N 1.113 121.338 120.400 -0.292 0.000 2.097 38 K HA 0.063 4.383 4.320 0.000 0.000 0.206 38 K C 2.811 179.335 176.600 -0.126 0.000 1.049 38 K CA 1.147 57.294 56.287 -0.232 0.000 0.933 38 K CB -0.838 31.497 32.500 -0.276 0.000 0.717 38 K HN 0.276 nan 8.250 nan 0.000 0.442 39 A N 1.169 123.926 122.820 -0.105 0.000 1.933 39 A HA -0.110 4.210 4.320 0.000 0.000 0.218 39 A C 2.540 180.091 177.584 -0.054 0.000 1.175 39 A CA 1.489 53.488 52.037 -0.063 0.000 0.628 39 A CB -0.650 18.320 19.000 -0.049 0.000 0.814 39 A HN 0.056 nan 8.150 nan 0.000 0.444 40 V N -0.071 119.807 119.914 -0.060 0.000 2.295 40 V HA -0.273 3.848 4.120 0.000 0.000 0.246 40 V C 2.540 178.608 176.094 -0.044 0.000 1.049 40 V CA 2.386 64.658 62.300 -0.047 0.000 1.024 40 V CB -0.620 31.175 31.823 -0.047 0.000 0.648 40 V HN 0.793 nan 8.190 nan 0.000 0.447 41 E N -0.210 119.957 120.200 -0.055 0.000 2.072 41 E HA -0.183 4.167 4.350 0.000 0.000 0.191 41 E C 2.353 178.931 176.600 -0.036 0.000 0.985 41 E CA 1.466 57.839 56.400 -0.045 0.000 0.801 41 E CB -0.077 29.591 29.700 -0.053 0.000 0.750 41 E HN 0.564 nan 8.360 nan 0.000 0.452 42 S N 0.184 115.861 115.700 -0.040 0.000 2.348 42 S HA -0.168 4.302 4.470 0.000 0.000 0.221 42 S C 2.133 176.720 174.600 -0.023 0.000 1.033 42 S CA 1.466 59.648 58.200 -0.030 0.000 1.010 42 S CB -0.323 62.858 63.200 -0.031 0.000 0.891 42 S HN 0.394 nan 8.310 nan 0.000 0.442 43 V N 1.005 120.904 119.914 -0.024 0.000 2.469 43 V HA -0.105 4.016 4.120 0.000 0.000 0.251 43 V C 2.349 178.433 176.094 -0.016 0.000 1.064 43 V CA 1.443 63.732 62.300 -0.018 0.000 1.066 43 V CB -1.637 30.176 31.823 -0.018 0.000 0.667 43 V HN 0.443 nan 8.190 nan 0.000 0.461 44 A N 0.920 123.729 122.820 -0.018 0.000 1.873 44 A HA -0.118 4.202 4.320 0.000 0.000 0.215 44 A C 2.476 180.052 177.584 -0.013 0.000 1.186 44 A CA 1.791 53.819 52.037 -0.015 0.000 0.616 44 A CB -0.467 18.523 19.000 -0.017 0.000 0.823 44 A HN 0.541 nan 8.150 nan 0.000 0.442 45 R N -0.496 119.995 120.500 -0.014 0.000 2.119 45 R HA -0.003 4.337 4.340 0.000 0.000 0.222 45 R C 0.011 176.305 176.300 -0.010 0.000 1.088 45 R CA 1.199 57.292 56.100 -0.011 0.000 0.984 45 R CB -0.010 30.283 30.300 -0.012 0.000 0.884 45 R HN 0.649 nan 8.270 nan 0.000 0.447 46 Q N 0.025 119.818 119.800 -0.011 0.000 3.484 46 Q HA 0.212 4.553 4.340 0.000 0.000 0.255 46 Q C -2.394 173.600 176.000 -0.009 0.000 0.909 46 Q CA -1.505 54.293 55.803 -0.009 0.000 0.774 46 Q CB 1.648 30.381 28.738 -0.008 0.000 1.431 46 Q HN 0.054 nan 8.270 nan 0.000 0.423 47 P HA -0.203 nan 4.420 nan 0.000 0.221 47 P C 1.106 178.402 177.300 -0.007 0.000 1.150 47 P CA 1.258 64.353 63.100 -0.008 0.000 0.800 47 P CB 0.278 31.973 31.700 -0.008 0.000 0.787 48 E N 0.641 120.837 120.200 -0.006 0.000 2.515 48 E HA -0.049 4.301 4.350 0.000 0.000 0.201 48 E C 1.157 177.754 176.600 -0.005 0.000 1.071 48 E CA 0.781 57.178 56.400 -0.005 0.000 0.880 48 E CB -0.821 28.876 29.700 -0.004 0.000 0.828 48 E HN 0.200 nan 8.360 nan 0.000 0.540 49 A N 0.835 123.652 122.820 -0.006 0.000 2.465 49 A HA 0.156 4.477 4.320 0.000 0.000 0.255 49 A C 1.886 179.466 177.584 -0.007 0.000 1.274 49 A CA 0.079 52.112 52.037 -0.006 0.000 0.920 49 A CB -0.182 18.814 19.000 -0.007 0.000 1.033 49 A HN 0.146 nan 8.150 nan 0.000 0.516 50 K N 0.339 120.735 120.400 -0.008 0.000 2.074 50 K HA -0.168 4.153 4.320 0.000 0.000 0.209 50 K C 1.988 178.583 176.600 -0.008 0.000 1.048 50 K CA 1.744 58.026 56.287 -0.009 0.000 0.926 50 K CB -0.421 32.075 32.500 -0.008 0.000 0.713 50 K HN 0.420 nan 8.250 nan 0.000 0.444 51 G N 1.069 109.866 108.800 -0.006 0.000 2.480 51 G HA2 -0.288 3.672 3.960 0.000 0.000 0.216 51 G HA3 -0.288 3.672 3.960 0.000 0.000 0.216 51 G C 1.054 175.951 174.900 -0.005 0.000 1.200 51 G CA 1.278 46.375 45.100 -0.005 0.000 0.782 51 G HN 0.332 nan 8.290 nan 0.000 0.554 52 D N 0.497 120.895 120.400 -0.004 0.000 2.123 52 D HA -0.088 4.553 4.640 0.000 0.000 0.196 52 D C 2.533 178.830 176.300 -0.005 0.000 0.992 52 D CA 0.522 54.520 54.000 -0.004 0.000 0.833 52 D CB -0.252 40.546 40.800 -0.003 0.000 0.954 52 D HN 0.373 nan 8.370 nan 0.000 0.455 53 I N 0.461 121.027 120.570 -0.008 0.000 2.127 53 I HA -0.262 3.908 4.170 0.000 0.000 0.241 53 I C 2.414 178.524 176.117 -0.011 0.000 1.075 53 I CA 0.953 62.246 61.300 -0.011 0.000 1.334 53 I CB -0.119 37.872 38.000 -0.015 0.000 1.040 53 I HN -0.026 nan 8.210 nan 0.000 0.405 54 I N 0.151 120.715 120.570 -0.010 0.000 2.252 54 I HA -0.268 3.903 4.170 0.000 0.000 0.245 54 I C 2.753 178.866 176.117 -0.007 0.000 1.102 54 I CA 1.559 62.853 61.300 -0.010 0.000 1.385 54 I CB -0.275 37.719 38.000 -0.009 0.000 1.064 54 I HN 0.331 nan 8.210 nan 0.000 0.414 55 S N -0.290 115.407 115.700 -0.005 0.000 2.383 55 S HA -0.166 4.304 4.470 0.000 0.000 0.227 55 S C 1.981 176.580 174.600 -0.002 0.000 1.026 55 S CA 1.739 59.937 58.200 -0.003 0.000 0.981 55 S CB -0.822 62.377 63.200 -0.002 0.000 0.818 55 S HN 0.349 nan 8.310 nan 0.000 0.472 56 T N 2.277 116.830 114.554 -0.002 0.000 2.777 56 T HA 0.039 4.389 4.350 0.000 0.000 0.266 56 T C 1.737 176.438 174.700 0.001 0.000 1.040 56 T CA 1.457 63.557 62.100 0.001 0.000 1.141 56 T CB -0.410 68.459 68.868 0.001 0.000 0.868 56 T HN 0.447 nan 8.240 nan 0.000 0.444 57 M N 0.956 120.554 119.600 -0.003 0.000 2.086 57 M HA -0.121 4.359 4.480 0.000 0.000 0.261 57 M C 2.182 178.482 176.300 -0.001 0.000 1.067 57 M CA 1.667 56.964 55.300 -0.004 0.000 1.116 57 M CB -0.325 32.268 32.600 -0.012 0.000 1.348 57 M HN 0.088 nan 8.290 nan 0.000 0.407 58 V N 0.842 120.755 119.914 -0.003 0.000 2.343 58 V HA -0.294 3.826 4.120 0.000 0.000 0.247 58 V C 2.436 178.529 176.094 -0.001 0.000 1.051 58 V CA 1.686 63.984 62.300 -0.003 0.000 1.036 58 V CB -0.755 31.066 31.823 -0.004 0.000 0.654 58 V HN 0.573 nan 8.190 nan 0.000 0.451 59 L N 0.319 121.542 121.223 0.001 0.000 2.017 59 L HA -0.133 4.208 4.340 0.000 0.000 0.208 59 L C 2.394 179.266 176.870 0.003 0.000 1.073 59 L CA 2.338 57.179 54.840 0.002 0.000 0.745 59 L CB -0.976 41.085 42.059 0.003 0.000 0.894 59 L HN 0.451 nan 8.230 nan 0.000 0.432 60 G N -1.361 107.443 108.800 0.007 0.000 2.408 60 G HA2 -0.250 3.711 3.960 0.000 0.000 0.217 60 G HA3 -0.250 3.711 3.960 0.000 0.000 0.217 60 G C 1.402 176.308 174.900 0.010 0.000 1.150 60 G CA 0.336 45.443 45.100 0.012 0.000 0.776 60 G HN 0.460 nan 8.290 nan 0.000 0.542 61 Q N 0.105 119.909 119.800 0.008 0.000 2.079 61 Q HA 0.012 4.352 4.340 0.000 0.000 0.200 61 Q C 3.030 179.025 176.000 -0.009 0.000 0.974 61 Q CA 1.118 56.923 55.803 0.004 0.000 0.840 61 Q CB -0.242 28.498 28.738 0.003 0.000 0.898 61 Q HN 0.470 nan 8.270 nan 0.000 0.430 62 A N 0.356 123.170 122.820 -0.010 0.000 1.883 62 A HA -0.173 4.147 4.320 0.000 0.000 0.217 62 A C 2.320 179.889 177.584 -0.026 0.000 1.186 62 A CA 1.547 53.574 52.037 -0.017 0.000 0.624 62 A CB -0.820 18.174 19.000 -0.010 0.000 0.822 62 A HN 0.225 nan 8.150 nan 0.000 0.444 63 V N -0.169 119.735 119.914 -0.017 0.000 2.332 63 V HA -0.262 3.859 4.120 0.000 0.000 0.248 63 V C 2.986 179.056 176.094 -0.040 0.000 1.055 63 V CA 1.962 64.249 62.300 -0.022 0.000 1.038 63 V CB -1.219 30.600 31.823 -0.006 0.000 0.651 63 V HN 0.619 nan 8.190 nan 0.000 0.450 64 A N -0.347 122.455 122.820 -0.030 0.000 2.125 64 A HA -0.209 4.112 4.320 0.000 0.000 0.219 64 A C 2.130 179.676 177.584 -0.063 0.000 1.156 64 A CA 1.737 53.753 52.037 -0.036 0.000 0.671 64 A CB -0.421 18.572 19.000 -0.012 0.000 0.794 64 A HN 0.581 nan 8.150 nan 0.000 0.459 65 E N 0.592 120.749 120.200 -0.072 0.000 2.285 65 E HA -0.105 4.245 4.350 0.000 0.000 0.194 65 E C 2.096 178.594 176.600 -0.170 0.000 0.997 65 E CA 1.208 57.554 56.400 -0.091 0.000 0.845 65 E CB -0.277 29.384 29.700 -0.065 0.000 0.782 65 E HN 0.675 nan 8.360 nan 0.000 0.491 66 S N -0.676 114.885 115.700 -0.232 0.000 2.374 66 S HA -0.252 4.218 4.470 0.000 0.000 0.227 66 S C 2.169 176.249 174.600 -0.866 0.000 1.037 66 S CA 1.843 59.766 58.200 -0.462 0.000 1.024 66 S CB -1.360 61.599 63.200 -0.402 0.000 0.861 66 S HN 0.445 nan 8.310 nan 0.000 0.456 67 T N -1.389 112.808 114.554 -0.595 0.000 2.995 67 T HA 0.200 4.551 4.350 0.000 0.000 0.269 67 T C 1.951 176.528 174.700 -0.205 0.000 1.091 67 T CA 0.918 62.749 62.100 -0.450 0.000 1.128 67 T CB -0.990 67.807 68.868 -0.119 0.000 0.891 67 T HN 0.489 nan 8.240 nan 0.000 0.492 68 G N 1.852 110.551 108.800 -0.169 0.000 2.408 68 G HA2 -0.029 3.931 3.960 0.000 0.000 0.217 68 G HA3 -0.029 3.931 3.960 0.000 0.000 0.217 68 G C 1.447 176.311 174.900 -0.061 0.000 1.150 68 G CA 0.545 45.598 45.100 -0.078 0.000 0.776 68 G HN 0.440 nan 8.290 nan 0.000 0.542 69 I N 0.336 120.835 120.570 -0.118 0.000 2.252 69 I HA -0.079 4.092 4.170 0.000 0.000 0.245 69 I C 2.527 178.688 176.117 0.072 0.000 1.102 69 I CA 0.581 61.855 61.300 -0.043 0.000 1.385 69 I CB -1.280 36.680 38.000 -0.067 0.000 1.064 69 I HN 0.136 nan 8.210 nan 0.000 0.414 70 Y N 1.393 121.699 120.300 0.011 0.000 2.128 70 Y HA -0.168 4.382 4.550 0.000 0.000 0.284 70 Y C 3.023 178.931 175.900 0.014 0.000 1.154 70 Y CA 0.877 58.984 58.100 0.011 0.000 1.149 70 Y CB -1.519 36.947 38.460 0.010 0.000 0.976 70 Y HN 0.112 nan 8.280 nan 0.000 0.505 71 S N 0.111 115.915 115.700 0.173 0.000 2.359 71 S HA -0.180 4.290 4.470 0.000 0.000 0.224 71 S C 2.133 176.782 174.600 0.082 0.000 1.035 71 S CA 1.340 59.603 58.200 0.104 0.000 1.018 71 S CB -0.793 62.447 63.200 0.068 0.000 0.876 71 S HN 0.366 nan 8.310 nan 0.000 0.448 72 L N 1.839 123.104 121.223 0.070 0.000 2.079 72 L HA -0.059 4.281 4.340 0.000 0.000 0.210 72 L C 2.135 179.048 176.870 0.072 0.000 1.081 72 L CA 1.570 56.447 54.840 0.061 0.000 0.752 72 L CB -0.676 41.411 42.059 0.047 0.000 0.896 72 L HN 0.132 nan 8.230 nan 0.000 0.433 73 V N -0.358 119.607 119.914 0.085 0.000 2.358 73 V HA -0.268 3.852 4.120 0.000 0.000 0.246 73 V C 2.515 178.646 176.094 0.062 0.000 1.047 73 V CA 1.570 63.915 62.300 0.076 0.000 1.035 73 V CB -0.538 31.338 31.823 0.089 0.000 0.658 73 V HN 0.366 nan 8.190 nan 0.000 0.452 74 I N 0.659 121.267 120.570 0.063 0.000 2.226 74 I HA -0.225 3.945 4.170 0.000 0.000 0.245 74 I C 2.707 178.850 176.117 0.044 0.000 1.100 74 I CA 2.005 63.331 61.300 0.044 0.000 1.374 74 I CB -1.644 36.386 38.000 0.049 0.000 1.057 74 I HN 0.312 nan 8.210 nan 0.000 0.413 75 A N 0.744 123.597 122.820 0.054 0.000 1.902 75 A HA -0.158 4.162 4.320 0.000 0.000 0.217 75 A C 2.390 180.009 177.584 0.057 0.000 1.181 75 A CA 1.329 53.395 52.037 0.049 0.000 0.623 75 A CB -0.820 18.209 19.000 0.049 0.000 0.818 75 A HN 0.414 nan 8.150 nan 0.000 0.443 76 L N -0.812 120.465 121.223 0.090 0.000 2.217 76 L HA -0.092 4.248 4.340 0.000 0.000 0.211 76 L C 2.382 179.340 176.870 0.147 0.000 1.107 76 L CA 0.652 55.592 54.840 0.166 0.000 0.783 76 L CB -0.396 41.765 42.059 0.170 0.000 0.919 76 L HN 0.381 nan 8.230 nan 0.000 0.442 77 I N -0.226 120.387 120.570 0.071 0.000 2.142 77 I HA -0.320 3.850 4.170 0.000 0.000 0.240 77 I C 2.386 178.501 176.117 -0.003 0.000 1.078 77 I CA 1.398 62.715 61.300 0.027 0.000 1.343 77 I CB -0.196 37.795 38.000 -0.016 0.000 1.046 77 I HN 0.173 nan 8.210 nan 0.000 0.405 78 L N 0.132 121.349 121.223 -0.009 0.000 2.079 78 L HA -0.242 4.099 4.340 0.000 0.000 0.210 78 L C 2.407 179.257 176.870 -0.033 0.000 1.081 78 L CA 1.357 56.191 54.840 -0.010 0.000 0.752 78 L CB -0.477 41.602 42.059 0.034 0.000 0.896 78 L HN 0.305 nan 8.230 nan 0.000 0.433 79 L N -2.495 118.681 121.223 -0.078 0.000 2.162 79 L HA -0.123 4.217 4.340 0.000 0.000 0.205 79 L C 1.812 178.471 176.870 -0.351 0.000 1.086 79 L CA 1.226 55.909 54.840 -0.261 0.000 0.778 79 L CB -0.285 41.519 42.059 -0.425 0.000 0.928 79 L HN 0.229 nan 8.230 nan 0.000 0.446 80 Y N -1.119 119.182 120.300 0.001 0.000 2.430 80 Y HA 0.398 4.948 4.550 0.001 0.000 0.254 80 Y C 1.128 177.022 175.900 -0.011 0.000 1.088 80 Y CA -0.021 58.078 58.100 -0.002 0.000 1.267 80 Y CB 0.789 39.248 38.460 -0.001 0.000 1.204 80 Y HN -0.009 nan 8.280 nan 0.000 0.515 81 A N 0.605 123.489 122.820 0.107 0.000 3.176 81 A HA 0.174 4.494 4.320 0.000 0.000 0.265 81 A C -0.749 176.822 177.584 -0.022 0.000 0.936 81 A CA -0.527 51.535 52.037 0.041 0.000 1.033 81 A CB -0.396 18.623 19.000 0.031 0.000 1.158 81 A HN 0.180 nan 8.150 nan 0.000 0.485 82 N N 2.131 120.817 118.700 -0.024 0.000 2.438 82 N HA 0.085 4.825 4.740 0.000 0.000 0.267 82 N C -1.526 173.908 175.510 -0.126 0.000 1.222 82 N CA -0.681 52.326 53.050 -0.072 0.000 0.930 82 N CB 1.310 39.794 38.487 -0.005 0.000 1.083 82 N HN 0.253 nan 8.380 nan 0.000 0.476 83 P HA 0.031 nan 4.420 nan 0.000 0.240 83 P C 0.769 177.919 177.300 -0.249 0.000 1.190 83 P CA 0.691 63.601 63.100 -0.317 0.000 0.781 83 P CB 0.080 31.509 31.700 -0.450 0.000 0.931 84 F N 0.470 120.423 119.950 0.005 0.000 2.317 84 F HA -0.072 4.456 4.527 0.000 0.000 0.293 84 F C 2.490 178.293 175.800 0.004 0.000 1.085 84 F CA 0.453 58.455 58.000 0.003 0.000 1.390 84 F CB -0.907 38.095 39.000 0.002 0.000 1.077 84 F HN -0.291 nan 8.300 nan 0.000 0.517 85 V N -1.276 118.746 119.914 0.180 0.000 2.469 85 V HA -0.153 3.967 4.120 0.000 0.000 0.251 85 V C 2.124 178.263 176.094 0.074 0.000 1.064 85 V CA 2.092 64.457 62.300 0.109 0.000 1.066 85 V CB -1.778 30.091 31.823 0.076 0.000 0.667 85 V HN 0.338 nan 8.190 nan 0.000 0.461 86 G N -0.029 108.806 108.800 0.059 0.000 2.511 86 G HA2 0.042 4.002 3.960 0.000 0.000 0.217 86 G HA3 0.042 4.002 3.960 0.000 0.000 0.217 86 G C 1.437 176.364 174.900 0.045 0.000 1.133 86 G CA 0.505 45.629 45.100 0.039 0.000 0.792 86 G HN 0.541 nan 8.290 nan 0.000 0.539 87 L N 0.240 121.504 121.223 0.069 0.000 2.552 87 L HA 0.250 4.590 4.340 0.000 0.000 0.227 87 L C 0.683 177.585 176.870 0.053 0.000 1.146 87 L CA -0.110 54.770 54.840 0.067 0.000 0.858 87 L CB -0.181 41.942 42.059 0.107 0.000 0.969 87 L HN 0.096 nan 8.230 nan 0.000 0.451 88 L N 0.522 121.777 121.223 0.053 0.000 2.319 88 L HA 0.404 4.744 4.340 0.000 0.000 0.280 88 L C 1.047 177.932 176.870 0.025 0.000 1.099 88 L CA -0.001 54.860 54.840 0.036 0.000 0.828 88 L CB 0.516 42.599 42.059 0.040 0.000 1.150 88 L HN 0.236 nan 8.230 nan 0.000 0.442 89 G N 0.000 108.809 108.800 0.014 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.106 45.100 0.010 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925