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 1tr8_1_B DATA FIRST_RESID 25 DATA SEQUENCE DXKDLRGVEE VVIKLKRKEI IIKNPKVNVX EFXGQKTYQV TGKARERSLE DATA SEQUENCE AEXEIPEDDI ELVXNQTGAS REDATRALQE TGGDLAEAIX RL 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 25 D HA 0.000 nan 4.640 nan 0.000 0.175 25 D C 0.000 176.280 176.300 -0.033 0.000 2.045 25 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 25 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 28 D N 1.650 122.051 120.400 0.003 0.000 2.304 28 D HA 0.323 4.963 4.640 -0.000 0.000 0.250 28 D C -1.241 175.075 176.300 0.026 0.000 1.107 28 D CA -0.367 53.642 54.000 0.014 0.000 0.885 28 D CB 0.815 41.622 40.800 0.011 0.000 1.192 28 D HN 0.277 nan 8.370 nan 0.000 0.436 29 L N 4.059 125.307 121.223 0.042 0.000 2.294 29 L HA 0.426 4.766 4.340 -0.000 0.000 0.283 29 L C -0.464 176.432 176.870 0.043 0.000 1.015 29 L CA -0.524 54.350 54.840 0.057 0.000 0.831 29 L CB 0.975 43.096 42.059 0.103 0.000 1.217 29 L HN 0.446 nan 8.230 nan 0.000 0.420 30 R N 3.643 124.162 120.500 0.033 0.000 2.457 30 R HA 0.601 4.941 4.340 -0.000 0.000 0.284 30 R C 0.674 176.987 176.300 0.021 0.000 1.024 30 R CA 0.421 56.535 56.100 0.023 0.000 1.025 30 R CB 0.992 31.303 30.300 0.018 0.000 1.063 30 R HN 0.891 nan 8.270 nan 0.000 0.493 31 G N 1.928 110.737 108.800 0.016 0.000 2.182 31 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.248 31 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.248 31 G C -0.381 174.525 174.900 0.010 0.000 1.042 31 G CA 0.104 45.212 45.100 0.012 0.000 0.775 31 G HN 0.453 nan 8.290 nan 0.000 0.501 32 V N 0.441 120.362 119.914 0.012 0.000 2.408 32 V HA 0.234 4.354 4.120 -0.000 0.000 0.267 32 V C 1.393 177.489 176.094 0.002 0.000 1.047 32 V CA 0.411 62.715 62.300 0.007 0.000 0.937 32 V CB 1.280 33.109 31.823 0.011 0.000 0.999 32 V HN 0.540 nan 8.190 nan 0.000 0.472 33 E N 3.264 123.462 120.200 -0.003 0.000 2.230 33 E HA 0.068 4.418 4.350 -0.000 0.000 0.192 33 E C 0.587 177.184 176.600 -0.006 0.000 0.987 33 E CA 0.464 56.861 56.400 -0.004 0.000 0.841 33 E CB 0.659 30.356 29.700 -0.005 0.000 0.783 33 E HN 0.793 nan 8.360 nan 0.000 0.481 34 E N -0.174 120.019 120.200 -0.011 0.000 2.552 34 E HA 0.181 4.531 4.350 -0.000 0.000 0.297 34 E C -1.968 174.619 176.600 -0.023 0.000 1.038 34 E CA -0.306 56.085 56.400 -0.014 0.000 0.856 34 E CB 1.765 31.457 29.700 -0.013 0.000 1.222 34 E HN -0.158 nan 8.360 nan 0.000 0.422 35 V N 3.435 123.336 119.914 -0.022 0.000 2.495 35 V HA 0.520 4.640 4.120 -0.000 0.000 0.298 35 V C -0.462 175.616 176.094 -0.027 0.000 1.031 35 V CA -0.711 61.569 62.300 -0.034 0.000 0.871 35 V CB 1.755 33.559 31.823 -0.032 0.000 0.988 35 V HN 0.493 nan 8.190 nan 0.000 0.432 36 V N 6.133 126.028 119.914 -0.033 0.000 2.448 36 V HA 0.524 4.644 4.120 -0.000 0.000 0.295 36 V C -0.296 175.782 176.094 -0.026 0.000 1.025 36 V CA -0.428 61.857 62.300 -0.025 0.000 0.859 36 V CB 1.806 33.615 31.823 -0.024 0.000 0.988 36 V HN 0.681 nan 8.190 nan 0.000 0.431 37 I N 5.105 125.664 120.570 -0.018 0.000 2.330 37 I HA 0.435 4.605 4.170 -0.000 0.000 0.289 37 I C -0.017 176.093 176.117 -0.011 0.000 1.001 37 I CA -0.466 60.825 61.300 -0.014 0.000 1.193 37 I CB 1.219 39.214 38.000 -0.008 0.000 1.345 37 I HN 0.493 nan 8.210 nan 0.000 0.461 38 K N 7.000 127.393 120.400 -0.011 0.000 2.235 38 K HA 0.701 5.021 4.320 -0.000 0.000 0.266 38 K C -1.063 175.534 176.600 -0.005 0.000 0.980 38 K CA -0.627 55.655 56.287 -0.008 0.000 0.849 38 K CB 1.859 34.353 32.500 -0.010 0.000 1.098 38 K HN 0.315 nan 8.250 nan 0.000 0.445 39 L N 1.489 122.710 121.223 -0.004 0.000 2.235 39 L HA 0.396 4.736 4.340 -0.000 0.000 0.260 39 L C 1.532 178.401 176.870 -0.002 0.000 1.025 39 L CA -0.725 54.114 54.840 -0.002 0.000 0.836 39 L CB 0.596 42.655 42.059 -0.001 0.000 1.395 39 L HN 0.487 nan 8.230 nan 0.000 0.443 40 K N -0.242 120.157 120.400 -0.001 0.000 2.057 40 K HA 0.011 4.331 4.320 -0.000 0.000 0.206 40 K C 1.503 178.102 176.600 -0.001 0.000 1.050 40 K CA 1.481 57.768 56.287 -0.001 0.000 0.935 40 K CB 0.144 32.644 32.500 -0.000 0.000 0.715 40 K HN 0.400 nan 8.250 nan 0.000 0.439 41 R N 0.359 120.859 120.500 -0.001 0.000 2.334 41 R HA 0.086 4.426 4.340 -0.000 0.000 0.212 41 R C 0.045 176.345 176.300 -0.001 0.000 0.897 41 R CA 0.210 56.309 56.100 -0.001 0.000 1.056 41 R CB 0.585 30.885 30.300 -0.000 0.000 1.046 41 R HN 0.163 nan 8.270 nan 0.000 0.513 42 K N 0.309 120.708 120.400 -0.002 0.000 2.658 42 K HA 0.270 4.590 4.320 -0.000 0.000 0.293 42 K C -1.715 174.883 176.600 -0.003 0.000 1.026 42 K CA -0.815 55.471 56.287 -0.002 0.000 0.871 42 K CB 1.762 34.261 32.500 -0.001 0.000 1.524 42 K HN -0.170 nan 8.250 nan 0.000 0.400 43 E N 1.382 121.579 120.200 -0.004 0.000 2.288 43 E HA 0.473 4.823 4.350 -0.000 0.000 0.268 43 E C -0.831 175.766 176.600 -0.005 0.000 0.885 43 E CA -1.012 55.385 56.400 -0.005 0.000 0.767 43 E CB 2.480 32.176 29.700 -0.007 0.000 1.220 43 E HN 0.393 nan 8.360 nan 0.000 0.427 44 I N 2.637 123.204 120.570 -0.005 0.000 2.404 44 I HA 0.361 4.531 4.170 -0.000 0.000 0.293 44 I C -0.688 175.426 176.117 -0.006 0.000 0.992 44 I CA -0.744 60.554 61.300 -0.004 0.000 1.149 44 I CB 1.037 39.036 38.000 -0.002 0.000 1.315 44 I HN 0.313 nan 8.210 nan 0.000 0.446 45 I N 7.261 127.828 120.570 -0.006 0.000 2.436 45 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 45 I C -0.649 175.465 176.117 -0.005 0.000 1.010 45 I CA -0.198 61.098 61.300 -0.007 0.000 1.098 45 I CB 1.689 39.685 38.000 -0.007 0.000 1.266 45 I HN 0.319 nan 8.210 nan 0.000 0.434 46 I N 6.397 126.963 120.570 -0.006 0.000 2.355 46 I HA 0.344 4.514 4.170 -0.000 0.000 0.288 46 I C -0.101 176.014 176.117 -0.003 0.000 0.999 46 I CA -0.461 60.837 61.300 -0.003 0.000 1.163 46 I CB 0.847 38.846 38.000 -0.000 0.000 1.316 46 I HN 0.390 nan 8.210 nan 0.000 0.454 47 K N 4.695 125.094 120.400 -0.002 0.000 2.174 47 K HA 0.342 4.662 4.320 -0.000 0.000 0.275 47 K C 0.072 176.672 176.600 0.000 0.000 1.015 47 K CA -0.474 55.812 56.287 -0.002 0.000 0.933 47 K CB 0.270 32.770 32.500 -0.002 0.000 1.025 47 K HN 0.504 nan 8.250 nan 0.000 0.463 48 N N 1.577 120.277 118.700 0.000 0.000 2.689 48 N HA -0.167 4.573 4.740 -0.000 0.000 0.263 48 N C -2.488 173.025 175.510 0.005 0.000 0.987 48 N CA -0.271 52.781 53.050 0.003 0.000 0.782 48 N CB -0.957 37.532 38.487 0.003 0.000 0.903 48 N HN 0.441 nan 8.380 nan 0.000 0.547 49 P HA 0.101 nan 4.420 nan 0.000 0.274 49 P C -0.408 176.901 177.300 0.015 0.000 1.246 49 P CA 0.013 63.119 63.100 0.010 0.000 0.795 49 P CB 0.902 32.609 31.700 0.011 0.000 1.006 50 K N 0.391 120.802 120.400 0.017 0.000 2.205 50 K HA 0.476 4.796 4.320 -0.000 0.000 0.279 50 K C -0.695 175.925 176.600 0.033 0.000 1.027 50 K CA -0.636 55.664 56.287 0.022 0.000 0.932 50 K CB 0.901 33.411 32.500 0.017 0.000 1.032 50 K HN 0.183 nan 8.250 nan 0.000 0.466 51 V N 2.867 122.807 119.914 0.043 0.000 2.623 51 V HA 0.256 4.376 4.120 -0.000 0.000 0.304 51 V C -0.835 175.300 176.094 0.069 0.000 1.054 51 V CA -1.059 61.283 62.300 0.071 0.000 0.882 51 V CB 1.892 33.772 31.823 0.095 0.000 1.002 51 V HN 0.805 nan 8.190 nan 0.000 0.424 52 N N 1.673 120.411 118.700 0.063 0.000 2.384 52 N HA 0.815 5.555 4.740 -0.000 0.000 0.301 52 N C -0.994 174.512 175.510 -0.006 0.000 1.133 52 N CA -0.473 52.593 53.050 0.026 0.000 0.853 52 N CB 2.771 41.261 38.487 0.003 0.000 1.241 52 N HN 0.520 nan 8.380 nan 0.000 0.502 59 Q N 0.763 120.550 119.800 -0.021 0.000 2.274 59 Q HA 0.592 4.932 4.340 -0.000 0.000 0.260 59 Q C -0.674 175.346 176.000 0.032 0.000 0.974 59 Q CA -0.393 55.423 55.803 0.022 0.000 0.876 59 Q CB 1.995 30.755 28.738 0.035 0.000 1.297 59 Q HN 0.048 nan 8.270 nan 0.000 0.446 60 K N 0.912 121.334 120.400 0.036 0.000 2.143 60 K HA 0.382 4.702 4.320 -0.000 0.000 0.272 60 K C -0.848 175.730 176.600 -0.037 0.000 1.001 60 K CA -0.242 56.016 56.287 -0.048 0.000 0.915 60 K CB 1.404 33.850 32.500 -0.089 0.000 1.047 60 K HN 0.416 nan 8.250 nan 0.000 0.458 61 T N 2.831 117.301 114.554 -0.141 0.000 2.770 61 T HA 0.319 4.669 4.350 -0.000 0.000 0.283 61 T C -1.155 173.413 174.700 -0.220 0.000 0.988 61 T CA -0.509 61.549 62.100 -0.070 0.000 0.957 61 T CB 0.153 69.011 68.868 -0.018 0.000 0.930 61 T HN 0.267 nan 8.240 nan 0.000 0.443 62 Y N 2.177 122.488 120.300 0.018 0.000 2.331 62 Y HA 0.392 4.942 4.550 -0.000 0.000 0.338 62 Y C 0.869 176.775 175.900 0.009 0.000 0.992 62 Y CA -0.964 57.144 58.100 0.013 0.000 1.121 62 Y CB 1.210 39.676 38.460 0.011 0.000 1.184 62 Y HN 0.429 nan 8.280 nan 0.000 0.469 63 Q N 2.973 122.844 119.800 0.119 0.000 2.314 63 Q HA 0.538 4.878 4.340 -0.000 0.000 0.259 63 Q C -1.212 174.838 176.000 0.084 0.000 0.951 63 Q CA -0.771 55.078 55.803 0.077 0.000 0.909 63 Q CB 2.056 30.814 28.738 0.034 0.000 1.236 63 Q HN 0.436 nan 8.270 nan 0.000 0.444 64 V N 2.731 122.686 119.914 0.068 0.000 2.444 64 V HA 0.414 4.533 4.120 -0.000 0.000 0.294 64 V C -0.293 175.820 176.094 0.032 0.000 1.022 64 V CA -0.520 61.811 62.300 0.051 0.000 0.850 64 V CB 1.889 33.737 31.823 0.042 0.000 0.992 64 V HN 0.732 nan 8.190 nan 0.000 0.426 65 T N 3.614 118.183 114.554 0.026 0.000 2.824 65 T HA 0.861 5.211 4.350 -0.000 0.000 0.282 65 T C 0.209 174.917 174.700 0.013 0.000 0.993 65 T CA -0.108 62.003 62.100 0.018 0.000 0.967 65 T CB 1.691 70.569 68.868 0.016 0.000 0.960 65 T HN 1.187 nan 8.240 nan 0.000 0.441 66 G N 1.891 110.697 108.800 0.010 0.000 2.320 66 G HA2 0.402 4.362 3.960 -0.000 0.000 0.296 66 G HA3 0.402 4.362 3.960 -0.000 0.000 0.296 66 G C -1.859 173.044 174.900 0.005 0.000 1.306 66 G CA -0.975 44.130 45.100 0.007 0.000 0.836 66 G HN 0.570 nan 8.290 nan 0.000 0.517 67 K N 0.283 120.685 120.400 0.004 0.000 2.297 67 K HA 0.611 4.931 4.320 -0.000 0.000 0.286 67 K C 0.224 176.825 176.600 0.002 0.000 1.053 67 K CA 0.022 56.310 56.287 0.003 0.000 0.940 67 K CB 1.541 34.042 32.500 0.002 0.000 1.019 67 K HN 0.726 nan 8.250 nan 0.000 0.475 68 A N 4.065 126.886 122.820 0.002 0.000 2.306 68 A HA 0.608 4.928 4.320 -0.000 0.000 0.330 68 A C -0.475 177.110 177.584 0.000 0.000 1.146 68 A CA -0.683 51.355 52.037 0.001 0.000 0.827 68 A CB 0.839 19.840 19.000 0.002 0.000 1.178 68 A HN 0.769 nan 8.150 nan 0.000 0.490 69 R N 0.186 120.685 120.500 -0.001 0.000 2.725 69 R HA 0.440 4.780 4.340 -0.000 0.000 0.277 69 R C -1.060 175.239 176.300 -0.002 0.000 0.987 69 R CA -0.630 55.469 56.100 -0.001 0.000 0.901 69 R CB 2.348 32.648 30.300 -0.001 0.000 1.207 69 R HN 0.876 nan 8.270 nan 0.000 0.463 70 E N 3.129 123.329 120.200 -0.001 0.000 2.151 70 E HA 0.197 4.547 4.350 -0.000 0.000 0.275 70 E C -0.939 175.660 176.600 -0.002 0.000 0.936 70 E CA -0.670 55.729 56.400 -0.001 0.000 0.777 70 E CB 1.419 31.119 29.700 -0.001 0.000 1.108 70 E HN 0.380 nan 8.360 nan 0.000 0.401 71 R N 3.965 124.464 120.500 -0.003 0.000 2.247 71 R HA 0.188 4.528 4.340 -0.000 0.000 0.329 71 R C -0.812 175.487 176.300 -0.002 0.000 1.014 71 R CA -0.412 55.686 56.100 -0.003 0.000 0.907 71 R CB 0.655 30.953 30.300 -0.004 0.000 1.146 71 R HN 0.629 nan 8.270 nan 0.000 0.499 72 S N 4.284 119.982 115.700 -0.002 0.000 2.549 72 S HA 0.093 4.563 4.470 -0.000 0.000 0.283 72 S C 1.190 175.789 174.600 -0.002 0.000 1.320 72 S CA -0.650 57.549 58.200 -0.002 0.000 1.058 72 S CB 1.021 64.220 63.200 -0.001 0.000 0.882 72 S HN 0.695 nan 8.310 nan 0.000 0.498 73 L N 1.029 122.251 121.223 -0.002 0.000 2.599 73 L HA 0.110 4.450 4.340 -0.000 0.000 0.230 73 L C 0.649 177.518 176.870 -0.002 0.000 1.141 73 L CA 0.074 54.912 54.840 -0.002 0.000 0.877 73 L CB -0.610 41.448 42.059 -0.003 0.000 1.009 73 L HN 0.762 nan 8.230 nan 0.000 0.447 74 E N 0.551 120.750 120.200 -0.002 0.000 2.259 74 E HA 0.590 4.940 4.350 -0.000 0.000 0.281 74 E C -0.348 176.252 176.600 -0.001 0.000 1.027 74 E CA -0.447 55.953 56.400 -0.001 0.000 0.838 74 E CB 1.449 31.148 29.700 -0.001 0.000 1.066 74 E HN 0.089 nan 8.360 nan 0.000 0.401 75 A N 3.088 125.907 122.820 -0.001 0.000 2.350 75 A HA 0.548 4.868 4.320 -0.000 0.000 0.324 75 A C -0.546 177.037 177.584 -0.001 0.000 1.118 75 A CA -0.825 51.211 52.037 -0.001 0.000 0.783 75 A CB 1.198 20.197 19.000 -0.002 0.000 1.236 75 A HN 0.577 nan 8.150 nan 0.000 0.457 79 I N 1.848 122.417 120.570 -0.001 0.000 2.499 79 I HA 0.371 4.541 4.170 -0.000 0.000 0.288 79 I C -2.403 173.713 176.117 -0.000 0.000 1.048 79 I CA -2.370 58.929 61.300 -0.000 0.000 1.062 79 I CB 1.030 39.029 38.000 -0.000 0.000 1.238 79 I HN 0.310 nan 8.210 nan 0.000 0.426 80 P HA 0.200 nan 4.420 nan 0.000 0.271 80 P C 0.833 178.133 177.300 -0.000 0.000 1.216 80 P CA -0.251 62.848 63.100 -0.000 0.000 0.776 80 P CB 1.198 32.898 31.700 -0.000 0.000 0.881 81 E N 1.575 121.775 120.200 -0.000 0.000 2.097 81 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 81 E C 1.120 177.720 176.600 -0.000 0.000 1.000 81 E CA 1.589 57.989 56.400 -0.000 0.000 0.804 81 E CB -0.305 29.395 29.700 -0.000 0.000 0.740 81 E HN 0.481 nan 8.360 nan 0.000 0.454 82 D N 0.616 121.016 120.400 -0.000 0.000 2.149 82 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 82 D C 1.484 177.784 176.300 -0.000 0.000 0.990 82 D CA 1.036 55.036 54.000 -0.000 0.000 0.839 82 D CB -0.222 40.578 40.800 -0.000 0.000 0.948 82 D HN 0.161 nan 8.370 nan 0.000 0.460 83 D N -0.151 120.249 120.400 -0.000 0.000 2.103 83 D HA -0.028 4.612 4.640 -0.000 0.000 0.199 83 D C 2.315 178.615 176.300 -0.000 0.000 0.978 83 D CA 0.301 54.301 54.000 -0.000 0.000 0.829 83 D CB -0.263 40.537 40.800 -0.000 0.000 0.981 83 D HN 0.238 nan 8.370 nan 0.000 0.464 84 I N 1.203 121.773 120.570 -0.000 0.000 2.118 84 I HA -0.281 3.889 4.170 -0.000 0.000 0.241 84 I C 2.261 178.378 176.117 -0.000 0.000 1.070 84 I CA 1.346 62.646 61.300 -0.000 0.000 1.327 84 I CB -0.283 37.717 38.000 -0.000 0.000 1.034 84 I HN 0.009 nan 8.210 nan 0.000 0.405 85 E N 0.426 120.626 120.200 -0.000 0.000 2.077 85 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 85 E C 2.116 178.715 176.600 -0.000 0.000 0.989 85 E CA 1.187 57.587 56.400 -0.000 0.000 0.800 85 E CB -0.202 29.498 29.700 -0.000 0.000 0.746 85 E HN 0.280 nan 8.360 nan 0.000 0.452 86 L N 1.040 122.263 121.223 -0.000 0.000 2.012 86 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 86 L C 1.169 178.039 176.870 -0.000 0.000 1.073 86 L CA 1.429 56.269 54.840 -0.000 0.000 0.748 86 L CB -0.365 41.694 42.059 -0.000 0.000 0.891 86 L HN -0.152 nan 8.230 nan 0.000 0.431 90 Q N 0.280 120.080 119.800 -0.000 0.000 2.376 90 Q HA 0.194 4.534 4.340 -0.000 0.000 0.206 90 Q C 1.353 177.353 176.000 -0.000 0.000 0.921 90 Q CA 1.516 57.319 55.803 -0.000 0.000 0.911 90 Q CB 0.265 29.003 28.738 -0.000 0.000 1.032 90 Q HN 0.598 nan 8.270 nan 0.000 0.510 91 T N -5.378 109.176 114.554 -0.000 0.000 2.975 91 T HA 0.322 4.672 4.350 -0.000 0.000 0.257 91 T C 1.254 175.954 174.700 -0.000 0.000 1.003 91 T CA 0.594 62.694 62.100 -0.000 0.000 0.932 91 T CB 0.700 69.568 68.868 -0.000 0.000 1.087 91 T HN 0.254 nan 8.240 nan 0.000 0.512 92 G N 1.675 110.475 108.800 -0.000 0.000 2.153 92 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.252 92 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.252 92 G C 0.280 175.180 174.900 -0.000 0.000 0.994 92 G CA 0.020 45.120 45.100 -0.000 0.000 0.698 92 G HN 1.208 nan 8.290 nan 0.000 0.521 93 A N 0.033 122.853 122.820 -0.000 0.000 2.322 93 A HA 0.831 5.151 4.320 -0.000 0.000 0.269 93 A C 1.062 178.646 177.584 -0.000 0.000 1.094 93 A CA 0.788 52.825 52.037 -0.000 0.000 0.807 93 A CB 0.565 19.565 19.000 -0.000 0.000 1.047 93 A HN 1.963 nan 8.150 nan 0.000 0.487 94 S N 0.808 116.508 115.700 -0.000 0.000 2.596 94 S HA 0.154 4.624 4.470 -0.000 0.000 0.260 94 S C 1.225 175.825 174.600 -0.000 0.000 1.336 94 S CA 0.303 58.503 58.200 -0.000 0.000 0.993 94 S CB 0.562 63.762 63.200 -0.000 0.000 0.923 94 S HN 0.867 nan 8.310 nan 0.000 0.567 95 R N 0.590 121.090 120.500 -0.000 0.000 2.081 95 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 95 R C 2.208 178.508 176.300 -0.000 0.000 1.131 95 R CA 1.858 57.958 56.100 -0.000 0.000 0.960 95 R CB -0.580 29.720 30.300 -0.000 0.000 0.856 95 R HN 0.927 nan 8.270 nan 0.000 0.436 96 E N 0.241 120.441 120.200 -0.000 0.000 2.033 96 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 96 E C 1.393 177.993 176.600 -0.000 0.000 1.011 96 E CA 2.075 58.475 56.400 -0.000 0.000 0.815 96 E CB -0.054 29.646 29.700 -0.000 0.000 0.755 96 E HN 0.358 nan 8.360 nan 0.000 0.451 97 D N -0.263 120.137 120.400 -0.000 0.000 2.144 97 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 97 D C 1.712 178.012 176.300 -0.000 0.000 0.984 97 D CA 1.301 55.301 54.000 -0.000 0.000 0.834 97 D CB -0.324 40.476 40.800 -0.000 0.000 0.955 97 D HN 0.310 nan 8.370 nan 0.000 0.465 98 A N 0.081 122.901 122.820 -0.000 0.000 1.898 98 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 98 A C 2.335 179.919 177.584 -0.000 0.000 1.181 98 A CA 1.908 53.945 52.037 -0.000 0.000 0.620 98 A CB -0.834 18.166 19.000 -0.000 0.000 0.819 98 A HN 0.202 nan 8.150 nan 0.000 0.442 99 T N -0.729 113.824 114.554 -0.000 0.000 2.674 99 T HA -0.141 4.209 4.350 -0.000 0.000 0.265 99 T C 2.108 176.808 174.700 -0.000 0.000 1.039 99 T CA 1.466 63.566 62.100 -0.000 0.000 1.150 99 T CB -0.230 68.638 68.868 -0.000 0.000 0.864 99 T HN 0.483 nan 8.240 nan 0.000 0.427 100 R N 0.659 121.158 120.500 -0.000 0.000 2.083 100 R HA -0.090 4.250 4.340 -0.000 0.000 0.237 100 R C 2.704 179.004 176.300 -0.000 0.000 1.137 100 R CA 1.490 57.590 56.100 -0.000 0.000 0.951 100 R CB -0.511 29.789 30.300 -0.000 0.000 0.851 100 R HN 0.390 nan 8.270 nan 0.000 0.434 101 A N 0.785 123.605 122.820 -0.000 0.000 1.908 101 A HA -0.169 4.150 4.320 -0.000 0.000 0.218 101 A C 2.160 179.744 177.584 -0.000 0.000 1.181 101 A CA 1.327 53.364 52.037 -0.000 0.000 0.627 101 A CB -0.540 18.460 19.000 -0.000 0.000 0.818 101 A HN 0.318 nan 8.150 nan 0.000 0.445 102 L N -1.200 120.023 121.223 -0.000 0.000 2.156 102 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 102 L C 2.845 179.715 176.870 -0.000 0.000 1.095 102 L CA 1.283 56.123 54.840 -0.000 0.000 0.770 102 L CB -0.419 41.640 42.059 -0.000 0.000 0.914 102 L HN 0.474 nan 8.230 nan 0.000 0.439 103 Q N -0.298 119.502 119.800 -0.000 0.000 2.079 103 Q HA -0.261 4.079 4.340 -0.000 0.000 0.200 103 Q C 2.096 178.096 176.000 -0.000 0.000 0.974 103 Q CA 1.603 57.405 55.803 -0.000 0.000 0.840 103 Q CB -0.025 28.713 28.738 -0.000 0.000 0.898 103 Q HN 0.379 nan 8.270 nan 0.000 0.430 104 E N -0.038 120.162 120.200 -0.000 0.000 2.160 104 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 104 E C 1.186 177.785 176.600 -0.000 0.000 0.991 104 E CA 1.627 58.027 56.400 -0.000 0.000 0.810 104 E CB 0.172 29.872 29.700 -0.000 0.000 0.742 104 E HN 0.397 nan 8.360 nan 0.000 0.466 105 T N -3.383 111.171 114.554 -0.000 0.000 3.186 105 T HA 0.334 4.684 4.350 -0.000 0.000 0.257 105 T C 1.122 175.822 174.700 -0.000 0.000 1.029 105 T CA 0.108 62.208 62.100 -0.000 0.000 0.916 105 T CB 0.421 69.288 68.868 -0.000 0.000 1.041 105 T HN 0.261 nan 8.240 nan 0.000 0.562 106 G N 0.896 109.696 108.800 -0.000 0.000 2.283 106 G HA2 0.069 4.029 3.960 -0.000 0.000 0.280 106 G HA3 0.069 4.029 3.960 -0.000 0.000 0.280 106 G C 1.084 175.984 174.900 -0.000 0.000 1.029 106 G CA 0.264 45.364 45.100 -0.000 0.000 0.840 106 G HN 1.827 nan 8.290 nan 0.000 0.505 107 G N -1.057 107.743 108.800 -0.000 0.000 2.159 107 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.256 107 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.256 107 G C 0.185 175.085 174.900 -0.000 0.000 0.977 107 G CA 0.874 45.973 45.100 -0.000 0.000 0.652 107 G HN 1.308 nan 8.290 nan 0.000 0.531 108 D N 0.547 120.947 120.400 -0.000 0.000 2.338 108 D HA 0.377 5.017 4.640 -0.000 0.000 0.255 108 D C 1.738 178.038 176.300 -0.000 0.000 1.237 108 D CA -0.389 53.611 54.000 -0.000 0.000 0.883 108 D CB 0.700 41.500 40.800 -0.000 0.000 1.087 108 D HN 0.072 nan 8.370 nan 0.000 0.485 109 L N 4.489 125.712 121.223 -0.000 0.000 2.027 109 L HA -0.081 4.259 4.340 -0.000 0.000 0.206 109 L C 2.609 179.479 176.870 -0.000 0.000 1.074 109 L CA 1.675 56.514 54.840 -0.000 0.000 0.745 109 L CB -0.680 41.379 42.059 -0.000 0.000 0.898 109 L HN 0.548 nan 8.230 nan 0.000 0.433 110 A N -0.661 122.159 122.820 -0.000 0.000 1.908 110 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 110 A C 2.316 179.899 177.584 -0.000 0.000 1.181 110 A CA 2.015 54.052 52.037 -0.000 0.000 0.627 110 A CB -0.530 18.470 19.000 -0.000 0.000 0.818 110 A HN 0.392 nan 8.150 nan 0.000 0.445 111 E N -0.260 119.940 120.200 -0.000 0.000 2.107 111 E HA 0.073 4.423 4.350 -0.000 0.000 0.191 111 E C 2.059 178.659 176.600 -0.000 0.000 0.982 111 E CA 1.146 57.546 56.400 -0.000 0.000 0.809 111 E CB -0.385 29.315 29.700 -0.000 0.000 0.756 111 E HN 0.483 nan 8.360 nan 0.000 0.459 112 A N 0.716 123.536 122.820 -0.000 0.000 1.908 112 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 112 A C 1.436 179.019 177.584 -0.000 0.000 1.181 112 A CA 0.793 52.830 52.037 -0.000 0.000 0.627 112 A CB -0.628 18.372 19.000 -0.000 0.000 0.818 112 A HN 0.287 nan 8.150 nan 0.000 0.445 116 L N 0.000 121.223 121.223 -0.000 0.000 2.949 116 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 116 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 116 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 116 L HN 0.000 nan 8.230 nan 0.000 0.502