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 3knm_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVXX DATA SEQUENCE XXXXXXXXXX XKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE C 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.262 176.300 -0.064 0.000 0.893 2 R CA 0.000 56.068 56.100 -0.053 0.000 0.921 2 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 3 V N 3.884 123.772 119.914 -0.043 0.000 2.357 3 V HA 0.026 4.145 4.120 -0.000 0.000 0.239 3 V C 1.009 177.072 176.094 -0.052 0.000 1.168 3 V CA 1.712 63.991 62.300 -0.035 0.000 1.262 3 V CB -0.883 30.933 31.823 -0.011 0.000 1.314 3 V HN 0.668 nan 8.190 nan 0.000 0.486 4 K N 2.178 122.513 120.400 -0.108 0.000 2.524 4 K HA 0.207 4.527 4.320 -0.000 0.000 0.181 4 K C 0.079 176.456 176.600 -0.373 0.000 1.665 4 K CA -0.639 55.538 56.287 -0.184 0.000 1.037 4 K CB 0.024 32.413 32.500 -0.184 0.000 1.476 4 K HN 0.331 nan 8.250 nan 0.000 0.583 5 M N 3.503 122.960 119.600 -0.237 0.000 2.251 5 M HA 0.091 4.571 4.480 -0.000 0.000 0.343 5 M C -0.172 176.040 176.300 -0.147 0.000 1.245 5 M CA 0.942 56.110 55.300 -0.220 0.000 1.061 5 M CB -0.494 32.059 32.600 -0.077 0.000 1.723 5 M HN 0.465 nan 8.290 nan 0.000 0.449 6 H N -0.018 118.984 119.070 -0.114 0.000 2.883 6 H HA 0.508 5.064 4.556 -0.000 0.000 0.277 6 H C 0.134 175.423 175.328 -0.064 0.000 1.451 6 H CA -0.817 55.172 56.048 -0.098 0.000 1.157 6 H CB -0.702 28.871 29.762 -0.314 0.000 1.851 6 H HN 0.296 nan 8.280 nan 0.000 0.566 7 V N -0.304 119.665 119.914 0.091 0.000 2.230 7 V HA -0.144 3.976 4.120 -0.000 0.000 0.156 7 V C 0.506 176.568 176.094 -0.052 0.000 0.794 7 V CA 0.746 63.045 62.300 -0.001 0.000 1.101 7 V CB -1.254 30.562 31.823 -0.011 0.000 0.693 7 V HN 0.788 nan 8.190 nan 0.000 0.483 8 K N 1.722 122.060 120.400 -0.103 0.000 2.505 8 K HA 0.088 4.408 4.320 -0.000 0.000 0.272 8 K C 0.194 176.746 176.600 -0.079 0.000 0.963 8 K CA 1.015 57.252 56.287 -0.084 0.000 0.932 8 K CB -0.166 32.282 32.500 -0.087 0.000 0.924 8 K HN 0.873 nan 8.250 nan 0.000 0.520 9 K N -1.115 119.262 120.400 -0.038 0.000 1.797 9 K HA 0.374 4.694 4.320 -0.000 0.000 0.307 9 K C 0.627 177.217 176.600 -0.016 0.000 0.922 9 K CA -0.615 55.662 56.287 -0.016 0.000 0.513 9 K CB -0.113 32.388 32.500 0.002 0.000 3.368 9 K HN 0.429 nan 8.250 nan 0.000 1.198 10 G N 1.672 110.467 108.800 -0.009 0.000 3.574 10 G HA2 0.138 4.098 3.960 -0.000 0.000 0.262 10 G HA3 0.138 4.098 3.960 -0.000 0.000 0.262 10 G C -0.542 174.354 174.900 -0.008 0.000 1.231 10 G CA 0.103 45.197 45.100 -0.009 0.000 1.608 10 G HN 0.581 nan 8.290 nan 0.000 0.628 11 D N -0.463 119.931 120.400 -0.010 0.000 3.016 11 D HA 0.399 5.039 4.640 -0.000 0.000 0.237 11 D C 0.140 176.436 176.300 -0.007 0.000 1.275 11 D CA 0.025 54.021 54.000 -0.007 0.000 1.231 11 D CB 0.434 41.230 40.800 -0.006 0.000 0.924 11 D HN -0.085 nan 8.370 nan 0.000 0.200 12 T N -0.151 114.399 114.554 -0.006 0.000 3.705 12 T HA 0.509 4.859 4.350 -0.000 0.000 0.342 12 T C -0.347 174.351 174.700 -0.003 0.000 1.043 12 T CA -0.608 61.490 62.100 -0.004 0.000 1.071 12 T CB 1.324 70.192 68.868 -0.000 0.000 1.124 12 T HN 0.403 nan 8.240 nan 0.000 0.467 13 V N 1.365 121.278 119.914 -0.003 0.000 3.815 13 V HA 0.966 5.086 4.120 -0.000 0.000 0.284 13 V C -0.888 175.211 176.094 0.007 0.000 1.266 13 V CA -1.019 61.281 62.300 0.000 0.000 0.923 13 V CB 1.384 33.205 31.823 -0.003 0.000 1.267 13 V HN 0.686 nan 8.190 nan 0.000 0.461 14 L N 0.281 121.511 121.223 0.012 0.000 2.617 14 L HA 0.581 4.921 4.340 -0.000 0.000 0.259 14 L C -0.785 176.100 176.870 0.025 0.000 0.995 14 L CA -0.261 54.590 54.840 0.018 0.000 0.899 14 L CB 1.005 43.073 42.059 0.016 0.000 1.181 14 L HN 0.506 nan 8.230 nan 0.000 0.437 15 V N 4.711 124.644 119.914 0.033 0.000 2.425 15 V HA 0.342 4.462 4.120 -0.000 0.000 0.276 15 V C 1.437 177.559 176.094 0.047 0.000 1.017 15 V CA 0.985 63.312 62.300 0.045 0.000 1.062 15 V CB 0.692 32.554 31.823 0.066 0.000 0.997 15 V HN 0.945 nan 8.190 nan 0.000 0.476 16 A N 3.955 126.798 122.820 0.038 0.000 2.470 16 A HA 0.260 4.580 4.320 -0.000 0.000 0.251 16 A C 1.716 179.316 177.584 0.026 0.000 1.245 16 A CA 0.579 52.633 52.037 0.028 0.000 0.932 16 A CB 0.290 19.301 19.000 0.018 0.000 1.037 16 A HN 0.687 nan 8.150 nan 0.000 0.522 17 S N -0.304 115.420 115.700 0.039 0.000 2.213 17 S HA 0.292 4.762 4.470 -0.000 0.000 0.164 17 S C 1.471 176.092 174.600 0.035 0.000 1.370 17 S CA 1.444 59.664 58.200 0.034 0.000 2.315 17 S CB -0.324 62.907 63.200 0.051 0.000 0.448 17 S HN 0.653 nan 8.310 nan 0.000 0.350 18 G N -0.218 108.616 108.800 0.057 0.000 2.542 18 G HA2 0.220 4.180 3.960 -0.000 0.000 0.208 18 G HA3 0.220 4.180 3.960 -0.000 0.000 0.208 18 G C 0.925 175.835 174.900 0.018 0.000 1.976 18 G CA 0.434 45.554 45.100 0.035 0.000 0.722 18 G HN 0.554 nan 8.290 nan 0.000 0.798 19 K N -0.518 119.882 120.400 0.001 0.000 2.049 19 K HA -0.202 4.118 4.320 -0.000 0.000 0.219 19 K C 1.482 177.915 176.600 -0.277 0.000 1.056 19 K CA 1.964 58.144 56.287 -0.178 0.000 0.946 19 K CB -0.425 31.918 32.500 -0.262 0.000 0.723 19 K HN 0.378 nan 8.250 nan 0.000 0.453 20 Y N 1.264 121.567 120.300 0.005 0.000 2.676 20 Y HA 0.159 4.709 4.550 -0.000 0.000 0.331 20 Y C 0.083 175.986 175.900 0.004 0.000 1.128 20 Y CA -0.536 57.568 58.100 0.005 0.000 1.360 20 Y CB -0.346 38.118 38.460 0.008 0.000 1.176 20 Y HN 0.027 nan 8.280 nan 0.000 0.518 21 K N 0.566 121.011 120.400 0.076 0.000 2.440 21 K HA 0.303 4.623 4.320 -0.000 0.000 0.270 21 K C 1.476 178.102 176.600 0.043 0.000 0.980 21 K CA 1.232 57.550 56.287 0.051 0.000 0.953 21 K CB 0.119 32.629 32.500 0.017 0.000 0.925 21 K HN 0.467 nan 8.250 nan 0.000 0.497 22 G N 2.644 111.466 108.800 0.037 0.000 2.507 22 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.240 22 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.240 22 G C -0.048 174.874 174.900 0.037 0.000 1.119 22 G CA 0.569 45.687 45.100 0.029 0.000 0.664 22 G HN 0.685 nan 8.290 nan 0.000 0.516 23 R N 0.374 120.907 120.500 0.055 0.000 2.570 23 R HA 0.399 4.739 4.340 -0.000 0.000 0.277 23 R C -0.025 176.302 176.300 0.044 0.000 1.039 23 R CA 0.045 56.179 56.100 0.056 0.000 1.065 23 R CB 1.041 31.395 30.300 0.089 0.000 0.964 23 R HN 0.148 nan 8.270 nan 0.000 0.428 24 V N 2.467 122.400 119.914 0.032 0.000 2.394 24 V HA 0.528 4.648 4.120 -0.000 0.000 0.282 24 V C 0.750 176.855 176.094 0.018 0.000 1.031 24 V CA -0.308 62.005 62.300 0.022 0.000 0.881 24 V CB 1.486 33.319 31.823 0.017 0.000 0.982 24 V HN 0.986 nan 8.190 nan 0.000 0.451 25 G N 3.490 112.297 108.800 0.012 0.000 2.733 25 G HA2 0.627 4.587 3.960 -0.000 0.000 0.288 25 G HA3 0.627 4.587 3.960 -0.000 0.000 0.288 25 G C -1.039 173.860 174.900 -0.001 0.000 1.373 25 G CA -0.679 44.424 45.100 0.005 0.000 0.895 25 G HN 0.632 nan 8.290 nan 0.000 0.479 26 K N -0.760 119.638 120.400 -0.004 0.000 2.632 26 K HA 0.613 4.933 4.320 -0.000 0.000 0.267 26 K C 0.655 177.248 176.600 -0.012 0.000 1.028 26 K CA -0.631 55.652 56.287 -0.006 0.000 1.045 26 K CB 0.902 33.400 32.500 -0.005 0.000 1.400 26 K HN 0.268 nan 8.250 nan 0.000 0.522 27 V N 2.235 122.142 119.914 -0.011 0.000 3.086 27 V HA -0.213 3.907 4.120 -0.000 0.000 0.273 27 V C 1.044 177.127 176.094 -0.019 0.000 1.480 27 V CA 1.033 63.325 62.300 -0.015 0.000 1.481 27 V CB -0.051 31.765 31.823 -0.012 0.000 0.944 27 V HN 0.886 nan 8.190 nan 0.000 0.532 28 K N 1.078 121.465 120.400 -0.023 0.000 2.373 28 K HA 0.206 4.526 4.320 -0.000 0.000 0.200 28 K C 0.296 176.881 176.600 -0.023 0.000 1.054 28 K CA 0.162 56.433 56.287 -0.027 0.000 1.065 28 K CB 0.483 32.962 32.500 -0.036 0.000 0.886 28 K HN 0.639 nan 8.250 nan 0.000 0.546 29 E N 0.887 121.076 120.200 -0.018 0.000 2.476 29 E HA -0.136 4.214 4.350 -0.000 0.000 0.251 29 E C -0.465 176.128 176.600 -0.012 0.000 1.130 29 E CA 0.476 56.868 56.400 -0.014 0.000 0.736 29 E CB -2.536 27.154 29.700 -0.015 0.000 1.298 29 E HN 0.152 nan 8.360 nan 0.000 0.400 30 V N 1.000 120.907 119.914 -0.012 0.000 2.923 30 V HA -0.275 3.845 4.120 -0.000 0.000 0.286 30 V C 1.858 177.956 176.094 0.007 0.000 1.376 30 V CA 0.941 63.240 62.300 -0.001 0.000 1.423 30 V CB 0.134 31.968 31.823 0.019 0.000 0.865 30 V HN 0.293 nan 8.190 nan 0.000 0.514 31 L N 6.676 127.908 121.223 0.015 0.000 1.972 31 L HA 0.126 4.466 4.340 -0.000 0.000 0.209 31 L C -0.013 176.839 176.870 -0.029 0.000 1.125 31 L CA 1.897 56.735 54.840 -0.002 0.000 0.784 31 L CB -1.973 40.086 42.059 -0.001 0.000 0.902 31 L HN 0.690 nan 8.230 nan 0.000 0.444 32 P HA 0.145 nan 4.420 nan 0.000 0.290 32 P C 0.785 178.037 177.300 -0.079 0.000 1.447 32 P CA 0.044 63.099 63.100 -0.076 0.000 1.127 32 P CB 0.435 31.956 31.700 -0.297 0.000 1.555 33 K N 0.895 121.262 120.400 -0.056 0.000 2.293 33 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 33 K C 1.603 178.204 176.600 0.002 0.000 1.045 33 K CA 1.275 57.543 56.287 -0.031 0.000 0.933 33 K CB -0.017 32.469 32.500 -0.023 0.000 0.736 33 K HN 0.114 nan 8.250 nan 0.000 0.463 34 K N -0.526 119.881 120.400 0.012 0.000 2.478 34 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 34 K C -0.743 175.896 176.600 0.065 0.000 1.033 34 K CA -0.315 55.992 56.287 0.033 0.000 1.091 34 K CB 0.010 32.524 32.500 0.023 0.000 0.844 34 K HN 0.060 nan 8.250 nan 0.000 0.507 35 Y N -0.193 120.064 120.300 -0.073 0.000 2.973 35 Y HA -0.395 4.155 4.550 -0.000 0.000 0.210 35 Y C -0.828 174.966 175.900 -0.178 0.000 1.191 35 Y CA 0.232 58.269 58.100 -0.104 0.000 0.991 35 Y CB -0.897 37.396 38.460 -0.277 0.000 1.231 35 Y HN 0.298 nan 8.280 nan 0.000 0.504 36 A N 0.593 123.449 122.820 0.059 0.000 2.515 36 A HA 0.885 5.205 4.320 -0.000 0.000 0.296 36 A C -0.610 176.976 177.584 0.003 0.000 1.094 36 A CA -0.150 51.913 52.037 0.043 0.000 0.718 36 A CB 1.617 20.639 19.000 0.037 0.000 1.307 36 A HN 0.926 nan 8.150 nan 0.000 0.408 37 V N -1.005 118.906 119.914 -0.006 0.000 3.155 37 V HA 0.720 4.840 4.120 -0.000 0.000 0.313 37 V C -0.060 176.020 176.094 -0.024 0.000 1.162 37 V CA -0.741 61.541 62.300 -0.030 0.000 1.048 37 V CB 1.284 33.075 31.823 -0.054 0.000 1.092 37 V HN 0.749 nan 8.190 nan 0.000 0.447 38 I N -0.307 120.244 120.570 -0.032 0.000 3.578 38 I HA 0.427 4.597 4.170 -0.000 0.000 0.238 38 I C 1.441 177.527 176.117 -0.052 0.000 1.080 38 I CA 1.174 62.449 61.300 -0.042 0.000 1.538 38 I CB -0.368 37.609 38.000 -0.038 0.000 1.477 38 I HN 0.773 nan 8.210 nan 0.000 0.464 39 V N 0.950 120.840 119.914 -0.041 0.000 0.689 39 V HA -0.316 3.804 4.120 -0.000 0.000 0.092 39 V C 0.622 176.689 176.094 -0.045 0.000 0.793 39 V CA 1.388 63.666 62.300 -0.037 0.000 3.101 39 V CB -1.192 30.609 31.823 -0.037 0.000 0.197 39 V HN 0.592 nan 8.190 nan 0.000 0.105 40 E N 0.923 121.091 120.200 -0.053 0.000 2.753 40 E HA 0.356 4.706 4.350 -0.000 0.000 0.218 40 E C 0.438 176.982 176.600 -0.094 0.000 0.956 40 E CA 0.797 57.166 56.400 -0.053 0.000 1.244 40 E CB 0.995 30.685 29.700 -0.016 0.000 1.114 40 E HN 1.019 nan 8.360 nan 0.000 0.530 41 G N 0.634 109.328 108.800 -0.176 0.000 2.543 41 G HA2 0.375 4.335 3.960 -0.000 0.000 0.290 41 G HA3 0.375 4.335 3.960 -0.000 0.000 0.290 41 G C 0.272 174.700 174.900 -0.786 0.000 1.310 41 G CA -0.390 44.448 45.100 -0.437 0.000 1.025 41 G HN -0.029 nan 8.290 nan 0.000 0.502 42 V N 0.422 119.186 119.914 -1.916 0.000 5.406 42 V HA -0.248 3.872 4.120 -0.000 0.000 0.332 42 V C 0.635 176.495 176.094 -0.389 0.000 0.696 42 V CA 1.416 63.066 62.300 -1.083 0.000 1.250 42 V CB -1.607 29.922 31.823 -0.491 0.000 1.476 42 V HN 0.941 nan 8.190 nan 0.000 0.451 43 N N 3.577 122.186 118.700 -0.151 0.000 2.638 43 N HA 0.531 5.271 4.740 -0.000 0.000 0.220 43 N C 0.365 175.886 175.510 0.019 0.000 1.031 43 N CA 0.193 53.225 53.050 -0.030 0.000 1.062 43 N CB 0.106 38.613 38.487 0.033 0.000 1.406 43 N HN 0.714 nan 8.380 nan 0.000 0.495 44 I N 0.800 121.413 120.570 0.071 0.000 8.741 44 I HA -0.234 3.936 4.170 -0.000 0.000 0.126 44 I C -0.345 175.793 176.117 0.035 0.000 1.837 44 I CA -0.442 60.894 61.300 0.060 0.000 2.078 44 I CB -1.029 37.005 38.000 0.056 0.000 3.843 44 I HN -0.092 nan 8.210 nan 0.000 0.182 45 V N 5.952 125.886 119.914 0.033 0.000 3.388 45 V HA 0.006 4.126 4.120 -0.000 0.000 0.301 45 V C 0.811 176.916 176.094 0.018 0.000 1.160 45 V CA 1.099 63.413 62.300 0.023 0.000 1.277 45 V CB 1.034 32.870 31.823 0.022 0.000 1.018 45 V HN 0.880 nan 8.190 nan 0.000 0.504 46 K N 1.016 121.424 120.400 0.013 0.000 1.785 46 K HA 0.520 4.840 4.320 -0.000 0.000 0.302 46 K C -0.770 175.835 176.600 0.009 0.000 0.913 46 K CA -0.291 56.002 56.287 0.011 0.000 0.566 46 K CB 1.032 33.537 32.500 0.008 0.000 3.296 46 K HN 0.782 nan 8.250 nan 0.000 1.168 47 K N -1.118 119.286 120.400 0.007 0.000 1.837 47 K HA 0.688 5.008 4.320 -0.000 0.000 0.274 47 K C -1.133 175.470 176.600 0.005 0.000 0.572 47 K CA 0.026 56.317 56.287 0.006 0.000 0.405 47 K CB -0.878 31.626 32.500 0.006 0.000 1.832 47 K HN 0.870 nan 8.250 nan 0.000 0.614 48 A N -1.310 121.513 122.820 0.004 0.000 6.255 48 A HA 0.295 4.615 4.320 -0.000 0.000 0.294 48 A C -0.329 177.257 177.584 0.003 0.000 2.225 48 A CA -0.054 51.985 52.037 0.004 0.000 0.644 48 A CB -1.869 17.133 19.000 0.003 0.000 1.463 48 A HN 1.311 nan 8.150 nan 0.000 0.376 64 E N 0.280 120.458 120.200 -0.037 0.000 2.416 64 E HA 0.529 4.879 4.350 -0.000 0.000 0.254 64 E C -0.843 175.720 176.600 -0.061 0.000 1.241 64 E CA -0.031 56.328 56.400 -0.068 0.000 0.969 64 E CB 0.708 30.363 29.700 -0.075 0.000 0.999 64 E HN 0.532 nan 8.360 nan 0.000 0.481 65 A N 1.097 123.868 122.820 -0.083 0.000 2.573 65 A HA 0.500 4.820 4.320 -0.000 0.000 0.299 65 A C -2.611 174.940 177.584 -0.056 0.000 1.060 65 A CA -1.260 50.744 52.037 -0.053 0.000 0.736 65 A CB 0.366 19.346 19.000 -0.035 0.000 1.280 65 A HN 0.426 nan 8.150 nan 0.000 0.401 66 P HA -0.009 nan 4.420 nan 0.000 0.299 66 P C -0.840 176.454 177.300 -0.011 0.000 1.969 66 P CA 0.663 63.758 63.100 -0.009 0.000 1.764 66 P CB 0.029 31.735 31.700 0.010 0.000 0.240 67 L N -2.483 118.758 121.223 0.030 0.000 5.392 67 L HA 0.093 4.433 4.340 -0.000 0.000 0.242 67 L C -0.763 176.180 176.870 0.121 0.000 1.154 67 L CA -0.011 54.864 54.840 0.058 0.000 0.928 67 L CB -0.077 41.989 42.059 0.011 0.000 1.635 67 L HN 0.582 nan 8.230 nan 0.000 0.382 68 H N 3.851 122.957 119.070 0.060 0.000 3.004 68 H HA 0.306 4.862 4.556 -0.000 0.000 0.316 68 H C 1.129 176.529 175.328 0.119 0.000 1.014 68 H CA 1.054 57.164 56.048 0.104 0.000 1.454 68 H CB 1.639 31.414 29.762 0.022 0.000 1.472 68 H HN 0.807 nan 8.280 nan 0.000 0.571 69 A N 3.761 126.813 122.820 0.387 0.000 2.178 69 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 69 A C 2.227 180.006 177.584 0.325 0.000 1.157 69 A CA 1.375 53.581 52.037 0.281 0.000 0.689 69 A CB -0.234 18.826 19.000 0.099 0.000 0.787 69 A HN 0.616 nan 8.150 nan 0.000 0.465 70 S N -1.352 114.634 115.700 0.476 0.000 2.701 70 S HA 0.088 4.558 4.470 -0.000 0.000 0.220 70 S C 1.291 175.917 174.600 0.045 0.000 0.954 70 S CA 0.753 59.055 58.200 0.169 0.000 0.936 70 S CB -0.323 62.830 63.200 -0.079 0.000 0.777 70 S HN 0.642 nan 8.310 nan 0.000 0.518 71 K N 0.035 120.486 120.400 0.085 0.000 2.474 71 K HA 0.213 4.533 4.320 -0.000 0.000 0.202 71 K C 0.188 176.815 176.600 0.044 0.000 1.248 71 K CA 0.250 56.562 56.287 0.041 0.000 0.946 71 K CB 1.028 33.556 32.500 0.047 0.000 1.102 71 K HN 0.353 nan 8.250 nan 0.000 0.541 72 V N 0.474 120.419 119.914 0.052 0.000 2.617 72 V HA 0.533 4.653 4.120 -0.000 0.000 0.298 72 V C -0.606 175.503 176.094 0.025 0.000 1.048 72 V CA -0.975 61.344 62.300 0.032 0.000 0.964 72 V CB 1.394 33.228 31.823 0.020 0.000 1.004 72 V HN 0.080 nan 8.190 nan 0.000 0.466 73 R N 3.830 124.340 120.500 0.017 0.000 2.750 73 R HA 0.577 4.917 4.340 -0.000 0.000 0.281 73 R C -2.554 173.750 176.300 0.007 0.000 0.972 73 R CA -1.931 54.177 56.100 0.013 0.000 0.912 73 R CB 2.450 32.759 30.300 0.016 0.000 1.187 73 R HN 0.589 nan 8.270 nan 0.000 0.464 74 P HA 0.049 nan 4.420 nan 0.000 0.295 74 P C -0.344 176.959 177.300 0.005 0.000 1.300 74 P CA 0.232 63.333 63.100 0.002 0.000 0.801 74 P CB 0.930 32.632 31.700 0.003 0.000 1.420 75 I N -3.583 116.990 120.570 0.005 0.000 2.573 75 I HA 0.228 4.398 4.170 -0.000 0.000 0.298 75 I C -1.927 174.194 176.117 0.005 0.000 1.836 75 I CA -0.165 61.138 61.300 0.006 0.000 1.009 75 I CB 0.583 38.587 38.000 0.006 0.000 1.590 75 I HN 0.670 nan 8.210 nan 0.000 0.532 76 C N 6.478 125.781 119.300 0.006 0.000 2.885 76 C HA 0.292 4.752 4.460 -0.000 0.000 0.343 76 C C -2.555 172.438 174.990 0.005 0.000 1.168 76 C CA -0.131 58.891 59.018 0.005 0.000 1.106 76 C CB 1.654 29.397 27.740 0.005 0.000 1.362 76 C HN 0.759 nan 8.230 nan 0.000 0.514 77 P HA -0.068 nan 4.420 nan 0.000 0.014 77 P C -0.057 177.246 177.300 0.005 0.000 0.572 77 P CA 2.466 65.569 63.100 0.005 0.000 1.034 77 P CB -0.728 30.975 31.700 0.005 0.000 1.907 78 A N -2.841 119.983 122.820 0.005 0.000 2.548 78 A HA 0.307 4.627 4.320 -0.000 0.000 0.264 78 A C -0.848 176.740 177.584 0.006 0.000 1.026 78 A CA -0.075 51.966 52.037 0.005 0.000 0.531 78 A CB -0.500 18.503 19.000 0.006 0.000 1.654 78 A HN 0.428 nan 8.150 nan 0.000 0.793 79 C N -0.048 119.256 119.300 0.006 0.000 2.507 79 C HA 0.724 5.184 4.460 -0.000 0.000 0.319 79 C C 2.073 177.068 174.990 0.008 0.000 1.208 79 C CA 1.062 60.084 59.018 0.007 0.000 1.619 79 C CB 0.419 28.163 27.740 0.007 0.000 2.230 79 C HN 2.911 nan 8.230 nan 0.000 0.492 80 G N 3.066 111.871 108.800 0.009 0.000 3.130 80 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.309 80 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.309 80 G C 0.494 175.400 174.900 0.010 0.000 1.284 80 G CA 1.561 46.667 45.100 0.009 0.000 1.295 80 G HN 1.500 nan 8.290 nan 0.000 1.019 81 K N -0.674 119.732 120.400 0.010 0.000 7.314 81 K HA -0.125 4.195 4.320 -0.000 0.000 0.694 81 K C -2.323 174.285 176.600 0.013 0.000 2.568 81 K CA 0.245 56.538 56.287 0.011 0.000 1.889 81 K CB -0.304 32.202 32.500 0.010 0.000 2.060 81 K HN 0.380 nan 8.250 nan 0.000 0.284 82 P HA -0.129 nan 4.420 nan 0.000 0.271 82 P C -0.171 177.141 177.300 0.019 0.000 1.212 82 P CA 0.132 63.244 63.100 0.019 0.000 0.788 82 P CB 0.482 32.193 31.700 0.019 0.000 0.865 83 T N 0.907 115.475 114.554 0.023 0.000 2.943 83 T HA 0.441 4.791 4.350 -0.000 0.000 0.284 83 T C 0.076 174.790 174.700 0.023 0.000 1.015 83 T CA -0.584 61.529 62.100 0.022 0.000 1.042 83 T CB 0.420 69.303 68.868 0.024 0.000 1.055 83 T HN 0.177 nan 8.240 nan 0.000 0.500 84 R N 1.374 121.886 120.500 0.021 0.000 3.328 84 R HA 0.869 5.209 4.340 -0.000 0.000 0.232 84 R C -1.126 175.186 176.300 0.022 0.000 1.606 84 R CA -0.727 55.386 56.100 0.021 0.000 1.025 84 R CB 1.179 31.489 30.300 0.018 0.000 1.701 84 R HN 0.517 nan 8.270 nan 0.000 0.526 85 V N -0.121 119.806 119.914 0.021 0.000 3.216 85 V HA 0.500 4.620 4.120 -0.000 0.000 0.302 85 V C -0.308 175.800 176.094 0.024 0.000 1.286 85 V CA -0.683 61.631 62.300 0.022 0.000 1.048 85 V CB 2.853 34.690 31.823 0.023 0.000 1.081 85 V HN 0.681 nan 8.190 nan 0.000 0.442 86 R N 0.204 120.720 120.500 0.027 0.000 3.147 86 R HA 0.568 4.908 4.340 -0.000 0.000 0.139 86 R C 0.137 176.463 176.300 0.043 0.000 0.919 86 R CA 0.253 56.373 56.100 0.033 0.000 0.577 86 R CB 1.128 31.447 30.300 0.032 0.000 0.955 86 R HN 0.820 nan 8.270 nan 0.000 0.377 87 K N -1.133 119.301 120.400 0.056 0.000 3.055 87 K HA 0.230 4.550 4.320 -0.000 0.000 0.190 87 K C 0.233 176.889 176.600 0.094 0.000 1.786 87 K CA 0.081 56.415 56.287 0.078 0.000 1.423 87 K CB 0.609 33.180 32.500 0.119 0.000 2.075 87 K HN 0.261 nan 8.250 nan 0.000 0.629 88 K N -0.328 120.135 120.400 0.106 0.000 3.606 88 K HA -0.228 4.092 4.320 -0.000 0.000 0.279 88 K C -0.323 176.409 176.600 0.221 0.000 1.137 88 K CA 1.421 57.776 56.287 0.113 0.000 1.058 88 K CB -1.875 30.668 32.500 0.072 0.000 1.343 88 K HN 0.466 nan 8.250 nan 0.000 0.462 89 F N -1.076 118.875 119.950 0.002 0.000 2.860 89 F HA -0.168 4.359 4.527 -0.000 0.000 0.355 89 F C 0.360 176.161 175.800 0.001 0.000 1.024 89 F CA 1.432 59.433 58.000 0.002 0.000 1.160 89 F CB -1.065 37.935 39.000 0.002 0.000 1.422 89 F HN 0.251 nan 8.300 nan 0.000 0.766 90 L N -4.018 117.167 121.223 -0.064 0.000 2.478 90 L HA 0.272 4.612 4.340 -0.000 0.000 0.292 90 L C 0.415 177.255 176.870 -0.051 0.000 1.154 90 L CA 0.385 55.171 54.840 -0.090 0.000 1.529 90 L CB -0.715 41.329 42.059 -0.026 0.000 2.638 90 L HN 0.010 nan 8.230 nan 0.000 0.510 91 E N 0.907 121.099 120.200 -0.013 0.000 4.551 91 E HA 0.558 4.908 4.350 -0.000 0.000 0.175 91 E C -0.972 175.631 176.600 0.005 0.000 1.154 91 E CA 0.255 56.650 56.400 -0.007 0.000 0.860 91 E CB 0.532 30.233 29.700 0.002 0.000 2.083 91 E HN 0.272 nan 8.360 nan 0.000 0.446 92 N N -0.085 118.623 118.700 0.012 0.000 5.160 92 N HA 0.191 4.931 4.740 -0.000 0.000 0.154 92 N C -1.461 174.058 175.510 0.016 0.000 1.159 92 N CA 0.378 53.438 53.050 0.018 0.000 1.002 92 N CB 0.250 38.745 38.487 0.013 0.000 1.603 92 N HN 0.396 nan 8.380 nan 0.000 0.997 93 G N 1.706 110.518 108.800 0.019 0.000 2.453 93 G HA2 0.589 4.549 3.960 -0.000 0.000 0.323 93 G HA3 0.589 4.549 3.960 -0.000 0.000 0.323 93 G C -0.854 174.057 174.900 0.018 0.000 1.198 93 G CA -0.930 44.180 45.100 0.016 0.000 0.959 93 G HN 0.640 nan 8.290 nan 0.000 0.482 94 K N 0.286 120.696 120.400 0.016 0.000 2.234 94 K HA 0.512 4.832 4.320 -0.000 0.000 0.282 94 K C -0.356 176.253 176.600 0.016 0.000 1.039 94 K CA -0.686 55.611 56.287 0.018 0.000 0.928 94 K CB 1.840 34.351 32.500 0.019 0.000 1.039 94 K HN 0.448 nan 8.250 nan 0.000 0.470 95 K N 4.423 124.833 120.400 0.017 0.000 2.318 95 K HA 0.323 4.643 4.320 -0.000 0.000 0.249 95 K C -0.464 176.144 176.600 0.014 0.000 0.942 95 K CA -0.847 55.449 56.287 0.015 0.000 0.808 95 K CB 1.183 33.692 32.500 0.015 0.000 1.189 95 K HN 0.678 nan 8.250 nan 0.000 0.428 96 I N 1.857 122.434 120.570 0.012 0.000 3.246 96 I HA -0.010 4.160 4.170 -0.000 0.000 0.280 96 I C 0.643 176.766 176.117 0.011 0.000 1.239 96 I CA -0.179 61.127 61.300 0.011 0.000 1.336 96 I CB 0.223 38.229 38.000 0.009 0.000 1.383 96 I HN 0.610 nan 8.210 nan 0.000 0.617 97 R N 3.070 123.576 120.500 0.010 0.000 2.267 97 R HA 0.360 4.700 4.340 -0.000 0.000 0.319 97 R C 0.029 176.333 176.300 0.008 0.000 1.067 97 R CA 0.068 56.174 56.100 0.010 0.000 0.936 97 R CB 0.142 30.448 30.300 0.010 0.000 1.006 97 R HN 0.573 nan 8.270 nan 0.000 0.452 98 V N 2.624 122.542 119.914 0.007 0.000 0.560 98 V HA -0.500 3.620 4.120 -0.000 0.000 0.092 98 V C 1.459 177.556 176.094 0.006 0.000 2.006 98 V CA 1.820 64.123 62.300 0.006 0.000 3.471 98 V CB -2.089 29.737 31.823 0.005 0.000 0.763 98 V HN 0.967 nan 8.190 nan 0.000 0.793 99 C N 0.672 119.976 119.300 0.006 0.000 2.779 99 C HA 0.525 4.985 4.460 -0.000 0.000 0.210 99 C C 0.823 175.818 174.990 0.008 0.000 2.246 99 C CA 0.410 59.432 59.018 0.007 0.000 1.583 99 C CB -0.874 26.870 27.740 0.007 0.000 1.842 99 C HN 2.173 nan 8.230 nan 0.000 0.558 100 A N -0.493 122.332 122.820 0.008 0.000 2.483 100 A HA 0.567 4.887 4.320 -0.000 0.000 0.298 100 A C -0.136 177.454 177.584 0.010 0.000 1.052 100 A CA 0.373 52.415 52.037 0.010 0.000 0.978 100 A CB 0.366 19.372 19.000 0.010 0.000 1.506 100 A HN 1.086 nan 8.150 nan 0.000 0.388 101 K N -0.176 120.230 120.400 0.010 0.000 8.049 101 K HA 0.006 4.326 4.320 -0.000 0.000 0.191 101 K C 0.259 176.864 176.600 0.008 0.000 1.592 101 K CA 1.350 57.643 56.287 0.010 0.000 0.930 101 K CB -1.402 31.103 32.500 0.009 0.000 0.369 101 K HN 2.650 nan 8.250 nan 0.000 0.428 102 C N 0.000 119.304 119.300 0.007 0.000 2.653 102 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 102 C CA 0.000 nan 59.018 nan 0.000 1.963 102 C CB 0.000 nan 27.740 nan 0.000 2.134 102 C HN 0.000 nan 8.230 nan 0.000 0.568