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 3ohz_1_1 DATA FIRST_RESID 8 DATA SEQUENCE SGKRPIVANS IQRRGKAKRE GGVGKKTTGI SKRRQYPNLQ KVRVRVAGQE DATA SEQUENCE ITFRVAASHI PKVYELVERA KGLKLEGLSP KEIKKELLK 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.602 174.600 0.003 0.000 1.055 8 S CA 0.000 58.200 58.200 0.000 0.000 1.107 8 S CB 0.000 63.207 63.200 0.012 0.000 0.593 9 G N 2.007 110.801 108.800 -0.010 0.000 3.074 9 G HA2 0.448 4.408 3.960 -0.000 0.000 0.127 9 G HA3 0.448 4.408 3.960 -0.000 0.000 0.127 9 G C -0.333 174.560 174.900 -0.013 0.000 1.216 9 G CA 0.762 45.860 45.100 -0.004 0.000 1.390 9 G HN 0.503 nan 8.290 nan 0.000 0.676 10 K N -3.059 117.334 120.400 -0.011 0.000 2.123 10 K HA -0.120 4.200 4.320 -0.000 0.000 0.377 10 K C 1.324 177.920 176.600 -0.006 0.000 1.394 10 K CA 0.614 56.884 56.287 -0.029 0.000 1.760 10 K CB -0.642 31.837 32.500 -0.035 0.000 1.553 10 K HN 0.748 nan 8.250 nan 0.000 0.311 11 R N -0.002 120.517 120.500 0.032 0.000 3.957 11 R HA -0.188 4.152 4.340 -0.000 0.000 0.247 11 R C -1.503 174.849 176.300 0.087 0.000 0.383 11 R CA 2.175 58.328 56.100 0.087 0.000 0.955 11 R CB -2.937 27.456 30.300 0.155 0.000 0.946 11 R HN 0.398 nan 8.270 nan 0.000 0.580 12 P HA 0.057 nan 4.420 nan 0.000 0.218 12 P C 1.699 179.051 177.300 0.086 0.000 1.149 12 P CA 1.499 64.658 63.100 0.098 0.000 0.817 12 P CB -0.070 31.710 31.700 0.133 0.000 0.785 13 I N -2.419 118.152 120.570 0.001 0.000 2.558 13 I HA 0.111 4.281 4.170 -0.000 0.000 0.229 13 I C 0.296 176.386 176.117 -0.044 0.000 1.060 13 I CA 0.688 61.936 61.300 -0.086 0.000 1.396 13 I CB 0.254 38.020 38.000 -0.390 0.000 1.207 13 I HN -0.223 nan 8.210 nan 0.000 0.423 14 V N -0.477 119.398 119.914 -0.065 0.000 2.499 14 V HA 0.265 4.385 4.120 -0.000 0.000 0.294 14 V C -0.318 175.737 176.094 -0.065 0.000 1.815 14 V CA -0.534 61.736 62.300 -0.049 0.000 0.811 14 V CB 0.374 32.176 31.823 -0.034 0.000 1.306 14 V HN 0.830 nan 8.190 nan 0.000 0.335 15 A N 3.564 126.354 122.820 -0.051 0.000 2.267 15 A HA 0.744 5.064 4.320 -0.000 0.000 0.276 15 A C 0.162 177.694 177.584 -0.087 0.000 1.336 15 A CA 0.577 52.578 52.037 -0.061 0.000 0.815 15 A CB 0.075 19.048 19.000 -0.044 0.000 1.256 15 A HN 1.548 nan 8.150 nan 0.000 0.512 16 N N -1.347 117.282 118.700 -0.119 0.000 2.265 16 N HA 0.493 5.233 4.740 -0.000 0.000 0.300 16 N C -0.800 174.566 175.510 -0.240 0.000 1.148 16 N CA 0.122 53.063 53.050 -0.181 0.000 0.772 16 N CB 1.881 40.226 38.487 -0.237 0.000 1.434 16 N HN 0.702 nan 8.380 nan 0.000 0.481 17 S N 0.092 115.654 115.700 -0.230 0.000 2.767 17 S HA 0.667 5.137 4.470 -0.000 0.000 0.300 17 S C -0.240 174.266 174.600 -0.157 0.000 1.123 17 S CA -0.714 57.392 58.200 -0.157 0.000 0.992 17 S CB 0.633 63.779 63.200 -0.090 0.000 1.138 17 S HN 0.456 nan 8.310 nan 0.000 0.550 18 I N 1.270 121.812 120.570 -0.047 0.000 2.339 18 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 18 I C -0.041 176.086 176.117 0.018 0.000 0.994 18 I CA -0.030 61.285 61.300 0.025 0.000 1.191 18 I CB 1.342 39.382 38.000 0.065 0.000 1.343 18 I HN 0.649 nan 8.210 nan 0.000 0.458 19 Q N 5.322 125.141 119.800 0.031 0.000 2.342 19 Q HA 0.592 4.932 4.340 -0.000 0.000 0.267 19 Q C -0.495 175.524 176.000 0.032 0.000 1.038 19 Q CA -1.170 54.646 55.803 0.022 0.000 0.832 19 Q CB 2.267 31.012 28.738 0.012 0.000 1.323 19 Q HN 0.335 nan 8.270 nan 0.000 0.448 20 R N 0.946 121.459 120.500 0.023 0.000 2.577 20 R HA 0.304 4.644 4.340 -0.000 0.000 0.269 20 R C 0.848 177.160 176.300 0.019 0.000 1.084 20 R CA -0.318 55.795 56.100 0.021 0.000 1.163 20 R CB 0.497 30.807 30.300 0.016 0.000 1.100 20 R HN 0.566 nan 8.270 nan 0.000 0.547 21 R N 0.180 120.691 120.500 0.018 0.000 2.072 21 R HA 0.123 4.463 4.340 -0.000 0.000 0.214 21 R C 0.000 176.307 176.300 0.011 0.000 1.168 21 R CA 1.049 57.158 56.100 0.015 0.000 1.020 21 R CB -0.523 29.786 30.300 0.015 0.000 0.914 21 R HN 0.963 nan 8.270 nan 0.000 0.449 22 G N 4.032 112.837 108.800 0.010 0.000 2.487 22 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.243 22 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.243 22 G C -0.663 174.241 174.900 0.007 0.000 0.918 22 G CA 0.008 45.113 45.100 0.008 0.000 1.260 22 G HN 0.042 nan 8.290 nan 0.000 0.408 23 K N 1.126 121.529 120.400 0.006 0.000 2.206 23 K HA 0.582 4.902 4.320 -0.000 0.000 0.268 23 K C 0.736 177.338 176.600 0.005 0.000 1.111 23 K CA 0.286 56.576 56.287 0.006 0.000 0.955 23 K CB 1.092 33.595 32.500 0.005 0.000 1.406 23 K HN 0.911 nan 8.250 nan 0.000 0.427 24 A N 3.349 126.172 122.820 0.004 0.000 2.354 24 A HA 0.409 4.729 4.320 -0.000 0.000 0.269 24 A C 0.084 177.670 177.584 0.003 0.000 1.109 24 A CA -0.390 51.649 52.037 0.004 0.000 0.800 24 A CB 0.538 19.540 19.000 0.004 0.000 1.045 24 A HN 0.621 nan 8.150 nan 0.000 0.489 25 K N 1.682 122.084 120.400 0.003 0.000 2.468 25 K HA 0.735 5.055 4.320 -0.000 0.000 0.252 25 K C -1.117 175.484 176.600 0.002 0.000 0.932 25 K CA -0.685 55.603 56.287 0.003 0.000 0.794 25 K CB 1.758 34.259 32.500 0.003 0.000 1.241 25 K HN 1.065 nan 8.250 nan 0.000 0.428 26 R N 1.301 121.803 120.500 0.002 0.000 3.559 26 R HA 0.076 4.416 4.340 -0.000 0.000 0.272 26 R C -0.738 175.563 176.300 0.002 0.000 0.931 26 R CA -0.612 55.490 56.100 0.002 0.000 0.813 26 R CB -0.777 29.524 30.300 0.002 0.000 1.389 26 R HN 0.567 nan 8.270 nan 0.000 0.528 27 E N -0.380 119.821 120.200 0.002 0.000 2.025 27 E HA 0.422 4.772 4.350 -0.000 0.000 0.198 27 E C 1.009 177.610 176.600 0.002 0.000 0.955 27 E CA 1.432 57.833 56.400 0.002 0.000 0.862 27 E CB -0.097 29.603 29.700 0.001 0.000 0.837 27 E HN 0.839 nan 8.360 nan 0.000 0.488 28 G N -2.753 106.048 108.800 0.002 0.000 4.589 28 G HA2 0.254 4.214 3.960 -0.000 0.000 0.218 28 G HA3 0.254 4.214 3.960 -0.000 0.000 0.218 28 G C 0.862 175.763 174.900 0.002 0.000 0.678 28 G CA 0.281 45.382 45.100 0.002 0.000 0.859 28 G HN 0.677 nan 8.290 nan 0.000 0.650 29 G N -0.787 108.014 108.800 0.001 0.000 2.184 29 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.264 29 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.264 29 G C 0.281 175.182 174.900 0.001 0.000 0.975 29 G CA 0.680 45.781 45.100 0.001 0.000 0.642 29 G HN 1.394 nan 8.290 nan 0.000 0.536 30 V N 0.803 120.718 119.914 0.001 0.000 2.315 30 V HA 0.695 4.815 4.120 -0.000 0.000 0.265 30 V C 0.913 177.008 176.094 0.001 0.000 1.019 30 V CA 0.654 62.955 62.300 0.001 0.000 0.824 30 V CB 0.202 32.026 31.823 0.001 0.000 1.072 30 V HN 1.966 nan 8.190 nan 0.000 0.448 31 G N 4.608 113.409 108.800 0.001 0.000 2.456 31 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.204 31 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.204 31 G C -0.339 174.562 174.900 0.001 0.000 1.193 31 G CA -0.259 44.842 45.100 0.001 0.000 1.220 31 G HN 0.455 nan 8.290 nan 0.000 0.565 32 K N 0.651 121.051 120.400 0.001 0.000 2.401 32 K HA 0.534 4.853 4.320 -0.000 0.000 0.255 32 K C 1.134 177.734 176.600 0.001 0.000 1.062 32 K CA -0.244 56.044 56.287 0.001 0.000 0.999 32 K CB 0.857 33.358 32.500 0.001 0.000 1.415 32 K HN 0.777 nan 8.250 nan 0.000 0.576 33 K N 0.054 120.454 120.400 0.001 0.000 2.797 33 K HA 0.118 4.438 4.320 -0.000 0.000 0.307 33 K C -0.210 176.391 176.600 0.002 0.000 1.072 33 K CA -0.153 56.135 56.287 0.001 0.000 0.981 33 K CB 0.035 32.536 32.500 0.001 0.000 1.078 33 K HN 0.458 nan 8.250 nan 0.000 0.459 34 T N -0.394 114.161 114.554 0.002 0.000 4.045 34 T HA 0.209 4.559 4.350 -0.000 0.000 0.399 34 T C -1.837 172.864 174.700 0.002 0.000 1.270 34 T CA -0.469 61.633 62.100 0.002 0.000 1.126 34 T CB 0.824 69.693 68.868 0.002 0.000 1.272 34 T HN 0.924 nan 8.240 nan 0.000 0.472 35 T N 1.529 116.084 114.554 0.002 0.000 2.881 35 T HA 0.723 5.073 4.350 -0.000 0.000 0.290 35 T C 0.532 175.234 174.700 0.003 0.000 1.000 35 T CA -0.251 61.850 62.100 0.002 0.000 0.978 35 T CB 1.537 70.406 68.868 0.002 0.000 0.997 35 T HN 1.071 nan 8.240 nan 0.000 0.443 36 G N 3.538 112.340 108.800 0.003 0.000 2.396 36 G HA2 0.403 4.363 3.960 -0.000 0.000 0.292 36 G HA3 0.403 4.363 3.960 -0.000 0.000 0.292 36 G C 0.833 175.735 174.900 0.003 0.000 1.106 36 G CA -0.613 44.489 45.100 0.003 0.000 1.055 36 G HN 0.742 nan 8.290 nan 0.000 0.424 37 I N 1.387 121.959 120.570 0.003 0.000 2.546 37 I HA 0.026 4.196 4.170 -0.000 0.000 0.255 37 I C 1.157 177.276 176.117 0.004 0.000 1.163 37 I CA 1.054 62.356 61.300 0.003 0.000 1.457 37 I CB 0.027 38.029 38.000 0.003 0.000 1.092 37 I HN 0.436 nan 8.210 nan 0.000 0.434 38 S N 0.602 116.304 115.700 0.004 0.000 2.388 38 S HA 0.162 4.631 4.470 -0.000 0.000 0.279 38 S C -0.727 173.876 174.600 0.006 0.000 0.987 38 S CA -0.831 57.372 58.200 0.005 0.000 0.993 38 S CB 0.294 63.496 63.200 0.004 0.000 1.207 38 S HN 0.140 nan 8.310 nan 0.000 0.425 39 K N 3.384 123.788 120.400 0.006 0.000 2.401 39 K HA 0.381 4.701 4.320 -0.000 0.000 0.278 39 K C 0.113 176.718 176.600 0.009 0.000 1.018 39 K CA -0.514 55.778 56.287 0.008 0.000 0.981 39 K CB 0.523 33.028 32.500 0.008 0.000 0.933 39 K HN 0.462 nan 8.250 nan 0.000 0.477 40 R N 2.571 123.078 120.500 0.012 0.000 2.566 40 R HA 0.182 4.522 4.340 -0.000 0.000 0.271 40 R C -1.154 175.158 176.300 0.019 0.000 1.071 40 R CA -0.751 55.356 56.100 0.012 0.000 0.915 40 R CB 1.257 31.563 30.300 0.010 0.000 1.228 40 R HN 0.571 nan 8.270 nan 0.000 0.449 41 R N 2.535 123.048 120.500 0.021 0.000 2.491 41 R HA 0.151 4.491 4.340 -0.000 0.000 0.283 41 R C 0.052 176.381 176.300 0.048 0.000 1.072 41 R CA -0.003 56.118 56.100 0.035 0.000 1.048 41 R CB 0.623 30.942 30.300 0.033 0.000 0.983 41 R HN 0.646 nan 8.270 nan 0.000 0.450 42 Q N 2.082 121.926 119.800 0.074 0.000 2.451 42 Q HA 0.301 4.641 4.340 -0.000 0.000 0.281 42 Q C -1.576 174.536 176.000 0.187 0.000 1.099 42 Q CA -0.787 55.076 55.803 0.099 0.000 0.806 42 Q CB 1.919 30.697 28.738 0.067 0.000 1.419 42 Q HN 0.477 nan 8.270 nan 0.000 0.427 43 Y N 2.955 123.254 120.300 -0.001 0.000 2.328 43 Y HA 0.446 4.996 4.550 -0.000 0.000 0.337 43 Y C -2.199 173.700 175.900 -0.002 0.000 0.966 43 Y CA -2.179 55.920 58.100 -0.002 0.000 1.136 43 Y CB 1.732 40.191 38.460 -0.002 0.000 1.170 43 Y HN 0.355 nan 8.280 nan 0.000 0.470 44 P HA 0.236 nan 4.420 nan 0.000 0.262 44 P C -1.042 176.159 177.300 -0.166 0.000 1.579 44 P CA -0.425 62.626 63.100 -0.081 0.000 1.111 44 P CB 0.691 32.351 31.700 -0.065 0.000 1.386 45 N N 3.047 121.674 118.700 -0.123 0.000 2.530 45 N HA 0.141 4.881 4.740 -0.000 0.000 0.273 45 N C 0.527 175.983 175.510 -0.089 0.000 1.173 45 N CA -0.215 52.756 53.050 -0.131 0.000 0.967 45 N CB 0.855 39.317 38.487 -0.042 0.000 1.109 45 N HN 0.226 nan 8.380 nan 0.000 0.453 46 L N 0.485 121.651 121.223 -0.096 0.000 2.482 46 L HA 0.106 4.446 4.340 -0.000 0.000 0.273 46 L C 1.166 178.007 176.870 -0.048 0.000 1.228 46 L CA 0.165 54.960 54.840 -0.074 0.000 0.827 46 L CB -0.020 41.988 42.059 -0.086 0.000 1.099 46 L HN 0.336 nan 8.230 nan 0.000 0.494 47 Q N 1.328 121.104 119.800 -0.039 0.000 3.181 47 Q HA 0.034 4.374 4.340 -0.000 0.000 0.293 47 Q C 0.381 176.374 176.000 -0.011 0.000 1.406 47 Q CA -0.118 55.674 55.803 -0.019 0.000 1.026 47 Q CB 0.261 28.993 28.738 -0.011 0.000 1.630 47 Q HN 0.617 nan 8.270 nan 0.000 0.553 48 K N 0.633 121.027 120.400 -0.009 0.000 2.360 48 K HA -0.054 4.266 4.320 -0.000 0.000 0.218 48 K C -0.001 176.607 176.600 0.014 0.000 0.774 48 K CA 0.795 57.081 56.287 -0.001 0.000 0.949 48 K CB -0.383 32.119 32.500 0.004 0.000 0.598 48 K HN 0.275 nan 8.250 nan 0.000 0.870 49 V N -1.412 118.515 119.914 0.021 0.000 3.441 49 V HA -0.197 3.923 4.120 -0.000 0.000 0.493 49 V C -0.210 175.909 176.094 0.043 0.000 0.682 49 V CA 0.592 62.910 62.300 0.031 0.000 2.041 49 V CB -0.580 31.263 31.823 0.032 0.000 2.480 49 V HN 0.678 nan 8.190 nan 0.000 0.505 50 R N 1.849 122.377 120.500 0.046 0.000 2.474 50 R HA 0.782 5.122 4.340 -0.000 0.000 0.295 50 R C -0.988 175.353 176.300 0.069 0.000 0.980 50 R CA -0.597 55.536 56.100 0.055 0.000 0.934 50 R CB 1.786 32.111 30.300 0.041 0.000 1.101 50 R HN 0.673 nan 8.270 nan 0.000 0.469 51 V N 4.707 124.672 119.914 0.086 0.000 2.419 51 V HA 0.415 4.535 4.120 -0.000 0.000 0.287 51 V C -0.394 175.748 176.094 0.081 0.000 1.017 51 V CA -0.872 61.474 62.300 0.076 0.000 0.844 51 V CB 1.383 33.228 31.823 0.037 0.000 1.011 51 V HN 0.748 nan 8.190 nan 0.000 0.429 52 R N 2.936 123.470 120.500 0.056 0.000 2.204 52 R HA 0.693 5.033 4.340 -0.000 0.000 0.341 52 R C -0.570 175.748 176.300 0.030 0.000 1.035 52 R CA -0.213 55.915 56.100 0.045 0.000 0.887 52 R CB 1.831 32.153 30.300 0.036 0.000 1.114 52 R HN 0.558 nan 8.270 nan 0.000 0.473 53 V N 1.421 121.352 119.914 0.028 0.000 3.166 53 V HA 0.827 4.947 4.120 -0.000 0.000 0.317 53 V C -0.994 175.115 176.094 0.026 0.000 1.136 53 V CA -0.775 61.520 62.300 -0.008 0.000 1.035 53 V CB 2.184 33.932 31.823 -0.125 0.000 1.110 53 V HN 0.766 nan 8.190 nan 0.000 0.450 54 A N 1.755 124.592 122.820 0.028 0.000 2.586 54 A HA 0.653 4.973 4.320 -0.000 0.000 0.320 54 A C 0.660 178.264 177.584 0.033 0.000 1.281 54 A CA 0.229 52.284 52.037 0.031 0.000 0.775 54 A CB 0.737 19.755 19.000 0.030 0.000 1.122 54 A HN 1.235 nan 8.150 nan 0.000 0.470 55 G N 0.054 108.876 108.800 0.036 0.000 2.426 55 G HA2 0.186 4.146 3.960 -0.000 0.000 0.214 55 G HA3 0.186 4.146 3.960 -0.000 0.000 0.214 55 G C 1.053 175.966 174.900 0.022 0.000 1.156 55 G CA 1.242 46.362 45.100 0.033 0.000 0.802 55 G HN 0.573 nan 8.290 nan 0.000 0.534 56 Q N -0.864 118.946 119.800 0.016 0.000 2.078 56 Q HA 0.248 4.588 4.340 -0.000 0.000 0.183 56 Q C -0.683 175.321 176.000 0.007 0.000 0.636 56 Q CA -0.046 55.762 55.803 0.008 0.000 0.587 56 Q CB 0.644 29.383 28.738 -0.000 0.000 2.225 56 Q HN 0.152 nan 8.270 nan 0.000 0.274 57 E N 1.201 121.398 120.200 -0.004 0.000 2.795 57 E HA 0.394 4.744 4.350 -0.000 0.000 0.226 57 E C -0.586 176.000 176.600 -0.024 0.000 1.088 57 E CA -0.042 56.353 56.400 -0.007 0.000 0.812 57 E CB 0.880 30.575 29.700 -0.008 0.000 1.328 57 E HN 0.385 nan 8.360 nan 0.000 0.410 58 I N 1.070 121.628 120.570 -0.020 0.000 2.433 58 I HA 0.294 4.464 4.170 -0.000 0.000 0.292 58 I C -0.050 176.035 176.117 -0.054 0.000 1.001 58 I CA -0.601 60.658 61.300 -0.067 0.000 1.119 58 I CB 2.163 40.124 38.000 -0.065 0.000 1.289 58 I HN -0.018 nan 8.210 nan 0.000 0.438 59 T N 6.217 120.692 114.554 -0.130 0.000 2.772 59 T HA 0.505 4.855 4.350 -0.000 0.000 0.288 59 T C -0.533 174.054 174.700 -0.188 0.000 0.994 59 T CA -0.255 61.801 62.100 -0.074 0.000 0.951 59 T CB 0.364 69.204 68.868 -0.048 0.000 0.933 59 T HN 0.107 nan 8.240 nan 0.000 0.447 60 F N 2.353 122.273 119.950 -0.048 0.000 2.404 60 F HA 0.471 4.998 4.527 -0.000 0.000 0.339 60 F C 1.132 176.917 175.800 -0.026 0.000 1.105 60 F CA -1.076 56.901 58.000 -0.039 0.000 1.087 60 F CB 1.113 40.082 39.000 -0.052 0.000 1.143 60 F HN 0.278 nan 8.300 nan 0.000 0.491 61 R N 3.966 124.551 120.500 0.142 0.000 2.937 61 R HA 0.505 4.845 4.340 -0.000 0.000 0.264 61 R C -1.593 174.761 176.300 0.089 0.000 1.334 61 R CA -0.056 56.094 56.100 0.082 0.000 1.516 61 R CB 0.481 30.803 30.300 0.035 0.000 1.187 61 R HN 0.636 nan 8.270 nan 0.000 0.609 62 V N 1.935 121.908 119.914 0.098 0.000 3.093 62 V HA 0.591 4.711 4.120 -0.000 0.000 0.320 62 V C -0.029 176.082 176.094 0.028 0.000 1.093 62 V CA -0.540 61.801 62.300 0.067 0.000 1.016 62 V CB 1.828 33.693 31.823 0.069 0.000 1.096 62 V HN 0.703 nan 8.190 nan 0.000 0.452 63 A N 4.289 127.101 122.820 -0.013 0.000 3.091 63 A HA 0.632 4.952 4.320 -0.000 0.000 0.264 63 A C 0.891 178.472 177.584 -0.004 0.000 1.673 63 A CA 0.216 52.228 52.037 -0.042 0.000 1.362 63 A CB -1.228 17.692 19.000 -0.133 0.000 1.137 63 A HN 2.036 nan 8.150 nan 0.000 0.617 64 A N 1.134 123.973 122.820 0.031 0.000 1.700 64 A HA 0.115 4.435 4.320 -0.000 0.000 0.334 64 A C 1.309 178.928 177.584 0.059 0.000 0.978 64 A CA 1.479 53.546 52.037 0.050 0.000 1.490 64 A CB -1.026 17.996 19.000 0.038 0.000 0.700 64 A HN 2.319 nan 8.150 nan 0.000 0.210 65 S N 0.492 116.254 115.700 0.103 0.000 4.424 65 S HA -0.074 4.396 4.470 -0.000 0.000 0.062 65 S C 0.446 175.230 174.600 0.306 0.000 0.840 65 S CA 0.630 58.921 58.200 0.152 0.000 1.089 65 S CB -1.070 62.205 63.200 0.125 0.000 0.540 65 S HN 0.996 nan 8.310 nan 0.000 0.778 66 H N 0.813 119.885 119.070 0.004 0.000 2.662 66 H HA 0.382 4.938 4.556 -0.000 0.000 0.268 66 H C 1.193 176.520 175.328 -0.002 0.000 1.152 66 H CA 0.295 56.341 56.048 -0.004 0.000 1.072 66 H CB 0.339 30.093 29.762 -0.014 0.000 1.660 66 H HN 0.356 nan 8.280 nan 0.000 0.584 67 I N 2.061 122.711 120.570 0.134 0.000 2.127 67 I HA -0.196 3.973 4.170 -0.000 0.000 0.241 67 I C -0.501 175.723 176.117 0.179 0.000 1.075 67 I CA 1.062 62.441 61.300 0.131 0.000 1.334 67 I CB -1.781 36.310 38.000 0.153 0.000 1.040 67 I HN 0.196 nan 8.210 nan 0.000 0.405 68 P HA -0.282 nan 4.420 nan 0.000 0.219 68 P C 1.654 178.998 177.300 0.073 0.000 1.161 68 P CA 1.925 65.081 63.100 0.094 0.000 0.909 68 P CB -0.056 31.642 31.700 -0.002 0.000 0.793 69 K N -0.071 120.322 120.400 -0.011 0.000 2.113 69 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 69 K C 2.058 178.587 176.600 -0.120 0.000 1.047 69 K CA 1.159 57.408 56.287 -0.063 0.000 0.928 69 K CB -1.179 31.270 32.500 -0.085 0.000 0.716 69 K HN -0.100 nan 8.250 nan 0.000 0.446 70 V N 0.154 119.958 119.914 -0.183 0.000 2.252 70 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 70 V C 1.910 177.768 176.094 -0.392 0.000 1.056 70 V CA 2.136 64.141 62.300 -0.491 0.000 1.022 70 V CB -0.655 30.832 31.823 -0.560 0.000 0.641 70 V HN 0.302 nan 8.190 nan 0.000 0.445 71 Y N 0.028 120.226 120.300 -0.170 0.000 2.200 71 Y HA -0.184 4.366 4.550 -0.000 0.000 0.290 71 Y C 2.688 178.535 175.900 -0.089 0.000 1.137 71 Y CA 1.750 59.787 58.100 -0.106 0.000 1.163 71 Y CB -0.382 38.038 38.460 -0.067 0.000 0.988 71 Y HN 0.243 nan 8.280 nan 0.000 0.518 72 E N 0.592 120.829 120.200 0.062 0.000 2.171 72 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 72 E C 2.085 178.675 176.600 -0.017 0.000 0.997 72 E CA 1.067 57.474 56.400 0.013 0.000 0.810 72 E CB -0.294 29.399 29.700 -0.012 0.000 0.738 72 E HN 0.499 nan 8.360 nan 0.000 0.467 73 L N 0.036 121.220 121.223 -0.064 0.000 2.017 73 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 73 L C 2.624 179.473 176.870 -0.035 0.000 1.073 73 L CA 0.756 55.556 54.840 -0.066 0.000 0.745 73 L CB -0.345 41.630 42.059 -0.139 0.000 0.894 73 L HN 0.084 nan 8.230 nan 0.000 0.432 74 V N 0.017 119.901 119.914 -0.051 0.000 2.380 74 V HA -0.306 3.814 4.120 -0.000 0.000 0.251 74 V C 1.286 177.392 176.094 0.019 0.000 1.063 74 V CA 1.632 63.928 62.300 -0.007 0.000 1.055 74 V CB -0.422 31.394 31.823 -0.011 0.000 0.657 74 V HN 0.426 nan 8.190 nan 0.000 0.455 75 E N 0.624 120.838 120.200 0.023 0.000 2.705 75 E HA 0.072 4.422 4.350 -0.000 0.000 0.272 75 E C -0.246 176.362 176.600 0.013 0.000 1.528 75 E CA -0.092 56.322 56.400 0.023 0.000 1.750 75 E CB -0.021 29.695 29.700 0.025 0.000 1.439 75 E HN 0.336 nan 8.360 nan 0.000 0.449 76 R N 0.570 121.078 120.500 0.014 0.000 2.468 76 R HA 0.344 4.684 4.340 -0.000 0.000 0.302 76 R C -0.797 175.513 176.300 0.017 0.000 1.041 76 R CA -0.634 55.473 56.100 0.013 0.000 0.899 76 R CB 1.430 31.737 30.300 0.012 0.000 1.167 76 R HN 0.025 nan 8.270 nan 0.000 0.483 77 A N 3.327 126.156 122.820 0.015 0.000 3.094 77 A HA 0.216 4.536 4.320 -0.000 0.000 0.288 77 A C 0.499 178.091 177.584 0.013 0.000 1.519 77 A CA -0.432 51.614 52.037 0.015 0.000 1.227 77 A CB -0.062 18.947 19.000 0.014 0.000 1.175 77 A HN 0.522 nan 8.150 nan 0.000 0.568 78 K N 1.200 121.609 120.400 0.014 0.000 2.505 78 K HA 0.200 4.520 4.320 -0.000 0.000 0.192 78 K C 0.951 177.558 176.600 0.011 0.000 1.025 78 K CA 0.420 56.714 56.287 0.012 0.000 1.086 78 K CB 0.159 32.667 32.500 0.014 0.000 0.840 78 K HN 0.850 nan 8.250 nan 0.000 0.514 79 G N 2.060 110.867 108.800 0.012 0.000 2.528 79 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.231 79 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.231 79 G C -0.518 174.388 174.900 0.009 0.000 0.143 79 G CA 0.158 45.264 45.100 0.011 0.000 1.122 79 G HN 0.275 nan 8.290 nan 0.000 0.525 80 L N 2.465 123.694 121.223 0.009 0.000 2.580 80 L HA 0.287 4.627 4.340 -0.000 0.000 0.266 80 L C 0.806 177.680 176.870 0.006 0.000 0.955 80 L CA -1.113 53.731 54.840 0.007 0.000 0.886 80 L CB 1.573 43.636 42.059 0.007 0.000 1.263 80 L HN 0.548 nan 8.230 nan 0.000 0.406 81 K N 1.070 121.472 120.400 0.004 0.000 2.191 81 K HA 0.107 4.427 4.320 -0.000 0.000 0.244 81 K C 0.086 176.686 176.600 0.001 0.000 1.083 81 K CA -0.575 55.714 56.287 0.003 0.000 0.800 81 K CB 0.380 32.881 32.500 0.002 0.000 1.088 81 K HN 0.237 nan 8.250 nan 0.000 0.525 82 L N 0.747 121.970 121.223 -0.001 0.000 2.517 82 L HA -0.170 4.170 4.340 -0.000 0.000 0.294 82 L C 0.776 177.642 176.870 -0.006 0.000 1.264 82 L CA 1.402 56.240 54.840 -0.004 0.000 0.839 82 L CB 0.199 42.256 42.059 -0.004 0.000 1.098 82 L HN 0.847 nan 8.230 nan 0.000 0.525 83 E N 0.272 120.466 120.200 -0.010 0.000 2.267 83 E HA 0.186 4.536 4.350 -0.000 0.000 0.186 83 E C 0.778 177.366 176.600 -0.020 0.000 0.954 83 E CA 0.947 57.338 56.400 -0.014 0.000 1.414 83 E CB -0.333 29.359 29.700 -0.014 0.000 2.698 83 E HN 0.870 nan 8.360 nan 0.000 0.927 84 G N 1.743 110.530 108.800 -0.022 0.000 2.779 84 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.230 84 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.230 84 G C 0.996 175.869 174.900 -0.044 0.000 1.243 84 G CA 0.802 45.885 45.100 -0.029 0.000 0.769 84 G HN 0.226 nan 8.290 nan 0.000 0.516 85 L N 1.285 122.481 121.223 -0.045 0.000 1.932 85 L HA 0.076 4.416 4.340 -0.000 0.000 0.213 85 L C 2.747 179.583 176.870 -0.057 0.000 1.108 85 L CA 2.823 57.626 54.840 -0.062 0.000 0.778 85 L CB -1.517 40.511 42.059 -0.052 0.000 0.891 85 L HN 1.564 nan 8.230 nan 0.000 0.436 86 S N -1.269 114.410 115.700 -0.036 0.000 3.350 86 S HA -0.121 4.348 4.470 -0.000 0.000 0.341 86 S C -1.487 173.102 174.600 -0.018 0.000 1.176 86 S CA 0.921 59.110 58.200 -0.019 0.000 0.972 86 S CB -2.069 61.126 63.200 -0.008 0.000 0.953 86 S HN 0.428 nan 8.310 nan 0.000 0.565 87 P HA 0.205 nan 4.420 nan 0.000 0.219 87 P C 1.572 178.867 177.300 -0.009 0.000 1.129 87 P CA 0.518 63.576 63.100 -0.071 0.000 0.910 87 P CB 0.058 31.622 31.700 -0.226 0.000 0.853 88 K N 0.770 121.155 120.400 -0.024 0.000 2.049 88 K HA -0.222 4.098 4.320 -0.000 0.000 0.219 88 K C 1.871 178.484 176.600 0.022 0.000 1.056 88 K CA 2.019 58.305 56.287 -0.002 0.000 0.946 88 K CB -0.808 31.687 32.500 -0.009 0.000 0.723 88 K HN 0.322 nan 8.250 nan 0.000 0.453 89 E N 1.523 121.735 120.200 0.021 0.000 2.007 89 E HA -0.216 4.133 4.350 -0.000 0.000 0.203 89 E C 2.219 178.850 176.600 0.052 0.000 1.020 89 E CA 1.206 57.623 56.400 0.030 0.000 0.845 89 E CB -0.897 28.818 29.700 0.024 0.000 0.779 89 E HN 0.215 nan 8.360 nan 0.000 0.466 90 I N 1.615 122.231 120.570 0.077 0.000 2.094 90 I HA -0.316 3.854 4.170 -0.000 0.000 0.236 90 I C 2.351 178.547 176.117 0.132 0.000 1.016 90 I CA 1.915 63.291 61.300 0.127 0.000 1.294 90 I CB -1.096 37.056 38.000 0.253 0.000 1.006 90 I HN 0.173 nan 8.210 nan 0.000 0.397 91 K N -0.110 120.391 120.400 0.169 0.000 2.589 91 K HA -0.197 4.123 4.320 -0.000 0.000 0.195 91 K C 1.684 178.336 176.600 0.086 0.000 1.040 91 K CA 1.025 57.408 56.287 0.161 0.000 0.950 91 K CB 0.029 32.615 32.500 0.143 0.000 0.781 91 K HN 0.196 nan 8.250 nan 0.000 0.486 92 K N -0.768 119.669 120.400 0.062 0.000 2.631 92 K HA 0.071 4.391 4.320 -0.000 0.000 0.200 92 K C 0.188 176.806 176.600 0.031 0.000 1.481 92 K CA 0.225 56.536 56.287 0.040 0.000 1.087 92 K CB 0.821 33.339 32.500 0.030 0.000 1.502 92 K HN -0.127 nan 8.250 nan 0.000 0.560 93 E N 1.772 121.991 120.200 0.032 0.000 2.405 93 E HA -0.035 4.315 4.350 -0.000 0.000 0.194 93 E C 1.012 177.627 176.600 0.026 0.000 1.149 93 E CA 0.108 56.523 56.400 0.025 0.000 0.933 93 E CB -0.323 29.392 29.700 0.024 0.000 1.028 93 E HN 0.343 nan 8.360 nan 0.000 0.487 94 L N -0.429 120.813 121.223 0.030 0.000 1.958 94 L HA 0.194 4.534 4.340 -0.000 0.000 0.215 94 L C 0.392 177.270 176.870 0.014 0.000 1.146 94 L CA 0.444 55.297 54.840 0.022 0.000 1.182 94 L CB 0.288 42.367 42.059 0.033 0.000 1.060 94 L HN 0.096 nan 8.230 nan 0.000 0.623 95 L N -2.188 119.045 121.223 0.016 0.000 3.133 95 L HA 0.501 4.840 4.340 -0.000 0.000 0.280 95 L C -1.163 175.717 176.870 0.017 0.000 1.009 95 L CA -0.361 54.486 54.840 0.012 0.000 0.982 95 L CB 1.634 43.696 42.059 0.005 0.000 1.530 95 L HN 0.357 nan 8.230 nan 0.000 0.394 96 K N 0.000 120.409 120.400 0.014 0.000 2.780 96 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 96 K CA 0.000 nan 56.287 nan 0.000 0.838 96 K CB 0.000 nan 32.500 nan 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543