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 1v54_1_S DATA FIRST_RESID 1 DATA SEQUENCE ASGGGVPTDE EQATGLEREV MLAARKGQDP YNILAPKATS GTKEDPNLVP DATA SEQUENCE SITNKRIVGC ICEEDNSTVI WFWLHKGEAQ RCPSCGTHYK LVPHQLAH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 S N -1.347 114.353 115.700 0.000 0.000 2.607 2 S HA 0.879 5.349 4.470 -0.000 0.000 0.273 2 S C -0.130 174.470 174.600 0.000 0.000 1.148 2 S CA 0.305 58.505 58.200 0.000 0.000 0.833 2 S CB 1.396 64.596 63.200 0.000 0.000 1.130 2 S HN 2.139 nan 8.310 nan 0.000 0.470 3 G N -0.695 108.105 108.800 0.000 0.000 2.341 3 G HA2 0.680 4.640 3.960 -0.000 0.000 0.299 3 G HA3 0.680 4.640 3.960 -0.000 0.000 0.299 3 G C -0.284 174.616 174.900 0.000 0.000 1.274 3 G CA -0.042 45.058 45.100 0.000 0.000 0.853 3 G HN 1.398 nan 8.290 nan 0.000 0.493 4 G N -2.559 106.241 108.800 -0.000 0.000 3.302 4 G HA2 0.653 4.613 3.960 -0.000 0.000 0.170 4 G HA3 0.653 4.613 3.960 -0.000 0.000 0.170 4 G C 0.981 175.881 174.900 -0.000 0.000 1.119 4 G CA 0.810 45.910 45.100 -0.000 0.000 0.826 4 G HN 2.375 nan 8.290 nan 0.000 0.646 5 G N -2.199 106.601 108.800 -0.000 0.000 2.176 5 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.232 5 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.232 5 G C 0.034 174.933 174.900 -0.001 0.000 0.986 5 G CA 0.358 45.458 45.100 -0.000 0.000 0.643 5 G HN 1.305 nan 8.290 nan 0.000 0.522 6 V N 3.737 123.650 119.914 -0.001 0.000 2.370 6 V HA 0.515 4.635 4.120 -0.000 0.000 0.279 6 V C -0.821 175.272 176.094 -0.001 0.000 1.029 6 V CA -1.323 60.976 62.300 -0.001 0.000 0.870 6 V CB 1.408 33.230 31.823 -0.001 0.000 0.984 6 V HN 0.336 nan 8.190 nan 0.000 0.451 7 P HA 0.202 nan 4.420 nan 0.000 0.270 7 P C -0.146 177.153 177.300 -0.002 0.000 1.223 7 P CA -0.025 63.074 63.100 -0.002 0.000 0.785 7 P CB 0.634 32.332 31.700 -0.002 0.000 0.923 8 T N -2.395 112.158 114.554 -0.001 0.000 2.936 8 T HA 0.215 4.565 4.350 -0.000 0.000 0.282 8 T C 0.835 175.534 174.700 -0.002 0.000 1.003 8 T CA -0.578 61.522 62.100 -0.001 0.000 1.005 8 T CB 1.014 69.882 68.868 0.000 0.000 1.097 8 T HN 0.176 nan 8.240 nan 0.000 0.532 9 D N 0.041 120.440 120.400 -0.002 0.000 2.144 9 D HA -0.071 4.569 4.640 -0.000 0.000 0.199 9 D C 1.847 178.145 176.300 -0.002 0.000 0.984 9 D CA 1.204 55.202 54.000 -0.004 0.000 0.834 9 D CB -0.190 40.608 40.800 -0.004 0.000 0.955 9 D HN 0.805 nan 8.370 nan 0.000 0.465 10 E N 1.195 121.395 120.200 0.000 0.000 2.118 10 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 10 E C 1.598 178.199 176.600 0.002 0.000 0.992 10 E CA 1.302 57.703 56.400 0.002 0.000 0.804 10 E CB -0.002 29.700 29.700 0.004 0.000 0.741 10 E HN 0.357 nan 8.360 nan 0.000 0.458 11 E N -0.728 119.473 120.200 0.001 0.000 2.190 11 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 11 E C 1.790 178.390 176.600 -0.001 0.000 0.978 11 E CA 0.751 57.151 56.400 0.001 0.000 0.839 11 E CB 0.109 29.810 29.700 0.001 0.000 0.787 11 E HN 0.249 nan 8.360 nan 0.000 0.473 12 Q N 0.093 119.892 119.800 -0.002 0.000 2.245 12 Q HA 0.250 4.590 4.340 -0.000 0.000 0.236 12 Q C -0.033 175.963 176.000 -0.007 0.000 0.842 12 Q CA -0.120 55.681 55.803 -0.004 0.000 0.945 12 Q CB 0.790 29.525 28.738 -0.004 0.000 1.122 12 Q HN 0.112 nan 8.270 nan 0.000 0.506 13 A N 0.579 123.394 122.820 -0.008 0.000 2.531 13 A HA 0.333 4.653 4.320 -0.000 0.000 0.236 13 A C 0.154 177.730 177.584 -0.014 0.000 1.062 13 A CA 0.692 52.722 52.037 -0.012 0.000 0.760 13 A CB 0.613 19.605 19.000 -0.013 0.000 0.995 13 A HN 0.256 nan 8.150 nan 0.000 0.501 14 T N 0.190 114.732 114.554 -0.019 0.000 2.716 14 T HA 0.655 5.005 4.350 -0.000 0.000 0.286 14 T C 0.835 175.516 174.700 -0.031 0.000 1.052 14 T CA 1.122 63.210 62.100 -0.020 0.000 1.024 14 T CB 0.626 69.485 68.868 -0.015 0.000 1.349 14 T HN 2.563 nan 8.240 nan 0.000 0.525 15 G N 1.086 109.869 108.800 -0.030 0.000 2.602 15 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.306 15 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.306 15 G C 0.883 175.739 174.900 -0.073 0.000 1.301 15 G CA 0.686 45.760 45.100 -0.044 0.000 0.974 15 G HN 1.057 nan 8.290 nan 0.000 0.547 16 L N 0.982 122.135 121.223 -0.116 0.000 2.083 16 L HA 0.087 4.427 4.340 -0.000 0.000 0.209 16 L C 2.691 179.444 176.870 -0.194 0.000 1.083 16 L CA 2.979 57.687 54.840 -0.219 0.000 0.752 16 L CB -0.719 41.170 42.059 -0.282 0.000 0.899 16 L HN 0.817 nan 8.230 nan 0.000 0.433 17 E N -0.541 119.586 120.200 -0.122 0.000 2.058 17 E HA -0.320 4.030 4.350 -0.000 0.000 0.194 17 E C 2.418 178.982 176.600 -0.061 0.000 0.997 17 E CA 1.441 57.790 56.400 -0.086 0.000 0.801 17 E CB -0.155 29.511 29.700 -0.057 0.000 0.746 17 E HN 0.477 nan 8.360 nan 0.000 0.450 18 R N 0.432 120.903 120.500 -0.048 0.000 2.081 18 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 18 R C 2.188 178.481 176.300 -0.013 0.000 1.131 18 R CA 1.813 57.898 56.100 -0.024 0.000 0.960 18 R CB -0.045 30.245 30.300 -0.017 0.000 0.856 18 R HN 0.237 nan 8.270 nan 0.000 0.436 19 E N -0.276 119.910 120.200 -0.023 0.000 2.058 19 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 19 E C 1.998 178.636 176.600 0.064 0.000 0.997 19 E CA 1.704 58.121 56.400 0.029 0.000 0.801 19 E CB -0.025 29.704 29.700 0.048 0.000 0.746 19 E HN 0.179 nan 8.360 nan 0.000 0.450 20 V N 1.589 121.504 119.914 0.001 0.000 2.343 20 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 20 V C 2.391 178.510 176.094 0.043 0.000 1.051 20 V CA 1.945 64.274 62.300 0.049 0.000 1.036 20 V CB -0.434 31.372 31.823 -0.028 0.000 0.654 20 V HN 0.351 nan 8.190 nan 0.000 0.451 21 M N -0.575 119.034 119.600 0.014 0.000 2.086 21 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 21 M C 2.131 178.445 176.300 0.023 0.000 1.067 21 M CA 2.071 57.380 55.300 0.014 0.000 1.116 21 M CB -0.171 32.430 32.600 0.002 0.000 1.348 21 M HN 0.255 nan 8.290 nan 0.000 0.407 22 L N 0.098 121.336 121.223 0.026 0.000 2.017 22 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 22 L C 2.817 179.709 176.870 0.036 0.000 1.073 22 L CA 1.213 56.071 54.840 0.029 0.000 0.745 22 L CB -1.107 40.970 42.059 0.029 0.000 0.894 22 L HN 0.420 nan 8.230 nan 0.000 0.432 23 A N 0.186 123.036 122.820 0.050 0.000 1.908 23 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 23 A C 2.541 180.150 177.584 0.042 0.000 1.181 23 A CA 1.848 53.915 52.037 0.050 0.000 0.627 23 A CB -0.791 18.255 19.000 0.077 0.000 0.818 23 A HN 0.407 nan 8.150 nan 0.000 0.445 24 A N -0.368 122.478 122.820 0.044 0.000 1.940 24 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 24 A C 2.231 179.831 177.584 0.026 0.000 1.176 24 A CA 1.817 53.875 52.037 0.034 0.000 0.631 24 A CB -0.504 18.515 19.000 0.032 0.000 0.814 24 A HN 0.588 nan 8.150 nan 0.000 0.446 25 R N 0.021 120.536 120.500 0.026 0.000 2.096 25 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 25 R C 1.393 177.706 176.300 0.022 0.000 1.127 25 R CA 1.741 57.854 56.100 0.022 0.000 0.968 25 R CB -0.180 30.133 30.300 0.021 0.000 0.861 25 R HN 0.461 nan 8.270 nan 0.000 0.440 26 K N -0.792 119.623 120.400 0.026 0.000 2.444 26 K HA 0.120 4.440 4.320 -0.000 0.000 0.193 26 K C 0.544 177.158 176.600 0.024 0.000 1.024 26 K CA 0.509 56.812 56.287 0.027 0.000 1.077 26 K CB 0.659 33.179 32.500 0.034 0.000 0.833 26 K HN 0.466 nan 8.250 nan 0.000 0.517 27 G N 1.880 110.694 108.800 0.023 0.000 2.160 27 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.251 27 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.251 27 G C -0.288 174.624 174.900 0.020 0.000 1.008 27 G CA 0.166 45.278 45.100 0.020 0.000 0.724 27 G HN 0.366 nan 8.290 nan 0.000 0.514 28 Q N -0.787 119.026 119.800 0.022 0.000 2.248 28 Q HA 0.592 4.932 4.340 -0.000 0.000 0.263 28 Q C -0.674 175.337 176.000 0.018 0.000 1.007 28 Q CA -0.691 55.121 55.803 0.016 0.000 0.877 28 Q CB 1.482 30.228 28.738 0.012 0.000 1.315 28 Q HN 0.127 nan 8.270 nan 0.000 0.454 29 D N 0.721 121.123 120.400 0.003 0.000 2.739 29 D HA 0.199 4.839 4.640 -0.000 0.000 0.335 29 D C -1.829 174.443 176.300 -0.047 0.000 1.216 29 D CA -1.674 52.330 54.000 0.005 0.000 0.808 29 D CB 0.786 41.593 40.800 0.011 0.000 1.121 29 D HN 0.273 nan 8.370 nan 0.000 0.499 30 P HA -0.111 nan 4.420 nan 0.000 0.223 30 P C 0.461 177.428 177.300 -0.555 0.000 1.151 30 P CA 0.700 63.595 63.100 -0.342 0.000 0.787 30 P CB 0.084 31.511 31.700 -0.456 0.000 0.788 31 Y N 0.060 120.357 120.300 -0.006 0.000 2.625 31 Y HA 0.237 4.787 4.550 -0.000 0.000 0.285 31 Y C 0.680 176.575 175.900 -0.008 0.000 1.168 31 Y CA -0.551 57.545 58.100 -0.008 0.000 1.250 31 Y CB -0.804 37.651 38.460 -0.009 0.000 1.130 31 Y HN -0.082 nan 8.280 nan 0.000 0.526 32 N N 0.883 119.606 118.700 0.038 0.000 2.714 32 N HA -0.257 4.483 4.740 -0.000 0.000 0.252 32 N C 0.724 176.262 175.510 0.047 0.000 1.014 32 N CA 0.886 53.953 53.050 0.029 0.000 0.735 32 N CB -1.108 37.387 38.487 0.013 0.000 0.924 32 N HN 0.532 nan 8.380 nan 0.000 0.540 33 I N -0.397 120.208 120.570 0.058 0.000 2.716 33 I HA -0.039 4.131 4.170 -0.000 0.000 0.259 33 I C 1.081 177.216 176.117 0.030 0.000 1.172 33 I CA 0.871 62.200 61.300 0.048 0.000 1.478 33 I CB 0.162 38.196 38.000 0.056 0.000 1.104 33 I HN 0.135 nan 8.210 nan 0.000 0.439 34 L N 0.305 121.544 121.223 0.026 0.000 2.334 34 L HA 0.620 4.960 4.340 -0.000 0.000 0.270 34 L C 0.102 176.981 176.870 0.015 0.000 1.018 34 L CA -0.902 53.949 54.840 0.019 0.000 0.811 34 L CB 1.248 43.318 42.059 0.018 0.000 1.271 34 L HN -0.107 nan 8.230 nan 0.000 0.443 35 A N 2.481 125.309 122.820 0.013 0.000 2.320 35 A HA 0.607 4.927 4.320 -0.000 0.000 0.287 35 A C -2.136 175.455 177.584 0.012 0.000 1.181 35 A CA -1.200 50.843 52.037 0.011 0.000 0.831 35 A CB -0.413 18.592 19.000 0.008 0.000 1.102 35 A HN 0.496 nan 8.150 nan 0.000 0.513 36 P HA 0.267 nan 4.420 nan 0.000 0.271 36 P C -0.754 176.557 177.300 0.019 0.000 1.216 36 P CA -0.260 62.851 63.100 0.019 0.000 0.776 36 P CB 0.681 32.397 31.700 0.026 0.000 0.881 37 K N 1.477 121.886 120.400 0.015 0.000 2.205 37 K HA 0.524 4.844 4.320 -0.000 0.000 0.279 37 K C 0.196 176.803 176.600 0.011 0.000 1.027 37 K CA -0.303 55.991 56.287 0.011 0.000 0.932 37 K CB 0.602 33.106 32.500 0.007 0.000 1.032 37 K HN 0.551 nan 8.250 nan 0.000 0.466 38 A N 2.238 125.062 122.820 0.007 0.000 2.407 38 A HA 0.344 4.664 4.320 -0.000 0.000 0.248 38 A C 0.554 178.127 177.584 -0.018 0.000 1.082 38 A CA -0.141 51.893 52.037 -0.005 0.000 0.785 38 A CB -0.184 18.811 19.000 -0.008 0.000 1.020 38 A HN 0.848 nan 8.150 nan 0.000 0.489 39 T N -0.978 113.555 114.554 -0.035 0.000 2.914 39 T HA 0.329 4.679 4.350 -0.000 0.000 0.313 39 T C 1.438 176.112 174.700 -0.044 0.000 1.137 39 T CA 0.295 62.373 62.100 -0.036 0.000 0.946 39 T CB 0.082 68.924 68.868 -0.043 0.000 1.558 39 T HN 1.194 nan 8.240 nan 0.000 0.565 40 S N -1.107 114.569 115.700 -0.041 0.000 2.522 40 S HA 0.246 4.716 4.470 -0.000 0.000 0.227 40 S C 1.950 176.522 174.600 -0.046 0.000 0.986 40 S CA 0.454 58.632 58.200 -0.037 0.000 0.929 40 S CB -1.248 61.933 63.200 -0.031 0.000 0.769 40 S HN 2.061 nan 8.310 nan 0.000 0.529 41 G N 1.764 110.522 108.800 -0.070 0.000 2.179 41 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.257 41 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.257 41 G C 0.244 175.152 174.900 0.014 0.000 1.010 41 G CA 0.669 45.720 45.100 -0.082 0.000 0.736 41 G HN 1.153 nan 8.290 nan 0.000 0.513 42 T N -3.103 111.423 114.554 -0.046 0.000 2.788 42 T HA 0.531 4.881 4.350 -0.000 0.000 0.280 42 T C 1.448 175.902 174.700 -0.410 0.000 0.984 42 T CA 0.429 62.463 62.100 -0.109 0.000 0.972 42 T CB 1.584 70.397 68.868 -0.092 0.000 1.039 42 T HN 0.235 nan 8.240 nan 0.000 0.530 43 K N 0.113 120.124 120.400 -0.648 0.000 2.074 43 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 43 K C 1.886 178.290 176.600 -0.327 0.000 1.048 43 K CA 1.866 57.709 56.287 -0.740 0.000 0.926 43 K CB -0.156 32.106 32.500 -0.396 0.000 0.713 43 K HN 0.666 nan 8.250 nan 0.000 0.444 44 E N 0.208 120.286 120.200 -0.204 0.000 2.216 44 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 44 E C 0.062 176.606 176.600 -0.092 0.000 0.988 44 E CA 0.873 57.204 56.400 -0.115 0.000 0.834 44 E CB 0.217 29.869 29.700 -0.080 0.000 0.772 44 E HN 0.209 nan 8.360 nan 0.000 0.479 45 D N 0.348 120.686 120.400 -0.103 0.000 2.607 45 D HA 0.121 4.761 4.640 -0.000 0.000 0.318 45 D C -2.646 173.609 176.300 -0.076 0.000 1.212 45 D CA -2.574 51.383 54.000 -0.071 0.000 0.861 45 D CB 0.485 41.252 40.800 -0.055 0.000 1.064 45 D HN -0.098 nan 8.370 nan 0.000 0.500 46 P HA 0.106 nan 4.420 nan 0.000 0.274 46 P C -0.208 177.060 177.300 -0.054 0.000 1.237 46 P CA -0.469 62.601 63.100 -0.050 0.000 0.793 46 P CB 0.889 32.592 31.700 0.004 0.000 0.977 47 N N 1.661 120.287 118.700 -0.122 0.000 2.475 47 N HA 0.107 4.848 4.740 -0.000 0.000 0.267 47 N C -0.346 175.195 175.510 0.050 0.000 1.169 47 N CA -0.106 52.899 53.050 -0.076 0.000 0.947 47 N CB 0.163 38.526 38.487 -0.206 0.000 1.061 47 N HN 0.292 nan 8.380 nan 0.000 0.466 48 L N 3.384 124.640 121.223 0.055 0.000 2.278 48 L HA 0.275 4.615 4.340 -0.000 0.000 0.287 48 L C 0.139 177.064 176.870 0.092 0.000 1.072 48 L CA -0.468 54.416 54.840 0.074 0.000 0.819 48 L CB 0.559 42.645 42.059 0.046 0.000 1.176 48 L HN 0.149 nan 8.230 nan 0.000 0.435 49 V N 6.648 126.630 119.914 0.115 0.000 2.318 49 V HA 0.309 4.429 4.120 -0.000 0.000 0.271 49 V C -1.975 174.153 176.094 0.056 0.000 1.030 49 V CA -1.590 60.765 62.300 0.092 0.000 0.844 49 V CB 1.339 33.227 31.823 0.108 0.000 1.015 49 V HN 0.608 nan 8.190 nan 0.000 0.460 50 P HA 0.320 nan 4.420 nan 0.000 0.271 50 P C -0.405 176.896 177.300 0.003 0.000 1.218 50 P CA 0.157 63.269 63.100 0.020 0.000 0.780 50 P CB 0.941 32.644 31.700 0.005 0.000 0.901 51 S N 1.050 116.751 115.700 0.001 0.000 2.547 51 S HA 0.410 4.880 4.470 -0.000 0.000 0.270 51 S C 0.504 175.060 174.600 -0.074 0.000 1.150 51 S CA -0.752 57.429 58.200 -0.032 0.000 0.850 51 S CB 0.519 63.716 63.200 -0.006 0.000 1.118 51 S HN 0.402 nan 8.310 nan 0.000 0.461 52 I N 0.940 121.381 120.570 -0.214 0.000 3.728 52 I HA 0.302 4.472 4.170 -0.000 0.000 0.307 52 I C 0.665 176.462 176.117 -0.533 0.000 1.276 52 I CA 0.046 60.959 61.300 -0.645 0.000 1.285 52 I CB -0.330 37.121 38.000 -0.915 0.000 1.038 52 I HN 0.560 nan 8.210 nan 0.000 0.445 53 T N -0.878 113.567 114.554 -0.182 0.000 2.598 53 T HA 0.279 4.629 4.350 -0.000 0.000 0.254 53 T C 0.776 175.483 174.700 0.011 0.000 0.889 53 T CA -0.212 61.855 62.100 -0.056 0.000 1.091 53 T CB 0.387 69.235 68.868 -0.034 0.000 1.437 53 T HN 0.304 nan 8.240 nan 0.000 0.542 54 N N 0.840 119.557 118.700 0.028 0.000 2.270 54 N HA 0.099 4.839 4.740 -0.000 0.000 0.198 54 N C -0.177 175.367 175.510 0.056 0.000 1.117 54 N CA -0.454 52.629 53.050 0.054 0.000 0.845 54 N CB 0.299 38.824 38.487 0.062 0.000 0.980 54 N HN 0.732 nan 8.380 nan 0.000 0.486 55 K N -0.308 120.114 120.400 0.037 0.000 2.578 55 K HA 0.451 4.771 4.320 -0.000 0.000 0.269 55 K C -1.640 175.089 176.600 0.215 0.000 0.941 55 K CA -0.991 55.320 56.287 0.040 0.000 0.847 55 K CB 2.232 34.605 32.500 -0.211 0.000 1.397 55 K HN -0.030 nan 8.250 nan 0.000 0.422 56 R N 2.357 122.989 120.500 0.219 0.000 2.604 56 R HA 0.403 4.743 4.340 -0.000 0.000 0.270 56 R C -1.287 174.901 176.300 -0.186 0.000 1.052 56 R CA -0.719 55.421 56.100 0.067 0.000 0.902 56 R CB 1.563 31.854 30.300 -0.016 0.000 1.233 56 R HN 0.766 nan 8.270 nan 0.000 0.455 57 I N 3.753 123.993 120.570 -0.549 0.000 2.496 57 I HA 0.146 4.316 4.170 -0.000 0.000 0.285 57 I C -0.125 175.715 176.117 -0.461 0.000 1.080 57 I CA -0.308 60.571 61.300 -0.703 0.000 1.404 57 I CB 1.376 38.855 38.000 -0.869 0.000 1.403 57 I HN 0.228 nan 8.210 nan 0.000 0.539 58 V N 5.389 124.903 119.914 -0.667 0.000 2.513 58 V HA 0.625 4.745 4.120 -0.000 0.000 0.299 58 V C 0.466 176.111 176.094 -0.749 0.000 1.035 58 V CA -0.503 61.318 62.300 -0.799 0.000 0.889 58 V CB 1.759 32.763 31.823 -1.365 0.000 0.988 58 V HN 0.890 nan 8.190 nan 0.000 0.440 59 G N 2.091 110.528 108.800 -0.606 0.000 2.487 59 G HA2 0.482 4.442 3.960 -0.000 0.000 0.314 59 G HA3 0.482 4.442 3.960 -0.000 0.000 0.314 59 G C -0.902 173.603 174.900 -0.658 0.000 1.267 59 G CA -0.333 44.174 45.100 -0.988 0.000 0.937 59 G HN 0.814 nan 8.290 nan 0.000 0.481 60 C N 4.829 123.826 119.300 -0.506 0.000 2.264 60 C HA 0.591 5.051 4.460 -0.000 0.000 0.324 60 C C 0.370 175.250 174.990 -0.184 0.000 1.267 60 C CA -0.891 58.017 59.018 -0.183 0.000 1.618 60 C CB -1.037 26.755 27.740 0.086 0.000 2.278 60 C HN 0.597 nan 8.230 nan 0.000 0.499 61 I N 7.915 128.406 120.570 -0.131 0.000 2.268 61 I HA 0.143 4.313 4.170 -0.000 0.000 0.290 61 I C 1.423 177.516 176.117 -0.039 0.000 1.125 61 I CA -0.368 60.869 61.300 -0.106 0.000 1.236 61 I CB 0.217 38.160 38.000 -0.095 0.000 1.469 61 I HN 0.788 nan 8.210 nan 0.000 0.512 62 C N 3.159 122.443 119.300 -0.028 0.000 2.375 62 C HA -0.181 4.279 4.460 -0.000 0.000 0.274 62 C C 1.196 176.183 174.990 -0.004 0.000 1.190 62 C CA 0.939 59.956 59.018 -0.001 0.000 1.775 62 C CB -1.210 26.528 27.740 -0.004 0.000 2.067 62 C HN 0.643 nan 8.230 nan 0.000 0.463 63 E N -0.662 119.530 120.200 -0.013 0.000 2.288 63 E HA 0.329 4.679 4.350 -0.000 0.000 0.268 63 E C -0.732 175.860 176.600 -0.014 0.000 0.885 63 E CA -0.487 55.907 56.400 -0.010 0.000 0.767 63 E CB 1.353 31.048 29.700 -0.009 0.000 1.220 63 E HN 0.324 nan 8.360 nan 0.000 0.427 64 E N 1.439 121.633 120.200 -0.011 0.000 2.452 64 E HA -0.113 4.237 4.350 -0.000 0.000 0.261 64 E C -0.675 175.919 176.600 -0.011 0.000 0.987 64 E CA 0.521 56.914 56.400 -0.011 0.000 0.926 64 E CB 0.207 29.903 29.700 -0.008 0.000 0.934 64 E HN 0.458 nan 8.360 nan 0.000 0.452 65 D N 1.311 121.703 120.400 -0.012 0.000 2.876 65 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 65 D C -0.799 175.494 176.300 -0.011 0.000 1.014 65 D CA 0.658 54.653 54.000 -0.010 0.000 1.012 65 D CB -1.323 39.474 40.800 -0.006 0.000 1.080 65 D HN 0.430 nan 8.370 nan 0.000 0.438 66 N N -0.076 118.614 118.700 -0.017 0.000 2.492 66 N HA 0.202 4.942 4.740 -0.000 0.000 0.262 66 N C 1.286 176.784 175.510 -0.020 0.000 1.202 66 N CA 0.812 53.850 53.050 -0.020 0.000 0.926 66 N CB 0.980 39.449 38.487 -0.030 0.000 1.078 66 N HN 0.182 nan 8.380 nan 0.000 0.454 67 S N -0.564 115.129 115.700 -0.012 0.000 2.486 67 S HA 0.049 4.519 4.470 -0.000 0.000 0.220 67 S C 0.588 175.186 174.600 -0.004 0.000 1.011 67 S CA 0.111 58.309 58.200 -0.004 0.000 0.921 67 S CB -0.024 63.179 63.200 0.006 0.000 0.785 67 S HN 0.432 nan 8.310 nan 0.000 0.517 68 T N 3.088 117.634 114.554 -0.013 0.000 2.780 68 T HA 0.541 4.891 4.350 -0.000 0.000 0.294 68 T C -0.460 174.193 174.700 -0.079 0.000 0.949 68 T CA -0.378 61.712 62.100 -0.016 0.000 1.074 68 T CB 1.417 70.280 68.868 -0.008 0.000 0.910 68 T HN 0.084 nan 8.240 nan 0.000 0.501 69 V N 5.094 124.931 119.914 -0.128 0.000 2.427 69 V HA 0.370 4.490 4.120 -0.000 0.000 0.286 69 V C 0.036 175.824 176.094 -0.510 0.000 1.034 69 V CA -1.007 61.056 62.300 -0.396 0.000 0.893 69 V CB 1.426 32.861 31.823 -0.645 0.000 0.982 69 V HN 0.714 nan 8.190 nan 0.000 0.452 70 I N 3.998 124.296 120.570 -0.454 0.000 2.312 70 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 70 I C -0.474 175.445 176.117 -0.330 0.000 1.031 70 I CA -0.543 60.618 61.300 -0.232 0.000 1.293 70 I CB 0.725 38.709 38.000 -0.027 0.000 1.403 70 I HN 0.658 nan 8.210 nan 0.000 0.484 71 W N 8.388 129.707 121.300 0.031 0.000 2.520 71 W HA 0.635 5.295 4.660 -0.000 0.000 0.323 71 W C -0.318 176.217 176.519 0.026 0.000 1.062 71 W CA -0.592 56.688 57.345 -0.108 0.000 1.215 71 W CB 1.332 30.696 29.460 -0.159 0.000 1.340 71 W HN 0.366 nan 8.180 nan 0.000 0.516 72 F N -0.486 119.490 119.950 0.043 0.000 2.725 72 F HA 0.515 5.042 4.527 -0.000 0.000 0.309 72 F C -1.405 174.353 175.800 -0.071 0.000 1.132 72 F CA -2.484 55.521 58.000 0.007 0.000 0.957 72 F CB 0.564 39.583 39.000 0.032 0.000 1.286 72 F HN 0.273 nan 8.300 nan 0.000 0.440 73 W N 3.362 124.746 121.300 0.140 0.000 2.266 73 W HA 0.559 5.219 4.660 -0.000 0.000 0.317 73 W C -0.589 175.956 176.519 0.043 0.000 1.310 73 W CA -0.413 56.907 57.345 -0.041 0.000 1.207 73 W CB 1.426 30.821 29.460 -0.107 0.000 1.199 73 W HN 0.559 nan 8.180 nan 0.000 0.544 74 L N 5.744 127.060 121.223 0.155 0.000 2.272 74 L HA 0.358 4.698 4.340 -0.000 0.000 0.289 74 L C -0.221 176.696 176.870 0.077 0.000 1.032 74 L CA -0.427 54.529 54.840 0.194 0.000 0.810 74 L CB 0.047 42.176 42.059 0.116 0.000 1.205 74 L HN 0.360 nan 8.230 nan 0.000 0.422 75 H N 3.362 122.560 119.070 0.213 0.000 2.483 75 H HA 0.241 4.797 4.556 -0.000 0.000 0.338 75 H C -0.460 174.937 175.328 0.115 0.000 1.152 75 H CA -0.724 55.409 56.048 0.142 0.000 1.264 75 H CB 1.505 31.328 29.762 0.102 0.000 1.510 75 H HN 0.551 nan 8.280 nan 0.000 0.530 76 K N 1.037 121.565 120.400 0.213 0.000 2.489 76 K HA 0.207 4.527 4.320 -0.000 0.000 0.278 76 K C 0.414 177.095 176.600 0.135 0.000 1.000 76 K CA 0.861 57.234 56.287 0.143 0.000 1.012 76 K CB 0.159 32.726 32.500 0.112 0.000 0.903 76 K HN 0.947 nan 8.250 nan 0.000 0.485 77 G N 2.703 111.569 108.800 0.111 0.000 2.250 77 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.196 77 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.196 77 G C -1.195 173.762 174.900 0.096 0.000 1.308 77 G CA -0.404 44.751 45.100 0.091 0.000 1.207 77 G HN 0.672 nan 8.290 nan 0.000 0.505 78 E N 1.116 121.368 120.200 0.087 0.000 2.414 78 E HA 0.539 4.889 4.350 -0.000 0.000 0.263 78 E C 0.900 177.575 176.600 0.124 0.000 1.000 78 E CA 0.766 57.219 56.400 0.089 0.000 0.914 78 E CB 0.696 30.440 29.700 0.072 0.000 0.948 78 E HN 1.465 nan 8.360 nan 0.000 0.444 79 A N 4.355 127.257 122.820 0.136 0.000 2.561 79 A HA 0.106 4.426 4.320 -0.000 0.000 0.234 79 A C -0.064 177.640 177.584 0.200 0.000 1.055 79 A CA 0.227 52.378 52.037 0.190 0.000 0.756 79 A CB 0.166 19.290 19.000 0.208 0.000 0.986 79 A HN 0.732 nan 8.150 nan 0.000 0.505 80 Q N 0.015 119.947 119.800 0.219 0.000 2.297 80 Q HA 0.606 4.946 4.340 -0.000 0.000 0.269 80 Q C -0.524 175.518 176.000 0.070 0.000 1.051 80 Q CA -0.525 55.361 55.803 0.138 0.000 0.869 80 Q CB 1.882 30.727 28.738 0.179 0.000 1.346 80 Q HN 0.777 nan 8.270 nan 0.000 0.457 81 R N -0.107 120.319 120.500 -0.122 0.000 2.711 81 R HA 0.462 4.802 4.340 -0.000 0.000 0.284 81 R C -0.898 175.211 176.300 -0.318 0.000 0.968 81 R CA -0.816 55.143 56.100 -0.235 0.000 0.924 81 R CB 1.510 31.584 30.300 -0.376 0.000 1.162 81 R HN 0.656 nan 8.270 nan 0.000 0.465 82 C N 3.979 123.181 119.300 -0.164 0.000 2.633 82 C HA 0.125 4.585 4.460 -0.000 0.000 0.415 82 C C -1.037 173.793 174.990 -0.266 0.000 1.393 82 C CA -1.393 57.469 59.018 -0.260 0.000 1.700 82 C CB -0.066 27.751 27.740 0.129 0.000 2.541 82 C HN 0.668 nan 8.230 nan 0.000 0.603 83 P HA -0.081 nan 4.420 nan 0.000 0.223 83 P C 1.445 178.688 177.300 -0.094 0.000 1.144 83 P CA 1.346 64.335 63.100 -0.184 0.000 0.783 83 P CB 0.165 31.775 31.700 -0.150 0.000 0.771 84 S N -1.335 114.324 115.700 -0.067 0.000 2.444 84 S HA -0.036 4.434 4.470 -0.000 0.000 0.223 84 S C 1.787 176.369 174.600 -0.029 0.000 1.054 84 S CA 0.905 59.085 58.200 -0.034 0.000 0.947 84 S CB -0.738 62.452 63.200 -0.016 0.000 0.850 84 S HN 0.338 nan 8.310 nan 0.000 0.527 85 C N 0.030 119.317 119.300 -0.021 0.000 3.070 85 C HA 0.721 5.181 4.460 -0.000 0.000 0.280 85 C C 1.909 176.878 174.990 -0.034 0.000 1.264 85 C CA 0.163 59.171 59.018 -0.016 0.000 1.690 85 C CB -0.490 27.253 27.740 0.004 0.000 2.049 85 C HN 0.829 nan 8.230 nan 0.000 0.636 86 G N 1.817 110.578 108.800 -0.067 0.000 2.184 86 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.264 86 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.264 86 G C 0.235 175.028 174.900 -0.177 0.000 0.975 86 G CA 1.020 46.042 45.100 -0.129 0.000 0.642 86 G HN 1.303 nan 8.290 nan 0.000 0.536 87 T N -0.675 113.835 114.554 -0.072 0.000 2.940 87 T HA 0.424 4.774 4.350 -0.000 0.000 0.309 87 T C 0.358 174.949 174.700 -0.180 0.000 1.056 87 T CA 0.280 62.329 62.100 -0.085 0.000 1.137 87 T CB 0.849 69.666 68.868 -0.085 0.000 0.976 87 T HN 0.418 nan 8.240 nan 0.000 0.547 88 H N 1.354 120.312 119.070 -0.186 0.000 2.525 88 H HA 0.513 5.069 4.556 -0.000 0.000 0.339 88 H C -0.855 174.259 175.328 -0.357 0.000 1.109 88 H CA -0.092 55.874 56.048 -0.137 0.000 1.352 88 H CB 0.511 30.232 29.762 -0.069 0.000 1.461 88 H HN 0.669 nan 8.280 nan 0.000 0.533 89 Y N 0.578 121.003 120.300 0.208 0.000 2.492 89 Y HA 0.371 4.921 4.550 -0.000 0.000 0.346 89 Y C -0.112 175.884 175.900 0.161 0.000 0.997 89 Y CA -0.924 57.280 58.100 0.173 0.000 1.025 89 Y CB 1.962 40.549 38.460 0.212 0.000 1.263 89 Y HN 0.423 nan 8.280 nan 0.000 0.454 90 K N 2.927 123.485 120.400 0.262 0.000 2.507 90 K HA 0.455 4.775 4.320 -0.000 0.000 0.251 90 K C -1.829 174.866 176.600 0.159 0.000 0.943 90 K CA -0.931 55.469 56.287 0.189 0.000 0.794 90 K CB 1.876 34.451 32.500 0.126 0.000 1.188 90 K HN 0.661 nan 8.250 nan 0.000 0.428 91 L N 4.676 125.987 121.223 0.146 0.000 2.367 91 L HA 0.217 4.557 4.340 -0.000 0.000 0.275 91 L C -0.590 176.334 176.870 0.089 0.000 1.129 91 L CA 0.021 54.929 54.840 0.112 0.000 0.839 91 L CB 1.212 43.337 42.059 0.111 0.000 1.133 91 L HN 0.373 nan 8.230 nan 0.000 0.453 92 V N 4.794 124.752 119.914 0.073 0.000 2.276 92 V HA 0.562 4.682 4.120 -0.000 0.000 0.268 92 V C -2.328 173.803 176.094 0.061 0.000 1.032 92 V CA -1.636 60.702 62.300 0.063 0.000 0.810 92 V CB 0.362 32.218 31.823 0.055 0.000 1.060 92 V HN 0.678 nan 8.190 nan 0.000 0.446 93 P HA 0.025 nan 4.420 nan 0.000 0.270 93 P C 0.725 178.098 177.300 0.121 0.000 1.221 93 P CA 0.399 63.549 63.100 0.083 0.000 0.788 93 P CB 0.365 32.117 31.700 0.087 0.000 0.904 94 H N -0.013 119.069 119.070 0.021 0.000 2.263 94 H HA -0.380 4.176 4.556 -0.000 0.000 0.386 94 H C 1.297 176.633 175.328 0.013 0.000 2.386 94 H CA 1.528 57.584 56.048 0.014 0.000 1.248 94 H CB 0.030 29.802 29.762 0.017 0.000 1.452 94 H HN 0.651 nan 8.280 nan 0.000 0.425 95 Q N -1.709 118.201 119.800 0.183 0.000 5.274 95 Q HA -0.215 4.125 4.340 -0.000 0.000 0.299 95 Q C 1.125 177.190 176.000 0.108 0.000 1.564 95 Q CA 2.212 58.018 55.803 0.006 0.000 0.755 95 Q CB -1.501 27.271 28.738 0.057 0.000 1.533 95 Q HN 0.792 nan 8.270 nan 0.000 0.647 96 L N -1.336 119.935 121.223 0.080 0.000 3.572 96 L HA -0.304 4.036 4.340 -0.000 0.000 0.053 96 L C 0.034 176.849 176.870 -0.093 0.000 4.349 96 L CA 2.569 57.395 54.840 -0.023 0.000 0.629 96 L CB -1.753 40.287 42.059 -0.031 0.000 3.504 96 L HN 1.135 nan 8.230 nan 0.000 0.812 97 A N 0.254 123.052 122.820 -0.037 0.000 2.350 97 A HA 0.455 4.775 4.320 -0.000 0.000 0.293 97 A C 0.071 177.653 177.584 -0.002 0.000 1.231 97 A CA 0.140 52.145 52.037 -0.053 0.000 0.883 97 A CB -0.401 18.611 19.000 0.020 0.000 1.133 97 A HN 0.561 nan 8.150 nan 0.000 0.533 98 H N 0.000 119.067 119.070 -0.004 0.000 2.539 98 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 98 H CA 0.000 56.038 56.048 -0.016 0.000 1.023 98 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496