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 2a6q_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKLIWSEESW DDYLYWQETD KRIVKKINEL IKDTRRTPFE GKGKPEPLKH DATA SEQUENCE NLSGFWSRRI TEEHRLVYAV TDDSLLIAAC RYHY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.255 176.300 -0.076 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.988 1 M CB 0.000 32.522 32.600 -0.130 0.000 1.302 2 K N 3.586 123.947 120.400 -0.066 0.000 2.154 2 K HA 0.612 4.933 4.320 0.001 0.000 0.264 2 K C -1.093 175.463 176.600 -0.073 0.000 1.008 2 K CA -0.480 55.779 56.287 -0.047 0.000 0.937 2 K CB 0.917 33.399 32.500 -0.030 0.000 1.002 2 K HN 0.591 nan 8.250 nan 0.000 0.469 3 L N 4.201 125.404 121.223 -0.035 0.000 2.277 3 L HA 0.423 4.763 4.340 0.001 0.000 0.284 3 L C -0.456 176.389 176.870 -0.041 0.000 1.028 3 L CA -0.485 54.296 54.840 -0.099 0.000 0.835 3 L CB 0.485 42.564 42.059 0.033 0.000 1.215 3 L HN 0.431 nan 8.230 nan 0.000 0.425 4 I N 1.990 122.463 120.570 -0.162 0.000 2.377 4 I HA 0.378 4.548 4.170 0.001 0.000 0.293 4 I C -0.914 175.151 176.117 -0.086 0.000 0.987 4 I CA -0.395 60.897 61.300 -0.013 0.000 1.185 4 I CB 1.448 39.447 38.000 -0.002 0.000 1.341 4 I HN 0.451 nan 8.210 nan 0.000 0.455 5 W N 3.865 125.168 121.300 0.004 0.000 2.799 5 W HA 0.599 5.259 4.660 0.001 0.000 0.349 5 W C 0.177 176.741 176.519 0.074 0.000 1.100 5 W CA -0.707 56.687 57.345 0.082 0.000 1.174 5 W CB 1.226 30.785 29.460 0.165 0.000 1.427 5 W HN 0.429 nan 8.180 nan 0.000 0.547 6 S N -0.529 115.390 115.700 0.365 0.000 2.730 6 S HA 0.338 4.808 4.470 0.001 0.000 0.284 6 S C 0.647 175.416 174.600 0.282 0.000 1.153 6 S CA -0.596 57.747 58.200 0.238 0.000 0.995 6 S CB 1.442 64.749 63.200 0.178 0.000 1.058 6 S HN 0.607 nan 8.310 nan 0.000 0.552 7 E N 0.539 120.855 120.200 0.194 0.000 2.106 7 E HA -0.159 4.191 4.350 0.001 0.000 0.192 7 E C 1.694 178.432 176.600 0.231 0.000 0.984 7 E CA 1.308 57.838 56.400 0.215 0.000 0.806 7 E CB -0.210 29.567 29.700 0.129 0.000 0.750 7 E HN 0.667 nan 8.360 nan 0.000 0.458 8 E N 0.703 121.000 120.200 0.162 0.000 2.038 8 E HA -0.186 4.164 4.350 0.001 0.000 0.195 8 E C 2.233 178.960 176.600 0.212 0.000 1.000 8 E CA 1.800 58.269 56.400 0.115 0.000 0.803 8 E CB -0.282 29.444 29.700 0.043 0.000 0.750 8 E HN 0.226 nan 8.360 nan 0.000 0.448 9 S N -0.245 115.646 115.700 0.318 0.000 2.428 9 S HA -0.143 4.327 4.470 0.001 0.000 0.230 9 S C 1.870 176.833 174.600 0.603 0.000 1.014 9 S CA 0.563 59.040 58.200 0.462 0.000 0.957 9 S CB -0.641 62.858 63.200 0.498 0.000 0.784 9 S HN 0.543 nan 8.310 nan 0.000 0.499 10 W N 2.286 123.772 121.300 0.311 0.000 2.409 10 W HA -0.099 4.561 4.660 0.000 0.000 0.299 10 W C 1.152 177.745 176.519 0.123 0.000 1.203 10 W CA 1.206 58.630 57.345 0.131 0.000 1.298 10 W CB -0.158 29.322 29.460 0.034 0.000 1.127 10 W HN 0.303 nan 8.180 nan 0.000 0.528 11 D N 0.732 121.209 120.400 0.129 0.000 2.117 11 D HA -0.189 4.451 4.640 0.001 0.000 0.197 11 D C 1.545 177.835 176.300 -0.017 0.000 0.987 11 D CA 1.635 55.628 54.000 -0.012 0.000 0.829 11 D CB -0.612 40.215 40.800 0.045 0.000 0.961 11 D HN 0.111 nan 8.370 nan 0.000 0.460 12 D N -0.177 120.284 120.400 0.101 0.000 2.106 12 D HA -0.198 4.442 4.640 0.001 0.000 0.191 12 D C 1.968 178.355 176.300 0.145 0.000 0.997 12 D CA 0.804 54.869 54.000 0.109 0.000 0.834 12 D CB -0.625 40.355 40.800 0.299 0.000 0.956 12 D HN 0.248 nan 8.370 nan 0.000 0.448 13 Y N 1.188 121.543 120.300 0.092 0.000 2.165 13 Y HA -0.156 4.394 4.550 0.000 0.000 0.286 13 Y C 2.302 178.097 175.900 -0.174 0.000 1.155 13 Y CA 1.258 59.385 58.100 0.045 0.000 1.164 13 Y CB -0.459 37.901 38.460 -0.168 0.000 0.978 13 Y HN -0.049 nan 8.280 nan 0.000 0.513 14 L N -1.448 119.523 121.223 -0.421 0.000 2.156 14 L HA -0.217 4.124 4.340 0.001 0.000 0.208 14 L C 2.296 178.990 176.870 -0.293 0.000 1.095 14 L CA 1.363 55.914 54.840 -0.483 0.000 0.770 14 L CB -0.811 40.923 42.059 -0.542 0.000 0.914 14 L HN 0.319 nan 8.230 nan 0.000 0.439 15 Y N -0.058 120.034 120.300 -0.346 0.000 2.097 15 Y HA -0.297 4.254 4.550 0.000 0.000 0.282 15 Y C 2.158 177.851 175.900 -0.344 0.000 1.152 15 Y CA 1.562 59.433 58.100 -0.382 0.000 1.136 15 Y CB -0.648 37.488 38.460 -0.540 0.000 0.975 15 Y HN 0.060 nan 8.280 nan 0.000 0.498 16 W N 0.205 121.356 121.300 -0.250 0.000 2.363 16 W HA -0.179 4.482 4.660 0.002 0.000 0.296 16 W C 2.550 178.842 176.519 -0.379 0.000 1.212 16 W CA 0.823 57.965 57.345 -0.338 0.000 1.260 16 W CB -0.419 28.945 29.460 -0.161 0.000 1.131 16 W HN 0.118 nan 8.180 nan 0.000 0.530 17 Q N 1.153 120.827 119.800 -0.211 0.000 2.135 17 Q HA -0.218 4.123 4.340 0.001 0.000 0.204 17 Q C 1.634 177.506 176.000 -0.213 0.000 0.981 17 Q CA 2.057 57.694 55.803 -0.277 0.000 0.856 17 Q CB -0.384 28.114 28.738 -0.400 0.000 0.902 17 Q HN 0.541 nan 8.270 nan 0.000 0.425 18 E N -2.638 117.415 120.200 -0.246 0.000 2.499 18 E HA 0.157 4.507 4.350 0.001 0.000 0.199 18 E C 0.447 176.893 176.600 -0.256 0.000 1.016 18 E CA 0.306 56.578 56.400 -0.213 0.000 0.933 18 E CB 0.657 30.243 29.700 -0.189 0.000 1.050 18 E HN 0.047 nan 8.360 nan 0.000 0.462 19 T N -0.117 114.251 114.554 -0.310 0.000 3.232 19 T HA 0.033 4.383 4.350 0.001 0.000 0.259 19 T C -0.487 174.142 174.700 -0.117 0.000 0.987 19 T CA 0.139 62.038 62.100 -0.334 0.000 1.096 19 T CB 0.535 68.892 68.868 -0.852 0.000 1.131 19 T HN 0.042 nan 8.240 nan 0.000 0.445 20 D N 0.831 121.228 120.400 -0.005 0.000 2.323 20 D HA 0.311 4.952 4.640 0.001 0.000 0.242 20 D C 0.337 176.636 176.300 -0.001 0.000 1.347 20 D CA -0.274 53.752 54.000 0.044 0.000 0.988 20 D CB 1.619 42.503 40.800 0.140 0.000 1.314 20 D HN -0.171 nan 8.370 nan 0.000 0.564 21 K N 2.561 122.938 120.400 -0.038 0.000 2.209 21 K HA -0.053 4.267 4.320 0.001 0.000 0.204 21 K C 1.808 178.372 176.600 -0.060 0.000 1.048 21 K CA 1.119 57.374 56.287 -0.054 0.000 0.940 21 K CB 0.050 32.520 32.500 -0.049 0.000 0.729 21 K HN 0.332 nan 8.250 nan 0.000 0.451 22 R N 0.030 120.495 120.500 -0.059 0.000 2.081 22 R HA -0.076 4.264 4.340 0.001 0.000 0.235 22 R C 1.675 177.905 176.300 -0.117 0.000 1.131 22 R CA 1.462 57.521 56.100 -0.069 0.000 0.960 22 R CB -0.140 30.127 30.300 -0.055 0.000 0.856 22 R HN 0.152 nan 8.270 nan 0.000 0.436 23 I N 0.622 121.072 120.570 -0.200 0.000 2.439 23 I HA -0.170 4.001 4.170 0.001 0.000 0.251 23 I C 2.303 178.249 176.117 -0.285 0.000 1.139 23 I CA 0.817 61.886 61.300 -0.386 0.000 1.438 23 I CB -0.852 36.609 38.000 -0.898 0.000 1.085 23 I HN 0.060 nan 8.210 nan 0.000 0.427 24 V N 1.209 121.026 119.914 -0.161 0.000 2.261 24 V HA -0.254 3.866 4.120 0.001 0.000 0.246 24 V C 2.595 178.691 176.094 0.003 0.000 1.047 24 V CA 1.563 63.820 62.300 -0.071 0.000 1.015 24 V CB -0.701 31.062 31.823 -0.100 0.000 0.642 24 V HN 0.314 nan 8.190 nan 0.000 0.446 25 K N 0.518 120.906 120.400 -0.020 0.000 2.103 25 K HA -0.172 4.149 4.320 0.001 0.000 0.207 25 K C 2.064 178.669 176.600 0.008 0.000 1.048 25 K CA 1.396 57.686 56.287 0.005 0.000 0.930 25 K CB -0.409 32.085 32.500 -0.011 0.000 0.716 25 K HN 0.518 nan 8.250 nan 0.000 0.444 26 K N 0.470 120.854 120.400 -0.027 0.000 2.057 26 K HA -0.009 4.312 4.320 0.001 0.000 0.206 26 K C 2.326 178.935 176.600 0.015 0.000 1.050 26 K CA 1.026 57.299 56.287 -0.022 0.000 0.935 26 K CB -0.203 32.258 32.500 -0.065 0.000 0.715 26 K HN 0.061 nan 8.250 nan 0.000 0.439 27 I N 1.966 122.558 120.570 0.037 0.000 2.179 27 I HA -0.302 3.869 4.170 0.001 0.000 0.242 27 I C 1.853 178.055 176.117 0.142 0.000 1.088 27 I CA 1.074 62.450 61.300 0.126 0.000 1.357 27 I CB -0.430 37.730 38.000 0.267 0.000 1.051 27 I HN 0.202 nan 8.210 nan 0.000 0.409 28 N N 0.682 119.482 118.700 0.166 0.000 2.120 28 N HA -0.173 4.567 4.740 0.001 0.000 0.188 28 N C 1.740 177.286 175.510 0.061 0.000 1.024 28 N CA 1.170 54.304 53.050 0.141 0.000 0.852 28 N CB -0.321 38.256 38.487 0.150 0.000 1.003 28 N HN 0.362 nan 8.380 nan 0.000 0.424 29 E N 1.070 121.295 120.200 0.041 0.000 2.077 29 E HA -0.068 4.282 4.350 0.001 0.000 0.193 29 E C 2.303 178.900 176.600 -0.004 0.000 0.989 29 E CA 0.419 56.827 56.400 0.013 0.000 0.800 29 E CB -0.384 29.321 29.700 0.010 0.000 0.746 29 E HN 0.402 nan 8.360 nan 0.000 0.452 30 L N 0.395 121.620 121.223 0.003 0.000 2.056 30 L HA -0.125 4.216 4.340 0.001 0.000 0.207 30 L C 2.592 179.414 176.870 -0.081 0.000 1.078 30 L CA 0.852 55.682 54.840 -0.017 0.000 0.749 30 L CB -0.408 41.664 42.059 0.021 0.000 0.901 30 L HN 0.083 nan 8.230 nan 0.000 0.433 31 I N -0.075 120.451 120.570 -0.074 0.000 2.179 31 I HA -0.298 3.872 4.170 0.001 0.000 0.242 31 I C 2.521 178.555 176.117 -0.139 0.000 1.088 31 I CA 1.448 62.661 61.300 -0.145 0.000 1.357 31 I CB -0.259 37.685 38.000 -0.094 0.000 1.051 31 I HN 0.224 nan 8.210 nan 0.000 0.409 32 K N 0.257 120.612 120.400 -0.074 0.000 2.147 32 K HA -0.239 4.082 4.320 0.001 0.000 0.205 32 K C 1.674 178.218 176.600 -0.093 0.000 1.049 32 K CA 1.859 58.105 56.287 -0.069 0.000 0.936 32 K CB -0.207 32.275 32.500 -0.029 0.000 0.722 32 K HN 0.277 nan 8.250 nan 0.000 0.446 33 D N -0.191 120.153 120.400 -0.093 0.000 2.137 33 D HA -0.084 4.556 4.640 0.001 0.000 0.202 33 D C 1.547 177.754 176.300 -0.156 0.000 0.970 33 D CA 1.215 55.157 54.000 -0.097 0.000 0.837 33 D CB 0.207 40.968 40.800 -0.064 0.000 0.981 33 D HN -0.012 nan 8.370 nan 0.000 0.475 34 T N -0.449 113.972 114.554 -0.221 0.000 2.821 34 T HA -0.111 4.239 4.350 0.001 0.000 0.267 34 T C 1.939 176.426 174.700 -0.354 0.000 1.046 34 T CA 0.824 62.713 62.100 -0.352 0.000 1.139 34 T CB -0.208 68.306 68.868 -0.591 0.000 0.871 34 T HN 0.101 nan 8.240 nan 0.000 0.454 35 R N 0.617 120.947 120.500 -0.283 0.000 2.091 35 R HA -0.048 4.292 4.340 0.001 0.000 0.238 35 R C 2.651 178.829 176.300 -0.203 0.000 1.136 35 R CA 1.387 57.346 56.100 -0.236 0.000 0.959 35 R CB -0.073 30.126 30.300 -0.169 0.000 0.856 35 R HN 0.251 nan 8.270 nan 0.000 0.437 36 R N -0.345 120.053 120.500 -0.171 0.000 2.057 36 R HA -0.048 4.293 4.340 0.001 0.000 0.229 36 R C -0.002 176.200 176.300 -0.164 0.000 1.136 36 R CA 1.732 57.749 56.100 -0.138 0.000 0.952 36 R CB 0.229 30.468 30.300 -0.101 0.000 0.848 36 R HN 0.232 nan 8.270 nan 0.000 0.430 37 T N -2.179 112.260 114.554 -0.192 0.000 3.141 37 T HA 0.351 4.701 4.350 0.001 0.000 0.377 37 T C -2.356 172.147 174.700 -0.328 0.000 1.258 37 T CA -1.914 60.058 62.100 -0.214 0.000 1.263 37 T CB 1.725 70.517 68.868 -0.125 0.000 1.066 37 T HN -0.055 nan 8.240 nan 0.000 0.546 38 P HA -0.086 nan 4.420 nan 0.000 0.217 38 P C 0.424 177.194 177.300 -0.883 0.000 1.151 38 P CA 1.322 63.921 63.100 -0.836 0.000 0.849 38 P CB -0.109 30.858 31.700 -1.221 0.000 0.787 39 F N -1.937 117.769 119.950 -0.406 0.000 2.654 39 F HA 0.298 4.825 4.527 -0.000 0.000 0.303 39 F C 0.817 176.478 175.800 -0.232 0.000 1.099 39 F CA -0.403 57.229 58.000 -0.613 0.000 1.270 39 F CB 0.527 39.120 39.000 -0.677 0.000 1.024 39 F HN -0.180 nan 8.300 nan 0.000 0.548 40 E N -0.627 119.564 120.200 -0.016 0.000 2.433 40 E HA 0.648 4.999 4.350 0.001 0.000 0.278 40 E C -0.057 176.551 176.600 0.014 0.000 0.976 40 E CA -0.644 55.782 56.400 0.043 0.000 0.793 40 E CB 2.555 32.279 29.700 0.040 0.000 1.311 40 E HN 0.095 nan 8.360 nan 0.000 0.460 41 G N 1.105 109.928 108.800 0.038 0.000 2.378 41 G HA2 -0.153 3.808 3.960 0.001 0.000 0.198 41 G HA3 -0.153 3.808 3.960 0.001 0.000 0.198 41 G C -1.076 173.849 174.900 0.041 0.000 1.223 41 G CA -0.878 44.235 45.100 0.022 0.000 1.088 41 G HN 0.364 nan 8.290 nan 0.000 0.530 42 K N 0.779 121.194 120.400 0.026 0.000 2.469 42 K HA 0.393 4.713 4.320 0.001 0.000 0.274 42 K C 1.333 177.971 176.600 0.063 0.000 0.983 42 K CA 1.091 57.399 56.287 0.036 0.000 0.974 42 K CB 0.363 32.874 32.500 0.018 0.000 0.913 42 K HN 2.314 nan 8.250 nan 0.000 0.493 43 G N 1.712 110.551 108.800 0.066 0.000 2.143 43 G HA2 -0.378 3.582 3.960 0.001 0.000 0.249 43 G HA3 -0.378 3.582 3.960 0.001 0.000 0.249 43 G C 0.074 175.039 174.900 0.108 0.000 0.981 43 G CA 0.399 45.551 45.100 0.087 0.000 0.665 43 G HN 0.688 nan 8.290 nan 0.000 0.528 44 K N -0.744 119.717 120.400 0.101 0.000 3.974 44 K HA -0.154 4.166 4.320 0.001 0.000 0.280 44 K C -2.215 174.483 176.600 0.164 0.000 0.949 44 K CA 0.652 57.006 56.287 0.111 0.000 0.817 44 K CB -0.874 31.674 32.500 0.080 0.000 1.535 44 K HN 0.413 nan 8.250 nan 0.000 0.444 45 P HA -0.025 nan 4.420 nan 0.000 0.262 45 P C -0.792 176.743 177.300 0.392 0.000 1.182 45 P CA 0.545 63.871 63.100 0.377 0.000 0.761 45 P CB 0.766 32.710 31.700 0.406 0.000 0.795 46 E N 4.632 125.025 120.200 0.321 0.000 2.246 46 E HA 0.383 4.734 4.350 0.001 0.000 0.266 46 E C -2.654 173.717 176.600 -0.381 0.000 0.880 46 E CA -2.769 53.641 56.400 0.017 0.000 0.762 46 E CB 1.366 31.058 29.700 -0.013 0.000 1.180 46 E HN 0.222 nan 8.360 nan 0.000 0.416 47 P HA 0.175 nan 4.420 nan 0.000 0.280 47 P C -0.588 176.303 177.300 -0.683 0.000 1.244 47 P CA -0.203 62.012 63.100 -1.476 0.000 0.784 47 P CB 0.881 31.673 31.700 -1.513 0.000 0.913 48 L N 2.825 123.725 121.223 -0.538 0.000 2.375 48 L HA 0.485 4.825 4.340 0.001 0.000 0.268 48 L C 1.065 177.780 176.870 -0.259 0.000 1.058 48 L CA -0.827 53.842 54.840 -0.284 0.000 0.803 48 L CB 0.817 42.789 42.059 -0.145 0.000 1.212 48 L HN 0.295 nan 8.230 nan 0.000 0.451 49 K N -0.385 119.871 120.400 -0.240 0.000 2.280 49 K HA 0.480 4.800 4.320 0.001 0.000 0.234 49 K C -0.379 176.080 176.600 -0.235 0.000 1.028 49 K CA -0.962 55.118 56.287 -0.346 0.000 0.882 49 K CB 1.050 33.189 32.500 -0.601 0.000 1.194 49 K HN 0.526 nan 8.250 nan 0.000 0.458 50 H N 0.487 119.531 119.070 -0.043 0.000 1.452 50 H HA -0.274 4.283 4.556 0.001 0.000 0.090 50 H C 0.955 176.270 175.328 -0.022 0.000 1.001 50 H CA 1.360 57.390 56.048 -0.030 0.000 1.901 50 H CB -1.139 28.605 29.762 -0.030 0.000 2.257 50 H HN 0.786 nan 8.280 nan 0.000 0.961 51 N N 1.694 120.480 118.700 0.144 0.000 2.405 51 N HA -0.120 4.621 4.740 0.001 0.000 0.189 51 N C 1.777 177.299 175.510 0.020 0.000 1.021 51 N CA 1.265 54.346 53.050 0.052 0.000 0.891 51 N CB -0.129 38.371 38.487 0.021 0.000 0.955 51 N HN 0.367 nan 8.380 nan 0.000 0.443 52 L N 0.287 121.518 121.223 0.015 0.000 2.667 52 L HA 0.148 4.489 4.340 0.001 0.000 0.232 52 L C 0.330 177.241 176.870 0.068 0.000 1.138 52 L CA -0.180 54.658 54.840 -0.003 0.000 0.921 52 L CB 0.104 42.140 42.059 -0.039 0.000 1.180 52 L HN -0.154 nan 8.230 nan 0.000 0.487 53 S N 0.505 116.228 115.700 0.039 0.000 2.573 53 S HA 0.215 4.685 4.470 0.001 0.000 0.297 53 S C 1.288 175.957 174.600 0.114 0.000 1.280 53 S CA 0.973 59.182 58.200 0.016 0.000 1.061 53 S CB 0.778 63.979 63.200 0.001 0.000 0.812 53 S HN 0.667 nan 8.310 nan 0.000 0.500 54 G N 1.892 110.719 108.800 0.045 0.000 2.258 54 G HA2 -0.234 3.727 3.960 0.001 0.000 0.233 54 G HA3 -0.234 3.727 3.960 0.001 0.000 0.233 54 G C -0.035 174.893 174.900 0.046 0.000 1.006 54 G CA -0.298 44.844 45.100 0.070 0.000 0.620 54 G HN 0.539 nan 8.290 nan 0.000 0.511 55 F N -0.281 119.666 119.950 -0.004 0.000 2.403 55 F HA 0.795 5.323 4.527 0.001 0.000 0.326 55 F C 0.337 176.039 175.800 -0.163 0.000 1.081 55 F CA -0.768 57.242 58.000 0.017 0.000 1.041 55 F CB 0.943 39.929 39.000 -0.023 0.000 1.234 55 F HN 0.080 nan 8.300 nan 0.000 0.503 56 W N 0.086 121.219 121.300 -0.278 0.000 2.882 56 W HA 0.630 5.291 4.660 0.001 0.000 0.345 56 W C -0.661 175.600 176.519 -0.430 0.000 1.125 56 W CA -0.831 56.252 57.345 -0.437 0.000 1.167 56 W CB 1.742 30.784 29.460 -0.696 0.000 1.431 56 W HN 0.267 nan 8.180 nan 0.000 0.543 57 S N 1.577 117.297 115.700 0.034 0.000 2.557 57 S HA 0.741 5.212 4.470 0.001 0.000 0.291 57 S C -0.900 173.831 174.600 0.219 0.000 1.116 57 S CA -0.736 57.532 58.200 0.114 0.000 0.992 57 S CB 0.655 63.903 63.200 0.080 0.000 1.028 57 S HN 0.496 nan 8.310 nan 0.000 0.484 58 R N 2.243 122.907 120.500 0.273 0.000 2.807 58 R HA 0.479 4.820 4.340 0.001 0.000 0.276 58 R C -0.682 175.726 176.300 0.179 0.000 0.979 58 R CA -0.988 55.258 56.100 0.245 0.000 0.928 58 R CB 1.648 32.123 30.300 0.291 0.000 1.191 58 R HN 0.574 nan 8.270 nan 0.000 0.471 59 R N 2.078 122.656 120.500 0.131 0.000 2.248 59 R HA 0.175 4.515 4.340 0.001 0.000 0.328 59 R C 0.853 177.204 176.300 0.086 0.000 1.067 59 R CA 0.059 56.218 56.100 0.097 0.000 0.924 59 R CB 0.500 30.839 30.300 0.064 0.000 1.013 59 R HN 0.569 nan 8.270 nan 0.000 0.454 60 I N 0.929 121.557 120.570 0.097 0.000 2.429 60 I HA -0.084 4.087 4.170 0.001 0.000 0.247 60 I C 1.154 177.290 176.117 0.033 0.000 1.099 60 I CA 0.990 62.325 61.300 0.060 0.000 1.422 60 I CB 0.198 38.240 38.000 0.071 0.000 1.112 60 I HN 0.642 nan 8.210 nan 0.000 0.430 61 T N -3.062 111.528 114.554 0.060 0.000 2.778 61 T HA 0.168 4.519 4.350 0.001 0.000 0.293 61 T C 0.600 175.303 174.700 0.004 0.000 1.144 61 T CA -0.702 61.417 62.100 0.031 0.000 1.010 61 T CB 1.405 70.308 68.868 0.057 0.000 1.325 61 T HN 0.221 nan 8.240 nan 0.000 0.515 62 E N 0.176 120.364 120.200 -0.020 0.000 2.333 62 E HA -0.176 4.175 4.350 0.001 0.000 0.198 62 E C 1.177 177.715 176.600 -0.105 0.000 1.007 62 E CA 1.303 57.677 56.400 -0.045 0.000 0.845 62 E CB 0.068 29.744 29.700 -0.039 0.000 0.766 62 E HN 0.846 nan 8.360 nan 0.000 0.507 63 E N -0.008 120.101 120.200 -0.152 0.000 2.207 63 E HA 0.030 4.380 4.350 0.001 0.000 0.197 63 E C -0.075 176.335 176.600 -0.317 0.000 0.914 63 E CA -0.002 56.209 56.400 -0.315 0.000 0.914 63 E CB 0.333 29.807 29.700 -0.376 0.000 0.893 63 E HN 0.318 nan 8.360 nan 0.000 0.479 64 H N 0.413 119.540 119.070 0.095 0.000 2.548 64 H HA 0.321 4.877 4.556 0.000 0.000 0.331 64 H C -0.384 175.035 175.328 0.151 0.000 1.093 64 H CA -0.429 55.731 56.048 0.188 0.000 1.367 64 H CB 0.742 30.641 29.762 0.229 0.000 1.455 64 H HN -0.122 nan 8.280 nan 0.000 0.519 65 R N 1.956 122.657 120.500 0.335 0.000 2.750 65 R HA 0.290 4.630 4.340 0.001 0.000 0.281 65 R C -1.189 175.283 176.300 0.288 0.000 0.972 65 R CA -1.315 54.941 56.100 0.259 0.000 0.912 65 R CB 2.344 32.778 30.300 0.223 0.000 1.187 65 R HN 0.420 nan 8.270 nan 0.000 0.464 66 L N 2.694 124.079 121.223 0.270 0.000 2.259 66 L HA 0.316 4.657 4.340 0.001 0.000 0.288 66 L C -0.915 176.172 176.870 0.361 0.000 1.051 66 L CA -0.363 54.659 54.840 0.303 0.000 0.824 66 L CB 1.141 43.360 42.059 0.267 0.000 1.206 66 L HN 0.281 nan 8.230 nan 0.000 0.429 67 V N 6.845 126.951 119.914 0.320 0.000 2.472 67 V HA 0.580 4.700 4.120 0.001 0.000 0.290 67 V C -0.508 175.829 176.094 0.405 0.000 1.037 67 V CA -0.402 62.063 62.300 0.275 0.000 0.908 67 V CB 0.909 32.848 31.823 0.193 0.000 0.985 67 V HN 0.786 nan 8.190 nan 0.000 0.454 68 Y N 2.271 122.807 120.300 0.394 0.000 2.677 68 Y HA 0.898 5.448 4.550 0.000 0.000 0.334 68 Y C -0.613 175.331 175.900 0.074 0.000 1.196 68 Y CA -1.121 57.150 58.100 0.284 0.000 1.059 68 Y CB 1.165 39.662 38.460 0.062 0.000 1.315 68 Y HN 0.775 nan 8.280 nan 0.000 0.455 69 A N 0.835 123.564 122.820 -0.152 0.000 2.485 69 A HA 0.913 5.233 4.320 0.001 0.000 0.292 69 A C -1.882 175.648 177.584 -0.090 0.000 1.147 69 A CA -0.916 50.820 52.037 -0.501 0.000 0.750 69 A CB 1.785 19.899 19.000 -1.477 0.000 1.331 69 A HN 0.986 nan 8.150 nan 0.000 0.419 70 V N 1.155 121.041 119.914 -0.048 0.000 2.577 70 V HA 0.630 4.750 4.120 0.001 0.000 0.303 70 V C 0.332 176.413 176.094 -0.022 0.000 1.042 70 V CA -0.067 62.207 62.300 -0.042 0.000 0.872 70 V CB 1.568 33.338 31.823 -0.088 0.000 0.998 70 V HN 1.232 nan 8.190 nan 0.000 0.423 71 T N -0.964 113.563 114.554 -0.045 0.000 2.922 71 T HA 0.296 4.646 4.350 0.001 0.000 0.281 71 T C 0.771 175.456 174.700 -0.024 0.000 1.005 71 T CA -0.350 61.737 62.100 -0.022 0.000 0.982 71 T CB 1.568 70.422 68.868 -0.024 0.000 1.158 71 T HN 0.625 nan 8.240 nan 0.000 0.566 72 D N -0.783 119.610 120.400 -0.012 0.000 2.378 72 D HA -0.105 4.535 4.640 0.001 0.000 0.222 72 D C 0.816 177.098 176.300 -0.030 0.000 0.980 72 D CA 1.062 55.053 54.000 -0.015 0.000 0.907 72 D CB 0.099 40.896 40.800 -0.005 0.000 0.899 72 D HN 0.731 nan 8.370 nan 0.000 0.527 73 D N -1.220 119.159 120.400 -0.036 0.000 2.461 73 D HA -0.002 4.638 4.640 0.001 0.000 0.266 73 D C 0.059 176.325 176.300 -0.057 0.000 1.085 73 D CA 0.235 54.210 54.000 -0.041 0.000 0.887 73 D CB 0.766 41.549 40.800 -0.027 0.000 1.309 73 D HN 0.089 nan 8.370 nan 0.000 0.498 74 S N -0.810 114.851 115.700 -0.066 0.000 2.776 74 S HA 0.540 5.010 4.470 0.001 0.000 0.292 74 S C -1.533 172.999 174.600 -0.114 0.000 1.187 74 S CA -0.973 57.175 58.200 -0.086 0.000 0.834 74 S CB 1.344 64.504 63.200 -0.066 0.000 1.199 74 S HN 0.091 nan 8.310 nan 0.000 0.514 75 L N 1.403 122.538 121.223 -0.146 0.000 2.280 75 L HA 0.578 4.918 4.340 0.001 0.000 0.287 75 L C -1.314 175.456 176.870 -0.166 0.000 1.023 75 L CA -0.876 53.855 54.840 -0.182 0.000 0.819 75 L CB 0.499 42.395 42.059 -0.272 0.000 1.212 75 L HN 0.703 nan 8.230 nan 0.000 0.420 76 L N 6.768 127.940 121.223 -0.086 0.000 2.261 76 L HA 0.417 4.758 4.340 0.001 0.000 0.289 76 L C -0.229 176.673 176.870 0.054 0.000 1.059 76 L CA -0.285 54.543 54.840 -0.021 0.000 0.816 76 L CB 0.683 42.771 42.059 0.048 0.000 1.191 76 L HN 0.517 nan 8.230 nan 0.000 0.431 77 I N 2.994 123.510 120.570 -0.090 0.000 2.301 77 I HA 0.168 4.338 4.170 0.001 0.000 0.292 77 I C 1.140 177.347 176.117 0.150 0.000 1.046 77 I CA 0.031 61.300 61.300 -0.052 0.000 1.282 77 I CB 1.656 39.343 38.000 -0.521 0.000 1.409 77 I HN 0.753 nan 8.210 nan 0.000 0.484 78 A N 5.475 128.455 122.820 0.266 0.000 2.030 78 A HA 0.623 4.943 4.320 0.001 0.000 0.215 78 A C 0.958 178.649 177.584 0.178 0.000 1.164 78 A CA 0.873 53.028 52.037 0.197 0.000 0.697 78 A CB 0.164 19.217 19.000 0.088 0.000 0.827 78 A HN 0.783 nan 8.150 nan 0.000 0.457 79 A N -2.722 120.236 122.820 0.230 0.000 2.583 79 A HA 0.464 4.784 4.320 0.001 0.000 0.292 79 A C -0.246 177.534 177.584 0.327 0.000 1.045 79 A CA 0.170 52.368 52.037 0.268 0.000 0.672 79 A CB -0.098 19.029 19.000 0.213 0.000 1.283 79 A HN 1.324 nan 8.150 nan 0.000 0.419 80 C N -0.391 119.150 119.300 0.402 0.000 3.613 80 C HA 0.805 5.265 4.460 0.001 0.000 0.277 80 C C -0.108 175.227 174.990 0.575 0.000 2.235 80 C CA -0.169 59.123 59.018 0.458 0.000 1.657 80 C CB -1.157 26.903 27.740 0.533 0.000 3.412 80 C HN 1.024 nan 8.230 nan 0.000 0.432 81 R N -0.160 120.643 120.500 0.505 0.000 2.594 81 R HA 0.478 4.818 4.340 0.001 0.000 0.265 81 R C -2.305 174.270 176.300 0.458 0.000 1.070 81 R CA -0.277 56.111 56.100 0.481 0.000 0.909 81 R CB 1.683 32.064 30.300 0.136 0.000 1.243 81 R HN 0.380 nan 8.270 nan 0.000 0.455 82 Y N 3.393 123.997 120.300 0.505 0.000 2.330 82 Y HA 0.404 4.954 4.550 0.001 0.000 0.336 82 Y C -0.662 175.162 175.900 -0.127 0.000 1.036 82 Y CA -0.119 58.072 58.100 0.152 0.000 1.125 82 Y CB 0.956 39.417 38.460 0.002 0.000 1.194 82 Y HN 0.491 nan 8.280 nan 0.000 0.469 83 H N 5.646 124.403 119.070 -0.521 0.000 2.492 83 H HA 0.274 4.830 4.556 0.000 0.000 0.345 83 H C -1.197 173.804 175.328 -0.546 0.000 1.136 83 H CA -0.509 55.319 56.048 -0.366 0.000 1.202 83 H CB 1.601 31.211 29.762 -0.253 0.000 1.524 83 H HN 0.679 nan 8.280 nan 0.000 0.506 84 Y N 0.000 120.339 120.300 0.066 0.000 2.660 84 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 84 Y CA 0.000 58.136 58.100 0.059 0.000 1.940 84 Y CB 0.000 38.512 38.460 0.086 0.000 1.050 84 Y HN 0.000 nan 8.280 nan 0.000 0.758