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 2ek6_1_B DATA FIRST_RESID 13 DATA SEQUENCE PTVIKVQNMP FTVSIDEILD FFYGYQVIPG SVCLKYNEKG MPTGEAMVAF DATA SEQUENCE ESRDEATAAV IDLNDRPIGS RKVKLSGP 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 13 P HA 0.000 nan 4.420 nan 0.000 0.000 13 P C 0.000 177.317 177.300 0.029 0.000 0.000 13 P CA 0.000 63.111 63.100 0.019 0.000 0.000 13 P CB 0.000 31.710 31.700 0.016 0.000 0.000 14 T N 0.661 115.244 114.554 0.048 0.000 3.005 14 T HA 0.589 4.938 4.350 -0.002 0.000 0.323 14 T C 0.114 174.869 174.700 0.092 0.000 1.131 14 T CA -0.419 61.717 62.100 0.060 0.000 0.977 14 T CB 0.117 69.023 68.868 0.064 0.000 1.055 14 T HN -0.102 nan 8.240 nan 0.000 0.562 15 V N 5.183 125.134 119.914 0.062 0.000 2.713 15 V HA 0.693 4.812 4.120 -0.002 0.000 0.307 15 V C 0.471 176.604 176.094 0.064 0.000 1.052 15 V CA -1.138 61.201 62.300 0.066 0.000 0.967 15 V CB 1.382 33.224 31.823 0.033 0.000 1.019 15 V HN 0.951 nan 8.190 nan 0.000 0.459 16 I N -0.022 120.595 120.570 0.078 0.000 2.969 16 I HA 0.699 4.868 4.170 -0.002 0.000 0.307 16 I C -0.802 175.359 176.117 0.073 0.000 1.149 16 I CA -1.097 60.246 61.300 0.073 0.000 1.008 16 I CB 2.238 40.292 38.000 0.091 0.000 1.232 16 I HN 0.546 nan 8.210 nan 0.000 0.435 17 K N 2.924 123.362 120.400 0.064 0.000 2.110 17 K HA 0.734 5.053 4.320 -0.002 0.000 0.263 17 K C -1.501 175.145 176.600 0.076 0.000 0.975 17 K CA -0.568 55.751 56.287 0.054 0.000 0.895 17 K CB 1.934 34.452 32.500 0.030 0.000 1.060 17 K HN 0.600 nan 8.250 nan 0.000 0.448 18 V N 3.727 123.678 119.914 0.062 0.000 2.604 18 V HA 0.385 4.504 4.120 -0.002 0.000 0.305 18 V C -0.935 175.155 176.094 -0.006 0.000 1.043 18 V CA -0.777 61.554 62.300 0.052 0.000 0.888 18 V CB 1.665 33.535 31.823 0.078 0.000 0.995 18 V HN 0.878 nan 8.190 nan 0.000 0.429 19 Q N 2.274 122.062 119.800 -0.020 0.000 2.495 19 Q HA 0.591 4.930 4.340 -0.002 0.000 0.287 19 Q C -0.236 175.743 176.000 -0.034 0.000 1.078 19 Q CA -0.957 54.831 55.803 -0.026 0.000 0.793 19 Q CB 1.563 30.297 28.738 -0.005 0.000 1.459 19 Q HN 0.636 nan 8.270 nan 0.000 0.422 20 N N -0.627 118.069 118.700 -0.007 0.000 2.882 20 N HA -0.137 4.602 4.740 -0.002 0.000 0.249 20 N C -1.349 174.150 175.510 -0.019 0.000 1.079 20 N CA 0.895 53.947 53.050 0.004 0.000 0.800 20 N CB -0.925 37.555 38.487 -0.012 0.000 1.124 20 N HN 0.555 nan 8.380 nan 0.000 0.557 21 M N 0.765 120.348 119.600 -0.029 0.000 2.288 21 M HA 0.355 4.834 4.480 -0.002 0.000 0.334 21 M C -1.777 174.555 176.300 0.053 0.000 1.150 21 M CA -1.446 53.823 55.300 -0.052 0.000 1.118 21 M CB 0.521 33.062 32.600 -0.097 0.000 1.501 21 M HN -0.117 nan 8.290 nan 0.000 0.462 22 P HA -0.050 nan 4.420 nan 0.000 0.269 22 P C 0.058 177.496 177.300 0.229 0.000 1.217 22 P CA 0.049 63.214 63.100 0.108 0.000 0.783 22 P CB 0.410 32.133 31.700 0.039 0.000 0.898 23 F N -0.186 119.732 119.950 -0.054 0.000 2.333 23 F HA -0.067 4.459 4.527 -0.001 0.000 0.300 23 F C 1.740 177.509 175.800 -0.052 0.000 1.083 23 F CA 1.276 59.241 58.000 -0.058 0.000 1.395 23 F CB -1.129 37.843 39.000 -0.046 0.000 1.056 23 F HN 0.245 nan 8.300 nan 0.000 0.529 24 T N -1.136 113.502 114.554 0.140 0.000 2.821 24 T HA 0.610 4.959 4.350 -0.002 0.000 0.307 24 T C -0.749 173.970 174.700 0.032 0.000 1.034 24 T CA -0.612 61.526 62.100 0.063 0.000 0.953 24 T CB 1.127 70.029 68.868 0.058 0.000 0.968 24 T HN -0.091 nan 8.240 nan 0.000 0.462 25 V N 3.156 123.075 119.914 0.008 0.000 3.049 25 V HA 0.859 4.978 4.120 -0.002 0.000 0.309 25 V C -0.487 175.609 176.094 0.002 0.000 1.148 25 V CA -0.409 61.890 62.300 -0.003 0.000 0.990 25 V CB 2.542 34.349 31.823 -0.026 0.000 1.039 25 V HN 1.281 nan 8.190 nan 0.000 0.430 26 S N 5.623 121.330 115.700 0.011 0.000 2.638 26 S HA 0.554 5.023 4.470 -0.002 0.000 0.298 26 S C 0.842 175.460 174.600 0.029 0.000 1.111 26 S CA -0.844 57.369 58.200 0.021 0.000 1.027 26 S CB 1.536 64.751 63.200 0.025 0.000 1.064 26 S HN 0.622 nan 8.310 nan 0.000 0.525 27 I N 1.210 121.802 120.570 0.036 0.000 2.252 27 I HA -0.094 4.075 4.170 -0.002 0.000 0.245 27 I C 2.226 178.384 176.117 0.068 0.000 1.102 27 I CA 1.434 62.765 61.300 0.051 0.000 1.385 27 I CB -1.689 36.337 38.000 0.044 0.000 1.064 27 I HN 0.855 nan 8.210 nan 0.000 0.414 28 D N 0.970 121.404 120.400 0.056 0.000 2.158 28 D HA -0.225 4.414 4.640 -0.002 0.000 0.197 28 D C 2.100 178.445 176.300 0.075 0.000 0.995 28 D CA 1.416 55.453 54.000 0.063 0.000 0.846 28 D CB 0.184 41.012 40.800 0.046 0.000 0.941 28 D HN 0.390 nan 8.370 nan 0.000 0.456 29 E N -0.488 119.750 120.200 0.062 0.000 2.072 29 E HA -0.095 4.254 4.350 -0.002 0.000 0.190 29 E C 2.329 178.986 176.600 0.094 0.000 0.982 29 E CA 0.557 56.995 56.400 0.064 0.000 0.803 29 E CB 0.038 29.758 29.700 0.033 0.000 0.755 29 E HN 0.430 nan 8.360 nan 0.000 0.453 30 I N 0.729 121.356 120.570 0.095 0.000 2.179 30 I HA -0.264 3.905 4.170 -0.002 0.000 0.242 30 I C 2.039 178.329 176.117 0.288 0.000 1.088 30 I CA 0.734 62.121 61.300 0.145 0.000 1.357 30 I CB -0.138 37.950 38.000 0.146 0.000 1.051 30 I HN 0.108 nan 8.210 nan 0.000 0.409 31 L N 0.365 121.737 121.223 0.247 0.000 2.131 31 L HA -0.240 4.099 4.340 -0.002 0.000 0.210 31 L C 2.008 179.058 176.870 0.300 0.000 1.092 31 L CA 1.729 56.737 54.840 0.281 0.000 0.759 31 L CB -0.939 41.229 42.059 0.182 0.000 0.903 31 L HN 0.217 nan 8.230 nan 0.000 0.435 32 D N -1.242 119.297 120.400 0.231 0.000 2.117 32 D HA -0.227 4.412 4.640 -0.002 0.000 0.197 32 D C 2.096 178.530 176.300 0.223 0.000 0.987 32 D CA 1.009 55.130 54.000 0.201 0.000 0.829 32 D CB -0.158 40.716 40.800 0.122 0.000 0.961 32 D HN 0.269 nan 8.370 nan 0.000 0.460 33 F N 0.307 120.267 119.950 0.017 0.000 2.126 33 F HA -0.165 4.360 4.527 -0.002 0.000 0.299 33 F C 1.510 177.207 175.800 -0.173 0.000 1.096 33 F CA 1.130 59.041 58.000 -0.148 0.000 1.255 33 F CB -0.168 38.624 39.000 -0.345 0.000 0.997 33 F HN -0.166 nan 8.300 nan 0.000 0.479 34 F N -0.853 119.224 119.950 0.211 0.000 2.664 34 F HA 0.128 4.654 4.527 -0.001 0.000 0.301 34 F C 0.159 176.125 175.800 0.276 0.000 1.126 34 F CA -0.699 57.390 58.000 0.148 0.000 1.373 34 F CB -1.509 37.603 39.000 0.188 0.000 1.042 34 F HN -0.155 nan 8.300 nan 0.000 0.535 35 Y N 0.921 121.394 120.300 0.289 0.000 2.702 35 Y HA 0.304 4.853 4.550 -0.002 0.000 0.336 35 Y C 1.374 177.454 175.900 0.300 0.000 1.235 35 Y CA 0.830 59.072 58.100 0.237 0.000 1.492 35 Y CB 0.536 39.071 38.460 0.125 0.000 1.308 35 Y HN 0.349 nan 8.280 nan 0.000 0.589 36 G N 2.960 111.369 108.800 -0.652 0.000 2.176 36 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.253 36 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.253 36 G C -0.749 173.851 174.900 -0.500 0.000 0.979 36 G CA 0.169 44.950 45.100 -0.532 0.000 0.641 36 G HN 0.672 nan 8.290 nan 0.000 0.530 37 Y N -0.650 119.634 120.300 -0.027 0.000 2.545 37 Y HA 0.603 5.152 4.550 -0.002 0.000 0.348 37 Y C 0.633 176.594 175.900 0.102 0.000 1.002 37 Y CA -1.055 57.130 58.100 0.142 0.000 1.039 37 Y CB 1.322 40.018 38.460 0.394 0.000 1.271 37 Y HN 0.054 nan 8.280 nan 0.000 0.467 38 Q N 1.567 121.545 119.800 0.297 0.000 3.181 38 Q HA 0.251 4.590 4.340 -0.002 0.000 0.293 38 Q C -0.803 175.133 176.000 -0.107 0.000 1.406 38 Q CA -0.325 55.539 55.803 0.103 0.000 1.026 38 Q CB 0.140 28.938 28.738 0.100 0.000 1.630 38 Q HN 0.341 nan 8.270 nan 0.000 0.553 39 V N 2.934 122.619 119.914 -0.381 0.000 2.446 39 V HA 0.025 4.144 4.120 -0.002 0.000 0.276 39 V C 0.682 176.511 176.094 -0.440 0.000 1.030 39 V CA -0.036 61.741 62.300 -0.872 0.000 1.033 39 V CB 0.166 31.561 31.823 -0.713 0.000 0.993 39 V HN 0.579 nan 8.190 nan 0.000 0.477 40 I N 9.230 129.558 120.570 -0.402 0.000 2.752 40 I HA 0.063 4.232 4.170 -0.002 0.000 0.286 40 I C -1.560 174.456 176.117 -0.170 0.000 1.180 40 I CA -1.083 60.094 61.300 -0.205 0.000 1.404 40 I CB 0.387 38.299 38.000 -0.147 0.000 1.389 40 I HN 0.448 nan 8.210 nan 0.000 0.549 41 P HA -0.017 nan 4.420 nan 0.000 0.264 41 P C 0.817 178.082 177.300 -0.058 0.000 1.193 41 P CA 0.561 63.617 63.100 -0.072 0.000 0.763 41 P CB 0.851 32.525 31.700 -0.044 0.000 0.810 42 G N 2.950 111.723 108.800 -0.046 0.000 2.179 42 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.260 42 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.260 42 G C 1.074 175.950 174.900 -0.039 0.000 0.977 42 G CA 0.554 45.635 45.100 -0.032 0.000 0.641 42 G HN 0.671 nan 8.290 nan 0.000 0.533 43 S N -0.732 114.927 115.700 -0.068 0.000 2.522 43 S HA 0.323 4.792 4.470 -0.002 0.000 0.227 43 S C 1.071 175.633 174.600 -0.064 0.000 0.986 43 S CA 0.802 58.957 58.200 -0.075 0.000 0.929 43 S CB 0.234 63.362 63.200 -0.121 0.000 0.769 43 S HN 0.969 nan 8.310 nan 0.000 0.529 44 V N 2.266 122.147 119.914 -0.055 0.000 2.390 44 V HA 0.141 4.260 4.120 -0.002 0.000 0.260 44 V C 0.494 176.589 176.094 0.001 0.000 1.043 44 V CA -0.611 61.674 62.300 -0.025 0.000 1.047 44 V CB -0.862 30.962 31.823 0.001 0.000 1.066 44 V HN 0.568 nan 8.190 nan 0.000 0.481 45 C N 7.895 127.197 119.300 0.003 0.000 2.256 45 C HA 0.460 4.919 4.460 -0.002 0.000 0.333 45 C C 0.384 175.384 174.990 0.017 0.000 1.183 45 C CA -0.879 58.151 59.018 0.021 0.000 1.692 45 C CB -1.138 26.614 27.740 0.019 0.000 2.274 45 C HN 0.772 nan 8.230 nan 0.000 0.509 46 L N 6.427 127.670 121.223 0.033 0.000 2.331 46 L HA 0.374 4.713 4.340 -0.002 0.000 0.278 46 L C 0.401 177.211 176.870 -0.100 0.000 1.106 46 L CA 0.049 54.849 54.840 -0.067 0.000 0.824 46 L CB 0.324 42.317 42.059 -0.110 0.000 1.142 46 L HN 0.563 nan 8.230 nan 0.000 0.443 47 K N 2.944 123.200 120.400 -0.239 0.000 2.144 47 K HA 0.539 4.858 4.320 -0.002 0.000 0.270 47 K C -1.384 174.919 176.600 -0.495 0.000 1.005 47 K CA -0.532 55.642 56.287 -0.189 0.000 0.932 47 K CB 1.212 33.641 32.500 -0.118 0.000 1.021 47 K HN 0.259 nan 8.250 nan 0.000 0.462 48 Y N 0.433 120.691 120.300 -0.069 0.000 2.545 48 Y HA 0.167 4.717 4.550 -0.001 0.000 0.348 48 Y C 0.203 176.071 175.900 -0.052 0.000 1.002 48 Y CA -1.358 56.699 58.100 -0.071 0.000 1.039 48 Y CB 1.282 39.710 38.460 -0.052 0.000 1.271 48 Y HN 0.687 nan 8.280 nan 0.000 0.467 49 N N 0.058 118.807 118.700 0.081 0.000 2.418 49 N HA 0.095 4.834 4.740 -0.002 0.000 0.283 49 N C 0.603 176.152 175.510 0.066 0.000 1.267 49 N CA -0.553 52.527 53.050 0.050 0.000 0.975 49 N CB 0.306 38.807 38.487 0.024 0.000 1.167 49 N HN 0.662 nan 8.380 nan 0.000 0.581 50 E N -0.561 119.664 120.200 0.041 0.000 2.515 50 E HA -0.142 4.207 4.350 -0.002 0.000 0.201 50 E C 0.259 176.878 176.600 0.032 0.000 1.071 50 E CA 0.983 57.403 56.400 0.032 0.000 0.880 50 E CB -0.295 29.418 29.700 0.022 0.000 0.828 50 E HN 0.617 nan 8.360 nan 0.000 0.540 51 K N -0.059 120.366 120.400 0.042 0.000 2.379 51 K HA 0.121 4.440 4.320 -0.002 0.000 0.194 51 K C 0.868 177.499 176.600 0.051 0.000 1.031 51 K CA 0.489 56.801 56.287 0.040 0.000 1.037 51 K CB 0.452 32.978 32.500 0.042 0.000 0.824 51 K HN 0.297 nan 8.250 nan 0.000 0.516 52 G N 1.466 110.312 108.800 0.077 0.000 2.136 52 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.242 52 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.242 52 G C 0.052 175.077 174.900 0.209 0.000 0.989 52 G CA -0.029 45.130 45.100 0.100 0.000 0.682 52 G HN 0.015 nan 8.290 nan 0.000 0.522 53 M N 0.909 120.609 119.600 0.167 0.000 2.478 53 M HA 0.420 4.899 4.480 -0.002 0.000 0.327 53 M C -2.111 174.174 176.300 -0.025 0.000 1.187 53 M CA -3.041 52.329 55.300 0.118 0.000 1.022 53 M CB 0.713 33.357 32.600 0.073 0.000 1.629 53 M HN -0.010 nan 8.290 nan 0.000 0.461 54 P HA 0.057 nan 4.420 nan 0.000 0.263 54 P C -0.026 176.822 177.300 -0.754 0.000 1.195 54 P CA 0.340 63.136 63.100 -0.507 0.000 0.762 54 P CB 0.387 31.870 31.700 -0.362 0.000 0.799 55 T N 1.542 115.650 114.554 -0.744 0.000 3.037 55 T HA 0.208 4.557 4.350 -0.002 0.000 0.251 55 T C 1.373 175.583 174.700 -0.815 0.000 1.079 55 T CA 0.763 62.452 62.100 -0.685 0.000 1.067 55 T CB -0.312 68.356 68.868 -0.333 0.000 0.948 55 T HN 0.706 nan 8.240 nan 0.000 0.496 56 G N 1.817 110.147 108.800 -0.783 0.000 2.141 56 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.242 56 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.242 56 G C -0.231 174.552 174.900 -0.196 0.000 0.982 56 G CA -0.119 44.752 45.100 -0.381 0.000 0.662 56 G HN 0.521 nan 8.290 nan 0.000 0.527 57 E N -0.532 119.528 120.200 -0.234 0.000 2.277 57 E HA 0.812 5.161 4.350 -0.002 0.000 0.266 57 E C 0.091 176.612 176.600 -0.131 0.000 0.901 57 E CA -0.215 56.101 56.400 -0.141 0.000 0.782 57 E CB 2.144 31.777 29.700 -0.112 0.000 1.228 57 E HN 0.927 nan 8.360 nan 0.000 0.424 58 A N 1.867 124.649 122.820 -0.064 0.000 2.588 58 A HA 0.775 5.094 4.320 -0.002 0.000 0.290 58 A C -1.590 175.998 177.584 0.007 0.000 1.136 58 A CA -0.760 51.256 52.037 -0.034 0.000 0.681 58 A CB 1.511 20.501 19.000 -0.017 0.000 1.282 58 A HN 0.425 nan 8.150 nan 0.000 0.421 59 M N 0.669 120.276 119.600 0.012 0.000 2.530 59 M HA 0.678 5.157 4.480 -0.002 0.000 0.307 59 M C -1.208 175.093 176.300 0.001 0.000 1.161 59 M CA -0.684 54.627 55.300 0.019 0.000 0.903 59 M CB 1.352 33.958 32.600 0.012 0.000 1.711 59 M HN 0.490 nan 8.290 nan 0.000 0.451 60 V N 0.995 120.902 119.914 -0.011 0.000 2.851 60 V HA 0.855 4.974 4.120 -0.002 0.000 0.307 60 V C -0.656 175.383 176.094 -0.090 0.000 1.129 60 V CA -1.022 61.209 62.300 -0.114 0.000 0.932 60 V CB 1.980 33.651 31.823 -0.253 0.000 1.024 60 V HN 1.009 nan 8.190 nan 0.000 0.426 61 A N 3.490 126.202 122.820 -0.181 0.000 2.337 61 A HA 1.003 5.322 4.320 -0.002 0.000 0.331 61 A C -1.361 176.070 177.584 -0.254 0.000 1.137 61 A CA -0.331 51.657 52.037 -0.083 0.000 0.807 61 A CB 1.082 20.049 19.000 -0.054 0.000 1.250 61 A HN 0.599 nan 8.150 nan 0.000 0.468 62 F N -0.562 119.337 119.950 -0.084 0.000 2.611 62 F HA 0.399 4.926 4.527 -0.002 0.000 0.324 62 F C 1.299 177.076 175.800 -0.038 0.000 1.061 62 F CA -0.535 57.426 58.000 -0.065 0.000 0.954 62 F CB 1.953 40.919 39.000 -0.058 0.000 1.301 62 F HN 0.801 nan 8.300 nan 0.000 0.482 63 E N 0.116 120.410 120.200 0.157 0.000 2.106 63 E HA -0.044 4.305 4.350 -0.002 0.000 0.192 63 E C 0.210 176.858 176.600 0.080 0.000 0.984 63 E CA 1.167 57.617 56.400 0.083 0.000 0.806 63 E CB 0.112 29.844 29.700 0.054 0.000 0.750 63 E HN 0.504 nan 8.360 nan 0.000 0.458 64 S N -0.791 114.968 115.700 0.099 0.000 2.638 64 S HA 0.454 4.923 4.470 -0.002 0.000 0.302 64 S C 0.379 175.000 174.600 0.035 0.000 1.096 64 S CA -0.955 57.277 58.200 0.053 0.000 0.953 64 S CB 2.653 65.875 63.200 0.036 0.000 1.107 64 S HN -0.082 nan 8.310 nan 0.000 0.503 65 R N 0.672 121.178 120.500 0.010 0.000 2.075 65 R HA -0.038 4.301 4.340 -0.002 0.000 0.232 65 R C 1.031 177.305 176.300 -0.043 0.000 1.126 65 R CA 2.189 58.281 56.100 -0.014 0.000 0.963 65 R CB -0.934 29.360 30.300 -0.009 0.000 0.858 65 R HN 0.854 nan 8.270 nan 0.000 0.435 66 D N -0.067 120.317 120.400 -0.027 0.000 2.133 66 D HA -0.197 4.442 4.640 -0.002 0.000 0.195 66 D C 1.450 177.714 176.300 -0.060 0.000 0.997 66 D CA 1.750 55.730 54.000 -0.032 0.000 0.840 66 D CB -0.071 40.722 40.800 -0.011 0.000 0.947 66 D HN 0.437 nan 8.370 nan 0.000 0.452 67 E N -0.192 119.968 120.200 -0.067 0.000 2.285 67 E HA 0.062 4.411 4.350 -0.002 0.000 0.194 67 E C 1.971 178.230 176.600 -0.569 0.000 0.997 67 E CA 0.622 56.945 56.400 -0.128 0.000 0.845 67 E CB 0.053 29.796 29.700 0.073 0.000 0.782 67 E HN 0.287 nan 8.360 nan 0.000 0.491 68 A N 0.540 123.028 122.820 -0.553 0.000 2.021 68 A HA -0.055 4.264 4.320 -0.002 0.000 0.216 68 A C 2.192 179.546 177.584 -0.384 0.000 1.163 68 A CA 1.064 52.668 52.037 -0.721 0.000 0.676 68 A CB -0.250 18.579 19.000 -0.286 0.000 0.818 68 A HN 0.100 nan 8.150 nan 0.000 0.453 69 T N -0.058 114.363 114.554 -0.221 0.000 2.937 69 T HA 0.143 4.492 4.350 -0.002 0.000 0.260 69 T C 2.173 176.811 174.700 -0.104 0.000 1.051 69 T CA 1.071 63.098 62.100 -0.122 0.000 1.141 69 T CB -0.199 68.628 68.868 -0.069 0.000 0.879 69 T HN 0.509 nan 8.240 nan 0.000 0.459 70 A N 1.208 123.968 122.820 -0.100 0.000 2.015 70 A HA 0.325 4.644 4.320 -0.002 0.000 0.219 70 A C 2.488 180.076 177.584 0.007 0.000 1.163 70 A CA 1.514 53.556 52.037 0.008 0.000 0.646 70 A CB -0.726 18.327 19.000 0.088 0.000 0.806 70 A HN 0.482 nan 8.150 nan 0.000 0.448 71 A N -0.673 122.011 122.820 -0.228 0.000 1.878 71 A HA 0.132 4.451 4.320 -0.002 0.000 0.213 71 A C 2.139 179.614 177.584 -0.182 0.000 1.192 71 A CA 1.325 53.103 52.037 -0.431 0.000 0.619 71 A CB -0.823 17.841 19.000 -0.559 0.000 0.837 71 A HN 0.308 nan 8.150 nan 0.000 0.446 72 V N 0.701 120.544 119.914 -0.119 0.000 2.332 72 V HA -0.294 3.825 4.120 -0.002 0.000 0.248 72 V C 2.382 178.468 176.094 -0.015 0.000 1.055 72 V CA 2.226 64.512 62.300 -0.024 0.000 1.038 72 V CB -0.715 31.090 31.823 -0.030 0.000 0.651 72 V HN 0.577 nan 8.190 nan 0.000 0.450 73 I N -0.373 120.180 120.570 -0.028 0.000 2.333 73 I HA -0.105 4.064 4.170 -0.002 0.000 0.246 73 I C 2.111 178.226 176.117 -0.004 0.000 1.106 73 I CA 1.172 62.467 61.300 -0.008 0.000 1.411 73 I CB -0.479 37.519 38.000 -0.004 0.000 1.082 73 I HN 0.275 nan 8.210 nan 0.000 0.420 74 D N 1.373 121.769 120.400 -0.007 0.000 2.085 74 D HA -0.041 4.598 4.640 -0.002 0.000 0.199 74 D C 2.273 178.544 176.300 -0.049 0.000 0.981 74 D CA 1.311 55.314 54.000 0.005 0.000 0.834 74 D CB -0.305 40.549 40.800 0.090 0.000 0.992 74 D HN 0.239 nan 8.370 nan 0.000 0.457 75 L N 0.230 121.371 121.223 -0.135 0.000 2.478 75 L HA 0.041 4.380 4.340 -0.002 0.000 0.223 75 L C 0.733 177.598 176.870 -0.008 0.000 1.140 75 L CA -0.220 54.484 54.840 -0.226 0.000 0.842 75 L CB -0.831 40.895 42.059 -0.555 0.000 0.953 75 L HN -0.076 nan 8.230 nan 0.000 0.452 76 N N 1.175 119.894 118.700 0.031 0.000 2.357 76 N HA -0.126 4.613 4.740 -0.002 0.000 0.257 76 N C 0.055 175.611 175.510 0.077 0.000 1.250 76 N CA 0.740 53.836 53.050 0.077 0.000 0.862 76 N CB 0.193 38.707 38.487 0.045 0.000 1.066 76 N HN 0.117 nan 8.380 nan 0.000 0.468 77 D N -0.514 119.943 120.400 0.095 0.000 3.068 77 D HA -0.179 4.460 4.640 -0.002 0.000 0.218 77 D C -0.564 175.791 176.300 0.092 0.000 1.145 77 D CA 0.772 54.814 54.000 0.071 0.000 0.896 77 D CB -0.625 40.200 40.800 0.042 0.000 1.105 77 D HN 0.568 nan 8.370 nan 0.000 0.423 78 R N 0.214 120.823 120.500 0.180 0.000 2.596 78 R HA 0.576 4.915 4.340 -0.002 0.000 0.267 78 R C -2.269 174.176 176.300 0.242 0.000 1.026 78 R CA -1.519 54.707 56.100 0.211 0.000 1.087 78 R CB 1.047 31.470 30.300 0.204 0.000 1.132 78 R HN 0.013 nan 8.270 nan 0.000 0.531 79 P HA 0.290 nan 4.420 nan 0.000 0.278 79 P C -0.772 176.573 177.300 0.076 0.000 1.258 79 P CA -0.156 62.994 63.100 0.083 0.000 0.811 79 P CB 1.302 33.033 31.700 0.052 0.000 1.063 80 I N 0.487 121.019 120.570 -0.064 0.000 2.563 80 I HA 0.342 4.511 4.170 -0.002 0.000 0.285 80 I C 0.788 176.869 176.117 -0.062 0.000 1.123 80 I CA -0.049 61.184 61.300 -0.112 0.000 1.059 80 I CB 1.387 39.190 38.000 -0.329 0.000 1.229 80 I HN 0.748 nan 8.210 nan 0.000 0.442 81 G N 5.111 113.899 108.800 -0.020 0.000 2.536 81 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.280 81 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.280 81 G C 0.582 175.477 174.900 -0.009 0.000 1.152 81 G CA 0.590 45.683 45.100 -0.012 0.000 0.970 81 G HN 0.851 nan 8.290 nan 0.000 0.549 82 S N 0.161 115.853 115.700 -0.014 0.000 2.539 82 S HA 0.458 4.927 4.470 -0.002 0.000 0.221 82 S C 0.827 175.418 174.600 -0.015 0.000 0.987 82 S CA 0.495 58.688 58.200 -0.011 0.000 0.929 82 S CB 0.403 63.595 63.200 -0.014 0.000 0.832 82 S HN 0.783 nan 8.310 nan 0.000 0.492 83 R N 1.181 121.667 120.500 -0.024 0.000 2.604 83 R HA 0.501 4.840 4.340 -0.002 0.000 0.287 83 R C -1.100 175.181 176.300 -0.032 0.000 0.970 83 R CA -0.708 55.376 56.100 -0.027 0.000 0.946 83 R CB 1.085 31.366 30.300 -0.030 0.000 1.127 83 R HN 0.085 nan 8.270 nan 0.000 0.473 84 K N 1.768 122.158 120.400 -0.016 0.000 2.273 84 K HA 0.156 4.475 4.320 -0.002 0.000 0.287 84 K C -0.281 176.305 176.600 -0.022 0.000 1.089 84 K CA -0.297 55.989 56.287 -0.002 0.000 0.909 84 K CB 0.992 33.500 32.500 0.013 0.000 1.123 84 K HN 0.230 nan 8.250 nan 0.000 0.473 85 V N 3.609 123.485 119.914 -0.063 0.000 2.872 85 V HA -0.033 4.086 4.120 -0.002 0.000 0.307 85 V C 0.260 176.344 176.094 -0.017 0.000 1.072 85 V CA 0.132 62.360 62.300 -0.119 0.000 1.148 85 V CB 0.508 32.091 31.823 -0.401 0.000 0.954 85 V HN 0.655 nan 8.190 nan 0.000 0.490 86 K N 4.537 124.928 120.400 -0.016 0.000 2.323 86 K HA 0.637 4.956 4.320 -0.002 0.000 0.259 86 K C -1.568 175.059 176.600 0.045 0.000 0.947 86 K CA -0.677 55.624 56.287 0.022 0.000 0.819 86 K CB 1.649 34.157 32.500 0.014 0.000 1.109 86 K HN 0.274 nan 8.250 nan 0.000 0.429 87 L N 1.957 123.224 121.223 0.073 0.000 2.317 87 L HA 0.457 4.796 4.340 -0.002 0.000 0.281 87 L C -0.243 176.664 176.870 0.062 0.000 1.024 87 L CA -0.163 54.736 54.840 0.098 0.000 0.810 87 L CB 1.800 43.944 42.059 0.141 0.000 1.240 87 L HN 0.728 nan 8.230 nan 0.000 0.427 88 S N 0.613 116.348 115.700 0.059 0.000 2.677 88 S HA 0.980 5.449 4.470 -0.002 0.000 0.283 88 S C -0.405 174.215 174.600 0.032 0.000 1.159 88 S CA -0.255 57.966 58.200 0.036 0.000 1.001 88 S CB 1.656 64.873 63.200 0.028 0.000 1.032 88 S HN 1.126 nan 8.310 nan 0.000 0.487 89 G N 2.178 110.988 108.800 0.016 0.000 2.324 89 G HA2 0.546 4.504 3.960 -0.002 0.000 0.293 89 G HA3 0.546 4.504 3.960 -0.002 0.000 0.293 89 G C -3.298 171.595 174.900 -0.011 0.000 1.297 89 G CA -0.648 44.456 45.100 0.007 0.000 0.853 89 G HN 0.702 nan 8.290 nan 0.000 0.535 90 P HA 0.000 nan 4.420 nan 0.000 0.216 90 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 90 P CB 0.000 31.694 31.700 -0.011 0.000 0.726