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 1s4y_1_D DATA FIRST_RESID 4 DATA SEQUENCE cDGKVNIccK KQFFVSFKDI GWNDWIIAPS GYHANYcEGE cPSHIAXXXX DATA SEQUENCE XXXXFHSTVI NHYRMRGXXX XXXXXXCcVP TKLRPMSMLY YDDGQNIIKK DATA SEQUENCE DIQNMIVEEc GcS 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 4 c HA 0.000 nan 4.570 nan 0.000 0.325 4 c C 0.000 174.077 174.090 -0.022 0.000 1.270 4 c CA 0.000 56.310 56.329 -0.031 0.000 1.963 4 c CB 0.000 42.486 42.510 -0.040 0.000 2.134 5 D N -0.583 119.806 120.400 -0.018 0.000 2.619 5 D HA 0.560 5.201 4.640 0.001 0.000 0.241 5 D C 0.687 176.980 176.300 -0.013 0.000 1.087 5 D CA 0.122 54.114 54.000 -0.014 0.000 0.851 5 D CB 1.787 42.579 40.800 -0.013 0.000 1.474 5 D HN 0.911 nan 8.370 nan 0.000 0.478 6 G N 1.427 110.221 108.800 -0.010 0.000 3.061 6 G HA2 0.292 4.253 3.960 0.001 0.000 0.208 6 G HA3 0.292 4.253 3.960 0.001 0.000 0.208 6 G C 0.851 175.745 174.900 -0.010 0.000 1.175 6 G CA 0.914 46.009 45.100 -0.009 0.000 0.812 6 G HN 0.611 nan 8.290 nan 0.000 0.523 7 K N -0.956 119.437 120.400 -0.012 0.000 2.567 7 K HA 0.582 4.903 4.320 0.001 0.000 0.199 7 K C 0.377 176.965 176.600 -0.018 0.000 1.412 7 K CA 0.416 56.695 56.287 -0.014 0.000 1.020 7 K CB 0.713 33.206 32.500 -0.013 0.000 1.487 7 K HN 0.131 nan 8.250 nan 0.000 0.531 8 V N 3.124 123.027 119.914 -0.019 0.000 2.547 8 V HA 0.268 4.389 4.120 0.001 0.000 0.299 8 V C -0.796 175.286 176.094 -0.020 0.000 1.040 8 V CA -1.064 61.221 62.300 -0.025 0.000 0.913 8 V CB 1.688 33.495 31.823 -0.027 0.000 0.992 8 V HN 0.532 nan 8.190 nan 0.000 0.449 9 N N 4.766 123.453 118.700 -0.022 0.000 3.127 9 N HA 0.107 4.848 4.740 0.001 0.000 0.317 9 N C 0.137 175.639 175.510 -0.013 0.000 1.242 9 N CA 0.043 53.084 53.050 -0.016 0.000 1.203 9 N CB -0.451 38.029 38.487 -0.013 0.000 1.462 9 N HN 0.792 nan 8.380 nan 0.000 0.546 10 I N -2.394 118.170 120.570 -0.011 0.000 2.813 10 I HA 0.063 4.233 4.170 0.001 0.000 0.287 10 I C 0.844 176.958 176.117 -0.006 0.000 1.196 10 I CA -0.793 60.506 61.300 -0.002 0.000 1.421 10 I CB 0.552 38.553 38.000 0.001 0.000 1.365 10 I HN 0.064 nan 8.210 nan 0.000 0.591 11 c N 8.094 126.696 118.600 0.003 0.000 2.592 11 c HA 0.441 5.012 4.570 0.001 0.000 0.408 11 c C 0.659 174.738 174.090 -0.017 0.000 1.436 11 c CA -0.151 56.176 56.329 -0.003 0.000 1.595 11 c CB -2.163 40.354 42.510 0.011 0.000 2.487 11 c HN 1.001 nan 8.230 nan 0.000 0.610 12 c N 5.053 123.629 118.600 -0.041 0.000 3.321 12 c HA 0.566 5.137 4.570 0.001 0.000 0.329 12 c C -0.786 173.246 174.090 -0.097 0.000 1.394 12 c CA -1.173 55.122 56.329 -0.056 0.000 1.291 12 c CB 1.101 43.577 42.510 -0.057 0.000 1.606 12 c HN 0.932 nan 8.230 nan 0.000 0.463 13 K N 1.415 121.761 120.400 -0.091 0.000 2.312 13 K HA 0.333 4.654 4.320 0.001 0.000 0.287 13 K C -0.427 176.061 176.600 -0.187 0.000 1.062 13 K CA 0.119 56.333 56.287 -0.120 0.000 0.934 13 K CB 0.426 32.890 32.500 -0.060 0.000 1.027 13 K HN 0.683 nan 8.250 nan 0.000 0.478 14 K N 3.362 123.543 120.400 -0.365 0.000 2.185 14 K HA 0.129 4.449 4.320 0.001 0.000 0.269 14 K C -0.400 176.081 176.600 -0.198 0.000 0.987 14 K CA -0.730 55.300 56.287 -0.429 0.000 0.865 14 K CB 1.579 33.519 32.500 -0.934 0.000 1.090 14 K HN 0.460 nan 8.250 nan 0.000 0.450 15 Q N 1.415 121.216 119.800 0.002 0.000 2.340 15 Q HA 0.347 4.688 4.340 0.001 0.000 0.249 15 Q C -1.488 174.737 176.000 0.375 0.000 0.957 15 Q CA 0.259 56.145 55.803 0.139 0.000 0.882 15 Q CB 0.478 29.257 28.738 0.068 0.000 1.235 15 Q HN 0.461 nan 8.270 nan 0.000 0.439 16 F N 3.169 123.233 119.950 0.190 0.000 2.881 16 F HA 0.285 4.813 4.527 0.002 0.000 0.348 16 F C -1.949 173.917 175.800 0.109 0.000 1.240 16 F CA -0.886 57.220 58.000 0.176 0.000 1.130 16 F CB 0.645 39.775 39.000 0.217 0.000 1.417 16 F HN 0.513 nan 8.300 nan 0.000 0.585 17 F N 6.757 126.448 119.950 -0.431 0.000 2.467 17 F HA 0.562 5.090 4.527 0.001 0.000 0.362 17 F C -0.636 174.655 175.800 -0.848 0.000 1.090 17 F CA -0.397 57.277 58.000 -0.543 0.000 1.202 17 F CB 0.777 39.533 39.000 -0.405 0.000 1.113 17 F HN 0.156 nan 8.300 nan 0.000 0.541 18 V N 5.841 124.874 119.914 -1.467 0.000 2.385 18 V HA 0.200 4.321 4.120 0.001 0.000 0.269 18 V C 0.088 175.257 176.094 -1.541 0.000 1.043 18 V CA -0.609 60.896 62.300 -1.325 0.000 0.906 18 V CB 0.878 31.979 31.823 -1.204 0.000 0.995 18 V HN 0.790 nan 8.190 nan 0.000 0.467 19 S N 4.207 119.358 115.700 -0.915 0.000 2.430 19 S HA 0.409 4.880 4.470 0.001 0.000 0.289 19 S C 0.783 175.151 174.600 -0.387 0.000 1.143 19 S CA -0.516 57.355 58.200 -0.547 0.000 1.067 19 S CB 0.160 63.246 63.200 -0.191 0.000 0.964 19 S HN 0.449 nan 8.310 nan 0.000 0.485 20 F N 4.546 124.396 119.950 -0.167 0.000 2.186 20 F HA 0.004 4.532 4.527 0.001 0.000 0.299 20 F C 2.418 178.187 175.800 -0.051 0.000 1.090 20 F CA 1.408 59.351 58.000 -0.096 0.000 1.307 20 F CB -0.400 38.574 39.000 -0.043 0.000 1.019 20 F HN 0.687 nan 8.300 nan 0.000 0.489 21 K N 0.781 121.251 120.400 0.117 0.000 2.209 21 K HA -0.154 4.167 4.320 0.001 0.000 0.204 21 K C 1.658 178.279 176.600 0.035 0.000 1.048 21 K CA 1.716 58.052 56.287 0.081 0.000 0.940 21 K CB -1.184 31.355 32.500 0.065 0.000 0.729 21 K HN 0.333 nan 8.250 nan 0.000 0.451 22 D N 3.052 123.440 120.400 -0.019 0.000 2.077 22 D HA -0.098 4.543 4.640 0.001 0.000 0.197 22 D C 2.073 178.342 176.300 -0.052 0.000 0.983 22 D CA 1.890 55.862 54.000 -0.046 0.000 0.841 22 D CB -0.733 40.011 40.800 -0.093 0.000 0.992 22 D HN 0.490 nan 8.370 nan 0.000 0.450 23 I N -3.274 117.219 120.570 -0.129 0.000 2.800 23 I HA 0.250 4.421 4.170 0.001 0.000 0.266 23 I C 2.108 178.189 176.117 -0.062 0.000 1.249 23 I CA 1.510 62.685 61.300 -0.209 0.000 1.458 23 I CB -0.406 37.250 38.000 -0.573 0.000 1.093 23 I HN 0.497 nan 8.210 nan 0.000 0.466 24 G N 0.165 109.021 108.800 0.094 0.000 2.176 24 G HA2 -0.234 3.726 3.960 0.001 0.000 0.232 24 G HA3 -0.234 3.726 3.960 0.001 0.000 0.232 24 G C 0.141 175.346 174.900 0.508 0.000 0.986 24 G CA 0.166 45.430 45.100 0.274 0.000 0.643 24 G HN 0.448 nan 8.290 nan 0.000 0.522 25 W N 2.132 123.515 121.300 0.139 0.000 3.139 25 W HA 0.195 4.856 4.660 0.001 0.000 0.260 25 W C 1.989 178.364 176.519 -0.240 0.000 1.312 25 W CA 0.364 57.712 57.345 0.005 0.000 1.606 25 W CB -0.575 28.849 29.460 -0.060 0.000 1.118 25 W HN 0.539 nan 8.180 nan 0.000 0.675 26 N N 1.561 120.353 118.700 0.152 0.000 2.348 26 N HA -0.217 4.523 4.740 0.001 0.000 0.185 26 N C 0.811 176.371 175.510 0.082 0.000 1.019 26 N CA 2.009 55.104 53.050 0.074 0.000 0.880 26 N CB -1.047 37.512 38.487 0.119 0.000 0.965 26 N HN 0.270 nan 8.380 nan 0.000 0.437 27 D N -0.104 120.381 120.400 0.143 0.000 2.183 27 D HA -0.152 4.489 4.640 0.001 0.000 0.203 27 D C 1.863 178.297 176.300 0.222 0.000 0.969 27 D CA 0.918 55.007 54.000 0.148 0.000 0.842 27 D CB -0.965 39.906 40.800 0.119 0.000 0.957 27 D HN 0.671 nan 8.370 nan 0.000 0.484 28 W N 0.880 122.237 121.300 0.094 0.000 2.872 28 W HA 0.352 5.013 4.660 0.001 0.000 0.266 28 W C -0.100 176.553 176.519 0.224 0.000 1.276 28 W CA -0.518 56.944 57.345 0.194 0.000 1.471 28 W CB -0.262 29.243 29.460 0.075 0.000 1.071 28 W HN -0.175 nan 8.180 nan 0.000 0.619 29 I N 2.078 122.434 120.570 -0.357 0.000 2.307 29 I HA 0.103 4.274 4.170 0.001 0.000 0.289 29 I C 1.066 177.076 176.117 -0.179 0.000 1.021 29 I CA -0.680 60.333 61.300 -0.479 0.000 1.224 29 I CB 1.533 38.871 38.000 -1.103 0.000 1.376 29 I HN -0.277 nan 8.210 nan 0.000 0.470 30 I N 5.259 125.781 120.570 -0.079 0.000 2.286 30 I HA 0.012 4.183 4.170 0.001 0.000 0.245 30 I C 1.057 177.162 176.117 -0.021 0.000 1.104 30 I CA 0.884 62.166 61.300 -0.030 0.000 1.397 30 I CB 0.008 37.963 38.000 -0.075 0.000 1.072 30 I HN 0.640 nan 8.210 nan 0.000 0.417 31 A N 0.278 123.073 122.820 -0.041 0.000 2.517 31 A HA 0.664 4.984 4.320 0.001 0.000 0.297 31 A C -2.730 174.865 177.584 0.017 0.000 1.050 31 A CA -1.095 50.950 52.037 0.012 0.000 0.694 31 A CB 0.802 19.808 19.000 0.011 0.000 1.277 31 A HN -0.168 nan 8.150 nan 0.000 0.400 32 P HA 0.268 nan 4.420 nan 0.000 0.279 32 P C 1.061 178.523 177.300 0.270 0.000 1.276 32 P CA 0.122 63.319 63.100 0.162 0.000 0.801 32 P CB 1.091 32.894 31.700 0.172 0.000 1.127 33 S N -0.915 114.915 115.700 0.217 0.000 2.402 33 S HA 0.153 4.624 4.470 0.001 0.000 0.229 33 S C 1.003 175.728 174.600 0.208 0.000 1.021 33 S CA 1.112 59.453 58.200 0.235 0.000 0.974 33 S CB -1.009 62.279 63.200 0.148 0.000 0.800 33 S HN 0.819 nan 8.310 nan 0.000 0.484 34 G N -0.567 108.267 108.800 0.057 0.000 2.490 34 G HA2 0.532 4.493 3.960 0.001 0.000 0.308 34 G HA3 0.532 4.493 3.960 0.001 0.000 0.308 34 G C -1.588 173.175 174.900 -0.229 0.000 1.286 34 G CA -0.325 44.503 45.100 -0.454 0.000 0.825 34 G HN 0.940 nan 8.290 nan 0.000 0.479 35 Y N -2.522 117.138 120.300 -1.066 0.000 2.814 35 Y HA 0.641 5.192 4.550 0.001 0.000 0.348 35 Y C -1.380 174.171 175.900 -0.583 0.000 1.245 35 Y CA -1.624 56.144 58.100 -0.553 0.000 1.086 35 Y CB 0.307 38.639 38.460 -0.213 0.000 1.373 35 Y HN 0.618 nan 8.280 nan 0.000 0.451 36 H N 1.330 120.423 119.070 0.038 0.000 2.914 36 H HA 0.682 5.239 4.556 0.001 0.000 0.264 36 H C -0.352 174.986 175.328 0.017 0.000 1.433 36 H CA 0.093 56.160 56.048 0.031 0.000 1.342 36 H CB 0.553 30.421 29.762 0.176 0.000 1.582 36 H HN 0.814 nan 8.280 nan 0.000 0.525 37 A N 4.135 126.825 122.820 -0.216 0.000 2.807 37 A HA 0.116 4.437 4.320 0.001 0.000 0.307 37 A C 0.312 178.034 177.584 0.231 0.000 1.532 37 A CA -0.871 51.219 52.037 0.089 0.000 1.215 37 A CB -0.378 18.605 19.000 -0.028 0.000 1.127 37 A HN 0.638 nan 8.150 nan 0.000 0.543 38 N N 0.936 119.790 118.700 0.256 0.000 2.267 38 N HA 0.371 5.112 4.740 0.001 0.000 0.269 38 N C -0.302 175.406 175.510 0.330 0.000 1.287 38 N CA 0.630 53.850 53.050 0.284 0.000 0.916 38 N CB -0.052 38.528 38.487 0.156 0.000 1.052 38 N HN 0.757 nan 8.380 nan 0.000 0.496 39 Y N -3.758 116.565 120.300 0.038 0.000 2.604 39 Y HA 0.462 5.013 4.550 0.001 0.000 0.331 39 Y C -1.587 174.312 175.900 -0.003 0.000 1.158 39 Y CA -1.415 56.677 58.100 -0.012 0.000 1.056 39 Y CB 0.352 38.752 38.460 -0.100 0.000 1.330 39 Y HN 0.301 nan 8.280 nan 0.000 0.457 40 c N 2.815 121.419 118.600 0.007 0.000 2.347 40 c HA 0.886 5.457 4.570 0.001 0.000 0.353 40 c C 0.352 174.430 174.090 -0.020 0.000 1.273 40 c CA 0.693 56.990 56.329 -0.053 0.000 1.861 40 c CB -0.395 42.122 42.510 0.012 0.000 2.420 40 c HN 0.985 nan 8.230 nan 0.000 0.542 41 E N 1.045 121.187 120.200 -0.096 0.000 2.393 41 E HA 0.865 5.216 4.350 0.001 0.000 0.273 41 E C -0.175 176.409 176.600 -0.027 0.000 0.918 41 E CA 0.046 56.436 56.400 -0.018 0.000 0.773 41 E CB 1.680 31.396 29.700 0.026 0.000 1.275 41 E HN 1.906 nan 8.360 nan 0.000 0.451 42 G N 0.006 108.807 108.800 0.001 0.000 2.359 42 G HA2 0.337 4.298 3.960 0.001 0.000 0.303 42 G HA3 0.337 4.298 3.960 0.001 0.000 0.303 42 G C -1.345 173.562 174.900 0.012 0.000 1.293 42 G CA -0.304 44.796 45.100 0.000 0.000 0.964 42 G HN 0.724 nan 8.290 nan 0.000 0.531 43 E N -1.029 119.180 120.200 0.014 0.000 2.183 43 E HA 0.597 4.947 4.350 0.001 0.000 0.271 43 E C -0.650 175.977 176.600 0.044 0.000 0.919 43 E CA -0.597 55.817 56.400 0.024 0.000 0.781 43 E CB 2.031 31.738 29.700 0.013 0.000 1.140 43 E HN 0.586 nan 8.360 nan 0.000 0.402 44 c N 2.840 121.472 118.600 0.053 0.000 2.562 44 c HA 0.576 5.147 4.570 0.001 0.000 0.332 44 c C -1.727 172.418 174.090 0.090 0.000 1.201 44 c CA -1.265 55.105 56.329 0.068 0.000 1.803 44 c CB 0.495 43.032 42.510 0.045 0.000 2.328 44 c HN 0.746 nan 8.230 nan 0.000 0.500 45 P HA 0.251 nan 4.420 nan 0.000 0.274 45 P C -0.768 176.614 177.300 0.137 0.000 1.260 45 P CA -0.116 63.019 63.100 0.059 0.000 0.793 45 P CB 0.354 32.034 31.700 -0.034 0.000 1.048 46 S N -0.510 115.240 115.700 0.084 0.000 2.489 46 S HA 0.166 4.637 4.470 0.001 0.000 0.277 46 S C 0.792 175.469 174.600 0.129 0.000 1.230 46 S CA -0.436 57.841 58.200 0.128 0.000 1.053 46 S CB -0.187 63.051 63.200 0.064 0.000 0.955 46 S HN 0.423 nan 8.310 nan 0.000 0.488 47 H N 1.508 120.581 119.070 0.005 0.000 2.750 47 H HA 0.275 4.832 4.556 0.002 0.000 0.263 47 H C 0.181 175.510 175.328 0.003 0.000 0.964 47 H CA -0.183 55.867 56.048 0.004 0.000 1.205 47 H CB 0.520 30.284 29.762 0.003 0.000 1.454 47 H HN 0.353 nan 8.280 nan 0.000 0.503 48 I N 1.152 121.800 120.570 0.130 0.000 2.783 48 I HA 0.492 4.663 4.170 0.001 0.000 0.312 48 I C 0.850 176.993 176.117 0.043 0.000 0.988 48 I CA -0.224 61.114 61.300 0.063 0.000 1.182 48 I CB 1.348 39.368 38.000 0.034 0.000 1.368 48 I HN 0.325 nan 8.210 nan 0.000 0.511 59 H N 1.127 120.312 119.070 0.192 0.000 2.362 59 H HA -0.183 4.374 4.556 0.002 0.000 0.294 59 H C 1.787 177.130 175.328 0.024 0.000 1.113 59 H CA 2.314 58.419 56.048 0.095 0.000 1.253 59 H CB -0.211 29.607 29.762 0.093 0.000 1.363 59 H HN 0.377 nan 8.280 nan 0.000 0.494 60 S N -0.776 115.020 115.700 0.160 0.000 2.432 60 S HA -0.341 4.130 4.470 0.001 0.000 0.266 60 S C 2.436 177.026 174.600 -0.017 0.000 1.076 60 S CA 3.033 61.274 58.200 0.067 0.000 1.320 60 S CB -1.274 61.963 63.200 0.062 0.000 1.222 60 S HN 0.856 nan 8.310 nan 0.000 0.439 61 T N 0.976 115.440 114.554 -0.149 0.000 2.951 61 T HA 0.136 4.487 4.350 0.001 0.000 0.268 61 T C 1.886 176.478 174.700 -0.180 0.000 1.073 61 T CA 1.484 63.447 62.100 -0.227 0.000 1.134 61 T CB -0.538 68.066 68.868 -0.439 0.000 0.884 61 T HN 0.226 nan 8.240 nan 0.000 0.479 62 V N 1.428 121.220 119.914 -0.203 0.000 2.323 62 V HA -0.050 4.071 4.120 0.001 0.000 0.244 62 V C 3.196 179.366 176.094 0.127 0.000 1.041 62 V CA 1.532 63.815 62.300 -0.028 0.000 1.025 62 V CB -1.303 30.492 31.823 -0.047 0.000 0.656 62 V HN 0.702 nan 8.190 nan 0.000 0.451 63 I N 1.398 121.981 120.570 0.022 0.000 2.043 63 I HA -0.332 3.839 4.170 0.001 0.000 0.231 63 I C 2.571 178.737 176.117 0.082 0.000 1.024 63 I CA 3.531 64.866 61.300 0.059 0.000 1.309 63 I CB -2.094 35.953 38.000 0.079 0.000 1.030 63 I HN 0.546 nan 8.210 nan 0.000 0.389 64 N N -0.398 118.331 118.700 0.048 0.000 2.348 64 N HA -0.289 4.451 4.740 0.001 0.000 0.185 64 N C 1.992 177.525 175.510 0.039 0.000 1.019 64 N CA 1.842 54.908 53.050 0.027 0.000 0.880 64 N CB -1.213 37.278 38.487 0.007 0.000 0.965 64 N HN 1.000 nan 8.380 nan 0.000 0.437 65 H N -2.076 116.964 119.070 -0.050 0.000 2.384 65 H HA 0.012 4.569 4.556 0.001 0.000 0.300 65 H C 1.451 176.732 175.328 -0.080 0.000 1.057 65 H CA 0.869 56.862 56.048 -0.091 0.000 1.370 65 H CB -0.089 29.581 29.762 -0.153 0.000 1.417 65 H HN 0.597 nan 8.280 nan 0.000 0.527 66 Y N 0.766 120.924 120.300 -0.235 0.000 2.256 66 Y HA -0.264 4.286 4.550 -0.000 0.000 0.288 66 Y C 3.170 178.970 175.900 -0.166 0.000 1.155 66 Y CA 2.312 60.274 58.100 -0.230 0.000 1.203 66 Y CB -0.170 38.218 38.460 -0.120 0.000 0.980 66 Y HN 0.315 nan 8.280 nan 0.000 0.530 67 R N 0.112 120.630 120.500 0.030 0.000 2.062 67 R HA -0.130 4.211 4.340 0.001 0.000 0.231 67 R C 1.755 178.028 176.300 -0.044 0.000 1.136 67 R CA 1.783 57.880 56.100 -0.005 0.000 0.948 67 R CB -1.365 28.929 30.300 -0.010 0.000 0.845 67 R HN 0.248 nan 8.270 nan 0.000 0.430 68 M N 0.820 120.382 119.600 -0.064 0.000 2.521 68 M HA -0.102 4.378 4.480 0.001 0.000 0.260 68 M C 1.606 177.862 176.300 -0.073 0.000 1.068 68 M CA 1.559 56.818 55.300 -0.068 0.000 1.060 68 M CB -0.609 31.956 32.600 -0.059 0.000 1.398 68 M HN 0.493 nan 8.290 nan 0.000 0.473 69 R N -1.297 119.147 120.500 -0.094 0.000 2.492 69 R HA 0.311 4.652 4.340 0.001 0.000 0.219 69 R C 1.385 177.655 176.300 -0.050 0.000 0.886 69 R CA 0.361 56.404 56.100 -0.094 0.000 1.003 69 R CB -0.307 29.886 30.300 -0.177 0.000 1.345 69 R HN 0.306 nan 8.270 nan 0.000 0.631 81 c N 4.819 123.434 118.600 0.026 0.000 2.540 81 c HA 0.682 5.253 4.570 0.001 0.000 0.377 81 c C 0.280 174.385 174.090 0.025 0.000 1.274 81 c CA 0.402 56.745 56.329 0.023 0.000 1.718 81 c CB -1.989 40.533 42.510 0.019 0.000 2.391 81 c HN 0.905 nan 8.230 nan 0.000 0.565 82 V N 4.087 124.016 119.914 0.024 0.000 3.188 82 V HA 0.710 4.831 4.120 0.001 0.000 0.305 82 V C -2.990 173.121 176.094 0.028 0.000 1.232 82 V CA -2.444 59.873 62.300 0.028 0.000 1.043 82 V CB 1.634 33.472 31.823 0.026 0.000 1.068 82 V HN 0.550 nan 8.190 nan 0.000 0.439 83 P HA 0.199 nan 4.420 nan 0.000 0.261 83 P C 0.794 178.112 177.300 0.030 0.000 1.203 83 P CA 0.700 63.822 63.100 0.037 0.000 0.767 83 P CB 0.565 32.294 31.700 0.049 0.000 0.785 84 T N 0.455 115.026 114.554 0.029 0.000 3.037 84 T HA 0.164 4.515 4.350 0.001 0.000 0.251 84 T C 0.441 175.159 174.700 0.030 0.000 1.079 84 T CA 0.250 62.367 62.100 0.027 0.000 1.067 84 T CB 0.261 69.146 68.868 0.028 0.000 0.948 84 T HN 0.246 nan 8.240 nan 0.000 0.496 85 K N 0.460 120.880 120.400 0.034 0.000 2.550 85 K HA 0.601 4.922 4.320 0.001 0.000 0.252 85 K C -2.280 174.347 176.600 0.044 0.000 0.943 85 K CA -0.846 55.462 56.287 0.036 0.000 0.806 85 K CB 1.441 33.961 32.500 0.034 0.000 1.289 85 K HN 0.053 nan 8.250 nan 0.000 0.435 86 L N 2.099 123.349 121.223 0.046 0.000 2.393 86 L HA 0.599 4.939 4.340 0.001 0.000 0.260 86 L C -0.493 176.408 176.870 0.052 0.000 1.002 86 L CA -0.831 54.043 54.840 0.056 0.000 0.818 86 L CB 1.823 43.918 42.059 0.059 0.000 1.369 86 L HN 0.446 nan 8.230 nan 0.000 0.412 87 R N 1.942 122.479 120.500 0.062 0.000 2.407 87 R HA 0.590 4.931 4.340 0.001 0.000 0.303 87 R C -2.507 173.822 176.300 0.048 0.000 0.981 87 R CA -1.662 54.471 56.100 0.056 0.000 0.905 87 R CB 2.170 32.512 30.300 0.070 0.000 1.099 87 R HN 0.373 nan 8.270 nan 0.000 0.459 88 P HA 0.295 nan 4.420 nan 0.000 0.279 88 P C -0.902 176.403 177.300 0.007 0.000 1.276 88 P CA -0.490 62.622 63.100 0.021 0.000 0.801 88 P CB 1.245 32.957 31.700 0.020 0.000 1.127 89 M N -0.105 119.484 119.600 -0.017 0.000 2.421 89 M HA 0.292 4.773 4.480 0.001 0.000 0.287 89 M C -1.107 175.173 176.300 -0.033 0.000 1.183 89 M CA -0.360 54.915 55.300 -0.042 0.000 0.916 89 M CB 2.141 34.663 32.600 -0.130 0.000 1.701 89 M HN 0.159 nan 8.290 nan 0.000 0.470 90 S N 4.618 120.309 115.700 -0.015 0.000 2.562 90 S HA 0.669 5.139 4.470 0.001 0.000 0.275 90 S C -0.649 173.949 174.600 -0.003 0.000 1.281 90 S CA -0.438 57.764 58.200 0.004 0.000 1.045 90 S CB 0.852 64.060 63.200 0.013 0.000 0.962 90 S HN 0.642 nan 8.310 nan 0.000 0.503 91 M N 2.924 122.543 119.600 0.033 0.000 2.386 91 M HA 0.420 4.901 4.480 0.001 0.000 0.293 91 M C -1.643 174.756 176.300 0.165 0.000 1.120 91 M CA -0.740 54.590 55.300 0.050 0.000 0.909 91 M CB 2.013 34.598 32.600 -0.026 0.000 1.661 91 M HN 0.421 nan 8.290 nan 0.000 0.452 92 L N 5.333 126.615 121.223 0.098 0.000 2.313 92 L HA 0.694 5.035 4.340 0.001 0.000 0.283 92 L C -1.421 175.496 176.870 0.077 0.000 1.013 92 L CA -0.180 54.677 54.840 0.028 0.000 0.816 92 L CB 0.967 42.996 42.059 -0.049 0.000 1.236 92 L HN 0.620 nan 8.230 nan 0.000 0.419 93 Y N 1.941 122.151 120.300 -0.150 0.000 2.656 93 Y HA 0.546 5.097 4.550 0.001 0.000 0.334 93 Y C -1.760 174.100 175.900 -0.066 0.000 1.179 93 Y CA -1.572 56.467 58.100 -0.101 0.000 1.050 93 Y CB 0.678 39.123 38.460 -0.025 0.000 1.308 93 Y HN 0.411 nan 8.280 nan 0.000 0.456 94 Y N 2.985 123.417 120.300 0.220 0.000 2.393 94 Y HA 0.192 4.743 4.550 0.001 0.000 0.338 94 Y C 0.562 176.574 175.900 0.187 0.000 1.029 94 Y CA -0.316 57.859 58.100 0.124 0.000 1.239 94 Y CB 0.424 38.974 38.460 0.149 0.000 1.170 94 Y HN 0.665 nan 8.280 nan 0.000 0.515 95 D N 0.861 121.327 120.400 0.110 0.000 2.398 95 D HA -0.034 4.607 4.640 0.001 0.000 0.247 95 D C 0.370 176.692 176.300 0.036 0.000 1.227 95 D CA -0.272 53.770 54.000 0.071 0.000 0.980 95 D CB 0.646 41.426 40.800 -0.033 0.000 1.106 95 D HN 0.502 nan 8.370 nan 0.000 0.493 96 D N -0.496 119.885 120.400 -0.032 0.000 2.228 96 D HA -0.035 4.606 4.640 0.001 0.000 0.203 96 D C 1.815 178.091 176.300 -0.040 0.000 0.988 96 D CA 1.667 55.626 54.000 -0.068 0.000 0.864 96 D CB -0.323 40.423 40.800 -0.090 0.000 0.928 96 D HN 0.630 nan 8.370 nan 0.000 0.469 97 G N -1.023 107.767 108.800 -0.017 0.000 3.141 97 G HA2 0.014 3.975 3.960 0.001 0.000 0.218 97 G HA3 0.014 3.975 3.960 0.001 0.000 0.218 97 G C 0.399 175.307 174.900 0.013 0.000 1.170 97 G CA -0.049 45.045 45.100 -0.010 0.000 0.769 97 G HN 0.099 nan 8.290 nan 0.000 0.546 98 Q N -0.708 119.119 119.800 0.045 0.000 2.506 98 Q HA -0.143 4.198 4.340 0.001 0.000 0.268 98 Q C -0.184 175.933 176.000 0.195 0.000 1.002 98 Q CA 0.424 56.299 55.803 0.120 0.000 1.052 98 Q CB -1.754 27.010 28.738 0.044 0.000 1.383 98 Q HN 0.510 nan 8.270 nan 0.000 0.537 99 N N -0.143 118.620 118.700 0.105 0.000 2.472 99 N HA 0.531 5.272 4.740 0.001 0.000 0.289 99 N C -0.076 175.392 175.510 -0.070 0.000 1.156 99 N CA -0.443 52.622 53.050 0.025 0.000 0.940 99 N CB 0.821 39.291 38.487 -0.029 0.000 1.200 99 N HN 0.187 nan 8.380 nan 0.000 0.511 100 I N 2.031 122.497 120.570 -0.173 0.000 2.342 100 I HA 0.262 4.433 4.170 0.001 0.000 0.291 100 I C -0.225 175.712 176.117 -0.300 0.000 1.010 100 I CA -0.363 60.737 61.300 -0.333 0.000 1.308 100 I CB 0.684 38.470 38.000 -0.357 0.000 1.400 100 I HN 0.154 nan 8.210 nan 0.000 0.488 101 I N 6.612 126.911 120.570 -0.452 0.000 2.646 101 I HA 0.467 4.638 4.170 0.001 0.000 0.299 101 I C -0.241 175.615 176.117 -0.435 0.000 1.036 101 I CA -0.920 60.104 61.300 -0.459 0.000 1.074 101 I CB 1.819 39.427 38.000 -0.653 0.000 1.258 101 I HN 0.459 nan 8.210 nan 0.000 0.430 102 K N 4.877 125.147 120.400 -0.215 0.000 2.397 102 K HA 0.520 4.841 4.320 0.001 0.000 0.253 102 K C -1.354 175.250 176.600 0.007 0.000 0.932 102 K CA -0.532 55.710 56.287 -0.075 0.000 0.795 102 K CB 1.716 34.183 32.500 -0.055 0.000 1.159 102 K HN 0.477 nan 8.250 nan 0.000 0.424 103 K N 2.488 122.963 120.400 0.125 0.000 2.502 103 K HA 0.319 4.640 4.320 0.001 0.000 0.257 103 K C -1.426 175.231 176.600 0.095 0.000 0.938 103 K CA -0.807 55.561 56.287 0.135 0.000 0.819 103 K CB 1.764 34.410 32.500 0.243 0.000 1.333 103 K HN 0.538 nan 8.250 nan 0.000 0.434 104 D N 2.494 122.929 120.400 0.057 0.000 2.412 104 D HA 0.346 4.987 4.640 0.001 0.000 0.224 104 D C -0.030 176.288 176.300 0.030 0.000 1.093 104 D CA -0.225 53.796 54.000 0.034 0.000 0.850 104 D CB 0.604 41.419 40.800 0.025 0.000 1.046 104 D HN 0.296 nan 8.370 nan 0.000 0.507 105 I N 2.648 123.227 120.570 0.015 0.000 2.331 105 I HA 0.074 4.245 4.170 0.001 0.000 0.292 105 I C 0.820 176.943 176.117 0.010 0.000 0.998 105 I CA -0.826 60.480 61.300 0.010 0.000 1.267 105 I CB 0.917 38.909 38.000 -0.013 0.000 1.386 105 I HN -0.008 nan 8.210 nan 0.000 0.476 106 Q N 4.969 124.781 119.800 0.020 0.000 2.417 106 Q HA 0.139 4.479 4.340 0.001 0.000 0.241 106 Q C 0.209 176.229 176.000 0.033 0.000 1.008 106 Q CA -0.009 55.809 55.803 0.025 0.000 0.901 106 Q CB 0.493 29.246 28.738 0.026 0.000 1.259 106 Q HN 0.555 nan 8.270 nan 0.000 0.489 107 N N 0.620 119.344 118.700 0.040 0.000 2.740 107 N HA -0.181 4.559 4.740 0.001 0.000 0.248 107 N C 0.244 175.798 175.510 0.074 0.000 1.062 107 N CA 0.525 53.608 53.050 0.055 0.000 0.704 107 N CB -0.446 38.071 38.487 0.050 0.000 0.968 107 N HN 0.530 nan 8.380 nan 0.000 0.547 108 M N -0.623 119.018 119.600 0.068 0.000 2.486 108 M HA 0.223 4.704 4.480 0.001 0.000 0.264 108 M C 0.705 177.115 176.300 0.184 0.000 1.125 108 M CA 0.747 56.100 55.300 0.088 0.000 1.144 108 M CB 0.406 32.986 32.600 -0.033 0.000 1.353 108 M HN 0.127 nan 8.290 nan 0.000 0.466 109 I N 1.149 121.814 120.570 0.158 0.000 2.468 109 I HA 0.218 4.389 4.170 0.001 0.000 0.284 109 I C -0.659 175.546 176.117 0.148 0.000 1.038 109 I CA -0.694 60.730 61.300 0.207 0.000 1.083 109 I CB 2.266 40.383 38.000 0.196 0.000 1.223 109 I HN -0.316 nan 8.210 nan 0.000 0.443 110 V N 7.124 127.127 119.914 0.148 0.000 2.446 110 V HA 0.038 4.159 4.120 0.001 0.000 0.276 110 V C 1.278 177.425 176.094 0.089 0.000 1.030 110 V CA 0.177 62.541 62.300 0.106 0.000 1.033 110 V CB 0.287 32.170 31.823 0.099 0.000 0.993 110 V HN 0.785 nan 8.190 nan 0.000 0.477 111 E N 3.617 123.858 120.200 0.068 0.000 2.216 111 E HA 0.176 4.527 4.350 0.001 0.000 0.192 111 E C 0.175 176.794 176.600 0.031 0.000 0.973 111 E CA 0.283 56.712 56.400 0.049 0.000 0.851 111 E CB 0.890 30.618 29.700 0.046 0.000 0.804 111 E HN 0.775 nan 8.360 nan 0.000 0.477 112 E N -0.064 120.155 120.200 0.030 0.000 2.372 112 E HA 0.375 4.726 4.350 0.001 0.000 0.279 112 E C -1.500 175.111 176.600 0.018 0.000 0.946 112 E CA -0.599 55.812 56.400 0.019 0.000 0.769 112 E CB 2.365 32.077 29.700 0.021 0.000 1.230 112 E HN -0.001 nan 8.360 nan 0.000 0.442 113 c N 1.019 119.624 118.600 0.008 0.000 2.562 113 c HA 1.005 5.576 4.570 0.001 0.000 0.332 113 c C 0.410 174.506 174.090 0.010 0.000 1.201 113 c CA -0.384 55.949 56.329 0.007 0.000 1.803 113 c CB 1.251 43.755 42.510 -0.011 0.000 2.328 113 c HN 0.857 nan 8.230 nan 0.000 0.500 114 G N -0.229 108.580 108.800 0.015 0.000 2.523 114 G HA2 0.532 4.493 3.960 0.001 0.000 0.291 114 G HA3 0.532 4.493 3.960 0.001 0.000 0.291 114 G C -1.633 173.281 174.900 0.023 0.000 1.450 114 G CA -0.331 44.781 45.100 0.020 0.000 0.790 114 G HN 0.815 nan 8.290 nan 0.000 0.496 115 c N 1.572 120.188 118.600 0.027 0.000 2.435 115 c HA 0.680 5.250 4.570 0.001 0.000 0.375 115 c C 1.497 175.606 174.090 0.031 0.000 1.281 115 c CA -0.207 56.139 56.329 0.029 0.000 1.963 115 c CB -0.182 42.347 42.510 0.032 0.000 2.490 115 c HN 0.921 nan 8.230 nan 0.000 0.557 116 S N 0.000 115.717 115.700 0.028 0.000 2.498 116 S HA 0.000 4.471 4.470 0.001 0.000 0.327 116 S CA 0.000 58.218 58.200 0.030 0.000 1.107 116 S CB 0.000 63.212 63.200 0.020 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517