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_A DATA FIRST_RESID 5 DATA SEQUENCE REcIYYNANW ELERTNQSGL ERcEGEQDKR LHcYASWRNS SGTIELVKKG DATA SEQUENCE cWLDDFNcYD RQEcVATEEN PQVYFcccEG NFcNERFTHL P 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.223 176.300 -0.129 0.000 0.893 5 R CA 0.000 56.046 56.100 -0.090 0.000 0.921 5 R CB 0.000 30.262 30.300 -0.062 0.000 0.687 6 E N 2.525 122.555 120.200 -0.283 0.000 2.288 6 E HA 0.604 4.953 4.350 -0.003 0.000 0.268 6 E C -1.130 175.132 176.600 -0.563 0.000 0.885 6 E CA -0.945 55.234 56.400 -0.368 0.000 0.767 6 E CB 2.370 31.834 29.700 -0.393 0.000 1.220 6 E HN 0.476 nan 8.360 nan 0.000 0.427 7 c N 2.199 120.653 118.600 -0.243 0.000 2.712 7 c HA 0.440 5.008 4.570 -0.003 0.000 0.308 7 c C -0.126 174.056 174.090 0.154 0.000 1.201 7 c CA -0.924 55.363 56.329 -0.070 0.000 1.554 7 c CB 0.777 43.324 42.510 0.061 0.000 2.117 7 c HN 0.659 nan 8.230 nan 0.000 0.480 8 I N 2.564 123.276 120.570 0.237 0.000 2.752 8 I HA 0.010 4.178 4.170 -0.003 0.000 0.289 8 I C -0.117 176.119 176.117 0.199 0.000 1.197 8 I CA 0.524 61.966 61.300 0.236 0.000 1.432 8 I CB -0.473 37.627 38.000 0.166 0.000 1.359 8 I HN 0.675 nan 8.210 nan 0.000 0.571 9 Y N 8.130 128.497 120.300 0.112 0.000 2.377 9 Y HA 0.500 5.048 4.550 -0.003 0.000 0.339 9 Y C -1.165 174.827 175.900 0.153 0.000 1.011 9 Y CA -0.897 57.264 58.100 0.101 0.000 1.093 9 Y CB 1.360 39.870 38.460 0.082 0.000 1.201 9 Y HN 0.471 nan 8.280 nan 0.000 0.455 10 Y N 5.651 125.520 120.300 -0.718 0.000 2.482 10 Y HA 0.415 4.963 4.550 -0.003 0.000 0.334 10 Y C -1.923 173.652 175.900 -0.541 0.000 1.091 10 Y CA -0.936 56.908 58.100 -0.426 0.000 1.027 10 Y CB 1.434 39.788 38.460 -0.177 0.000 1.306 10 Y HN 0.687 nan 8.280 nan 0.000 0.446 11 N N 3.868 122.042 118.700 -0.877 0.000 2.607 11 N HA 0.415 5.154 4.740 -0.003 0.000 0.271 11 N C -0.155 175.219 175.510 -0.226 0.000 1.142 11 N CA 0.405 53.239 53.050 -0.360 0.000 0.810 11 N CB 1.618 40.060 38.487 -0.075 0.000 1.306 11 N HN 0.843 nan 8.380 nan 0.000 0.536 12 A N 2.842 125.646 122.820 -0.027 0.000 2.019 12 A HA -0.097 4.221 4.320 -0.003 0.000 0.219 12 A C 1.376 179.044 177.584 0.140 0.000 1.164 12 A CA 1.124 53.275 52.037 0.189 0.000 0.644 12 A CB -0.205 19.005 19.000 0.350 0.000 0.805 12 A HN 0.594 nan 8.150 nan 0.000 0.449 13 N N 0.233 118.989 118.700 0.094 0.000 2.378 13 N HA 0.034 4.772 4.740 -0.003 0.000 0.243 13 N C 1.123 176.634 175.510 0.003 0.000 1.137 13 N CA -0.032 53.023 53.050 0.010 0.000 0.862 13 N CB -0.286 38.227 38.487 0.044 0.000 1.116 13 N HN 0.736 nan 8.380 nan 0.000 0.499 14 W N -0.177 121.111 121.300 -0.020 0.000 2.342 14 W HA -0.108 4.551 4.660 -0.003 0.000 0.297 14 W C 0.857 177.386 176.519 0.017 0.000 1.213 14 W CA 0.546 57.891 57.345 -0.000 0.000 1.251 14 W CB -0.568 28.872 29.460 -0.034 0.000 1.136 14 W HN 0.145 nan 8.180 nan 0.000 0.526 15 E N 1.026 120.781 120.200 -0.742 0.000 2.023 15 E HA -0.213 4.135 4.350 -0.003 0.000 0.196 15 E C 2.459 178.923 176.600 -0.227 0.000 1.003 15 E CA 1.752 57.749 56.400 -0.671 0.000 0.809 15 E CB -0.624 28.565 29.700 -0.851 0.000 0.755 15 E HN 0.293 nan 8.360 nan 0.000 0.449 16 L N 0.721 121.832 121.223 -0.186 0.000 2.109 16 L HA -0.137 4.201 4.340 -0.003 0.000 0.207 16 L C 2.137 178.996 176.870 -0.019 0.000 1.086 16 L CA 1.154 55.942 54.840 -0.087 0.000 0.760 16 L CB -0.115 41.901 42.059 -0.070 0.000 0.910 16 L HN 0.149 nan 8.230 nan 0.000 0.437 17 E N -0.105 120.105 120.200 0.016 0.000 2.435 17 E HA -0.067 4.281 4.350 -0.003 0.000 0.195 17 E C -0.035 176.621 176.600 0.093 0.000 1.029 17 E CA -0.151 56.290 56.400 0.069 0.000 0.865 17 E CB 0.334 30.100 29.700 0.110 0.000 0.833 17 E HN 0.261 nan 8.360 nan 0.000 0.510 18 R N 0.716 121.278 120.500 0.102 0.000 3.332 18 R HA -0.145 4.193 4.340 -0.003 0.000 0.263 18 R C -0.099 176.300 176.300 0.164 0.000 1.053 18 R CA 0.832 57.010 56.100 0.129 0.000 0.705 18 R CB -2.489 27.859 30.300 0.080 0.000 1.166 18 R HN 0.261 nan 8.270 nan 0.000 0.427 19 T N -3.533 111.163 114.554 0.237 0.000 2.841 19 T HA 0.455 4.803 4.350 -0.003 0.000 0.276 19 T C 0.353 175.199 174.700 0.243 0.000 1.003 19 T CA -1.086 61.143 62.100 0.215 0.000 0.995 19 T CB 1.405 70.424 68.868 0.253 0.000 1.260 19 T HN 0.127 nan 8.240 nan 0.000 0.581 20 N N 0.817 119.596 118.700 0.132 0.000 2.467 20 N HA 0.111 4.849 4.740 -0.003 0.000 0.262 20 N C 0.854 176.375 175.510 0.018 0.000 1.234 20 N CA -0.329 52.722 53.050 0.002 0.000 0.952 20 N CB 1.403 39.876 38.487 -0.025 0.000 1.158 20 N HN 0.816 nan 8.380 nan 0.000 0.463 21 Q N 0.091 119.671 119.800 -0.367 0.000 2.212 21 Q HA 0.067 4.405 4.340 -0.003 0.000 0.199 21 Q C -0.336 175.444 176.000 -0.366 0.000 0.950 21 Q CA 0.752 56.232 55.803 -0.538 0.000 0.863 21 Q CB 0.414 28.508 28.738 -1.074 0.000 0.944 21 Q HN 0.490 nan 8.270 nan 0.000 0.465 22 S N -1.903 113.726 115.700 -0.119 0.000 2.579 22 S HA 0.789 5.257 4.470 -0.003 0.000 0.272 22 S C -0.617 174.077 174.600 0.156 0.000 1.141 22 S CA -0.352 57.879 58.200 0.051 0.000 0.843 22 S CB 2.013 65.235 63.200 0.038 0.000 1.122 22 S HN 0.575 nan 8.310 nan 0.000 0.468 23 G N 0.598 109.529 108.800 0.217 0.000 2.439 23 G HA2 0.263 4.221 3.960 -0.003 0.000 0.186 23 G HA3 0.263 4.221 3.960 -0.003 0.000 0.186 23 G C -2.267 172.767 174.900 0.223 0.000 1.260 23 G CA -0.774 44.426 45.100 0.166 0.000 1.020 23 G HN 0.652 nan 8.290 nan 0.000 0.470 24 L N 0.185 121.514 121.223 0.177 0.000 2.303 24 L HA 0.841 5.180 4.340 -0.003 0.000 0.266 24 L C -0.342 176.605 176.870 0.129 0.000 1.011 24 L CA -0.817 54.145 54.840 0.203 0.000 0.818 24 L CB 2.259 44.433 42.059 0.191 0.000 1.326 24 L HN 0.742 nan 8.230 nan 0.000 0.435 25 E N 0.501 120.781 120.200 0.132 0.000 2.260 25 E HA 0.511 4.859 4.350 -0.003 0.000 0.266 25 E C -0.771 175.854 176.600 0.042 0.000 0.887 25 E CA -0.649 55.786 56.400 0.058 0.000 0.777 25 E CB 1.624 31.398 29.700 0.125 0.000 1.205 25 E HN 0.639 nan 8.360 nan 0.000 0.414 26 R N 2.535 123.045 120.500 0.016 0.000 2.298 26 R HA 0.365 4.703 4.340 -0.003 0.000 0.310 26 R C -0.330 175.976 176.300 0.010 0.000 1.068 26 R CA -0.262 55.840 56.100 0.004 0.000 0.957 26 R CB -0.555 29.747 30.300 0.004 0.000 1.003 26 R HN 0.617 nan 8.270 nan 0.000 0.454 27 c N 2.675 121.278 118.600 0.005 0.000 2.405 27 c HA 0.577 5.146 4.570 -0.003 0.000 0.365 27 c C 0.154 174.248 174.090 0.006 0.000 1.233 27 c CA -0.721 55.620 56.329 0.021 0.000 2.230 27 c CB 0.373 42.901 42.510 0.030 0.000 2.443 27 c HN 0.908 nan 8.230 nan 0.000 0.556 28 E N 1.141 121.347 120.200 0.009 0.000 2.288 28 E HA 0.752 5.101 4.350 -0.003 0.000 0.268 28 E C -0.410 176.188 176.600 -0.004 0.000 0.885 28 E CA -0.555 55.845 56.400 -0.001 0.000 0.767 28 E CB 2.295 31.994 29.700 -0.001 0.000 1.220 28 E HN 0.848 nan 8.360 nan 0.000 0.427 29 G N 1.206 110.001 108.800 -0.009 0.000 2.684 29 G HA2 0.391 4.349 3.960 -0.003 0.000 0.290 29 G HA3 0.391 4.349 3.960 -0.003 0.000 0.290 29 G C -1.271 173.622 174.900 -0.011 0.000 1.425 29 G CA -0.868 44.224 45.100 -0.012 0.000 0.822 29 G HN 0.463 nan 8.290 nan 0.000 0.482 30 E N 0.807 121.001 120.200 -0.010 0.000 2.366 30 E HA 0.211 4.560 4.350 -0.003 0.000 0.266 30 E C 0.984 177.579 176.600 -0.008 0.000 1.051 30 E CA -0.323 56.072 56.400 -0.008 0.000 0.884 30 E CB 1.270 30.966 29.700 -0.006 0.000 1.006 30 E HN 0.611 nan 8.360 nan 0.000 0.417 31 Q N 1.852 121.648 119.800 -0.007 0.000 2.463 31 Q HA -0.328 4.010 4.340 -0.003 0.000 0.231 31 Q C 0.435 176.430 176.000 -0.008 0.000 1.097 31 Q CA 2.231 58.029 55.803 -0.007 0.000 0.992 31 Q CB -0.561 28.174 28.738 -0.005 0.000 0.999 31 Q HN 0.570 nan 8.270 nan 0.000 0.536 32 D N 0.720 121.118 120.400 -0.004 0.000 2.370 32 D HA 0.137 4.775 4.640 -0.003 0.000 0.230 32 D C -0.153 176.143 176.300 -0.006 0.000 1.143 32 D CA 0.377 54.374 54.000 -0.005 0.000 0.834 32 D CB 0.257 41.058 40.800 0.001 0.000 0.944 32 D HN 0.164 nan 8.370 nan 0.000 0.504 33 K N 0.285 120.679 120.400 -0.010 0.000 2.395 33 K HA 0.476 4.794 4.320 -0.003 0.000 0.247 33 K C 0.367 176.942 176.600 -0.042 0.000 0.973 33 K CA -0.737 55.547 56.287 -0.005 0.000 0.828 33 K CB 2.331 34.847 32.500 0.027 0.000 1.272 33 K HN -0.151 nan 8.250 nan 0.000 0.439 34 R N 0.537 121.000 120.500 -0.061 0.000 2.615 34 R HA 0.471 4.809 4.340 -0.003 0.000 0.270 34 R C -0.084 176.041 176.300 -0.292 0.000 1.081 34 R CA -0.520 55.481 56.100 -0.164 0.000 1.154 34 R CB 0.385 30.583 30.300 -0.169 0.000 1.063 34 R HN 0.349 nan 8.270 nan 0.000 0.519 35 L N 0.961 121.986 121.223 -0.331 0.000 2.354 35 L HA 0.501 4.839 4.340 -0.003 0.000 0.269 35 L C -0.571 176.127 176.870 -0.286 0.000 1.005 35 L CA -0.605 54.076 54.840 -0.265 0.000 0.819 35 L CB 1.975 43.984 42.059 -0.083 0.000 1.311 35 L HN 0.637 nan 8.230 nan 0.000 0.423 36 H N -0.630 118.564 119.070 0.207 0.000 2.980 36 H HA 0.551 5.105 4.556 -0.003 0.000 0.367 36 H C -1.224 174.261 175.328 0.262 0.000 1.206 36 H CA -0.774 55.421 56.048 0.245 0.000 1.126 36 H CB 1.840 31.826 29.762 0.372 0.000 1.838 36 H HN 0.532 nan 8.280 nan 0.000 0.552 37 c N 1.365 120.165 118.600 0.333 0.000 2.401 37 c HA 0.566 5.135 4.570 -0.003 0.000 0.356 37 c C -0.758 173.489 174.090 0.262 0.000 1.192 37 c CA -0.838 55.658 56.329 0.278 0.000 2.028 37 c CB 0.080 42.663 42.510 0.121 0.000 2.344 37 c HN 0.822 nan 8.230 nan 0.000 0.525 38 Y N -0.360 119.974 120.300 0.057 0.000 2.605 38 Y HA 0.872 5.420 4.550 -0.003 0.000 0.343 38 Y C -0.478 175.332 175.900 -0.151 0.000 1.036 38 Y CA -0.912 57.046 58.100 -0.237 0.000 1.065 38 Y CB 1.084 39.295 38.460 -0.414 0.000 1.288 38 Y HN 0.868 nan 8.280 nan 0.000 0.481 39 A N 1.477 124.096 122.820 -0.336 0.000 2.469 39 A HA 0.894 5.213 4.320 -0.003 0.000 0.299 39 A C -1.083 176.462 177.584 -0.065 0.000 1.098 39 A CA -0.258 51.627 52.037 -0.253 0.000 0.737 39 A CB 1.456 20.390 19.000 -0.109 0.000 1.312 39 A HN 1.534 nan 8.150 nan 0.000 0.414 40 S N -0.591 115.170 115.700 0.103 0.000 2.537 40 S HA 0.840 5.308 4.470 -0.003 0.000 0.270 40 S C -1.096 173.698 174.600 0.323 0.000 1.142 40 S CA -0.302 58.033 58.200 0.224 0.000 0.870 40 S CB 0.790 64.187 63.200 0.329 0.000 1.112 40 S HN 2.178 nan 8.310 nan 0.000 0.466 41 W N 0.620 121.902 121.300 -0.030 0.000 3.161 41 W HA 0.720 5.379 4.660 -0.001 0.000 0.314 41 W C -1.828 174.790 176.519 0.165 0.000 1.245 41 W CA -0.978 56.377 57.345 0.016 0.000 1.191 41 W CB 0.672 30.060 29.460 -0.120 0.000 1.392 41 W HN 0.771 nan 8.180 nan 0.000 0.568 42 R N 2.047 122.768 120.500 0.368 0.000 2.598 42 R HA 0.436 4.774 4.340 -0.003 0.000 0.279 42 R C -1.125 175.457 176.300 0.470 0.000 0.984 42 R CA -1.120 55.157 56.100 0.294 0.000 0.999 42 R CB 1.621 32.038 30.300 0.194 0.000 1.114 42 R HN 0.482 nan 8.270 nan 0.000 0.493 43 N N 0.686 119.641 118.700 0.425 0.000 2.540 43 N HA 0.045 4.783 4.740 -0.003 0.000 0.275 43 N C -1.717 173.936 175.510 0.238 0.000 1.053 43 N CA -0.245 53.029 53.050 0.372 0.000 0.876 43 N CB 1.753 40.460 38.487 0.366 0.000 1.284 43 N HN 0.548 nan 8.380 nan 0.000 0.518 44 S N 2.725 118.531 115.700 0.177 0.000 2.520 44 S HA 0.294 4.762 4.470 -0.003 0.000 0.324 44 S C -0.091 174.565 174.600 0.094 0.000 1.069 44 S CA -0.153 58.118 58.200 0.118 0.000 1.121 44 S CB -0.375 62.888 63.200 0.104 0.000 0.971 44 S HN 0.769 nan 8.310 nan 0.000 0.463 45 S N 3.040 118.786 115.700 0.077 0.000 3.244 45 S HA -0.071 4.397 4.470 -0.003 0.000 0.291 45 S C 1.309 175.946 174.600 0.060 0.000 0.833 45 S CA 0.661 58.896 58.200 0.059 0.000 1.348 45 S CB -2.202 61.024 63.200 0.043 0.000 0.910 45 S HN 2.615 nan 8.310 nan 0.000 0.461 46 G N -0.269 108.576 108.800 0.075 0.000 2.194 46 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.236 46 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.236 46 G C 0.107 175.052 174.900 0.074 0.000 0.987 46 G CA 0.009 45.151 45.100 0.069 0.000 0.635 46 G HN 1.412 nan 8.290 nan 0.000 0.520 47 T N 1.509 116.118 114.554 0.093 0.000 2.815 47 T HA 0.604 4.952 4.350 -0.003 0.000 0.289 47 T C 0.394 175.172 174.700 0.129 0.000 1.000 47 T CA -0.383 61.768 62.100 0.086 0.000 0.958 47 T CB 1.495 70.406 68.868 0.071 0.000 0.944 47 T HN 0.326 nan 8.240 nan 0.000 0.442 48 I N 3.147 123.785 120.570 0.113 0.000 2.496 48 I HA 0.195 4.363 4.170 -0.003 0.000 0.285 48 I C 0.792 176.987 176.117 0.131 0.000 1.080 48 I CA -0.040 61.357 61.300 0.161 0.000 1.404 48 I CB 0.587 38.612 38.000 0.042 0.000 1.403 48 I HN 0.531 nan 8.210 nan 0.000 0.539 49 E N 8.089 128.410 120.200 0.201 0.000 2.186 49 E HA 0.292 4.641 4.350 -0.003 0.000 0.255 49 E C -0.924 175.796 176.600 0.200 0.000 0.881 49 E CA -0.734 55.762 56.400 0.161 0.000 0.752 49 E CB 1.237 31.035 29.700 0.164 0.000 1.176 49 E HN 0.562 nan 8.360 nan 0.000 0.421 50 L N 4.454 125.732 121.223 0.092 0.000 2.540 50 L HA -0.041 4.297 4.340 -0.003 0.000 0.276 50 L C 1.073 178.069 176.870 0.211 0.000 1.212 50 L CA -0.039 54.828 54.840 0.046 0.000 0.893 50 L CB 0.931 42.739 42.059 -0.418 0.000 1.138 50 L HN 0.550 nan 8.230 nan 0.000 0.491 51 V N 3.155 123.222 119.914 0.255 0.000 2.599 51 V HA 0.141 4.259 4.120 -0.003 0.000 0.237 51 V C 0.367 176.652 176.094 0.317 0.000 1.081 51 V CA 0.890 63.355 62.300 0.275 0.000 1.107 51 V CB 0.214 32.174 31.823 0.228 0.000 0.808 51 V HN 0.722 nan 8.190 nan 0.000 0.486 52 K N -0.126 120.440 120.400 0.277 0.000 2.572 52 K HA 0.515 4.833 4.320 -0.003 0.000 0.263 52 K C -1.509 175.053 176.600 -0.064 0.000 0.932 52 K CA -0.581 55.820 56.287 0.190 0.000 0.838 52 K CB 2.743 35.421 32.500 0.298 0.000 1.366 52 K HN 0.027 nan 8.250 nan 0.000 0.425 53 K N 0.582 120.846 120.400 -0.227 0.000 2.422 53 K HA 0.756 5.074 4.320 -0.003 0.000 0.251 53 K C -0.607 175.757 176.600 -0.394 0.000 0.933 53 K CA -0.739 55.271 56.287 -0.462 0.000 0.798 53 K CB 2.273 34.676 32.500 -0.161 0.000 1.238 53 K HN 0.807 nan 8.250 nan 0.000 0.428 54 G N 0.668 109.219 108.800 -0.414 0.000 2.393 54 G HA2 0.192 4.150 3.960 -0.003 0.000 0.264 54 G HA3 0.192 4.150 3.960 -0.003 0.000 0.264 54 G C -1.169 173.933 174.900 0.337 0.000 1.221 54 G CA -0.624 44.571 45.100 0.159 0.000 0.912 54 G HN 0.633 nan 8.290 nan 0.000 0.483 55 c N 0.021 118.896 118.600 0.459 0.000 2.422 55 c HA 0.834 5.402 4.570 -0.003 0.000 0.364 55 c C -0.498 173.975 174.090 0.638 0.000 1.251 55 c CA -0.102 56.488 56.329 0.436 0.000 2.441 55 c CB 0.765 43.432 42.510 0.262 0.000 2.393 55 c HN 0.509 nan 8.230 nan 0.000 0.606 56 W N 2.745 124.226 121.300 0.302 0.000 3.423 56 W HA 0.414 5.072 4.660 -0.004 0.000 0.330 56 W C -1.513 175.155 176.519 0.249 0.000 1.102 56 W CA -0.614 56.902 57.345 0.285 0.000 1.261 56 W CB 0.629 30.315 29.460 0.377 0.000 1.283 56 W HN 0.600 nan 8.180 nan 0.000 0.447 57 L N 3.442 124.614 121.223 -0.085 0.000 2.473 57 L HA -0.030 4.308 4.340 -0.003 0.000 0.268 57 L C 0.930 177.908 176.870 0.179 0.000 1.215 57 L CA 0.218 55.042 54.840 -0.025 0.000 0.823 57 L CB 0.172 42.144 42.059 -0.144 0.000 1.099 57 L HN 0.405 nan 8.230 nan 0.000 0.483 58 D N 1.398 121.909 120.400 0.184 0.000 2.793 58 D HA -0.111 4.527 4.640 -0.003 0.000 0.230 58 D C -0.698 175.864 176.300 0.436 0.000 1.139 58 D CA 0.813 55.038 54.000 0.376 0.000 0.838 58 D CB 0.206 41.145 40.800 0.231 0.000 1.149 58 D HN 0.405 nan 8.370 nan 0.000 0.526 59 D N 2.794 123.575 120.400 0.635 0.000 2.934 59 D HA 0.067 4.705 4.640 -0.003 0.000 0.230 59 D C 0.676 176.976 176.300 0.001 0.000 1.204 59 D CA -0.860 53.365 54.000 0.376 0.000 0.873 59 D CB 0.625 41.734 40.800 0.515 0.000 1.645 59 D HN 0.364 nan 8.370 nan 0.000 0.502 60 F N 3.377 123.023 119.950 -0.506 0.000 2.171 60 F HA -0.108 4.417 4.527 -0.004 0.000 0.300 60 F C 1.448 176.888 175.800 -0.599 0.000 1.090 60 F CA 0.705 58.047 58.000 -1.096 0.000 1.293 60 F CB -0.331 38.298 39.000 -0.618 0.000 1.013 60 F HN 0.198 nan 8.300 nan 0.000 0.486 61 N N 0.985 119.059 118.700 -1.043 0.000 2.182 61 N HA -0.219 4.520 4.740 -0.003 0.000 0.192 61 N C 1.585 176.850 175.510 -0.408 0.000 1.007 61 N CA 1.989 54.572 53.050 -0.778 0.000 0.873 61 N CB -0.646 37.586 38.487 -0.424 0.000 0.998 61 N HN 0.455 nan 8.380 nan 0.000 0.436 62 c N -0.501 117.879 118.600 -0.366 0.000 2.673 62 c HA 0.180 4.748 4.570 -0.003 0.000 0.264 62 c C 1.291 175.336 174.090 -0.074 0.000 1.304 62 c CA -1.004 55.123 56.329 -0.338 0.000 1.727 62 c CB -1.255 40.748 42.510 -0.845 0.000 1.932 62 c HN 0.313 nan 8.230 nan 0.000 0.563 63 Y N 2.622 122.858 120.300 -0.108 0.000 2.683 63 Y HA -0.046 4.503 4.550 -0.002 0.000 0.340 63 Y C 0.945 176.868 175.900 0.039 0.000 1.245 63 Y CA -0.108 58.026 58.100 0.057 0.000 1.485 63 Y CB 0.215 38.735 38.460 0.100 0.000 1.328 63 Y HN 0.420 nan 8.280 nan 0.000 0.603 64 D N 1.427 121.954 120.400 0.211 0.000 2.755 64 D HA -0.253 4.385 4.640 -0.003 0.000 0.228 64 D C -0.290 176.062 176.300 0.086 0.000 1.172 64 D CA 0.987 55.056 54.000 0.115 0.000 0.630 64 D CB -0.752 40.102 40.800 0.090 0.000 1.040 64 D HN 0.479 nan 8.370 nan 0.000 0.418 65 R N 0.012 120.564 120.500 0.086 0.000 2.229 65 R HA 0.228 4.567 4.340 -0.003 0.000 0.332 65 R C 1.366 177.701 176.300 0.059 0.000 0.989 65 R CA -0.200 55.930 56.100 0.051 0.000 0.842 65 R CB 0.863 31.174 30.300 0.018 0.000 1.119 65 R HN 0.056 nan 8.270 nan 0.000 0.456 66 Q N 1.081 120.908 119.800 0.045 0.000 2.269 66 Q HA -0.005 4.333 4.340 -0.003 0.000 0.201 66 Q C 0.380 176.401 176.000 0.035 0.000 0.946 66 Q CA 1.166 56.995 55.803 0.043 0.000 0.877 66 Q CB 0.534 29.293 28.738 0.035 0.000 0.963 66 Q HN 0.696 nan 8.270 nan 0.000 0.472 67 E N -0.020 120.195 120.200 0.025 0.000 2.202 67 E HA 0.348 4.696 4.350 -0.003 0.000 0.272 67 E C -1.361 175.249 176.600 0.017 0.000 0.951 67 E CA -0.744 55.667 56.400 0.018 0.000 0.813 67 E CB 1.552 31.261 29.700 0.015 0.000 1.151 67 E HN 0.230 nan 8.360 nan 0.000 0.398 68 c N 3.291 121.905 118.600 0.024 0.000 2.192 68 c HA 0.564 5.132 4.570 -0.003 0.000 0.337 68 c C -0.310 173.821 174.090 0.068 0.000 1.103 68 c CA -0.313 56.031 56.329 0.026 0.000 1.581 68 c CB -1.989 40.548 42.510 0.046 0.000 2.070 68 c HN 0.586 nan 8.230 nan 0.000 0.485 69 V N 5.911 125.855 119.914 0.050 0.000 2.417 69 V HA 0.549 4.668 4.120 -0.003 0.000 0.291 69 V C 0.718 176.874 176.094 0.103 0.000 1.024 69 V CA -0.681 61.675 62.300 0.093 0.000 0.861 69 V CB 1.402 33.262 31.823 0.062 0.000 0.985 69 V HN 0.976 nan 8.190 nan 0.000 0.436 70 A N 3.295 126.235 122.820 0.200 0.000 2.580 70 A HA 0.189 4.507 4.320 -0.003 0.000 0.244 70 A C 1.546 179.190 177.584 0.101 0.000 1.045 70 A CA 0.780 52.908 52.037 0.153 0.000 0.761 70 A CB -0.035 19.118 19.000 0.254 0.000 0.962 70 A HN 1.199 nan 8.150 nan 0.000 0.512 71 T N -0.047 114.549 114.554 0.070 0.000 2.995 71 T HA 0.084 4.432 4.350 -0.003 0.000 0.269 71 T C 0.436 175.152 174.700 0.027 0.000 1.091 71 T CA 1.217 63.343 62.100 0.043 0.000 1.128 71 T CB -0.098 68.796 68.868 0.045 0.000 0.891 71 T HN 0.697 nan 8.240 nan 0.000 0.492 72 E N -0.034 120.189 120.200 0.038 0.000 2.416 72 E HA 0.388 4.737 4.350 -0.003 0.000 0.273 72 E C 0.281 176.916 176.600 0.058 0.000 0.935 72 E CA -0.645 55.758 56.400 0.004 0.000 0.784 72 E CB 2.071 31.724 29.700 -0.078 0.000 1.301 72 E HN 0.170 nan 8.360 nan 0.000 0.454 73 E N 0.237 120.450 120.200 0.022 0.000 2.127 73 E HA -0.000 4.348 4.350 -0.003 0.000 0.191 73 E C 0.236 176.878 176.600 0.069 0.000 0.964 73 E CA 0.524 56.957 56.400 0.055 0.000 0.832 73 E CB 0.357 30.068 29.700 0.018 0.000 0.790 73 E HN 0.195 nan 8.360 nan 0.000 0.465 74 N N 0.729 119.404 118.700 -0.041 0.000 2.588 74 N HA 0.139 4.878 4.740 -0.003 0.000 0.298 74 N C -2.632 172.726 175.510 -0.252 0.000 1.718 74 N CA -0.920 52.077 53.050 -0.087 0.000 0.888 74 N CB 0.861 39.321 38.487 -0.045 0.000 1.389 74 N HN 0.087 nan 8.380 nan 0.000 0.491 75 P HA 0.135 nan 4.420 nan 0.000 0.276 75 P C 0.444 177.418 177.300 -0.544 0.000 1.261 75 P CA -0.250 62.570 63.100 -0.466 0.000 0.800 75 P CB 1.485 32.871 31.700 -0.524 0.000 1.066 76 Q N -0.298 119.296 119.800 -0.344 0.000 2.172 76 Q HA 0.037 4.375 4.340 -0.003 0.000 0.200 76 Q C -0.242 175.581 176.000 -0.295 0.000 0.964 76 Q CA 0.988 56.642 55.803 -0.249 0.000 0.855 76 Q CB 0.195 28.850 28.738 -0.137 0.000 0.918 76 Q HN 0.253 nan 8.270 nan 0.000 0.444 77 V N 1.356 121.052 119.914 -0.364 0.000 2.525 77 V HA 0.287 4.406 4.120 -0.003 0.000 0.299 77 V C -1.255 174.559 176.094 -0.466 0.000 1.034 77 V CA -0.862 61.256 62.300 -0.303 0.000 0.863 77 V CB 1.124 32.879 31.823 -0.113 0.000 0.999 77 V HN 0.127 nan 8.190 nan 0.000 0.423 78 Y N 4.127 124.115 120.300 -0.521 0.000 2.307 78 Y HA 0.608 5.157 4.550 -0.002 0.000 0.324 78 Y C -0.254 175.303 175.900 -0.571 0.000 1.238 78 Y CA -0.312 57.324 58.100 -0.773 0.000 1.280 78 Y CB 1.285 38.669 38.460 -1.792 0.000 1.248 78 Y HN 0.636 nan 8.280 nan 0.000 0.508 79 F N 3.392 123.121 119.950 -0.369 0.000 2.569 79 F HA 0.661 5.186 4.527 -0.003 0.000 0.312 79 F C -1.000 174.716 175.800 -0.140 0.000 1.109 79 F CA -1.209 56.666 58.000 -0.207 0.000 0.919 79 F CB 0.979 39.847 39.000 -0.220 0.000 1.211 79 F HN 0.713 nan 8.300 nan 0.000 0.446 80 c N 3.673 121.815 118.600 -0.763 0.000 2.994 80 c HA 0.946 5.514 4.570 -0.003 0.000 0.304 80 c C -0.413 173.110 174.090 -0.944 0.000 1.273 80 c CA -1.014 54.961 56.329 -0.590 0.000 1.537 80 c CB 0.613 43.050 42.510 -0.121 0.000 2.001 80 c HN 1.277 nan 8.230 nan 0.000 0.471 81 c N 0.992 119.281 118.600 -0.519 0.000 3.080 81 c HA 1.030 5.598 4.570 -0.003 0.000 0.307 81 c C 0.054 174.063 174.090 -0.134 0.000 1.311 81 c CA -0.216 55.914 56.329 -0.330 0.000 1.533 81 c CB 0.584 42.873 42.510 -0.367 0.000 1.970 81 c HN 1.764 nan 8.230 nan 0.000 0.467 82 c N -0.299 118.285 118.600 -0.026 0.000 3.318 82 c HA 0.854 5.422 4.570 -0.003 0.000 0.322 82 c C -0.901 173.289 174.090 0.167 0.000 1.398 82 c CA -0.339 56.013 56.329 0.038 0.000 1.339 82 c CB 0.971 43.500 42.510 0.033 0.000 1.668 82 c HN 1.175 nan 8.230 nan 0.000 0.462 83 E N -0.048 120.266 120.200 0.191 0.000 2.222 83 E HA 0.595 4.943 4.350 -0.003 0.000 0.267 83 E C 0.203 176.875 176.600 0.120 0.000 0.963 83 E CA 0.582 57.127 56.400 0.242 0.000 0.837 83 E CB 1.758 31.609 29.700 0.252 0.000 1.183 83 E HN 1.943 nan 8.360 nan 0.000 0.403 84 G N 1.751 110.599 108.800 0.081 0.000 2.716 84 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.686 84 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.686 84 G C -0.799 174.093 174.900 -0.014 0.000 1.337 84 G CA -0.514 44.607 45.100 0.034 0.000 0.829 84 G HN 0.732 nan 8.290 nan 0.000 0.599 85 N N 0.305 118.967 118.700 -0.063 0.000 2.411 85 N HA 0.310 5.048 4.740 -0.003 0.000 0.265 85 N C 0.667 176.122 175.510 -0.091 0.000 1.266 85 N CA 0.675 53.578 53.050 -0.246 0.000 0.889 85 N CB -0.155 38.228 38.487 -0.172 0.000 1.069 85 N HN 0.777 nan 8.380 nan 0.000 0.476 86 F N -0.706 119.268 119.950 0.040 0.000 3.084 86 F HA -0.331 4.194 4.527 -0.003 0.000 0.286 86 F C 1.902 177.708 175.800 0.011 0.000 0.855 86 F CA -0.073 57.940 58.000 0.022 0.000 1.091 86 F CB -2.552 36.453 39.000 0.008 0.000 1.177 86 F HN 0.635 nan 8.300 nan 0.000 0.542 87 c N -0.526 118.138 118.600 0.105 0.000 2.456 87 c HA -0.018 4.550 4.570 -0.003 0.000 0.279 87 c C 2.109 176.232 174.090 0.055 0.000 1.427 87 c CA 0.665 57.039 56.329 0.076 0.000 1.778 87 c CB -1.037 41.510 42.510 0.062 0.000 1.842 87 c HN 0.713 nan 8.230 nan 0.000 0.531 88 N N 1.063 119.799 118.700 0.060 0.000 2.295 88 N HA 0.003 4.741 4.740 -0.003 0.000 0.221 88 N C 1.073 176.603 175.510 0.034 0.000 1.129 88 N CA 0.223 53.297 53.050 0.041 0.000 0.836 88 N CB -0.752 37.739 38.487 0.007 0.000 1.040 88 N HN 0.744 nan 8.380 nan 0.000 0.494 89 E N 0.284 120.501 120.200 0.029 0.000 2.107 89 E HA 0.029 4.377 4.350 -0.003 0.000 0.191 89 E C 0.003 176.499 176.600 -0.173 0.000 0.982 89 E CA 0.721 57.102 56.400 -0.030 0.000 0.809 89 E CB 0.362 30.059 29.700 -0.005 0.000 0.756 89 E HN 0.354 nan 8.360 nan 0.000 0.459 90 R N -0.860 119.514 120.500 -0.209 0.000 2.867 90 R HA 0.438 4.777 4.340 -0.003 0.000 0.268 90 R C -0.922 175.195 176.300 -0.306 0.000 1.014 90 R CA -0.721 55.120 56.100 -0.431 0.000 0.946 90 R CB 1.496 31.572 30.300 -0.374 0.000 1.208 90 R HN -0.066 nan 8.270 nan 0.000 0.477 91 F N -1.798 117.959 119.950 -0.322 0.000 2.789 91 F HA 0.741 5.267 4.527 -0.002 0.000 0.319 91 F C -1.020 174.562 175.800 -0.364 0.000 1.168 91 F CA -1.034 56.765 58.000 -0.335 0.000 0.934 91 F CB 1.290 40.013 39.000 -0.461 0.000 1.375 91 F HN 0.585 nan 8.300 nan 0.000 0.480 92 T N -2.876 111.773 114.554 0.158 0.000 2.868 92 T HA 0.498 4.846 4.350 -0.003 0.000 0.306 92 T C -1.390 173.404 174.700 0.157 0.000 1.224 92 T CA -0.841 61.297 62.100 0.062 0.000 1.012 92 T CB 1.446 70.336 68.868 0.036 0.000 1.221 92 T HN 0.862 nan 8.240 nan 0.000 0.499 93 H N -0.068 119.135 119.070 0.223 0.000 2.546 93 H HA 0.514 5.068 4.556 -0.002 0.000 0.365 93 H C 0.359 175.745 175.328 0.098 0.000 1.220 93 H CA -0.986 55.157 56.048 0.158 0.000 1.386 93 H CB 0.491 30.296 29.762 0.073 0.000 1.510 93 H HN 0.240 nan 8.280 nan 0.000 0.591 94 L N 2.179 123.542 121.223 0.235 0.000 2.468 94 L HA 0.097 4.435 4.340 -0.003 0.000 0.253 94 L C -1.261 175.669 176.870 0.100 0.000 1.237 94 L CA -1.330 53.588 54.840 0.129 0.000 0.823 94 L CB -0.730 41.387 42.059 0.098 0.000 1.124 94 L HN 0.704 nan 8.230 nan 0.000 0.504 95 P HA 0.000 nan 4.420 nan 0.000 0.216 95 P CA 0.000 63.128 63.100 0.047 0.000 0.800 95 P CB 0.000 31.721 31.700 0.034 0.000 0.726