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 1km9_1_A DATA FIRST_RESID 2 DATA SEQUENCE NWATFQQKHI INTPIINcNT IMDNNIYIVG GQcKRVNTFI ISSATTVKAI DATA SEQUENCE cTGVINMNVL STTRFQLNTc TRTSITPRPc PYSSRTETNY IcVKcENQYP DATA SEQUENCE VHFAGIGRcP 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.598 175.510 0.147 0.000 1.280 2 N CA 0.000 53.064 53.050 0.023 0.000 0.885 2 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 3 W N 0.429 121.658 121.300 -0.119 0.000 2.338 3 W HA -0.150 4.506 4.660 -0.006 0.000 0.304 3 W C 1.560 178.116 176.519 0.061 0.000 1.212 3 W CA 2.086 59.412 57.345 -0.033 0.000 1.264 3 W CB -0.294 29.069 29.460 -0.162 0.000 1.142 3 W HN 0.739 nan 8.180 nan 0.000 0.512 4 A N 0.392 123.172 122.820 -0.066 0.000 1.902 4 A HA -0.213 4.101 4.320 -0.010 0.000 0.217 4 A C 1.841 179.338 177.584 -0.146 0.000 1.181 4 A CA 2.488 54.406 52.037 -0.198 0.000 0.623 4 A CB -1.301 17.635 19.000 -0.106 0.000 0.818 4 A HN 0.326 nan 8.150 nan 0.000 0.443 5 T N -1.082 113.442 114.554 -0.050 0.000 2.857 5 T HA -0.058 4.286 4.350 -0.010 0.000 0.266 5 T C 1.592 176.286 174.700 -0.010 0.000 1.048 5 T CA 1.291 63.362 62.100 -0.047 0.000 1.139 5 T CB -0.357 68.496 68.868 -0.024 0.000 0.874 5 T HN 0.469 nan 8.240 nan 0.000 0.455 6 F N 2.085 122.010 119.950 -0.043 0.000 2.126 6 F HA -0.142 4.380 4.527 -0.007 0.000 0.299 6 F C 2.435 178.230 175.800 -0.009 0.000 1.096 6 F CA 1.366 59.420 58.000 0.091 0.000 1.255 6 F CB -0.361 38.774 39.000 0.226 0.000 0.997 6 F HN 0.128 nan 8.300 nan 0.000 0.479 7 Q N -0.203 119.569 119.800 -0.047 0.000 2.050 7 Q HA -0.296 4.038 4.340 -0.010 0.000 0.202 7 Q C 2.344 178.243 176.000 -0.168 0.000 0.980 7 Q CA 1.997 57.668 55.803 -0.220 0.000 0.840 7 Q CB -0.502 27.938 28.738 -0.497 0.000 0.898 7 Q HN 0.587 nan 8.270 nan 0.000 0.424 8 Q N 0.957 120.654 119.800 -0.172 0.000 2.096 8 Q HA -0.198 4.136 4.340 -0.010 0.000 0.204 8 Q C 1.672 177.580 176.000 -0.154 0.000 0.982 8 Q CA 1.427 57.143 55.803 -0.145 0.000 0.850 8 Q CB 0.157 28.802 28.738 -0.154 0.000 0.901 8 Q HN 0.214 nan 8.270 nan 0.000 0.422 9 K N -1.286 118.947 120.400 -0.278 0.000 2.167 9 K HA -0.077 4.237 4.320 -0.010 0.000 0.203 9 K C 1.542 177.733 176.600 -0.682 0.000 1.052 9 K CA 0.986 57.005 56.287 -0.446 0.000 0.956 9 K CB 0.183 32.287 32.500 -0.659 0.000 0.735 9 K HN 0.378 nan 8.250 nan 0.000 0.451 10 H N -1.133 117.740 119.070 -0.328 0.000 3.091 10 H HA 0.245 4.796 4.556 -0.009 0.000 0.249 10 H C 0.295 175.576 175.328 -0.078 0.000 0.985 10 H CA -0.040 55.773 56.048 -0.392 0.000 1.177 10 H CB 0.989 30.281 29.762 -0.783 0.000 1.456 10 H HN -0.033 nan 8.280 nan 0.000 0.467 11 I N 3.933 124.543 120.570 0.067 0.000 2.304 11 I HA 0.234 4.398 4.170 -0.010 0.000 0.291 11 I C 0.294 176.474 176.117 0.106 0.000 1.018 11 I CA -0.352 61.020 61.300 0.120 0.000 1.260 11 I CB 1.002 39.067 38.000 0.108 0.000 1.390 11 I HN 0.052 nan 8.210 nan 0.000 0.475 12 I N 2.899 123.536 120.570 0.112 0.000 3.206 12 I HA 0.563 4.727 4.170 -0.010 0.000 0.313 12 I C -0.016 176.123 176.117 0.036 0.000 1.103 12 I CA -0.918 60.404 61.300 0.037 0.000 0.985 12 I CB 2.087 40.058 38.000 -0.048 0.000 1.240 12 I HN 0.458 nan 8.210 nan 0.000 0.464 13 N N -0.273 118.428 118.700 0.002 0.000 2.205 13 N HA 0.155 4.889 4.740 -0.010 0.000 0.201 13 N C -0.051 175.458 175.510 -0.001 0.000 1.128 13 N CA -0.134 52.923 53.050 0.012 0.000 0.867 13 N CB 0.756 39.247 38.487 0.007 0.000 0.996 13 N HN 0.757 nan 8.380 nan 0.000 0.503 14 T N 0.096 114.635 114.554 -0.025 0.000 2.993 14 T HA 0.350 4.694 4.350 -0.010 0.000 0.312 14 T C -2.493 172.179 174.700 -0.046 0.000 1.115 14 T CA -1.533 60.549 62.100 -0.031 0.000 1.027 14 T CB 1.879 70.721 68.868 -0.044 0.000 1.116 14 T HN -0.160 nan 8.240 nan 0.000 0.464 15 P HA 0.171 nan 4.420 nan 0.000 0.231 15 P C 0.436 177.708 177.300 -0.048 0.000 1.168 15 P CA 0.112 63.197 63.100 -0.025 0.000 0.779 15 P CB 0.160 31.859 31.700 -0.000 0.000 0.844 16 I N 3.213 123.752 120.570 -0.053 0.000 2.329 16 I HA 0.194 4.358 4.170 -0.010 0.000 0.295 16 I C 0.909 176.972 176.117 -0.090 0.000 1.109 16 I CA -0.595 60.671 61.300 -0.057 0.000 1.297 16 I CB -0.817 37.157 38.000 -0.043 0.000 1.433 16 I HN -0.001 nan 8.210 nan 0.000 0.509 17 I N 3.008 123.514 120.570 -0.107 0.000 2.994 17 I HA 0.548 4.712 4.170 -0.010 0.000 0.306 17 I C -0.372 175.675 176.117 -0.116 0.000 1.195 17 I CA -0.944 60.267 61.300 -0.150 0.000 1.001 17 I CB 2.574 40.412 38.000 -0.271 0.000 1.244 17 I HN 0.210 nan 8.210 nan 0.000 0.437 18 N N 3.304 121.935 118.700 -0.116 0.000 2.527 18 N HA 0.231 4.965 4.740 -0.010 0.000 0.236 18 N C 0.532 175.985 175.510 -0.095 0.000 0.999 18 N CA -0.312 52.692 53.050 -0.077 0.000 0.935 18 N CB 1.215 39.668 38.487 -0.058 0.000 1.132 18 N HN 0.865 nan 8.380 nan 0.000 0.511 19 c N 2.737 121.293 118.600 -0.075 0.000 2.403 19 c HA -0.107 4.457 4.570 -0.010 0.000 0.277 19 c C 2.301 176.336 174.090 -0.093 0.000 1.248 19 c CA 0.470 56.743 56.329 -0.095 0.000 1.762 19 c CB -0.804 41.701 42.510 -0.009 0.000 2.014 19 c HN 0.718 nan 8.230 nan 0.000 0.486 20 N N -0.172 118.537 118.700 0.014 0.000 2.166 20 N HA -0.131 4.603 4.740 -0.010 0.000 0.186 20 N C 1.847 177.367 175.510 0.017 0.000 1.019 20 N CA 1.896 54.990 53.050 0.073 0.000 0.856 20 N CB -0.624 37.909 38.487 0.077 0.000 0.993 20 N HN 0.548 nan 8.380 nan 0.000 0.426 21 T N 0.561 115.101 114.554 -0.024 0.000 2.976 21 T HA 0.183 4.527 4.350 -0.010 0.000 0.257 21 T C 1.878 176.552 174.700 -0.044 0.000 1.051 21 T CA -0.127 61.957 62.100 -0.025 0.000 1.141 21 T CB 0.052 68.902 68.868 -0.031 0.000 0.881 21 T HN 0.105 nan 8.240 nan 0.000 0.461 22 I N 0.742 121.255 120.570 -0.095 0.000 2.493 22 I HA -0.063 4.101 4.170 -0.010 0.000 0.254 22 I C 1.663 177.773 176.117 -0.013 0.000 1.160 22 I CA 0.988 62.230 61.300 -0.096 0.000 1.445 22 I CB 0.023 37.867 38.000 -0.261 0.000 1.086 22 I HN 0.247 nan 8.210 nan 0.000 0.433 23 M N -0.495 119.014 119.600 -0.151 0.000 2.558 23 M HA -0.010 4.464 4.480 -0.010 0.000 0.255 23 M C 0.448 176.784 176.300 0.060 0.000 1.113 23 M CA 0.630 55.788 55.300 -0.235 0.000 1.097 23 M CB -1.317 30.778 32.600 -0.843 0.000 1.426 23 M HN 0.094 nan 8.290 nan 0.000 0.488 24 D N 2.459 122.895 120.400 0.060 0.000 2.551 24 D HA 0.129 4.763 4.640 -0.010 0.000 0.223 24 D C -0.583 175.769 176.300 0.087 0.000 1.144 24 D CA 0.200 54.252 54.000 0.086 0.000 1.025 24 D CB -0.386 40.448 40.800 0.056 0.000 1.085 24 D HN 0.281 nan 8.370 nan 0.000 0.506 25 N N 1.403 120.179 118.700 0.127 0.000 2.324 25 N HA 0.138 4.872 4.740 -0.010 0.000 0.285 25 N C 0.581 176.088 175.510 -0.005 0.000 1.076 25 N CA -0.737 52.339 53.050 0.044 0.000 0.864 25 N CB 0.870 39.376 38.487 0.031 0.000 1.632 25 N HN -0.095 nan 8.380 nan 0.000 0.478 26 N N 2.034 120.706 118.700 -0.046 0.000 2.258 26 N HA -0.158 4.576 4.740 -0.010 0.000 0.187 26 N C 1.403 176.847 175.510 -0.110 0.000 1.012 26 N CA 0.826 53.846 53.050 -0.051 0.000 0.870 26 N CB -0.128 38.330 38.487 -0.049 0.000 0.977 26 N HN 0.645 nan 8.380 nan 0.000 0.434 27 I N -0.001 120.420 120.570 -0.249 0.000 2.700 27 I HA -0.242 3.922 4.170 -0.010 0.000 0.261 27 I C 0.540 176.401 176.117 -0.425 0.000 1.219 27 I CA 1.086 62.154 61.300 -0.388 0.000 1.463 27 I CB 0.058 37.712 38.000 -0.576 0.000 1.092 27 I HN 0.034 nan 8.210 nan 0.000 0.452 28 Y N 0.004 120.278 120.300 -0.042 0.000 2.507 28 Y HA 0.303 4.846 4.550 -0.011 0.000 0.254 28 Y C 0.297 176.202 175.900 0.008 0.000 1.171 28 Y CA -0.739 57.339 58.100 -0.037 0.000 1.238 28 Y CB 0.093 38.516 38.460 -0.062 0.000 1.148 28 Y HN -0.096 nan 8.280 nan 0.000 0.525 29 I N 1.916 122.548 120.570 0.104 0.000 2.282 29 I HA 0.181 4.344 4.170 -0.010 0.000 0.290 29 I C -0.287 175.865 176.117 0.057 0.000 1.090 29 I CA -0.728 60.623 61.300 0.084 0.000 1.231 29 I CB 0.222 38.256 38.000 0.056 0.000 1.434 29 I HN -0.264 nan 8.210 nan 0.000 0.487 30 V N 4.970 124.925 119.914 0.068 0.000 2.370 30 V HA 0.542 4.656 4.120 -0.010 0.000 0.279 30 V C 1.159 177.277 176.094 0.041 0.000 1.029 30 V CA -0.337 61.994 62.300 0.052 0.000 0.870 30 V CB 0.967 32.828 31.823 0.064 0.000 0.984 30 V HN 1.016 nan 8.190 nan 0.000 0.451 31 G N 3.741 112.559 108.800 0.031 0.000 2.203 31 G HA2 0.007 3.961 3.960 -0.010 0.000 0.263 31 G HA3 0.007 3.961 3.960 -0.010 0.000 0.263 31 G C 1.110 176.024 174.900 0.023 0.000 1.012 31 G CA 0.589 45.703 45.100 0.024 0.000 0.749 31 G HN 2.280 nan 8.290 nan 0.000 0.512 32 G N -1.746 107.070 108.800 0.026 0.000 2.176 32 G HA2 -0.155 3.799 3.960 -0.010 0.000 0.253 32 G HA3 -0.155 3.799 3.960 -0.010 0.000 0.253 32 G C 0.107 175.025 174.900 0.030 0.000 0.979 32 G CA 1.327 46.442 45.100 0.024 0.000 0.641 32 G HN 1.605 nan 8.290 nan 0.000 0.530 33 Q N 0.001 119.824 119.800 0.038 0.000 2.375 33 Q HA 0.541 4.875 4.340 -0.010 0.000 0.271 33 Q C 0.962 177.003 176.000 0.068 0.000 1.074 33 Q CA -0.554 55.275 55.803 0.042 0.000 0.808 33 Q CB 1.719 30.475 28.738 0.030 0.000 1.327 33 Q HN 0.900 nan 8.270 nan 0.000 0.441 34 c N 2.289 120.938 118.600 0.081 0.000 2.633 34 c HA 0.269 4.833 4.570 -0.010 0.000 0.415 34 c C 0.551 174.730 174.090 0.147 0.000 1.393 34 c CA -0.741 55.675 56.329 0.145 0.000 1.700 34 c CB -0.841 41.770 42.510 0.169 0.000 2.541 34 c HN 0.892 nan 8.230 nan 0.000 0.603 35 K N 2.536 123.051 120.400 0.191 0.000 2.527 35 K HA -0.050 4.264 4.320 -0.010 0.000 0.278 35 K C 1.520 178.225 176.600 0.173 0.000 0.981 35 K CA 0.082 56.464 56.287 0.158 0.000 1.009 35 K CB 0.399 32.990 32.500 0.152 0.000 0.895 35 K HN 0.926 nan 8.250 nan 0.000 0.493 36 R N 2.261 122.820 120.500 0.099 0.000 2.073 36 R HA -0.018 4.316 4.340 -0.010 0.000 0.229 36 R C 0.161 176.530 176.300 0.115 0.000 1.120 36 R CA 1.159 57.298 56.100 0.065 0.000 0.967 36 R CB 0.321 30.640 30.300 0.030 0.000 0.862 36 R HN 0.438 nan 8.270 nan 0.000 0.436 37 V N 0.037 120.005 119.914 0.091 0.000 3.012 37 V HA 0.445 4.558 4.120 -0.010 0.000 0.307 37 V C -2.124 173.926 176.094 -0.072 0.000 1.166 37 V CA -0.912 61.415 62.300 0.044 0.000 0.974 37 V CB 2.176 34.017 31.823 0.030 0.000 1.040 37 V HN 0.391 nan 8.190 nan 0.000 0.428 38 N N 2.006 120.575 118.700 -0.218 0.000 2.503 38 N HA 0.565 5.299 4.740 -0.010 0.000 0.287 38 N C -1.262 173.902 175.510 -0.576 0.000 1.096 38 N CA -0.239 52.546 53.050 -0.442 0.000 0.936 38 N CB 2.367 40.388 38.487 -0.775 0.000 1.570 38 N HN 0.706 nan 8.380 nan 0.000 0.504 39 T N 3.248 117.418 114.554 -0.641 0.000 2.767 39 T HA 0.430 4.774 4.350 -0.010 0.000 0.288 39 T C -0.685 173.614 174.700 -0.668 0.000 0.963 39 T CA 0.020 61.725 62.100 -0.657 0.000 1.019 39 T CB 0.010 68.307 68.868 -0.952 0.000 0.923 39 T HN 0.234 nan 8.240 nan 0.000 0.468 40 F N 2.635 122.454 119.950 -0.218 0.000 2.421 40 F HA 0.540 5.061 4.527 -0.009 0.000 0.337 40 F C 0.428 176.182 175.800 -0.077 0.000 1.105 40 F CA -1.192 56.728 58.000 -0.134 0.000 1.049 40 F CB 0.862 39.791 39.000 -0.119 0.000 1.139 40 F HN 0.355 nan 8.300 nan 0.000 0.479 41 I N 4.872 125.533 120.570 0.153 0.000 2.330 41 I HA 0.290 4.454 4.170 -0.010 0.000 0.289 41 I C -0.745 175.486 176.117 0.190 0.000 1.001 41 I CA -0.600 60.796 61.300 0.161 0.000 1.193 41 I CB 1.197 39.281 38.000 0.140 0.000 1.345 41 I HN 0.338 nan 8.210 nan 0.000 0.461 42 I N 6.247 126.927 120.570 0.183 0.000 2.269 42 I HA 0.294 4.458 4.170 -0.010 0.000 0.293 42 I C 0.391 176.623 176.117 0.191 0.000 1.106 42 I CA 0.657 62.046 61.300 0.148 0.000 1.248 42 I CB 0.261 38.321 38.000 0.099 0.000 1.444 42 I HN 0.580 nan 8.210 nan 0.000 0.497 43 S N 3.581 119.404 115.700 0.205 0.000 2.615 43 S HA 0.612 5.076 4.470 -0.010 0.000 0.268 43 S C -0.548 174.177 174.600 0.208 0.000 1.146 43 S CA -0.606 57.739 58.200 0.242 0.000 0.818 43 S CB 0.970 64.427 63.200 0.428 0.000 1.111 43 S HN 0.515 nan 8.310 nan 0.000 0.465 44 S N 1.649 117.468 115.700 0.200 0.000 2.580 44 S HA 0.625 5.089 4.470 -0.010 0.000 0.274 44 S C 1.491 176.238 174.600 0.245 0.000 1.329 44 S CA -0.108 58.200 58.200 0.179 0.000 1.036 44 S CB 0.987 64.274 63.200 0.145 0.000 0.919 44 S HN 1.502 nan 8.310 nan 0.000 0.515 45 A N 2.676 125.641 122.820 0.243 0.000 1.933 45 A HA -0.032 4.282 4.320 -0.010 0.000 0.218 45 A C 2.236 180.081 177.584 0.434 0.000 1.175 45 A CA 2.049 54.304 52.037 0.364 0.000 0.628 45 A CB -1.884 17.298 19.000 0.304 0.000 0.814 45 A HN 0.906 nan 8.150 nan 0.000 0.444 46 T N 0.129 114.862 114.554 0.298 0.000 2.699 46 T HA -0.163 4.181 4.350 -0.010 0.000 0.268 46 T C 1.955 176.767 174.700 0.186 0.000 1.036 46 T CA 2.103 64.332 62.100 0.216 0.000 1.147 46 T CB -0.658 68.299 68.868 0.148 0.000 0.862 46 T HN 0.599 nan 8.240 nan 0.000 0.446 47 T N 1.609 116.299 114.554 0.227 0.000 2.821 47 T HA -0.043 4.301 4.350 -0.010 0.000 0.267 47 T C 2.172 177.082 174.700 0.350 0.000 1.046 47 T CA 0.810 63.065 62.100 0.258 0.000 1.139 47 T CB -0.399 68.638 68.868 0.282 0.000 0.871 47 T HN 0.205 nan 8.240 nan 0.000 0.454 48 V N 1.514 121.645 119.914 0.361 0.000 2.379 48 V HA -0.079 4.035 4.120 -0.010 0.000 0.245 48 V C 2.488 178.623 176.094 0.068 0.000 1.044 48 V CA 1.379 63.824 62.300 0.242 0.000 1.036 48 V CB -0.510 31.511 31.823 0.330 0.000 0.664 48 V HN 0.423 nan 8.190 nan 0.000 0.453 49 K N 0.919 121.327 120.400 0.013 0.000 2.103 49 K HA -0.175 4.139 4.320 -0.010 0.000 0.207 49 K C 2.068 178.505 176.600 -0.272 0.000 1.048 49 K CA 1.554 57.607 56.287 -0.391 0.000 0.930 49 K CB -0.324 31.878 32.500 -0.497 0.000 0.716 49 K HN 0.423 nan 8.250 nan 0.000 0.444 50 A N 1.178 123.939 122.820 -0.098 0.000 2.125 50 A HA -0.095 4.218 4.320 -0.010 0.000 0.219 50 A C 1.906 179.454 177.584 -0.061 0.000 1.156 50 A CA 1.104 53.098 52.037 -0.072 0.000 0.671 50 A CB -0.550 18.453 19.000 0.006 0.000 0.794 50 A HN 0.384 nan 8.150 nan 0.000 0.459 51 I N -1.041 119.506 120.570 -0.039 0.000 2.454 51 I HA -0.263 3.901 4.170 -0.010 0.000 0.254 51 I C 1.520 177.578 176.117 -0.099 0.000 1.156 51 I CA 0.803 62.086 61.300 -0.029 0.000 1.433 51 I CB -0.260 37.729 38.000 -0.018 0.000 1.082 51 I HN 0.338 nan 8.210 nan 0.000 0.432 52 c N 0.452 118.948 118.600 -0.174 0.000 2.791 52 c HA 0.117 4.681 4.570 -0.010 0.000 0.270 52 c C 1.243 175.209 174.090 -0.206 0.000 1.257 52 c CA -0.333 55.876 56.329 -0.200 0.000 1.699 52 c CB -1.356 40.991 42.510 -0.271 0.000 1.904 52 c HN 0.323 nan 8.230 nan 0.000 0.603 53 T N 1.206 115.649 114.554 -0.186 0.000 2.822 53 T HA 0.339 4.683 4.350 -0.010 0.000 0.288 53 T C 1.394 176.015 174.700 -0.132 0.000 0.991 53 T CA 1.591 63.588 62.100 -0.172 0.000 1.176 53 T CB 0.095 68.886 68.868 -0.127 0.000 0.951 53 T HN 0.813 nan 8.240 nan 0.000 0.526 54 G N 2.430 111.149 108.800 -0.135 0.000 2.184 54 G HA2 -0.247 3.707 3.960 -0.010 0.000 0.264 54 G HA3 -0.247 3.707 3.960 -0.010 0.000 0.264 54 G C 0.189 175.037 174.900 -0.087 0.000 0.975 54 G CA -0.007 45.034 45.100 -0.098 0.000 0.642 54 G HN 0.793 nan 8.290 nan 0.000 0.536 55 V N 2.403 122.256 119.914 -0.102 0.000 2.383 55 V HA 0.412 4.526 4.120 -0.010 0.000 0.275 55 V C 1.517 177.565 176.094 -0.076 0.000 1.036 55 V CA -0.734 61.517 62.300 -0.082 0.000 0.889 55 V CB 1.384 33.154 31.823 -0.087 0.000 0.985 55 V HN 0.138 nan 8.190 nan 0.000 0.459 56 I N 2.626 123.165 120.570 -0.052 0.000 2.585 56 I HA 0.126 4.290 4.170 -0.010 0.000 0.254 56 I C 0.946 177.050 176.117 -0.021 0.000 1.129 56 I CA 1.089 62.368 61.300 -0.035 0.000 1.455 56 I CB -0.241 37.744 38.000 -0.025 0.000 1.111 56 I HN 0.706 nan 8.210 nan 0.000 0.433 57 N N 1.076 119.763 118.700 -0.022 0.000 2.932 57 N HA 0.300 5.034 4.740 -0.010 0.000 0.242 57 N C -1.371 174.130 175.510 -0.015 0.000 1.351 57 N CA 0.067 53.110 53.050 -0.010 0.000 0.785 57 N CB 1.385 39.871 38.487 -0.001 0.000 1.501 57 N HN 0.054 nan 8.380 nan 0.000 0.584 58 M N 1.465 121.053 119.600 -0.021 0.000 2.660 58 M HA 0.297 4.771 4.480 -0.010 0.000 0.281 58 M C -1.712 174.568 176.300 -0.034 0.000 1.131 58 M CA -0.642 54.643 55.300 -0.025 0.000 0.858 58 M CB 1.376 33.957 32.600 -0.032 0.000 1.732 58 M HN 0.109 nan 8.290 nan 0.000 0.516 59 N N 1.788 120.467 118.700 -0.034 0.000 2.488 59 N HA 0.498 5.232 4.740 -0.010 0.000 0.274 59 N C -1.435 174.040 175.510 -0.059 0.000 1.111 59 N CA -0.040 52.981 53.050 -0.048 0.000 0.974 59 N CB 1.465 39.926 38.487 -0.045 0.000 1.089 59 N HN 0.358 nan 8.380 nan 0.000 0.465 60 V N 2.611 122.481 119.914 -0.075 0.000 2.656 60 V HA 0.330 4.444 4.120 -0.010 0.000 0.307 60 V C -0.188 175.863 176.094 -0.072 0.000 1.051 60 V CA -0.953 61.305 62.300 -0.070 0.000 0.893 60 V CB 2.126 33.907 31.823 -0.071 0.000 0.999 60 V HN 0.425 nan 8.190 nan 0.000 0.426 61 L N 4.762 125.951 121.223 -0.057 0.000 2.276 61 L HA 0.585 4.919 4.340 -0.010 0.000 0.286 61 L C 0.746 177.615 176.870 -0.002 0.000 1.061 61 L CA 0.419 55.234 54.840 -0.042 0.000 0.807 61 L CB 1.625 43.646 42.059 -0.063 0.000 1.177 61 L HN 0.883 nan 8.230 nan 0.000 0.429 62 S N 2.189 117.939 115.700 0.084 0.000 2.568 62 S HA 0.082 4.546 4.470 -0.010 0.000 0.282 62 S C 0.920 175.621 174.600 0.168 0.000 1.338 62 S CA 0.116 58.434 58.200 0.197 0.000 1.045 62 S CB 0.690 64.159 63.200 0.447 0.000 0.873 62 S HN 0.765 nan 8.310 nan 0.000 0.516 63 T N 1.620 116.258 114.554 0.140 0.000 2.978 63 T HA 0.085 4.428 4.350 -0.010 0.000 0.262 63 T C 1.054 175.885 174.700 0.218 0.000 1.063 63 T CA 1.261 63.404 62.100 0.072 0.000 1.140 63 T CB -0.364 68.526 68.868 0.038 0.000 0.886 63 T HN 0.966 nan 8.240 nan 0.000 0.470 64 T N 0.306 115.012 114.554 0.253 0.000 2.952 64 T HA 0.624 4.968 4.350 -0.010 0.000 0.286 64 T C -0.277 174.509 174.700 0.143 0.000 1.024 64 T CA -1.110 61.083 62.100 0.154 0.000 1.029 64 T CB 1.695 70.498 68.868 -0.109 0.000 1.094 64 T HN 0.025 nan 8.240 nan 0.000 0.515 65 R N 0.245 120.665 120.500 -0.132 0.000 2.457 65 R HA 0.621 4.955 4.340 -0.010 0.000 0.284 65 R C -1.015 175.127 176.300 -0.264 0.000 1.024 65 R CA -0.487 55.479 56.100 -0.223 0.000 1.025 65 R CB 0.667 30.758 30.300 -0.348 0.000 1.063 65 R HN 0.519 nan 8.270 nan 0.000 0.493 66 F N 0.029 119.971 119.950 -0.013 0.000 2.579 66 F HA 0.259 4.779 4.527 -0.011 0.000 0.324 66 F C 0.132 175.951 175.800 0.032 0.000 1.058 66 F CA -1.052 56.975 58.000 0.045 0.000 0.944 66 F CB 1.494 40.560 39.000 0.110 0.000 1.245 66 F HN 0.105 nan 8.300 nan 0.000 0.477 67 Q N 2.715 122.654 119.800 0.232 0.000 2.279 67 Q HA 0.565 4.898 4.340 -0.010 0.000 0.256 67 Q C -0.924 175.177 176.000 0.168 0.000 0.937 67 Q CA -0.084 55.805 55.803 0.142 0.000 0.933 67 Q CB 1.373 30.172 28.738 0.101 0.000 1.189 67 Q HN 0.547 nan 8.270 nan 0.000 0.417 68 L N 1.937 123.235 121.223 0.125 0.000 2.350 68 L HA 0.589 4.923 4.340 -0.010 0.000 0.260 68 L C -0.090 176.829 176.870 0.082 0.000 1.015 68 L CA -0.967 53.940 54.840 0.112 0.000 0.821 68 L CB 2.012 44.139 42.059 0.112 0.000 1.370 68 L HN 0.427 nan 8.230 nan 0.000 0.416 69 N N 0.210 118.963 118.700 0.089 0.000 2.533 69 N HA 0.350 5.083 4.740 -0.010 0.000 0.289 69 N C -1.621 173.951 175.510 0.103 0.000 1.103 69 N CA -0.225 52.877 53.050 0.085 0.000 0.877 69 N CB 2.188 40.720 38.487 0.075 0.000 1.419 69 N HN 0.556 nan 8.380 nan 0.000 0.517 70 T N 2.425 117.008 114.554 0.049 0.000 2.794 70 T HA 0.415 4.758 4.350 -0.010 0.000 0.280 70 T C -0.248 174.472 174.700 0.034 0.000 0.987 70 T CA -0.139 61.962 62.100 0.001 0.000 0.993 70 T CB 0.533 69.389 68.868 -0.020 0.000 0.939 70 T HN 0.446 nan 8.240 nan 0.000 0.449 71 c N 3.613 122.218 118.600 0.008 0.000 2.273 71 c HA 0.652 5.216 4.570 -0.010 0.000 0.328 71 c C 0.727 174.908 174.090 0.152 0.000 1.275 71 c CA -0.663 55.696 56.329 0.050 0.000 1.704 71 c CB -0.021 42.432 42.510 -0.095 0.000 2.326 71 c HN 0.856 nan 8.230 nan 0.000 0.517 72 T N 3.387 118.078 114.554 0.227 0.000 2.792 72 T HA 0.338 4.682 4.350 -0.010 0.000 0.280 72 T C 0.002 174.766 174.700 0.106 0.000 0.990 72 T CA -0.454 61.754 62.100 0.181 0.000 0.960 72 T CB 0.838 69.747 68.868 0.069 0.000 0.939 72 T HN 0.660 nan 8.240 nan 0.000 0.439 73 R N 2.103 122.530 120.500 -0.122 0.000 2.484 73 R HA 0.087 4.421 4.340 -0.010 0.000 0.293 73 R C 1.477 177.614 176.300 -0.272 0.000 1.023 73 R CA 0.391 56.133 56.100 -0.597 0.000 1.037 73 R CB 0.325 30.297 30.300 -0.546 0.000 0.951 73 R HN 0.868 nan 8.270 nan 0.000 0.418 74 T N -0.572 113.830 114.554 -0.253 0.000 3.035 74 T HA 0.024 4.368 4.350 -0.010 0.000 0.259 74 T C 0.428 175.058 174.700 -0.117 0.000 1.078 74 T CA 0.565 62.588 62.100 -0.129 0.000 1.132 74 T CB 0.075 68.891 68.868 -0.086 0.000 0.900 74 T HN 0.548 nan 8.240 nan 0.000 0.480 75 S N -0.478 115.130 115.700 -0.153 0.000 2.542 75 S HA 0.605 5.069 4.470 -0.010 0.000 0.276 75 S C -0.747 173.781 174.600 -0.121 0.000 1.148 75 S CA -0.713 57.422 58.200 -0.108 0.000 0.886 75 S CB 0.595 63.750 63.200 -0.074 0.000 1.109 75 S HN 0.890 nan 8.310 nan 0.000 0.458 76 I N 1.999 122.518 120.570 -0.085 0.000 2.347 76 I HA 0.723 4.887 4.170 -0.010 0.000 0.294 76 I C 0.785 176.873 176.117 -0.049 0.000 1.090 76 I CA 0.408 61.667 61.300 -0.069 0.000 1.314 76 I CB -0.749 37.224 38.000 -0.045 0.000 1.423 76 I HN 1.096 nan 8.210 nan 0.000 0.503 77 T N 3.135 117.661 114.554 -0.047 0.000 2.838 77 T HA 0.795 5.139 4.350 -0.010 0.000 0.292 77 T C -2.986 171.707 174.700 -0.012 0.000 1.113 77 T CA -1.641 60.443 62.100 -0.028 0.000 1.008 77 T CB 1.167 70.017 68.868 -0.030 0.000 1.259 77 T HN 0.464 nan 8.240 nan 0.000 0.520 78 P HA 0.251 nan 4.420 nan 0.000 0.269 78 P C -0.226 177.084 177.300 0.016 0.000 1.209 78 P CA -0.533 62.572 63.100 0.007 0.000 0.776 78 P CB 0.378 32.081 31.700 0.006 0.000 0.876 79 R N 3.139 123.656 120.500 0.028 0.000 2.585 79 R HA 0.117 4.451 4.340 -0.010 0.000 0.275 79 R C -1.949 174.374 176.300 0.038 0.000 1.018 79 R CA -0.895 55.232 56.100 0.044 0.000 1.072 79 R CB -0.516 29.813 30.300 0.048 0.000 0.953 79 R HN 0.367 nan 8.270 nan 0.000 0.419 80 P HA 0.195 nan 4.420 nan 0.000 0.279 80 P C -0.859 176.487 177.300 0.077 0.000 1.239 80 P CA -0.578 62.570 63.100 0.079 0.000 0.789 80 P CB 0.897 32.642 31.700 0.076 0.000 0.933 81 c N 3.904 122.573 118.600 0.114 0.000 2.382 81 c HA 0.520 5.083 4.570 -0.010 0.000 0.363 81 c C -1.951 172.154 174.090 0.025 0.000 1.213 81 c CA -1.112 55.227 56.329 0.016 0.000 2.363 81 c CB 0.555 43.011 42.510 -0.091 0.000 2.397 81 c HN 0.538 nan 8.230 nan 0.000 0.573 82 P HA 0.383 nan 4.420 nan 0.000 0.290 82 P C -1.727 175.452 177.300 -0.203 0.000 1.276 82 P CA 0.020 63.089 63.100 -0.051 0.000 0.808 82 P CB 0.654 32.321 31.700 -0.056 0.000 0.966 83 Y N -0.097 120.194 120.300 -0.015 0.000 2.545 83 Y HA 0.417 4.961 4.550 -0.010 0.000 0.348 83 Y C 0.756 176.647 175.900 -0.015 0.000 1.002 83 Y CA -0.405 57.683 58.100 -0.019 0.000 1.039 83 Y CB 2.299 40.742 38.460 -0.028 0.000 1.271 83 Y HN 0.353 nan 8.280 nan 0.000 0.467 84 S N 0.099 115.888 115.700 0.148 0.000 2.537 84 S HA 0.715 5.179 4.470 -0.010 0.000 0.301 84 S C -0.569 174.081 174.600 0.083 0.000 1.092 84 S CA -0.819 57.430 58.200 0.082 0.000 1.048 84 S CB 1.844 65.070 63.200 0.043 0.000 1.053 84 S HN 0.568 nan 8.310 nan 0.000 0.501 85 S N 1.131 116.863 115.700 0.052 0.000 2.617 85 S HA 0.687 5.151 4.470 -0.010 0.000 0.283 85 S C -0.690 173.930 174.600 0.033 0.000 1.189 85 S CA -0.759 57.465 58.200 0.040 0.000 1.036 85 S CB 0.591 63.803 63.200 0.020 0.000 1.014 85 S HN 0.759 nan 8.310 nan 0.000 0.522 86 R N 2.630 123.151 120.500 0.034 0.000 2.549 86 R HA 0.260 4.594 4.340 -0.010 0.000 0.291 86 R C -1.171 175.149 176.300 0.033 0.000 1.164 86 R CA -0.271 55.847 56.100 0.031 0.000 0.973 86 R CB 1.117 31.437 30.300 0.033 0.000 1.210 86 R HN 0.943 nan 8.270 nan 0.000 0.422 87 T N 0.640 115.212 114.554 0.029 0.000 2.929 87 T HA 0.746 5.090 4.350 -0.010 0.000 0.284 87 T C -0.053 174.667 174.700 0.033 0.000 1.014 87 T CA -0.548 61.572 62.100 0.033 0.000 1.051 87 T CB 2.032 70.915 68.868 0.025 0.000 1.028 87 T HN 0.639 nan 8.240 nan 0.000 0.485 88 E N -0.087 120.137 120.200 0.040 0.000 2.422 88 E HA 0.423 4.767 4.350 -0.010 0.000 0.280 88 E C -1.779 174.844 176.600 0.039 0.000 1.091 88 E CA -1.206 55.215 56.400 0.035 0.000 0.849 88 E CB 0.917 30.640 29.700 0.038 0.000 1.353 88 E HN 0.479 nan 8.360 nan 0.000 0.449 89 T N 1.681 116.244 114.554 0.014 0.000 2.864 89 T HA 0.533 4.877 4.350 -0.010 0.000 0.310 89 T C -0.902 173.763 174.700 -0.058 0.000 1.040 89 T CA -0.668 61.428 62.100 -0.005 0.000 0.977 89 T CB 0.368 69.218 68.868 -0.031 0.000 0.976 89 T HN 0.421 nan 8.240 nan 0.000 0.459 90 N N 0.998 119.675 118.700 -0.039 0.000 2.934 90 N HA 0.360 5.094 4.740 -0.010 0.000 0.253 90 N C -1.499 173.972 175.510 -0.066 0.000 1.466 90 N CA -0.736 52.233 53.050 -0.135 0.000 0.858 90 N CB 1.279 39.772 38.487 0.009 0.000 1.459 90 N HN 0.307 nan 8.380 nan 0.000 0.532 91 Y N 0.722 121.124 120.300 0.169 0.000 2.314 91 Y HA 0.395 4.941 4.550 -0.008 0.000 0.334 91 Y C 0.951 176.946 175.900 0.158 0.000 1.266 91 Y CA -0.251 57.967 58.100 0.196 0.000 1.391 91 Y CB 0.404 38.932 38.460 0.113 0.000 1.306 91 Y HN 0.264 nan 8.280 nan 0.000 0.558 92 I N -0.637 120.093 120.570 0.267 0.000 2.689 92 I HA 0.619 4.782 4.170 -0.010 0.000 0.299 92 I C -1.285 174.752 176.117 -0.134 0.000 1.059 92 I CA -0.923 60.384 61.300 0.012 0.000 1.055 92 I CB 1.912 39.878 38.000 -0.056 0.000 1.243 92 I HN 0.586 nan 8.210 nan 0.000 0.425 93 c N 7.006 125.408 118.600 -0.329 0.000 2.281 93 c HA 0.841 5.405 4.570 -0.010 0.000 0.325 93 c C 0.113 173.948 174.090 -0.425 0.000 1.282 93 c CA -0.155 56.006 56.329 -0.280 0.000 1.640 93 c CB 0.148 42.540 42.510 -0.196 0.000 2.288 93 c HN 0.723 nan 8.230 nan 0.000 0.507 94 V N 3.668 123.424 119.914 -0.264 0.000 2.914 94 V HA 0.669 4.783 4.120 -0.010 0.000 0.314 94 V C -0.631 175.394 176.094 -0.115 0.000 1.084 94 V CA -0.871 61.306 62.300 -0.207 0.000 0.963 94 V CB 1.722 33.423 31.823 -0.203 0.000 1.025 94 V HN 0.813 nan 8.190 nan 0.000 0.432 95 K N 2.469 122.848 120.400 -0.034 0.000 2.316 95 K HA 0.503 4.816 4.320 -0.010 0.000 0.289 95 K C -0.830 175.748 176.600 -0.037 0.000 1.070 95 K CA 0.076 56.368 56.287 0.009 0.000 0.928 95 K CB -0.038 32.542 32.500 0.132 0.000 1.039 95 K HN 0.962 nan 8.250 nan 0.000 0.480 96 c N 4.719 123.286 118.600 -0.055 0.000 2.330 96 c HA 0.506 5.070 4.570 -0.010 0.000 0.344 96 c C -0.679 173.391 174.090 -0.034 0.000 1.273 96 c CA -0.756 55.526 56.329 -0.080 0.000 1.879 96 c CB 0.228 42.676 42.510 -0.104 0.000 2.376 96 c HN 0.703 nan 8.230 nan 0.000 0.534 97 E N 2.386 122.577 120.200 -0.016 0.000 2.255 97 E HA 0.189 4.533 4.350 -0.010 0.000 0.256 97 E C -0.245 176.384 176.600 0.048 0.000 0.887 97 E CA -0.289 56.124 56.400 0.021 0.000 0.782 97 E CB 1.084 30.810 29.700 0.043 0.000 1.214 97 E HN 0.689 nan 8.360 nan 0.000 0.417 98 N N 3.253 121.964 118.700 0.018 0.000 2.725 98 N HA -0.265 4.469 4.740 -0.010 0.000 0.251 98 N C -0.637 174.855 175.510 -0.031 0.000 1.031 98 N CA 1.411 54.476 53.050 0.024 0.000 0.720 98 N CB -0.964 37.573 38.487 0.084 0.000 0.930 98 N HN 0.708 nan 8.380 nan 0.000 0.543 99 Q N -3.293 116.423 119.800 -0.139 0.000 2.503 99 Q HA -0.279 4.055 4.340 -0.010 0.000 0.267 99 Q C -1.133 174.525 176.000 -0.571 0.000 1.030 99 Q CA 1.233 56.842 55.803 -0.324 0.000 1.041 99 Q CB -1.733 26.779 28.738 -0.376 0.000 1.406 99 Q HN 0.663 nan 8.270 nan 0.000 0.524 100 Y N -1.016 119.123 120.300 -0.267 0.000 2.406 100 Y HA 0.413 4.957 4.550 -0.010 0.000 0.340 100 Y C -2.292 173.398 175.900 -0.351 0.000 0.975 100 Y CA -2.550 55.312 58.100 -0.397 0.000 1.056 100 Y CB 1.768 40.060 38.460 -0.281 0.000 1.210 100 Y HN -0.182 nan 8.280 nan 0.000 0.448 101 P HA 0.085 nan 4.420 nan 0.000 0.276 101 P C 0.336 177.428 177.300 -0.347 0.000 1.243 101 P CA 0.100 62.918 63.100 -0.470 0.000 0.768 101 P CB 0.929 32.122 31.700 -0.846 0.000 0.856 102 V N 0.089 119.893 119.914 -0.184 0.000 3.548 102 V HA 0.366 4.480 4.120 -0.010 0.000 0.279 102 V C 0.128 176.137 176.094 -0.142 0.000 1.446 102 V CA 0.613 62.860 62.300 -0.088 0.000 1.023 102 V CB -0.419 31.330 31.823 -0.124 0.000 0.820 102 V HN 0.437 nan 8.190 nan 0.000 0.438 103 H N -0.361 118.902 119.070 0.322 0.000 3.046 103 H HA 0.457 5.006 4.556 -0.012 0.000 0.363 103 H C -1.883 173.676 175.328 0.385 0.000 1.203 103 H CA -0.830 55.454 56.048 0.392 0.000 1.169 103 H CB 2.289 32.174 29.762 0.206 0.000 1.851 103 H HN 0.249 nan 8.280 nan 0.000 0.546 104 F N 1.696 121.835 119.950 0.315 0.000 2.411 104 F HA 0.432 4.954 4.527 -0.007 0.000 0.355 104 F C 0.681 176.521 175.800 0.067 0.000 1.117 104 F CA -0.150 57.887 58.000 0.062 0.000 1.139 104 F CB 0.823 39.569 39.000 -0.424 0.000 1.120 104 F HN 0.662 nan 8.300 nan 0.000 0.493 105 A N 3.965 126.605 122.820 -0.300 0.000 2.063 105 A HA 0.655 4.969 4.320 -0.010 0.000 0.211 105 A C 0.826 178.330 177.584 -0.133 0.000 1.177 105 A CA 0.688 52.643 52.037 -0.136 0.000 0.759 105 A CB -0.453 18.474 19.000 -0.120 0.000 0.857 105 A HN 1.098 nan 8.150 nan 0.000 0.468 106 G N -1.438 107.139 108.800 -0.372 0.000 2.325 106 G HA2 0.432 4.386 3.960 -0.010 0.000 0.297 106 G HA3 0.432 4.386 3.960 -0.010 0.000 0.297 106 G C -1.470 173.393 174.900 -0.061 0.000 1.448 106 G CA -0.738 44.325 45.100 -0.061 0.000 0.838 106 G HN 0.202 nan 8.290 nan 0.000 0.579 107 I N 0.961 121.619 120.570 0.147 0.000 2.493 107 I HA 0.572 4.736 4.170 -0.010 0.000 0.298 107 I C 1.391 177.587 176.117 0.132 0.000 0.998 107 I CA 0.559 61.968 61.300 0.182 0.000 1.137 107 I CB 1.665 39.799 38.000 0.223 0.000 1.310 107 I HN 1.538 nan 8.210 nan 0.000 0.445 108 G N 5.271 114.172 108.800 0.168 0.000 2.550 108 G HA2 -0.277 3.677 3.960 -0.010 0.000 0.233 108 G HA3 -0.277 3.677 3.960 -0.010 0.000 0.233 108 G C 0.294 175.289 174.900 0.159 0.000 1.170 108 G CA 0.630 45.849 45.100 0.198 0.000 0.693 108 G HN 0.814 nan 8.290 nan 0.000 0.512 109 R N -1.484 119.064 120.500 0.080 0.000 2.733 109 R HA 0.671 5.005 4.340 -0.010 0.000 0.272 109 R C -0.854 175.442 176.300 -0.007 0.000 1.029 109 R CA -0.456 55.660 56.100 0.028 0.000 0.888 109 R CB 0.355 30.669 30.300 0.023 0.000 1.251 109 R HN 0.296 nan 8.270 nan 0.000 0.464 110 c N 1.611 120.195 118.600 -0.027 0.000 2.466 110 c HA 0.505 5.069 4.570 -0.010 0.000 0.379 110 c C -1.486 172.590 174.090 -0.024 0.000 1.251 110 c CA -0.632 55.672 56.329 -0.042 0.000 2.263 110 c CB 0.266 42.747 42.510 -0.049 0.000 2.511 110 c HN 0.664 nan 8.230 nan 0.000 0.573 111 P HA 0.000 nan 4.420 nan 0.000 0.216 111 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 111 P CB 0.000 31.696 31.700 -0.007 0.000 0.726