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 1t2k_1_A DATA FIRST_RESID 3 DATA SEQUENCE TPKPRILPWL VSQLDLGQLE GVAWVNKSRT RFRIPWKHGL RQDAQQEDFG DATA SEQUENCE IFQAWAEATG AYVPGRDKPD LPTWKRNFRS ALNRKEGLRL AEDRSKDPHD DATA SEQUENCE PHKIYEFVNS 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.688 174.700 -0.020 0.000 1.109 3 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 3 T CB 0.000 68.850 68.868 -0.031 0.000 0.612 4 P HA 0.400 nan 4.420 nan 0.000 0.274 4 P C -0.281 177.009 177.300 -0.016 0.000 1.231 4 P CA -0.689 62.409 63.100 -0.004 0.000 0.790 4 P CB 0.729 32.437 31.700 0.014 0.000 0.951 5 K N 2.542 122.928 120.400 -0.022 0.000 2.379 5 K HA 0.186 4.505 4.320 -0.002 0.000 0.284 5 K C -2.171 174.427 176.600 -0.003 0.000 1.044 5 K CA -1.433 54.823 56.287 -0.052 0.000 0.974 5 K CB -0.116 32.353 32.500 -0.051 0.000 0.962 5 K HN 0.286 nan 8.250 nan 0.000 0.474 6 P HA 0.130 nan 4.420 nan 0.000 0.271 6 P C -1.031 176.404 177.300 0.225 0.000 1.220 6 P CA -0.357 62.805 63.100 0.103 0.000 0.768 6 P CB 0.652 32.394 31.700 0.069 0.000 0.848 7 R N 2.405 123.053 120.500 0.247 0.000 2.490 7 R HA 0.197 4.536 4.340 -0.002 0.000 0.280 7 R C 1.494 177.999 176.300 0.342 0.000 1.077 7 R CA -0.291 55.968 56.100 0.264 0.000 1.065 7 R CB -0.234 30.173 30.300 0.179 0.000 1.003 7 R HN 0.528 nan 8.270 nan 0.000 0.470 8 I N 2.331 123.032 120.570 0.217 0.000 2.286 8 I HA -0.263 3.906 4.170 -0.002 0.000 0.248 8 I C 1.296 177.481 176.117 0.113 0.000 1.115 8 I CA 1.626 62.860 61.300 -0.110 0.000 1.392 8 I CB 0.067 37.675 38.000 -0.653 0.000 1.065 8 I HN 0.628 nan 8.210 nan 0.000 0.418 9 L N 0.818 122.126 121.223 0.141 0.000 2.056 9 L HA -0.118 4.221 4.340 -0.002 0.000 0.207 9 L C -0.399 176.602 176.870 0.219 0.000 1.078 9 L CA 1.328 56.288 54.840 0.200 0.000 0.749 9 L CB -1.896 40.300 42.059 0.228 0.000 0.901 9 L HN 0.191 nan 8.230 nan 0.000 0.433 10 P HA -0.206 nan 4.420 nan 0.000 0.216 10 P C 1.160 178.583 177.300 0.205 0.000 1.153 10 P CA 1.174 64.383 63.100 0.182 0.000 0.844 10 P CB -0.109 31.694 31.700 0.173 0.000 0.787 11 W N 0.178 121.538 121.300 0.100 0.000 2.358 11 W HA -0.134 4.525 4.660 -0.002 0.000 0.303 11 W C 1.965 178.508 176.519 0.039 0.000 1.208 11 W CA 1.142 58.551 57.345 0.106 0.000 1.274 11 W CB -0.814 28.790 29.460 0.240 0.000 1.138 11 W HN -0.202 nan 8.180 nan 0.000 0.515 12 L N 0.327 121.686 121.223 0.227 0.000 2.083 12 L HA -0.181 4.158 4.340 -0.002 0.000 0.209 12 L C 2.036 178.736 176.870 -0.283 0.000 1.083 12 L CA 1.749 56.525 54.840 -0.106 0.000 0.752 12 L CB -0.972 41.098 42.059 0.019 0.000 0.899 12 L HN -0.050 nan 8.230 nan 0.000 0.433 13 V N 0.177 120.045 119.914 -0.077 0.000 2.343 13 V HA -0.255 3.864 4.120 -0.002 0.000 0.247 13 V C 2.814 178.900 176.094 -0.015 0.000 1.051 13 V CA 1.801 64.110 62.300 0.014 0.000 1.036 13 V CB -0.708 31.213 31.823 0.164 0.000 0.654 13 V HN 0.660 nan 8.190 nan 0.000 0.451 14 S N -0.435 115.213 115.700 -0.086 0.000 2.382 14 S HA -0.250 4.219 4.470 -0.002 0.000 0.228 14 S C 1.893 176.373 174.600 -0.201 0.000 1.027 14 S CA 1.055 59.193 58.200 -0.103 0.000 0.991 14 S CB -0.444 62.689 63.200 -0.112 0.000 0.823 14 S HN 0.569 nan 8.310 nan 0.000 0.469 15 Q N 1.371 120.929 119.800 -0.404 0.000 2.124 15 Q HA 0.064 4.403 4.340 -0.002 0.000 0.202 15 Q C 2.323 178.143 176.000 -0.300 0.000 0.977 15 Q CA 1.105 56.638 55.803 -0.450 0.000 0.850 15 Q CB -0.697 27.606 28.738 -0.725 0.000 0.901 15 Q HN 0.583 nan 8.270 nan 0.000 0.429 16 L N 0.844 121.884 121.223 -0.305 0.000 1.961 16 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 16 L C 2.111 179.032 176.870 0.085 0.000 1.072 16 L CA 1.363 56.044 54.840 -0.264 0.000 0.749 16 L CB -0.676 40.989 42.059 -0.657 0.000 0.889 16 L HN 0.133 nan 8.230 nan 0.000 0.432 17 D N 0.373 120.920 120.400 0.245 0.000 2.126 17 D HA -0.213 4.426 4.640 -0.002 0.000 0.190 17 D C 2.290 178.645 176.300 0.092 0.000 1.001 17 D CA 1.518 55.658 54.000 0.233 0.000 0.841 17 D CB -0.360 40.527 40.800 0.144 0.000 0.949 17 D HN 0.309 nan 8.370 nan 0.000 0.446 18 L N 0.118 121.347 121.223 0.010 0.000 2.265 18 L HA -0.024 4.315 4.340 -0.002 0.000 0.215 18 L C 1.587 178.445 176.870 -0.019 0.000 1.117 18 L CA 0.666 55.494 54.840 -0.019 0.000 0.782 18 L CB -1.052 40.970 42.059 -0.061 0.000 0.914 18 L HN 0.082 nan 8.230 nan 0.000 0.441 19 G N 0.849 109.632 108.800 -0.028 0.000 2.421 19 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.300 19 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.300 19 G C 0.737 175.608 174.900 -0.048 0.000 0.974 19 G CA 0.971 46.051 45.100 -0.034 0.000 1.062 19 G HN 0.402 nan 8.290 nan 0.000 0.514 20 Q N -1.090 118.664 119.800 -0.076 0.000 2.165 20 Q HA 0.252 4.591 4.340 -0.002 0.000 0.197 20 Q C 1.439 177.397 176.000 -0.070 0.000 0.952 20 Q CA 0.611 56.376 55.803 -0.063 0.000 0.848 20 Q CB 0.001 28.700 28.738 -0.065 0.000 0.931 20 Q HN 0.556 nan 8.270 nan 0.000 0.470 21 L N 2.388 123.550 121.223 -0.102 0.000 2.410 21 L HA 0.150 4.489 4.340 -0.002 0.000 0.273 21 L C 0.173 176.991 176.870 -0.087 0.000 1.144 21 L CA 0.431 55.210 54.840 -0.101 0.000 0.863 21 L CB 0.433 42.406 42.059 -0.144 0.000 1.140 21 L HN 0.115 nan 8.230 nan 0.000 0.463 22 E N 2.117 122.280 120.200 -0.063 0.000 2.413 22 E HA 0.256 4.605 4.350 -0.002 0.000 0.263 22 E C 1.100 177.667 176.600 -0.055 0.000 1.015 22 E CA 0.740 57.111 56.400 -0.048 0.000 0.916 22 E CB 0.411 30.094 29.700 -0.029 0.000 0.947 22 E HN 0.850 nan 8.360 nan 0.000 0.440 23 G N 1.722 110.496 108.800 -0.044 0.000 2.212 23 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.266 23 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.266 23 G C 0.201 175.078 174.900 -0.038 0.000 0.978 23 G CA 0.234 45.309 45.100 -0.042 0.000 0.632 23 G HN 0.410 nan 8.290 nan 0.000 0.537 24 V N 1.019 120.893 119.914 -0.067 0.000 2.294 24 V HA 0.814 4.933 4.120 -0.002 0.000 0.272 24 V C 0.454 176.474 176.094 -0.123 0.000 1.027 24 V CA 0.335 62.577 62.300 -0.096 0.000 0.823 24 V CB 0.553 32.278 31.823 -0.164 0.000 1.030 24 V HN 1.640 nan 8.190 nan 0.000 0.457 25 A N 4.217 126.975 122.820 -0.104 0.000 2.583 25 A HA 0.676 4.995 4.320 -0.002 0.000 0.292 25 A C -1.588 175.968 177.584 -0.045 0.000 1.045 25 A CA -0.905 51.065 52.037 -0.111 0.000 0.672 25 A CB 0.578 19.585 19.000 0.013 0.000 1.283 25 A HN 0.577 nan 8.150 nan 0.000 0.419 26 W N 0.383 121.762 121.300 0.132 0.000 2.158 26 W HA 0.417 5.076 4.660 -0.002 0.000 0.339 26 W C 0.864 177.458 176.519 0.125 0.000 1.294 26 W CA 0.366 57.816 57.345 0.175 0.000 1.231 26 W CB 0.519 30.065 29.460 0.142 0.000 1.143 26 W HN 0.328 nan 8.180 nan 0.000 0.571 27 V N 1.791 121.915 119.914 0.349 0.000 3.380 27 V HA 0.084 4.203 4.120 -0.002 0.000 0.307 27 V C -0.093 176.116 176.094 0.192 0.000 1.434 27 V CA -0.045 62.383 62.300 0.212 0.000 1.075 27 V CB -0.631 31.288 31.823 0.161 0.000 0.954 27 V HN 0.658 nan 8.190 nan 0.000 0.444 28 N N 1.781 120.632 118.700 0.251 0.000 2.607 28 N HA 0.142 4.881 4.740 -0.002 0.000 0.271 28 N C -0.568 175.020 175.510 0.131 0.000 1.142 28 N CA -0.401 52.751 53.050 0.171 0.000 0.810 28 N CB 1.257 39.850 38.487 0.177 0.000 1.306 28 N HN -0.048 nan 8.380 nan 0.000 0.536 29 K N 1.988 122.432 120.400 0.074 0.000 1.985 29 K HA 0.048 4.367 4.320 -0.002 0.000 0.234 29 K C 0.343 176.915 176.600 -0.046 0.000 1.140 29 K CA 0.173 56.461 56.287 0.001 0.000 1.141 29 K CB -0.767 31.737 32.500 0.007 0.000 1.165 29 K HN 0.690 nan 8.250 nan 0.000 0.301 30 S N 0.537 116.174 115.700 -0.104 0.000 4.266 30 S HA -0.032 4.437 4.470 -0.002 0.000 0.082 30 S C -0.328 174.163 174.600 -0.182 0.000 0.850 30 S CA -0.718 57.413 58.200 -0.115 0.000 0.971 30 S CB -0.467 62.710 63.200 -0.039 0.000 0.764 30 S HN 0.625 nan 8.310 nan 0.000 0.752 31 R N 0.406 120.677 120.500 -0.381 0.000 2.590 31 R HA -0.150 4.189 4.340 -0.002 0.000 0.245 31 R C 0.432 176.655 176.300 -0.127 0.000 0.853 31 R CA 1.143 56.755 56.100 -0.813 0.000 0.659 31 R CB -1.986 27.433 30.300 -1.468 0.000 1.580 31 R HN 0.555 nan 8.270 nan 0.000 0.531 32 T N -0.527 114.228 114.554 0.335 0.000 3.074 32 T HA 0.151 4.500 4.350 -0.002 0.000 0.258 32 T C -0.100 174.913 174.700 0.521 0.000 0.891 32 T CA 0.127 62.494 62.100 0.446 0.000 0.867 32 T CB 0.503 69.501 68.868 0.216 0.000 1.261 32 T HN 0.422 nan 8.240 nan 0.000 0.537 33 R N 1.168 121.963 120.500 0.492 0.000 2.502 33 R HA 0.591 4.930 4.340 -0.002 0.000 0.300 33 R C -1.328 175.171 176.300 0.332 0.000 0.984 33 R CA -0.719 55.525 56.100 0.238 0.000 0.882 33 R CB 1.407 31.783 30.300 0.126 0.000 1.180 33 R HN 0.288 nan 8.270 nan 0.000 0.444 34 F N -0.058 119.966 119.950 0.123 0.000 2.661 34 F HA 0.740 5.267 4.527 -0.001 0.000 0.347 34 F C -0.599 175.221 175.800 0.034 0.000 1.086 34 F CA -1.604 56.361 58.000 -0.057 0.000 1.016 34 F CB 1.097 39.818 39.000 -0.464 0.000 1.368 34 F HN 0.332 nan 8.300 nan 0.000 0.505 35 R N 1.252 121.978 120.500 0.376 0.000 2.533 35 R HA 0.675 5.014 4.340 -0.002 0.000 0.288 35 R C -2.226 174.276 176.300 0.336 0.000 1.039 35 R CA -0.716 55.584 56.100 0.332 0.000 0.909 35 R CB 1.613 32.047 30.300 0.223 0.000 1.195 35 R HN 0.637 nan 8.270 nan 0.000 0.438 36 I N 3.279 124.121 120.570 0.455 0.000 2.378 36 I HA 0.392 4.561 4.170 -0.002 0.000 0.291 36 I C -2.271 174.108 176.117 0.438 0.000 0.992 36 I CA -3.116 58.442 61.300 0.430 0.000 1.154 36 I CB 1.440 39.846 38.000 0.677 0.000 1.315 36 I HN 0.491 nan 8.210 nan 0.000 0.448 37 P HA -0.067 nan 4.420 nan 0.000 0.264 37 P C -0.081 177.361 177.300 0.237 0.000 1.183 37 P CA 0.316 63.508 63.100 0.154 0.000 0.763 37 P CB 0.405 32.084 31.700 -0.035 0.000 0.807 38 W N 4.184 125.561 121.300 0.129 0.000 1.190 38 W HA 0.215 4.874 4.660 -0.002 0.000 0.276 38 W C -0.042 176.523 176.519 0.077 0.000 0.867 38 W CA -0.405 57.029 57.345 0.147 0.000 2.129 38 W CB 0.316 29.881 29.460 0.174 0.000 1.207 38 W HN 0.272 nan 8.180 nan 0.000 0.477 39 K N 1.394 121.890 120.400 0.159 0.000 2.485 39 K HA -0.124 4.195 4.320 -0.002 0.000 0.277 39 K C 0.066 176.806 176.600 0.234 0.000 0.990 39 K CA 0.257 56.666 56.287 0.204 0.000 0.994 39 K CB 0.481 33.100 32.500 0.197 0.000 0.906 39 K HN 0.192 nan 8.250 nan 0.000 0.488 40 H N 2.005 121.195 119.070 0.200 0.000 2.929 40 H HA 0.100 4.655 4.556 -0.002 0.000 0.317 40 H C 0.939 176.427 175.328 0.267 0.000 1.031 40 H CA 0.308 56.483 56.048 0.210 0.000 1.466 40 H CB 0.863 30.718 29.762 0.155 0.000 1.482 40 H HN 0.856 nan 8.280 nan 0.000 0.561 41 G N 4.880 113.969 108.800 0.482 0.000 3.302 41 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.220 41 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.220 41 G C 0.676 175.777 174.900 0.336 0.000 1.297 41 G CA 0.119 45.485 45.100 0.444 0.000 1.213 41 G HN 0.682 nan 8.290 nan 0.000 0.508 42 L N -1.493 119.973 121.223 0.405 0.000 2.948 42 L HA 0.289 4.628 4.340 -0.002 0.000 0.259 42 L C 1.218 178.127 176.870 0.065 0.000 1.136 42 L CA -0.351 54.578 54.840 0.148 0.000 0.959 42 L CB 0.462 42.522 42.059 0.001 0.000 1.370 42 L HN 0.055 nan 8.230 nan 0.000 0.552 43 R N 0.848 121.410 120.500 0.103 0.000 2.484 43 R HA -0.018 4.321 4.340 -0.002 0.000 0.293 43 R C 0.890 177.230 176.300 0.067 0.000 1.023 43 R CA 0.032 56.175 56.100 0.072 0.000 1.037 43 R CB 0.635 31.000 30.300 0.108 0.000 0.951 43 R HN 0.243 nan 8.270 nan 0.000 0.418 44 Q N 1.399 121.223 119.800 0.039 0.000 2.124 44 Q HA -0.157 4.182 4.340 -0.002 0.000 0.202 44 Q C 0.244 176.267 176.000 0.039 0.000 0.977 44 Q CA 1.332 57.152 55.803 0.029 0.000 0.850 44 Q CB 0.093 28.842 28.738 0.018 0.000 0.901 44 Q HN 0.644 nan 8.270 nan 0.000 0.429 45 D N 0.179 120.610 120.400 0.052 0.000 2.600 45 D HA 0.204 4.843 4.640 -0.002 0.000 0.226 45 D C -0.866 175.485 176.300 0.086 0.000 1.119 45 D CA 0.071 54.107 54.000 0.060 0.000 1.051 45 D CB 0.161 40.997 40.800 0.061 0.000 1.106 45 D HN 0.045 nan 8.370 nan 0.000 0.491 46 A N 2.763 125.631 122.820 0.081 0.000 2.359 46 A HA 0.477 4.796 4.320 -0.002 0.000 0.303 46 A C -0.319 177.315 177.584 0.084 0.000 1.066 46 A CA -0.939 51.170 52.037 0.120 0.000 0.730 46 A CB 1.479 20.571 19.000 0.153 0.000 1.211 46 A HN 0.488 nan 8.150 nan 0.000 0.439 47 Q N 1.906 121.773 119.800 0.112 0.000 2.297 47 Q HA 0.403 4.742 4.340 -0.002 0.000 0.268 47 Q C 0.537 176.620 176.000 0.139 0.000 1.045 47 Q CA -1.050 54.806 55.803 0.088 0.000 0.861 47 Q CB 1.162 29.943 28.738 0.072 0.000 1.344 47 Q HN 0.659 nan 8.270 nan 0.000 0.452 48 Q N 1.393 121.257 119.800 0.108 0.000 2.268 48 Q HA -0.319 4.020 4.340 -0.002 0.000 0.210 48 Q C 1.333 177.441 176.000 0.181 0.000 0.988 48 Q CA 2.267 58.168 55.803 0.163 0.000 0.883 48 Q CB -0.598 28.213 28.738 0.121 0.000 0.911 48 Q HN 0.983 nan 8.270 nan 0.000 0.430 49 E N 1.179 121.446 120.200 0.112 0.000 2.208 49 E HA -0.234 4.115 4.350 -0.002 0.000 0.202 49 E C 0.490 177.118 176.600 0.047 0.000 1.014 49 E CA 1.676 58.112 56.400 0.060 0.000 0.819 49 E CB -0.069 29.660 29.700 0.049 0.000 0.735 49 E HN 0.545 nan 8.360 nan 0.000 0.469 50 D N -1.378 119.113 120.400 0.152 0.000 2.340 50 D HA -0.040 4.599 4.640 -0.002 0.000 0.220 50 D C 0.162 176.343 176.300 -0.198 0.000 1.039 50 D CA 0.390 54.432 54.000 0.070 0.000 0.866 50 D CB 0.071 41.014 40.800 0.239 0.000 0.913 50 D HN 0.224 nan 8.370 nan 0.000 0.523 51 F N -0.535 119.341 119.950 -0.123 0.000 2.837 51 F HA 0.274 4.799 4.527 -0.002 0.000 0.328 51 F C 1.916 177.572 175.800 -0.240 0.000 1.173 51 F CA -0.624 57.278 58.000 -0.163 0.000 1.160 51 F CB 0.576 39.690 39.000 0.190 0.000 1.115 51 F HN -0.166 nan 8.300 nan 0.000 0.512 52 G N 0.960 109.667 108.800 -0.155 0.000 2.421 52 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.216 52 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.216 52 G C 1.562 176.328 174.900 -0.224 0.000 1.171 52 G CA 1.507 46.524 45.100 -0.139 0.000 0.775 52 G HN 0.237 nan 8.290 nan 0.000 0.543 53 I N 0.296 120.613 120.570 -0.421 0.000 2.252 53 I HA 0.054 4.223 4.170 -0.002 0.000 0.245 53 I C 2.304 178.194 176.117 -0.379 0.000 1.102 53 I CA 0.326 61.382 61.300 -0.407 0.000 1.385 53 I CB -1.115 36.551 38.000 -0.556 0.000 1.064 53 I HN 0.025 nan 8.210 nan 0.000 0.414 54 F N 1.158 120.977 119.950 -0.218 0.000 2.134 54 F HA -0.180 4.346 4.527 -0.002 0.000 0.299 54 F C 2.754 178.490 175.800 -0.106 0.000 1.097 54 F CA 1.516 59.459 58.000 -0.095 0.000 1.264 54 F CB -1.460 37.625 39.000 0.141 0.000 1.001 54 F HN 0.231 nan 8.300 nan 0.000 0.479 55 Q N 0.553 120.318 119.800 -0.059 0.000 2.079 55 Q HA -0.091 4.248 4.340 -0.002 0.000 0.200 55 Q C 2.304 178.031 176.000 -0.455 0.000 0.974 55 Q CA 1.555 56.972 55.803 -0.644 0.000 0.840 55 Q CB -0.285 28.131 28.738 -0.536 0.000 0.898 55 Q HN 0.282 nan 8.270 nan 0.000 0.430 56 A N 1.197 123.924 122.820 -0.154 0.000 1.902 56 A HA -0.202 4.117 4.320 -0.002 0.000 0.217 56 A C 1.917 179.493 177.584 -0.013 0.000 1.181 56 A CA 1.276 53.332 52.037 0.031 0.000 0.623 56 A CB -1.540 17.605 19.000 0.241 0.000 0.818 56 A HN 0.847 nan 8.150 nan 0.000 0.443 57 W N 0.799 121.902 121.300 -0.327 0.000 2.363 57 W HA -0.134 4.526 4.660 -0.002 0.000 0.296 57 W C 2.110 178.322 176.519 -0.511 0.000 1.212 57 W CA 1.741 58.575 57.345 -0.851 0.000 1.260 57 W CB -0.214 28.740 29.460 -0.844 0.000 1.131 57 W HN 0.423 nan 8.180 nan 0.000 0.530 58 A N 1.675 124.214 122.820 -0.468 0.000 1.873 58 A HA -0.279 4.040 4.320 -0.002 0.000 0.215 58 A C 1.888 179.219 177.584 -0.423 0.000 1.186 58 A CA 2.043 53.783 52.037 -0.494 0.000 0.616 58 A CB -1.047 17.529 19.000 -0.706 0.000 0.823 58 A HN 0.590 nan 8.150 nan 0.000 0.442 59 E N 0.047 120.051 120.200 -0.327 0.000 2.150 59 E HA -0.001 4.348 4.350 -0.002 0.000 0.193 59 E C 2.020 178.442 176.600 -0.297 0.000 0.985 59 E CA 0.879 57.151 56.400 -0.213 0.000 0.814 59 E CB -0.450 29.184 29.700 -0.111 0.000 0.752 59 E HN 0.490 nan 8.360 nan 0.000 0.466 60 A N 1.998 124.573 122.820 -0.407 0.000 1.940 60 A HA -0.172 4.147 4.320 -0.002 0.000 0.219 60 A C 2.454 179.668 177.584 -0.616 0.000 1.176 60 A CA 2.140 53.888 52.037 -0.481 0.000 0.631 60 A CB -0.989 17.587 19.000 -0.706 0.000 0.814 60 A HN 0.454 nan 8.150 nan 0.000 0.446 61 T N -4.662 109.405 114.554 -0.811 0.000 3.107 61 T HA 0.417 4.766 4.350 -0.002 0.000 0.249 61 T C 1.310 175.786 174.700 -0.373 0.000 1.096 61 T CA 1.016 62.717 62.100 -0.664 0.000 1.012 61 T CB 0.232 68.613 68.868 -0.812 0.000 0.977 61 T HN 1.693 nan 8.240 nan 0.000 0.527 62 G N 0.710 109.323 108.800 -0.312 0.000 2.132 62 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.234 62 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.234 62 G C 0.935 175.755 174.900 -0.133 0.000 0.989 62 G CA 0.006 44.990 45.100 -0.193 0.000 0.676 62 G HN 0.935 nan 8.290 nan 0.000 0.522 63 A N -0.857 121.880 122.820 -0.138 0.000 1.975 63 A HA 0.471 4.790 4.320 -0.002 0.000 0.215 63 A C 0.914 178.561 177.584 0.106 0.000 1.170 63 A CA 1.720 53.745 52.037 -0.020 0.000 0.656 63 A CB 0.055 19.046 19.000 -0.016 0.000 0.821 63 A HN 1.504 nan 8.150 nan 0.000 0.449 64 Y N 0.333 120.573 120.300 -0.100 0.000 2.447 64 Y HA 0.518 5.067 4.550 -0.001 0.000 0.325 64 Y C -1.018 174.840 175.900 -0.071 0.000 0.976 64 Y CA -1.456 56.629 58.100 -0.026 0.000 1.280 64 Y CB 1.263 39.669 38.460 -0.091 0.000 1.104 64 Y HN -0.125 nan 8.280 nan 0.000 0.486 65 V N 9.173 128.850 119.914 -0.394 0.000 2.304 65 V HA 0.305 4.424 4.120 -0.002 0.000 0.262 65 V C -2.115 173.624 176.094 -0.592 0.000 1.061 65 V CA -2.101 59.941 62.300 -0.430 0.000 0.872 65 V CB 0.303 31.999 31.823 -0.210 0.000 1.077 65 V HN 0.718 nan 8.190 nan 0.000 0.480 66 P HA 0.075 nan 4.420 nan 0.000 0.263 66 P C 1.178 178.333 177.300 -0.242 0.000 1.162 66 P CA 1.905 64.678 63.100 -0.545 0.000 0.758 66 P CB 0.459 31.971 31.700 -0.313 0.000 0.773 67 G N 3.073 111.801 108.800 -0.119 0.000 2.729 67 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.216 67 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.216 67 G C 1.368 176.242 174.900 -0.045 0.000 1.252 67 G CA 0.475 45.539 45.100 -0.060 0.000 0.751 67 G HN 0.662 nan 8.290 nan 0.000 0.527 68 R N 1.313 121.769 120.500 -0.073 0.000 2.073 68 R HA 0.145 4.484 4.340 -0.002 0.000 0.229 68 R C 0.261 176.562 176.300 0.001 0.000 1.120 68 R CA 1.738 57.815 56.100 -0.039 0.000 0.967 68 R CB -0.103 30.166 30.300 -0.051 0.000 0.862 68 R HN 0.413 nan 8.270 nan 0.000 0.436 69 D N 1.088 121.494 120.400 0.009 0.000 2.326 69 D HA 0.125 4.764 4.640 -0.002 0.000 0.248 69 D C -0.844 175.594 176.300 0.229 0.000 1.001 69 D CA -0.510 53.566 54.000 0.128 0.000 0.961 69 D CB 1.432 42.369 40.800 0.227 0.000 1.183 69 D HN 0.200 nan 8.370 nan 0.000 0.502 70 K N 0.815 121.339 120.400 0.206 0.000 2.312 70 K HA 0.430 4.749 4.320 -0.002 0.000 0.287 70 K C -2.518 174.172 176.600 0.149 0.000 1.062 70 K CA -1.374 54.997 56.287 0.141 0.000 0.934 70 K CB 0.233 32.763 32.500 0.051 0.000 1.027 70 K HN 0.002 nan 8.250 nan 0.000 0.478 71 P HA -0.033 nan 4.420 nan 0.000 0.270 71 P C -0.762 176.205 177.300 -0.556 0.000 1.227 71 P CA 0.158 63.111 63.100 -0.245 0.000 0.788 71 P CB 0.364 31.926 31.700 -0.231 0.000 0.926 72 D N 1.096 120.737 120.400 -1.265 0.000 2.584 72 D HA 0.052 4.691 4.640 -0.002 0.000 0.238 72 D C 0.665 176.080 176.300 -1.476 0.000 1.302 72 D CA -0.166 53.226 54.000 -1.014 0.000 0.884 72 D CB 0.276 40.699 40.800 -0.628 0.000 1.456 72 D HN -0.054 nan 8.370 nan 0.000 0.528 73 L N 2.027 122.611 121.223 -1.064 0.000 2.046 73 L HA 0.017 4.356 4.340 -0.002 0.000 0.208 73 L C -0.661 176.100 176.870 -0.181 0.000 1.077 73 L CA 1.528 55.963 54.840 -0.675 0.000 0.747 73 L CB -2.117 39.412 42.059 -0.883 0.000 0.896 73 L HN 0.323 nan 8.230 nan 0.000 0.432 74 P HA -0.088 nan 4.420 nan 0.000 0.216 74 P C 1.782 179.048 177.300 -0.057 0.000 1.153 74 P CA 1.347 64.407 63.100 -0.067 0.000 0.848 74 P CB 0.009 31.657 31.700 -0.087 0.000 0.787 75 T N -1.761 112.720 114.554 -0.121 0.000 2.821 75 T HA -0.134 4.215 4.350 -0.002 0.000 0.267 75 T C 1.298 176.098 174.700 0.166 0.000 1.046 75 T CA 0.988 63.082 62.100 -0.010 0.000 1.139 75 T CB -0.716 68.135 68.868 -0.028 0.000 0.871 75 T HN 0.081 nan 8.240 nan 0.000 0.454 76 W N 2.019 123.351 121.300 0.054 0.000 2.358 76 W HA 0.058 4.717 4.660 -0.001 0.000 0.303 76 W C 2.385 178.968 176.519 0.106 0.000 1.208 76 W CA 0.388 57.804 57.345 0.119 0.000 1.274 76 W CB -1.003 28.549 29.460 0.152 0.000 1.138 76 W HN 0.268 nan 8.180 nan 0.000 0.515 77 K N 0.812 121.314 120.400 0.170 0.000 2.057 77 K HA -0.193 4.126 4.320 -0.002 0.000 0.206 77 K C 2.294 178.734 176.600 -0.266 0.000 1.050 77 K CA 1.656 57.622 56.287 -0.535 0.000 0.935 77 K CB -0.193 31.869 32.500 -0.730 0.000 0.715 77 K HN -0.038 nan 8.250 nan 0.000 0.439 78 R N 0.523 120.989 120.500 -0.057 0.000 2.073 78 R HA -0.124 4.215 4.340 -0.002 0.000 0.234 78 R C 1.656 177.997 176.300 0.069 0.000 1.134 78 R CA 2.122 58.225 56.100 0.006 0.000 0.952 78 R CB -0.236 30.079 30.300 0.025 0.000 0.850 78 R HN 0.205 nan 8.270 nan 0.000 0.433 79 N N -0.051 118.737 118.700 0.146 0.000 2.188 79 N HA -0.146 4.593 4.740 -0.002 0.000 0.184 79 N C 1.273 176.921 175.510 0.231 0.000 1.018 79 N CA 1.175 54.345 53.050 0.201 0.000 0.858 79 N CB -0.400 38.254 38.487 0.279 0.000 0.989 79 N HN 0.182 nan 8.380 nan 0.000 0.426 80 F N 2.033 122.023 119.950 0.067 0.000 2.134 80 F HA -0.020 4.507 4.527 -0.002 0.000 0.299 80 F C 2.353 178.150 175.800 -0.005 0.000 1.097 80 F CA 1.218 59.211 58.000 -0.013 0.000 1.264 80 F CB -0.402 38.661 39.000 0.106 0.000 1.001 80 F HN -0.066 nan 8.300 nan 0.000 0.479 81 R N -0.226 120.236 120.500 -0.064 0.000 2.075 81 R HA -0.116 4.223 4.340 -0.002 0.000 0.232 81 R C 2.246 178.521 176.300 -0.042 0.000 1.126 81 R CA 1.727 57.805 56.100 -0.037 0.000 0.963 81 R CB -0.475 29.939 30.300 0.191 0.000 0.858 81 R HN 0.257 nan 8.270 nan 0.000 0.435 82 S N 0.552 116.253 115.700 0.002 0.000 2.382 82 S HA -0.110 4.359 4.470 -0.002 0.000 0.228 82 S C 1.968 176.561 174.600 -0.012 0.000 1.027 82 S CA 1.105 59.310 58.200 0.009 0.000 0.991 82 S CB -0.157 63.066 63.200 0.039 0.000 0.823 82 S HN 0.573 nan 8.310 nan 0.000 0.469 83 A N 1.520 124.322 122.820 -0.030 0.000 1.902 83 A HA 0.018 4.337 4.320 -0.002 0.000 0.217 83 A C 2.083 179.610 177.584 -0.095 0.000 1.181 83 A CA 1.072 53.078 52.037 -0.052 0.000 0.623 83 A CB -0.686 18.252 19.000 -0.102 0.000 0.818 83 A HN 0.449 nan 8.150 nan 0.000 0.443 84 L N -0.429 120.686 121.223 -0.180 0.000 2.141 84 L HA -0.175 4.164 4.340 -0.002 0.000 0.209 84 L C 2.472 179.318 176.870 -0.040 0.000 1.094 84 L CA 1.116 55.858 54.840 -0.163 0.000 0.763 84 L CB -0.651 41.205 42.059 -0.338 0.000 0.908 84 L HN 0.550 nan 8.230 nan 0.000 0.437 85 N N 1.015 119.698 118.700 -0.027 0.000 2.069 85 N HA -0.164 4.575 4.740 -0.002 0.000 0.191 85 N C 0.873 176.383 175.510 -0.001 0.000 1.031 85 N CA 0.974 54.022 53.050 -0.003 0.000 0.852 85 N CB 0.159 38.640 38.487 -0.010 0.000 1.018 85 N HN 0.403 nan 8.380 nan 0.000 0.423 86 R N 0.566 121.067 120.500 0.002 0.000 3.782 86 R HA 0.203 4.542 4.340 -0.002 0.000 0.291 86 R C 0.089 176.401 176.300 0.021 0.000 1.539 86 R CA -0.115 55.991 56.100 0.011 0.000 1.345 86 R CB 0.363 30.672 30.300 0.016 0.000 1.408 86 R HN -0.136 nan 8.270 nan 0.000 0.654 87 K N 1.442 121.856 120.400 0.024 0.000 2.373 87 K HA 0.006 4.325 4.320 -0.002 0.000 0.202 87 K C -0.367 176.271 176.600 0.063 0.000 1.025 87 K CA -0.343 55.971 56.287 0.044 0.000 1.115 87 K CB 0.108 32.633 32.500 0.041 0.000 0.858 87 K HN 0.295 nan 8.250 nan 0.000 0.525 88 E N 0.321 120.549 120.200 0.047 0.000 0.910 88 E HA -0.220 4.129 4.350 -0.002 0.000 0.355 88 E C 0.578 177.228 176.600 0.083 0.000 0.593 88 E CA 1.610 58.040 56.400 0.051 0.000 1.336 88 E CB -1.154 28.570 29.700 0.041 0.000 0.397 88 E HN 0.438 nan 8.360 nan 0.000 0.365 89 G N 2.094 110.954 108.800 0.101 0.000 2.559 89 G HA2 0.026 3.985 3.960 -0.002 0.000 0.202 89 G HA3 0.026 3.985 3.960 -0.002 0.000 0.202 89 G C -0.598 174.439 174.900 0.228 0.000 0.992 89 G CA -0.288 44.914 45.100 0.170 0.000 0.764 89 G HN 0.847 nan 8.290 nan 0.000 0.525 90 L N 0.888 122.171 121.223 0.099 0.000 2.424 90 L HA 1.007 5.346 4.340 -0.002 0.000 0.258 90 L C -0.710 176.143 176.870 -0.029 0.000 0.995 90 L CA -0.810 54.008 54.840 -0.037 0.000 0.821 90 L CB 1.829 43.834 42.059 -0.089 0.000 1.383 90 L HN 0.587 nan 8.230 nan 0.000 0.410 91 R N 2.643 123.091 120.500 -0.087 0.000 2.664 91 R HA 0.648 4.987 4.340 -0.002 0.000 0.266 91 R C -1.747 174.353 176.300 -0.334 0.000 1.046 91 R CA -0.997 55.017 56.100 -0.143 0.000 0.885 91 R CB 0.754 30.982 30.300 -0.121 0.000 1.254 91 R HN 0.430 nan 8.270 nan 0.000 0.465 92 L N 0.816 121.730 121.223 -0.514 0.000 2.473 92 L HA 0.401 4.740 4.340 -0.002 0.000 0.265 92 L C 1.034 177.639 176.870 -0.442 0.000 1.243 92 L CA 1.421 55.813 54.840 -0.748 0.000 0.822 92 L CB 0.990 42.642 42.059 -0.678 0.000 1.101 92 L HN 1.076 nan 8.230 nan 0.000 0.507 93 A N -0.068 122.510 122.820 -0.404 0.000 2.680 93 A HA 0.369 4.688 4.320 -0.002 0.000 0.183 93 A C 0.117 177.563 177.584 -0.229 0.000 1.506 93 A CA -0.066 51.817 52.037 -0.256 0.000 1.119 93 A CB 0.266 19.143 19.000 -0.206 0.000 1.424 93 A HN 0.611 nan 8.150 nan 0.000 0.540 94 E N -0.272 119.754 120.200 -0.290 0.000 2.422 94 E HA 0.242 4.591 4.350 -0.002 0.000 0.289 94 E C -2.383 174.019 176.600 -0.331 0.000 0.985 94 E CA -0.445 55.801 56.400 -0.256 0.000 0.812 94 E CB 1.720 31.302 29.700 -0.197 0.000 1.226 94 E HN 0.097 nan 8.360 nan 0.000 0.419 95 D N 2.768 122.987 120.400 -0.302 0.000 2.517 95 D HA 0.161 4.800 4.640 -0.002 0.000 0.301 95 D C 0.002 176.133 176.300 -0.282 0.000 1.202 95 D CA -0.269 53.530 54.000 -0.334 0.000 0.910 95 D CB 0.367 40.981 40.800 -0.310 0.000 1.021 95 D HN 0.244 nan 8.370 nan 0.000 0.499 96 R N 0.904 121.193 120.500 -0.351 0.000 2.346 96 R HA 0.004 4.343 4.340 -0.002 0.000 0.225 96 R C 1.642 177.839 176.300 -0.172 0.000 0.987 96 R CA -0.042 55.878 56.100 -0.300 0.000 1.106 96 R CB -0.130 29.855 30.300 -0.525 0.000 1.090 96 R HN 0.261 nan 8.270 nan 0.000 0.502 97 S N 2.176 117.777 115.700 -0.166 0.000 2.380 97 S HA -0.168 4.301 4.470 -0.002 0.000 0.229 97 S C 1.612 176.249 174.600 0.062 0.000 1.043 97 S CA 1.545 59.720 58.200 -0.041 0.000 1.038 97 S CB 0.131 63.239 63.200 -0.154 0.000 0.872 97 S HN 0.397 nan 8.310 nan 0.000 0.456 98 K N 0.764 121.176 120.400 0.021 0.000 2.387 98 K HA 0.157 4.476 4.320 -0.002 0.000 0.198 98 K C -0.158 176.462 176.600 0.034 0.000 1.022 98 K CA -0.126 56.192 56.287 0.051 0.000 1.128 98 K CB -0.369 32.151 32.500 0.033 0.000 0.853 98 K HN 0.245 nan 8.250 nan 0.000 0.523 99 D N 3.156 123.573 120.400 0.029 0.000 2.434 99 D HA 0.056 4.695 4.640 -0.002 0.000 0.252 99 D C -1.524 174.796 176.300 0.034 0.000 1.185 99 D CA -1.793 52.224 54.000 0.027 0.000 0.886 99 D CB 1.540 42.371 40.800 0.053 0.000 1.148 99 D HN -0.116 nan 8.370 nan 0.000 0.483 100 P HA -0.128 nan 4.420 nan 0.000 0.216 100 P C 0.494 177.762 177.300 -0.053 0.000 1.150 100 P CA 1.389 64.420 63.100 -0.115 0.000 0.843 100 P CB 0.112 31.637 31.700 -0.291 0.000 0.787 101 H N -3.613 115.502 119.070 0.074 0.000 2.575 101 H HA 0.160 4.715 4.556 -0.001 0.000 0.267 101 H C -0.194 175.184 175.328 0.083 0.000 0.966 101 H CA -0.050 56.041 56.048 0.071 0.000 1.165 101 H CB 0.495 30.291 29.762 0.057 0.000 1.433 101 H HN 0.024 nan 8.280 nan 0.000 0.544 102 D N 0.131 120.670 120.400 0.232 0.000 2.686 102 D HA 0.026 4.665 4.640 -0.002 0.000 0.229 102 D C -3.040 173.436 176.300 0.294 0.000 1.391 102 D CA -1.230 52.887 54.000 0.194 0.000 0.948 102 D CB 0.743 41.611 40.800 0.113 0.000 1.513 102 D HN -0.100 nan 8.370 nan 0.000 0.522 103 P HA 0.285 nan 4.420 nan 0.000 0.275 103 P C -0.552 177.011 177.300 0.439 0.000 1.228 103 P CA 0.240 63.518 63.100 0.298 0.000 0.786 103 P CB 0.801 32.641 31.700 0.232 0.000 0.927 104 H N -1.042 118.123 119.070 0.158 0.000 2.904 104 H HA 0.477 5.032 4.556 -0.001 0.000 0.290 104 H C -1.535 173.846 175.328 0.087 0.000 1.437 104 H CA -0.924 55.251 56.048 0.211 0.000 1.147 104 H CB 0.541 30.408 29.762 0.176 0.000 1.824 104 H HN 0.281 nan 8.280 nan 0.000 0.505 105 K N 0.771 121.228 120.400 0.094 0.000 2.328 105 K HA 0.665 4.984 4.320 -0.002 0.000 0.246 105 K C -0.620 176.001 176.600 0.035 0.000 0.955 105 K CA -0.810 55.368 56.287 -0.182 0.000 0.817 105 K CB 2.582 34.827 32.500 -0.426 0.000 1.208 105 K HN 0.386 nan 8.250 nan 0.000 0.432 106 I N 2.834 123.321 120.570 -0.139 0.000 2.418 106 I HA 0.294 4.463 4.170 -0.002 0.000 0.287 106 I C -1.050 174.881 176.117 -0.310 0.000 1.008 106 I CA -0.810 60.444 61.300 -0.077 0.000 1.104 106 I CB 0.842 38.810 38.000 -0.053 0.000 1.264 106 I HN 0.456 nan 8.210 nan 0.000 0.438 107 Y N 4.221 124.149 120.300 -0.620 0.000 2.488 107 Y HA 0.562 5.111 4.550 -0.001 0.000 0.325 107 Y C 0.199 175.602 175.900 -0.829 0.000 1.204 107 Y CA -0.662 56.955 58.100 -0.806 0.000 1.229 107 Y CB 1.351 39.129 38.460 -1.136 0.000 1.274 107 Y HN 0.459 nan 8.280 nan 0.000 0.493 108 E N 0.726 120.667 120.200 -0.432 0.000 2.331 108 E HA 0.412 4.761 4.350 -0.002 0.000 0.275 108 E C -1.816 174.666 176.600 -0.196 0.000 0.895 108 E CA -0.624 55.626 56.400 -0.250 0.000 0.753 108 E CB 1.310 30.939 29.700 -0.119 0.000 1.216 108 E HN 0.400 nan 8.360 nan 0.000 0.434 109 F N 1.910 121.913 119.950 0.088 0.000 2.370 109 F HA 0.495 5.021 4.527 -0.001 0.000 0.324 109 F C 0.588 176.430 175.800 0.069 0.000 1.116 109 F CA 0.047 58.118 58.000 0.118 0.000 1.123 109 F CB 1.436 40.547 39.000 0.185 0.000 1.238 109 F HN 0.331 nan 8.300 nan 0.000 0.536 110 V N -0.502 119.583 119.914 0.285 0.000 3.187 110 V HA 0.687 4.806 4.120 -0.002 0.000 0.303 110 V C -1.693 174.478 176.094 0.128 0.000 1.529 110 V CA -1.041 61.349 62.300 0.150 0.000 1.042 110 V CB 1.951 33.827 31.823 0.089 0.000 1.089 110 V HN 0.952 nan 8.190 nan 0.000 0.471 111 N N 0.062 118.810 118.700 0.081 0.000 4.036 111 N HA 0.661 5.400 4.740 -0.002 0.000 0.178 111 N C -0.957 174.579 175.510 0.044 0.000 1.378 111 N CA 0.776 53.866 53.050 0.067 0.000 0.851 111 N CB 0.529 39.056 38.487 0.067 0.000 1.714 111 N HN 2.536 nan 8.380 nan 0.000 0.771 112 S N 0.000 115.724 115.700 0.039 0.000 2.498 112 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 112 S CA 0.000 58.217 58.200 0.028 0.000 1.107 112 S CB 0.000 63.214 63.200 0.023 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517