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 2dqi_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGNSVS LScRASQSIG NNLHWYQQKS HESPRLLIKA DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPYTFGG DATA SEQUENCE GTKLEIK 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.270 176.300 -0.050 0.000 2.045 1 D CA 0.000 53.961 54.000 -0.065 0.000 0.868 1 D CB 0.000 40.741 40.800 -0.098 0.000 0.688 2 I N 1.030 121.564 120.570 -0.060 0.000 2.471 2 I HA 0.196 4.367 4.170 0.001 0.000 0.286 2 I C 0.077 176.164 176.117 -0.050 0.000 1.079 2 I CA -0.439 60.832 61.300 -0.047 0.000 1.398 2 I CB 0.777 38.744 38.000 -0.056 0.000 1.403 2 I HN -0.039 nan 8.210 nan 0.000 0.530 3 V N 7.949 127.846 119.914 -0.028 0.000 2.394 3 V HA 0.361 4.482 4.120 0.001 0.000 0.282 3 V C 0.141 176.228 176.094 -0.011 0.000 1.031 3 V CA -0.553 61.737 62.300 -0.017 0.000 0.881 3 V CB 1.528 33.349 31.823 -0.003 0.000 0.982 3 V HN 0.465 nan 8.190 nan 0.000 0.451 4 L N 4.520 125.736 121.223 -0.012 0.000 2.296 4 L HA 0.574 4.915 4.340 0.001 0.000 0.286 4 L C 0.059 176.947 176.870 0.029 0.000 1.023 4 L CA -0.187 54.647 54.840 -0.010 0.000 0.812 4 L CB 1.822 43.848 42.059 -0.056 0.000 1.223 4 L HN 0.572 nan 8.230 nan 0.000 0.421 5 T N 2.463 117.043 114.554 0.044 0.000 2.770 5 T HA 0.338 4.688 4.350 0.001 0.000 0.283 5 T C -0.342 174.409 174.700 0.085 0.000 0.988 5 T CA -0.545 61.592 62.100 0.063 0.000 0.957 5 T CB 1.367 70.268 68.868 0.056 0.000 0.930 5 T HN 0.471 nan 8.240 nan 0.000 0.443 6 Q N 2.122 121.982 119.800 0.099 0.000 2.462 6 Q HA 0.542 4.883 4.340 0.001 0.000 0.247 6 Q C -0.661 175.402 176.000 0.104 0.000 1.044 6 Q CA -0.448 55.431 55.803 0.127 0.000 0.803 6 Q CB 1.363 30.190 28.738 0.149 0.000 1.190 6 Q HN 0.577 nan 8.270 nan 0.000 0.507 7 S N 3.045 118.804 115.700 0.098 0.000 2.571 7 S HA 0.600 5.071 4.470 0.001 0.000 0.284 7 S C -2.462 172.180 174.600 0.069 0.000 1.128 7 S CA -1.388 56.855 58.200 0.073 0.000 0.970 7 S CB 1.088 64.324 63.200 0.059 0.000 1.039 7 S HN 0.379 nan 8.310 nan 0.000 0.485 8 P HA 0.231 nan 4.420 nan 0.000 0.269 8 P C 0.276 177.609 177.300 0.054 0.000 1.209 8 P CA -0.291 62.837 63.100 0.046 0.000 0.776 8 P CB 0.920 32.640 31.700 0.034 0.000 0.876 9 A N 1.912 124.760 122.820 0.047 0.000 2.167 9 A HA 0.097 4.418 4.320 0.001 0.000 0.214 9 A C 1.105 178.711 177.584 0.038 0.000 1.151 9 A CA 1.051 53.117 52.037 0.047 0.000 0.735 9 A CB -0.272 18.754 19.000 0.044 0.000 0.802 9 A HN 0.633 nan 8.150 nan 0.000 0.467 10 T N -0.732 113.843 114.554 0.035 0.000 2.952 10 T HA 0.540 4.891 4.350 0.001 0.000 0.305 10 T C -1.966 172.753 174.700 0.031 0.000 1.064 10 T CA -0.344 61.775 62.100 0.032 0.000 1.008 10 T CB 1.060 69.940 68.868 0.021 0.000 1.078 10 T HN 0.187 nan 8.240 nan 0.000 0.459 11 L N 3.837 125.084 121.223 0.039 0.000 2.441 11 L HA 0.699 5.040 4.340 0.001 0.000 0.270 11 L C -0.406 176.492 176.870 0.046 0.000 0.973 11 L CA -0.201 54.660 54.840 0.035 0.000 0.842 11 L CB 2.058 44.134 42.059 0.028 0.000 1.239 11 L HN 0.610 nan 8.230 nan 0.000 0.406 12 S N 3.556 119.273 115.700 0.029 0.000 2.457 12 S HA 0.802 5.273 4.470 0.001 0.000 0.289 12 S C -0.908 173.721 174.600 0.048 0.000 1.163 12 S CA -0.335 57.881 58.200 0.026 0.000 1.078 12 S CB 0.906 64.106 63.200 -0.001 0.000 0.987 12 S HN 0.585 nan 8.310 nan 0.000 0.482 13 V N 4.427 124.400 119.914 0.100 0.000 3.049 13 V HA 0.647 4.768 4.120 0.001 0.000 0.309 13 V C -0.624 175.564 176.094 0.156 0.000 1.148 13 V CA -0.464 61.900 62.300 0.107 0.000 0.990 13 V CB 2.620 34.501 31.823 0.096 0.000 1.039 13 V HN 0.877 nan 8.190 nan 0.000 0.430 14 T N 6.442 121.054 114.554 0.097 0.000 2.799 14 T HA 0.476 4.826 4.350 0.001 0.000 0.286 14 T C -2.767 171.982 174.700 0.082 0.000 0.973 14 T CA -0.993 61.167 62.100 0.101 0.000 1.035 14 T CB 1.442 70.340 68.868 0.049 0.000 0.932 14 T HN 0.573 nan 8.240 nan 0.000 0.469 15 P HA 0.165 nan 4.420 nan 0.000 0.261 15 P C 1.060 178.349 177.300 -0.018 0.000 1.173 15 P CA 1.129 64.236 63.100 0.011 0.000 0.760 15 P CB 0.267 31.989 31.700 0.036 0.000 0.783 16 G N 1.960 110.724 108.800 -0.059 0.000 2.259 16 G HA2 -0.193 3.768 3.960 0.001 0.000 0.217 16 G HA3 -0.193 3.768 3.960 0.001 0.000 0.217 16 G C 0.396 175.259 174.900 -0.061 0.000 1.001 16 G CA -0.478 44.588 45.100 -0.057 0.000 0.627 16 G HN 0.530 nan 8.290 nan 0.000 0.501 17 N N 0.900 119.568 118.700 -0.054 0.000 2.467 17 N HA 0.544 5.285 4.740 0.001 0.000 0.262 17 N C -0.280 175.178 175.510 -0.087 0.000 1.234 17 N CA 0.403 53.420 53.050 -0.055 0.000 0.952 17 N CB 1.229 39.697 38.487 -0.031 0.000 1.158 17 N HN 0.238 nan 8.380 nan 0.000 0.463 18 S N 0.165 115.813 115.700 -0.086 0.000 2.451 18 S HA 0.564 5.035 4.470 0.001 0.000 0.301 18 S C 0.048 174.585 174.600 -0.106 0.000 1.116 18 S CA -0.806 57.326 58.200 -0.113 0.000 1.093 18 S CB 1.120 64.258 63.200 -0.103 0.000 1.017 18 S HN 0.391 nan 8.310 nan 0.000 0.482 19 V N 0.461 120.293 119.914 -0.138 0.000 3.141 19 V HA 1.012 5.132 4.120 0.001 0.000 0.312 19 V C -0.519 175.482 176.094 -0.155 0.000 1.157 19 V CA -1.040 61.185 62.300 -0.125 0.000 1.041 19 V CB 1.864 33.615 31.823 -0.120 0.000 1.071 19 V HN 0.864 nan 8.190 nan 0.000 0.441 20 S N 2.025 117.648 115.700 -0.128 0.000 2.547 20 S HA 0.805 5.276 4.470 0.001 0.000 0.281 20 S C -1.019 173.510 174.600 -0.117 0.000 1.118 20 S CA -0.806 57.310 58.200 -0.140 0.000 0.947 20 S CB 1.399 64.545 63.200 -0.090 0.000 1.053 20 S HN 0.934 nan 8.310 nan 0.000 0.482 21 L N 2.362 123.486 121.223 -0.166 0.000 2.334 21 L HA 0.677 5.017 4.340 0.001 0.000 0.276 21 L C 0.352 177.277 176.870 0.092 0.000 1.014 21 L CA -0.799 54.002 54.840 -0.066 0.000 0.815 21 L CB 1.877 43.853 42.059 -0.139 0.000 1.268 21 L HN 0.808 nan 8.230 nan 0.000 0.428 22 S N 1.302 117.120 115.700 0.196 0.000 2.565 22 S HA 0.548 5.019 4.470 0.001 0.000 0.290 22 S C -0.837 173.988 174.600 0.375 0.000 1.150 22 S CA -0.426 57.936 58.200 0.270 0.000 1.058 22 S CB 1.383 64.676 63.200 0.154 0.000 1.032 22 S HN 0.752 nan 8.310 nan 0.000 0.510 23 c N 5.933 124.753 118.600 0.367 0.000 2.620 23 c HA 0.616 5.187 4.570 0.001 0.000 0.356 23 c C -0.920 173.310 174.090 0.233 0.000 1.082 23 c CA -0.570 55.890 56.329 0.219 0.000 1.293 23 c CB -0.201 42.297 42.510 -0.019 0.000 1.836 23 c HN 1.046 nan 8.230 nan 0.000 0.453 24 R N 3.962 124.555 120.500 0.155 0.000 2.637 24 R HA 0.805 5.145 4.340 0.001 0.000 0.291 24 R C -0.364 176.000 176.300 0.106 0.000 0.963 24 R CA -0.347 55.845 56.100 0.153 0.000 0.901 24 R CB 1.951 32.311 30.300 0.101 0.000 1.160 24 R HN 0.778 nan 8.270 nan 0.000 0.457 25 A N 0.847 123.743 122.820 0.126 0.000 2.325 25 A HA 0.310 4.631 4.320 0.001 0.000 0.333 25 A C 0.963 178.578 177.584 0.052 0.000 1.155 25 A CA -0.698 51.379 52.037 0.066 0.000 0.814 25 A CB 1.201 20.244 19.000 0.071 0.000 1.206 25 A HN 0.866 nan 8.150 nan 0.000 0.482 26 S N 0.630 116.346 115.700 0.026 0.000 2.474 26 S HA -0.030 4.441 4.470 0.001 0.000 0.235 26 S C 0.566 175.179 174.600 0.022 0.000 0.997 26 S CA 1.155 59.367 58.200 0.021 0.000 0.949 26 S CB -0.540 62.666 63.200 0.009 0.000 0.766 26 S HN 0.919 nan 8.310 nan 0.000 0.517 27 Q N -0.195 119.621 119.800 0.027 0.000 2.435 27 Q HA 0.592 4.933 4.340 0.001 0.000 0.282 27 Q C -0.955 175.073 176.000 0.046 0.000 1.020 27 Q CA -0.861 54.959 55.803 0.029 0.000 0.820 27 Q CB 1.214 29.963 28.738 0.018 0.000 1.436 27 Q HN -0.007 nan 8.270 nan 0.000 0.395 28 S N 0.879 116.608 115.700 0.048 0.000 2.558 28 S HA 0.121 4.591 4.470 0.001 0.000 0.293 28 S C 0.612 175.256 174.600 0.074 0.000 1.292 28 S CA 0.013 58.255 58.200 0.071 0.000 1.063 28 S CB -0.130 63.099 63.200 0.049 0.000 0.831 28 S HN 0.637 nan 8.310 nan 0.000 0.499 29 I N 1.954 122.598 120.570 0.122 0.000 3.813 29 I HA 0.496 4.667 4.170 0.001 0.000 0.323 29 I C 1.010 177.185 176.117 0.096 0.000 1.536 29 I CA -0.265 61.072 61.300 0.063 0.000 1.083 29 I CB -0.425 37.551 38.000 -0.041 0.000 1.265 29 I HN 0.857 nan 8.210 nan 0.000 0.507 30 G N 4.073 112.957 108.800 0.141 0.000 2.602 30 G HA2 -0.435 3.526 3.960 0.001 0.000 0.310 30 G HA3 -0.435 3.526 3.960 0.001 0.000 0.310 30 G C 0.518 175.557 174.900 0.231 0.000 1.183 30 G CA 0.966 46.144 45.100 0.130 0.000 0.979 30 G HN 0.764 nan 8.290 nan 0.000 0.545 31 N N 1.188 119.977 118.700 0.148 0.000 2.197 31 N HA 0.090 4.831 4.740 0.001 0.000 0.228 31 N C 0.097 175.592 175.510 -0.025 0.000 1.212 31 N CA 0.187 53.344 53.050 0.179 0.000 0.883 31 N CB -0.178 38.384 38.487 0.124 0.000 1.107 31 N HN 0.474 nan 8.380 nan 0.000 0.519 32 N N 1.521 120.145 118.700 -0.127 0.000 3.254 32 N HA 0.070 4.811 4.740 0.001 0.000 0.308 32 N C -0.975 174.131 175.510 -0.674 0.000 1.281 32 N CA 0.027 52.895 53.050 -0.303 0.000 1.212 32 N CB 0.596 38.988 38.487 -0.159 0.000 1.478 32 N HN 0.296 nan 8.380 nan 0.000 0.548 33 L N 2.012 122.705 121.223 -0.884 0.000 2.410 33 L HA 0.393 4.733 4.340 0.001 0.000 0.270 33 L C -1.092 175.179 176.870 -0.997 0.000 0.983 33 L CA -0.432 53.771 54.840 -1.062 0.000 0.822 33 L CB 1.710 42.965 42.059 -1.339 0.000 1.285 33 L HN 0.314 nan 8.230 nan 0.000 0.409 34 H N 2.936 121.779 119.070 -0.379 0.000 2.524 34 H HA 0.330 4.887 4.556 0.001 0.000 0.353 34 H C -1.450 173.723 175.328 -0.258 0.000 1.136 34 H CA -0.403 55.502 56.048 -0.239 0.000 1.193 34 H CB 1.393 31.039 29.762 -0.192 0.000 1.558 34 H HN 0.571 nan 8.280 nan 0.000 0.515 35 W N 1.881 123.181 121.300 -0.001 0.000 2.529 35 W HA 0.390 5.050 4.660 0.001 0.000 0.321 35 W C -0.718 175.781 176.519 -0.034 0.000 1.047 35 W CA -0.470 56.916 57.345 0.069 0.000 1.216 35 W CB 0.972 30.478 29.460 0.077 0.000 1.357 35 W HN 0.440 nan 8.180 nan 0.000 0.489 36 Y N 1.348 121.907 120.300 0.433 0.000 2.509 36 Y HA 0.367 4.918 4.550 0.001 0.000 0.341 36 Y C 0.001 176.030 175.900 0.215 0.000 1.038 36 Y CA -1.164 57.108 58.100 0.287 0.000 1.089 36 Y CB 2.208 40.842 38.460 0.290 0.000 1.241 36 Y HN 0.282 nan 8.280 nan 0.000 0.468 37 Q N 2.558 122.471 119.800 0.189 0.000 2.333 37 Q HA 0.386 4.727 4.340 0.001 0.000 0.267 37 Q C -1.619 174.349 176.000 -0.053 0.000 1.012 37 Q CA -0.888 54.801 55.803 -0.190 0.000 0.824 37 Q CB 1.824 30.379 28.738 -0.306 0.000 1.290 37 Q HN 0.779 nan 8.270 nan 0.000 0.449 38 Q N 3.837 123.570 119.800 -0.113 0.000 2.414 38 Q HA 0.329 4.669 4.340 0.001 0.000 0.256 38 Q C -1.477 174.485 176.000 -0.064 0.000 0.974 38 Q CA -0.436 55.367 55.803 -0.000 0.000 0.723 38 Q CB 1.273 30.112 28.738 0.167 0.000 1.281 38 Q HN 0.479 nan 8.270 nan 0.000 0.470 39 K N 1.411 121.772 120.400 -0.065 0.000 2.144 39 K HA 0.244 4.564 4.320 0.001 0.000 0.270 39 K C -0.045 176.497 176.600 -0.097 0.000 1.005 39 K CA -0.312 55.935 56.287 -0.066 0.000 0.932 39 K CB 1.461 33.942 32.500 -0.031 0.000 1.021 39 K HN 0.541 nan 8.250 nan 0.000 0.462 40 S N 2.063 117.651 115.700 -0.187 0.000 2.573 40 S HA -0.121 4.350 4.470 0.001 0.000 0.297 40 S C 0.185 174.496 174.600 -0.483 0.000 1.280 40 S CA 0.394 58.333 58.200 -0.434 0.000 1.061 40 S CB -0.113 62.674 63.200 -0.689 0.000 0.812 40 S HN 0.837 nan 8.310 nan 0.000 0.500 41 H N 0.151 119.229 119.070 0.012 0.000 3.211 41 H HA -0.118 4.439 4.556 0.001 0.000 0.240 41 H C -0.121 175.210 175.328 0.004 0.000 1.148 41 H CA 1.528 57.580 56.048 0.006 0.000 1.160 41 H CB -2.104 27.663 29.762 0.009 0.000 1.232 41 H HN 0.755 nan 8.280 nan 0.000 0.321 42 E N 0.246 120.478 120.200 0.054 0.000 2.336 42 E HA 0.578 4.928 4.350 0.001 0.000 0.267 42 E C -0.151 176.456 176.600 0.012 0.000 0.906 42 E CA -0.810 55.613 56.400 0.038 0.000 0.781 42 E CB 1.842 31.560 29.700 0.030 0.000 1.261 42 E HN 0.059 nan 8.360 nan 0.000 0.436 43 S N 1.866 117.574 115.700 0.012 0.000 2.593 43 S HA 0.246 4.717 4.470 0.001 0.000 0.269 43 S C -2.223 172.385 174.600 0.012 0.000 1.334 43 S CA -1.002 57.196 58.200 -0.004 0.000 1.015 43 S CB 0.141 63.345 63.200 0.007 0.000 0.912 43 S HN 0.297 nan 8.310 nan 0.000 0.541 44 P HA 0.243 nan 4.420 nan 0.000 0.269 44 P C -0.560 176.863 177.300 0.204 0.000 1.215 44 P CA -0.259 62.886 63.100 0.075 0.000 0.780 44 P CB 0.452 32.087 31.700 -0.108 0.000 0.898 45 R N 2.570 123.227 120.500 0.261 0.000 2.439 45 R HA 0.400 4.741 4.340 0.001 0.000 0.310 45 R C -1.069 175.304 176.300 0.121 0.000 0.955 45 R CA -1.029 55.171 56.100 0.167 0.000 0.853 45 R CB 0.575 30.898 30.300 0.038 0.000 1.171 45 R HN 0.332 nan 8.270 nan 0.000 0.449 46 L N 5.819 127.023 121.223 -0.032 0.000 2.462 46 L HA 0.124 4.465 4.340 0.001 0.000 0.272 46 L C -0.001 176.741 176.870 -0.213 0.000 1.166 46 L CA 0.648 55.251 54.840 -0.396 0.000 0.880 46 L CB 0.742 42.573 42.059 -0.380 0.000 1.142 46 L HN 0.851 nan 8.230 nan 0.000 0.473 47 L N 5.303 126.410 121.223 -0.192 0.000 2.362 47 L HA 0.301 4.642 4.340 0.001 0.000 0.204 47 L C -0.028 176.810 176.870 -0.053 0.000 1.060 47 L CA 0.094 54.840 54.840 -0.157 0.000 0.827 47 L CB 0.168 42.095 42.059 -0.220 0.000 1.027 47 L HN 0.446 nan 8.230 nan 0.000 0.474 48 I N 0.796 121.386 120.570 0.034 0.000 2.656 48 I HA 0.266 4.436 4.170 0.001 0.000 0.292 48 I C -0.743 175.454 176.117 0.135 0.000 1.144 48 I CA -0.462 60.907 61.300 0.115 0.000 1.038 48 I CB 2.070 40.209 38.000 0.231 0.000 1.244 48 I HN 0.134 nan 8.210 nan 0.000 0.420 49 K N 3.381 123.859 120.400 0.131 0.000 2.328 49 K HA 0.849 5.170 4.320 0.001 0.000 0.246 49 K C 0.098 176.829 176.600 0.218 0.000 0.955 49 K CA -0.369 56.061 56.287 0.237 0.000 0.817 49 K CB 2.397 34.937 32.500 0.066 0.000 1.208 49 K HN 0.689 nan 8.250 nan 0.000 0.432 50 A N 0.944 123.921 122.820 0.261 0.000 2.745 50 A HA -0.087 4.234 4.320 0.001 0.000 0.296 50 A C 1.166 178.793 177.584 0.071 0.000 1.500 50 A CA 1.731 53.821 52.037 0.089 0.000 0.766 50 A CB -2.394 16.671 19.000 0.108 0.000 1.030 50 A HN 2.238 nan 8.150 nan 0.000 0.489 51 A N -2.785 120.061 122.820 0.044 0.000 2.617 51 A HA -0.260 4.060 4.320 0.001 0.000 0.236 51 A C 2.269 180.006 177.584 0.254 0.000 0.514 51 A CA 2.930 55.086 52.037 0.198 0.000 1.126 51 A CB -2.229 16.964 19.000 0.321 0.000 1.393 51 A HN 2.530 nan 8.150 nan 0.000 0.693 52 S N -1.261 114.542 115.700 0.172 0.000 2.787 52 S HA 0.351 4.822 4.470 0.001 0.000 0.255 52 S C 0.223 174.882 174.600 0.098 0.000 1.051 52 S CA 0.474 58.754 58.200 0.133 0.000 1.124 52 S CB 0.049 63.314 63.200 0.107 0.000 1.104 52 S HN 0.750 nan 8.310 nan 0.000 0.623 53 Q N 2.418 122.275 119.800 0.096 0.000 2.313 53 Q HA 0.429 4.769 4.340 0.001 0.000 0.266 53 Q C -0.497 175.540 176.000 0.063 0.000 0.989 53 Q CA -0.039 55.806 55.803 0.070 0.000 0.890 53 Q CB 0.799 29.575 28.738 0.063 0.000 1.200 53 Q HN 0.274 nan 8.270 nan 0.000 0.396 54 S N 2.430 118.159 115.700 0.048 0.000 2.585 54 S HA 0.312 4.782 4.470 0.001 0.000 0.273 54 S C 0.111 174.727 174.600 0.027 0.000 1.339 54 S CA -0.397 57.828 58.200 0.042 0.000 1.028 54 S CB 0.540 63.763 63.200 0.038 0.000 0.906 54 S HN 0.383 nan 8.310 nan 0.000 0.528 55 I N 1.972 122.553 120.570 0.018 0.000 2.406 55 I HA 0.249 4.420 4.170 0.001 0.000 0.290 55 I C 0.593 176.714 176.117 0.007 0.000 0.999 55 I CA -0.416 60.885 61.300 0.002 0.000 1.124 55 I CB 1.556 39.543 38.000 -0.022 0.000 1.289 55 I HN 0.579 nan 8.210 nan 0.000 0.441 56 S N 4.048 119.752 115.700 0.007 0.000 2.537 56 S HA 0.355 4.825 4.470 0.001 0.000 0.286 56 S C 1.169 175.774 174.600 0.009 0.000 1.299 56 S CA 1.027 59.233 58.200 0.011 0.000 1.067 56 S CB 0.263 63.468 63.200 0.009 0.000 0.864 56 S HN 1.133 nan 8.310 nan 0.000 0.494 57 G N 3.821 112.630 108.800 0.016 0.000 2.213 57 G HA2 -0.186 3.775 3.960 0.001 0.000 0.236 57 G HA3 -0.186 3.775 3.960 0.001 0.000 0.236 57 G C 0.064 174.976 174.900 0.021 0.000 0.991 57 G CA 0.082 45.192 45.100 0.016 0.000 0.629 57 G HN 0.656 nan 8.290 nan 0.000 0.517 58 I N 2.061 122.644 120.570 0.021 0.000 2.440 58 I HA 0.372 4.543 4.170 0.001 0.000 0.294 58 I C -1.670 174.510 176.117 0.105 0.000 0.995 58 I CA -2.894 58.424 61.300 0.029 0.000 1.306 58 I CB 0.545 38.534 38.000 -0.019 0.000 1.407 58 I HN -0.135 nan 8.210 nan 0.000 0.501 59 P HA 0.088 nan 4.420 nan 0.000 0.265 59 P C 0.711 178.141 177.300 0.216 0.000 1.187 59 P CA 0.181 63.410 63.100 0.216 0.000 0.766 59 P CB 0.537 32.418 31.700 0.302 0.000 0.820 60 S N 2.200 117.958 115.700 0.096 0.000 2.442 60 S HA -0.162 4.309 4.470 0.001 0.000 0.236 60 S C 1.551 176.160 174.600 0.015 0.000 1.007 60 S CA 0.959 59.193 58.200 0.057 0.000 0.965 60 S CB -0.459 62.752 63.200 0.020 0.000 0.773 60 S HN 0.584 nan 8.310 nan 0.000 0.504 61 R N 0.307 120.770 120.500 -0.061 0.000 2.328 61 R HA 0.037 4.378 4.340 0.001 0.000 0.207 61 R C -0.425 175.687 176.300 -0.314 0.000 1.056 61 R CA 0.592 56.562 56.100 -0.217 0.000 1.016 61 R CB -0.524 29.575 30.300 -0.335 0.000 0.872 61 R HN 0.239 nan 8.270 nan 0.000 0.471 62 F N 1.774 121.684 119.950 -0.067 0.000 2.394 62 F HA 0.336 4.864 4.527 0.001 0.000 0.340 62 F C 0.457 176.206 175.800 -0.084 0.000 1.105 62 F CA -0.278 57.668 58.000 -0.091 0.000 1.124 62 F CB 1.734 40.700 39.000 -0.055 0.000 1.145 62 F HN 0.089 nan 8.300 nan 0.000 0.505 63 S N 1.280 117.013 115.700 0.054 0.000 2.550 63 S HA 0.896 5.367 4.470 0.001 0.000 0.270 63 S C -0.834 173.737 174.600 -0.047 0.000 1.145 63 S CA -0.822 57.385 58.200 0.012 0.000 0.852 63 S CB 1.633 64.826 63.200 -0.012 0.000 1.119 63 S HN 0.949 nan 8.310 nan 0.000 0.465 64 G N 0.313 109.117 108.800 0.006 0.000 2.519 64 G HA2 0.773 4.734 3.960 0.001 0.000 0.307 64 G HA3 0.773 4.734 3.960 0.001 0.000 0.307 64 G C -0.694 174.267 174.900 0.102 0.000 1.266 64 G CA -0.388 44.734 45.100 0.037 0.000 0.970 64 G HN 1.658 nan 8.290 nan 0.000 0.481 65 S N -0.744 115.041 115.700 0.142 0.000 2.671 65 S HA 0.962 5.432 4.470 0.001 0.000 0.277 65 S C -0.012 174.672 174.600 0.140 0.000 1.165 65 S CA 0.098 58.366 58.200 0.114 0.000 0.822 65 S CB 1.679 64.902 63.200 0.039 0.000 1.150 65 S HN 2.673 nan 8.310 nan 0.000 0.479 66 G N -0.027 108.780 108.800 0.012 0.000 2.479 66 G HA2 0.458 4.419 3.960 0.001 0.000 0.686 66 G HA3 0.458 4.419 3.960 0.001 0.000 0.686 66 G C -0.519 174.169 174.900 -0.354 0.000 1.295 66 G CA 0.185 45.156 45.100 -0.215 0.000 0.922 66 G HN 2.495 nan 8.290 nan 0.000 0.582 67 S N -1.518 113.724 115.700 -0.764 0.000 2.627 67 S HA 0.921 5.392 4.470 0.001 0.000 0.268 67 S C 1.164 175.428 174.600 -0.560 0.000 1.130 67 S CA 0.712 58.607 58.200 -0.508 0.000 0.819 67 S CB 1.146 64.259 63.200 -0.145 0.000 1.100 67 S HN 3.168 nan 8.310 nan 0.000 0.465 68 G N 1.533 110.251 108.800 -0.136 0.000 2.687 68 G HA2 -0.341 3.620 3.960 0.001 0.000 0.303 68 G HA3 -0.341 3.620 3.960 0.001 0.000 0.303 68 G C 0.911 175.851 174.900 0.068 0.000 1.209 68 G CA 1.643 46.723 45.100 -0.033 0.000 0.968 68 G HN 2.310 nan 8.290 nan 0.000 0.549 69 T N -2.529 112.001 114.554 -0.040 0.000 3.003 69 T HA 0.408 4.759 4.350 0.001 0.000 0.261 69 T C 0.219 174.951 174.700 0.053 0.000 1.003 69 T CA 1.192 63.348 62.100 0.094 0.000 0.917 69 T CB 0.769 69.666 68.868 0.048 0.000 1.084 69 T HN 0.633 nan 8.240 nan 0.000 0.522 70 D N 0.401 120.648 120.400 -0.255 0.000 2.481 70 D HA 0.474 5.115 4.640 0.001 0.000 0.246 70 D C -1.477 174.555 176.300 -0.447 0.000 1.109 70 D CA -0.489 53.406 54.000 -0.177 0.000 0.845 70 D CB 1.046 41.776 40.800 -0.115 0.000 1.160 70 D HN 0.110 nan 8.370 nan 0.000 0.534 71 F N 0.696 120.709 119.950 0.105 0.000 2.579 71 F HA 0.524 5.052 4.527 0.001 0.000 0.324 71 F C 0.595 176.572 175.800 0.296 0.000 1.058 71 F CA -0.568 57.546 58.000 0.190 0.000 0.944 71 F CB 2.392 41.510 39.000 0.196 0.000 1.245 71 F HN -0.026 nan 8.300 nan 0.000 0.477 72 T N 2.427 117.263 114.554 0.471 0.000 2.952 72 T HA 0.510 4.861 4.350 0.001 0.000 0.305 72 T C -1.769 172.907 174.700 -0.040 0.000 1.064 72 T CA -0.462 61.779 62.100 0.234 0.000 1.008 72 T CB 1.859 70.768 68.868 0.068 0.000 1.078 72 T HN 0.464 nan 8.240 nan 0.000 0.459 73 L N 2.755 123.647 121.223 -0.551 0.000 2.287 73 L HA 0.755 5.096 4.340 0.001 0.000 0.287 73 L C -0.523 176.058 176.870 -0.483 0.000 1.022 73 L CA 0.094 54.367 54.840 -0.946 0.000 0.814 73 L CB 1.411 42.343 42.059 -1.879 0.000 1.217 73 L HN 0.599 nan 8.230 nan 0.000 0.420 74 S N 5.963 121.476 115.700 -0.311 0.000 2.472 74 S HA 0.691 5.162 4.470 0.001 0.000 0.303 74 S C -0.440 174.006 174.600 -0.258 0.000 1.099 74 S CA -0.428 57.632 58.200 -0.234 0.000 1.077 74 S CB 1.130 64.237 63.200 -0.155 0.000 1.031 74 S HN 0.512 nan 8.310 nan 0.000 0.487 75 I N 2.928 123.315 120.570 -0.304 0.000 2.382 75 I HA 0.333 4.503 4.170 0.001 0.000 0.286 75 I C -0.043 175.882 176.117 -0.319 0.000 1.002 75 I CA -0.413 60.630 61.300 -0.429 0.000 1.135 75 I CB 1.465 39.161 38.000 -0.507 0.000 1.288 75 I HN 0.581 nan 8.210 nan 0.000 0.448 76 N N 4.442 122.958 118.700 -0.306 0.000 2.437 76 N HA 0.124 4.865 4.740 0.001 0.000 0.243 76 N C -0.202 175.180 175.510 -0.214 0.000 1.041 76 N CA 0.111 53.035 53.050 -0.211 0.000 0.940 76 N CB 0.572 38.962 38.487 -0.162 0.000 1.133 76 N HN 0.682 nan 8.380 nan 0.000 0.506 77 S N 2.352 117.946 115.700 -0.177 0.000 3.734 77 S HA -0.147 4.324 4.470 0.001 0.000 0.531 77 S C -0.264 174.216 174.600 -0.200 0.000 0.757 77 S CA -0.355 57.752 58.200 -0.155 0.000 1.388 77 S CB -1.208 61.917 63.200 -0.125 0.000 0.878 77 S HN 0.419 nan 8.310 nan 0.000 0.735 78 V N 4.725 124.512 119.914 -0.212 0.000 2.644 78 V HA 0.124 4.245 4.120 0.001 0.000 0.305 78 V C 0.987 176.928 176.094 -0.256 0.000 1.053 78 V CA 0.502 62.643 62.300 -0.265 0.000 1.186 78 V CB 0.589 32.268 31.823 -0.240 0.000 0.895 78 V HN 0.636 nan 8.190 nan 0.000 0.490 79 E N 2.534 122.561 120.200 -0.290 0.000 2.222 79 E HA 0.290 4.640 4.350 0.001 0.000 0.267 79 E C 1.254 177.615 176.600 -0.398 0.000 0.963 79 E CA 0.195 56.451 56.400 -0.240 0.000 0.837 79 E CB 1.686 31.299 29.700 -0.145 0.000 1.183 79 E HN 0.840 nan 8.360 nan 0.000 0.403 80 T N -1.476 112.917 114.554 -0.268 0.000 2.759 80 T HA -0.233 4.118 4.350 0.001 0.000 0.269 80 T C 1.319 175.912 174.700 -0.179 0.000 1.042 80 T CA 1.711 63.663 62.100 -0.248 0.000 1.140 80 T CB -0.181 68.733 68.868 0.077 0.000 0.864 80 T HN 0.640 nan 8.240 nan 0.000 0.455 81 E N 1.440 121.591 120.200 -0.082 0.000 2.333 81 E HA -0.166 4.185 4.350 0.001 0.000 0.198 81 E C 1.129 177.742 176.600 0.021 0.000 1.007 81 E CA 1.171 57.576 56.400 0.008 0.000 0.845 81 E CB -0.364 29.356 29.700 0.033 0.000 0.766 81 E HN 0.449 nan 8.360 nan 0.000 0.507 82 D N 0.408 120.756 120.400 -0.087 0.000 2.347 82 D HA -0.005 4.636 4.640 0.001 0.000 0.215 82 D C -0.186 176.200 176.300 0.145 0.000 0.976 82 D CA 0.286 54.331 54.000 0.075 0.000 0.884 82 D CB -0.168 40.621 40.800 -0.018 0.000 0.915 82 D HN 0.119 nan 8.370 nan 0.000 0.526 83 F N 1.096 121.142 119.950 0.161 0.000 2.578 83 F HA 0.400 4.928 4.527 0.001 0.000 0.376 83 F C 1.611 177.468 175.800 0.095 0.000 1.085 83 F CA 0.318 58.398 58.000 0.133 0.000 1.260 83 F CB 0.491 39.533 39.000 0.070 0.000 1.095 83 F HN -0.037 nan 8.300 nan 0.000 0.573 84 G N 2.792 111.776 108.800 0.306 0.000 2.350 84 G HA2 0.240 4.201 3.960 0.001 0.000 0.276 84 G HA3 0.240 4.201 3.960 0.001 0.000 0.276 84 G C -1.537 173.369 174.900 0.011 0.000 1.313 84 G CA -1.206 43.941 45.100 0.079 0.000 0.903 84 G HN 0.205 nan 8.290 nan 0.000 0.490 85 M N 0.163 119.661 119.600 -0.169 0.000 2.277 85 M HA 0.584 5.064 4.480 0.001 0.000 0.350 85 M C -1.296 174.693 176.300 -0.517 0.000 1.180 85 M CA -0.466 54.664 55.300 -0.282 0.000 1.103 85 M CB 0.816 33.234 32.600 -0.303 0.000 1.577 85 M HN 0.488 nan 8.290 nan 0.000 0.459 86 Y N 2.151 122.269 120.300 -0.303 0.000 2.338 86 Y HA 0.558 5.109 4.550 0.001 0.000 0.333 86 Y C -0.920 174.887 175.900 -0.155 0.000 0.968 86 Y CA -0.500 57.571 58.100 -0.049 0.000 1.123 86 Y CB 1.484 40.019 38.460 0.126 0.000 1.165 86 Y HN 0.455 nan 8.280 nan 0.000 0.452 87 F N 2.190 122.390 119.950 0.415 0.000 2.546 87 F HA 0.661 5.189 4.527 0.001 0.000 0.320 87 F C -0.063 175.889 175.800 0.253 0.000 1.076 87 F CA -1.272 56.911 58.000 0.306 0.000 0.928 87 F CB 1.346 40.469 39.000 0.205 0.000 1.189 87 F HN 0.512 nan 8.300 nan 0.000 0.465 88 c N 1.418 120.094 118.600 0.126 0.000 2.435 88 c HA 0.825 5.396 4.570 0.001 0.000 0.333 88 c C -0.700 173.317 174.090 -0.122 0.000 1.202 88 c CA -0.682 55.406 56.329 -0.402 0.000 1.830 88 c CB 1.310 43.180 42.510 -1.067 0.000 2.326 88 c HN 0.876 nan 8.230 nan 0.000 0.507 89 Q N 1.682 121.338 119.800 -0.240 0.000 2.331 89 Q HA 0.507 4.848 4.340 0.001 0.000 0.272 89 Q C -1.400 174.329 176.000 -0.451 0.000 1.062 89 Q CA -0.072 55.507 55.803 -0.372 0.000 0.806 89 Q CB 2.312 30.788 28.738 -0.438 0.000 1.312 89 Q HN 0.964 nan 8.270 nan 0.000 0.431 90 Q N 0.712 120.237 119.800 -0.457 0.000 2.245 90 Q HA 0.508 4.849 4.340 0.001 0.000 0.256 90 Q C -0.412 175.327 176.000 -0.435 0.000 0.942 90 Q CA -0.372 55.163 55.803 -0.446 0.000 0.896 90 Q CB 1.850 30.384 28.738 -0.341 0.000 1.272 90 Q HN 0.534 nan 8.270 nan 0.000 0.442 91 S N 0.594 116.037 115.700 -0.428 0.000 2.846 91 S HA 0.141 4.612 4.470 0.001 0.000 0.249 91 S C 0.581 175.103 174.600 -0.129 0.000 1.028 91 S CA -0.054 57.794 58.200 -0.586 0.000 1.043 91 S CB -0.222 62.639 63.200 -0.565 0.000 0.990 91 S HN 0.695 nan 8.310 nan 0.000 0.564 92 N N 2.069 120.720 118.700 -0.082 0.000 2.142 92 N HA 0.051 4.792 4.740 0.001 0.000 0.186 92 N C -0.150 175.421 175.510 0.102 0.000 1.023 92 N CA 1.061 54.116 53.050 0.008 0.000 0.852 92 N CB 0.212 38.685 38.487 -0.024 0.000 0.998 92 N HN 0.359 nan 8.380 nan 0.000 0.424 93 S N -1.202 114.576 115.700 0.130 0.000 2.541 93 S HA 0.231 4.702 4.470 0.001 0.000 0.280 93 S C -1.746 173.003 174.600 0.249 0.000 1.112 93 S CA -0.800 57.503 58.200 0.172 0.000 0.925 93 S CB 1.348 64.594 63.200 0.077 0.000 1.067 93 S HN 0.248 nan 8.310 nan 0.000 0.479 94 W N 5.601 126.944 121.300 0.071 0.000 2.351 94 W HA 0.380 5.041 4.660 0.002 0.000 0.311 94 W C -2.397 174.108 176.519 -0.023 0.000 1.168 94 W CA -1.793 55.538 57.345 -0.022 0.000 1.200 94 W CB 0.673 30.066 29.460 -0.111 0.000 1.221 94 W HN 0.469 nan 8.180 nan 0.000 0.519 95 P HA 0.086 nan 4.420 nan 0.000 0.275 95 P C -1.037 175.801 177.300 -0.769 0.000 1.227 95 P CA 0.064 62.152 63.100 -1.686 0.000 0.781 95 P CB 0.876 31.864 31.700 -1.187 0.000 0.906 96 Y N 1.081 120.840 120.300 -0.902 0.000 2.497 96 Y HA 0.259 4.810 4.550 0.001 0.000 0.334 96 Y C 1.567 177.181 175.900 -0.476 0.000 1.199 96 Y CA -0.321 57.512 58.100 -0.444 0.000 1.425 96 Y CB 0.025 38.324 38.460 -0.268 0.000 1.291 96 Y HN 0.393 nan 8.280 nan 0.000 0.562 97 T N -0.069 114.322 114.554 -0.270 0.000 2.906 97 T HA 0.782 5.133 4.350 0.001 0.000 0.295 97 T C -1.048 173.430 174.700 -0.370 0.000 1.075 97 T CA -0.905 61.045 62.100 -0.250 0.000 1.005 97 T CB 1.534 70.315 68.868 -0.145 0.000 1.136 97 T HN 0.180 nan 8.240 nan 0.000 0.498 98 F N 0.111 120.007 119.950 -0.089 0.000 2.538 98 F HA 0.698 5.225 4.527 0.001 0.000 0.325 98 F C 1.176 176.962 175.800 -0.022 0.000 1.066 98 F CA -0.585 57.371 58.000 -0.073 0.000 0.946 98 F CB 1.805 40.724 39.000 -0.134 0.000 1.199 98 F HN 1.014 nan 8.300 nan 0.000 0.473 99 G N 0.106 109.047 108.800 0.234 0.000 2.599 99 G HA2 0.377 4.338 3.960 0.001 0.000 0.264 99 G HA3 0.377 4.338 3.960 0.001 0.000 0.264 99 G C 0.959 176.031 174.900 0.287 0.000 1.200 99 G CA -0.280 44.928 45.100 0.180 0.000 0.896 99 G HN 0.948 nan 8.290 nan 0.000 0.536 100 G N -1.100 107.826 108.800 0.210 0.000 2.625 100 G HA2 0.448 4.409 3.960 0.001 0.000 0.214 100 G HA3 0.448 4.409 3.960 0.001 0.000 0.214 100 G C 1.036 176.114 174.900 0.297 0.000 1.132 100 G CA 0.966 46.201 45.100 0.224 0.000 0.782 100 G HN 1.975 nan 8.290 nan 0.000 0.538 101 G N -1.808 107.145 108.800 0.255 0.000 2.721 101 G HA2 0.094 4.054 3.960 0.001 0.000 0.686 101 G HA3 0.094 4.054 3.960 0.001 0.000 0.686 101 G C -0.514 174.335 174.900 -0.084 0.000 1.236 101 G CA -0.317 44.700 45.100 -0.139 0.000 0.786 101 G HN 0.594 nan 8.290 nan 0.000 0.616 102 T N 2.088 116.582 114.554 -0.101 0.000 2.812 102 T HA 0.544 4.895 4.350 0.001 0.000 0.282 102 T C 0.187 174.907 174.700 0.035 0.000 0.990 102 T CA -0.573 61.541 62.100 0.024 0.000 0.960 102 T CB 1.616 70.549 68.868 0.109 0.000 0.948 102 T HN 0.704 nan 8.240 nan 0.000 0.438 103 K N 3.286 123.709 120.400 0.039 0.000 2.234 103 K HA 0.473 4.794 4.320 0.001 0.000 0.277 103 K C -0.893 175.782 176.600 0.126 0.000 1.038 103 K CA -0.801 55.528 56.287 0.071 0.000 0.888 103 K CB 0.574 33.091 32.500 0.028 0.000 1.091 103 K HN 0.284 nan 8.250 nan 0.000 0.467 104 L N 4.765 126.127 121.223 0.231 0.000 2.261 104 L HA 0.281 4.621 4.340 0.001 0.000 0.289 104 L C -0.822 176.232 176.870 0.307 0.000 1.059 104 L CA 0.472 55.476 54.840 0.274 0.000 0.816 104 L CB 0.747 43.020 42.059 0.358 0.000 1.191 104 L HN 0.686 nan 8.230 nan 0.000 0.431 105 E N 4.009 124.292 120.200 0.138 0.000 2.277 105 E HA 0.390 4.741 4.350 0.001 0.000 0.266 105 E C -0.755 175.681 176.600 -0.274 0.000 0.901 105 E CA -0.984 55.328 56.400 -0.146 0.000 0.782 105 E CB 2.920 32.549 29.700 -0.119 0.000 1.228 105 E HN 0.564 nan 8.360 nan 0.000 0.424 106 I N 1.342 121.439 120.570 -0.788 0.000 2.823 106 I HA 0.113 4.283 4.170 0.001 0.000 0.290 106 I C -0.082 175.927 176.117 -0.181 0.000 1.091 106 I CA -0.024 60.981 61.300 -0.491 0.000 1.365 106 I CB 0.504 38.116 38.000 -0.646 0.000 1.427 106 I HN 0.406 nan 8.210 nan 0.000 0.583 107 K N 0.000 120.365 120.400 -0.058 0.000 2.780 107 K HA 0.000 4.321 4.320 0.001 0.000 0.191 107 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 107 K CB 0.000 32.500 32.500 0.000 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543