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 2qst_1_B DATA FIRST_RESID 0 DATA SEQUENCE AKLTIESTPF NVAEGKEVLL LVHNLPQHLF GYSWYKGERC DGNRQIIGYV DATA SEQUENCE IGTQQATPGP AYSGREIIYP NASLLIQNII QNDAGFYTLH VIKSDLVNEE DATA SEQUENCE ATGQFRVYPE L 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.596 177.584 0.021 0.000 1.274 0 A CA 0.000 52.045 52.037 0.013 0.000 0.836 0 A CB 0.000 19.006 19.000 0.010 0.000 0.831 1 K N 0.566 120.980 120.400 0.025 0.000 2.258 1 K HA 0.436 4.756 4.320 0.000 0.000 0.264 1 K C -0.411 176.215 176.600 0.043 0.000 1.007 1 K CA -0.331 55.973 56.287 0.029 0.000 0.941 1 K CB 0.589 33.105 32.500 0.027 0.000 0.966 1 K HN 0.437 nan 8.250 nan 0.000 0.480 2 L N 3.198 124.442 121.223 0.036 0.000 2.418 2 L HA 0.199 4.539 4.340 0.000 0.000 0.274 2 L C -0.996 175.907 176.870 0.054 0.000 1.135 2 L CA 0.976 55.841 54.840 0.041 0.000 0.870 2 L CB 0.673 42.740 42.059 0.013 0.000 1.154 2 L HN 0.649 nan 8.230 nan 0.000 0.462 3 T N 5.366 119.974 114.554 0.091 0.000 2.906 3 T HA 0.609 4.959 4.350 0.000 0.000 0.295 3 T C -0.149 174.608 174.700 0.094 0.000 1.061 3 T CA -0.538 61.631 62.100 0.115 0.000 1.000 3 T CB 1.431 70.402 68.868 0.171 0.000 1.103 3 T HN 0.427 nan 8.240 nan 0.000 0.486 4 I N 1.313 121.954 120.570 0.119 0.000 2.793 4 I HA 0.559 4.729 4.170 0.000 0.000 0.313 4 I C 0.192 176.378 176.117 0.114 0.000 0.998 4 I CA -0.677 60.694 61.300 0.119 0.000 1.140 4 I CB 1.574 39.720 38.000 0.244 0.000 1.327 4 I HN 0.633 nan 8.210 nan 0.000 0.491 5 E N 3.164 123.391 120.200 0.046 0.000 2.466 5 E HA 0.196 4.546 4.350 0.000 0.000 0.308 5 E C -1.268 175.361 176.600 0.048 0.000 0.933 5 E CA -0.418 56.039 56.400 0.095 0.000 0.800 5 E CB 1.290 31.074 29.700 0.140 0.000 1.434 5 E HN 0.696 nan 8.360 nan 0.000 0.389 6 S N 2.347 118.103 115.700 0.092 0.000 2.576 6 S HA 0.383 4.853 4.470 0.000 0.000 0.276 6 S C 0.091 174.705 174.600 0.023 0.000 1.339 6 S CA -0.201 57.995 58.200 -0.006 0.000 1.039 6 S CB 1.553 64.742 63.200 -0.019 0.000 0.902 6 S HN 0.376 nan 8.310 nan 0.000 0.516 7 T N 3.902 118.407 114.554 -0.082 0.000 3.422 7 T HA 0.390 4.741 4.350 0.000 0.000 0.327 7 T C -2.795 171.829 174.700 -0.127 0.000 0.840 7 T CA -0.762 61.304 62.100 -0.057 0.000 1.126 7 T CB 1.282 70.112 68.868 -0.063 0.000 1.008 7 T HN 0.583 nan 8.240 nan 0.000 0.485 8 P HA 0.374 nan 4.420 nan 0.000 0.278 8 P C 0.496 177.830 177.300 0.056 0.000 1.266 8 P CA -0.696 62.413 63.100 0.015 0.000 0.807 8 P CB 1.206 32.926 31.700 0.034 0.000 1.094 9 F N 0.680 120.649 119.950 0.032 0.000 2.335 9 F HA 0.083 4.611 4.527 0.001 0.000 0.296 9 F C 0.208 176.092 175.800 0.141 0.000 1.091 9 F CA 0.446 58.502 58.000 0.093 0.000 1.399 9 F CB 0.111 39.162 39.000 0.085 0.000 1.067 9 F HN 0.215 nan 8.300 nan 0.000 0.520 10 N N 0.626 119.550 118.700 0.372 0.000 2.558 10 N HA 0.343 5.084 4.740 0.000 0.000 0.242 10 N C -1.474 174.171 175.510 0.226 0.000 0.979 10 N CA -0.258 53.013 53.050 0.368 0.000 0.931 10 N CB 1.872 40.642 38.487 0.471 0.000 1.122 10 N HN -0.193 nan 8.380 nan 0.000 0.508 11 V N 1.191 121.086 119.914 -0.032 0.000 2.427 11 V HA 0.664 4.784 4.120 0.000 0.000 0.286 11 V C 0.447 176.105 176.094 -0.727 0.000 1.034 11 V CA -1.122 61.024 62.300 -0.257 0.000 0.893 11 V CB 1.275 32.965 31.823 -0.221 0.000 0.982 11 V HN 0.689 nan 8.190 nan 0.000 0.452 12 A N 3.801 126.131 122.820 -0.816 0.000 2.409 12 A HA 0.367 4.688 4.320 0.000 0.000 0.262 12 A C 0.427 177.758 177.584 -0.421 0.000 1.113 12 A CA -0.310 51.162 52.037 -0.940 0.000 0.790 12 A CB -0.118 18.662 19.000 -0.366 0.000 1.046 12 A HN 0.900 nan 8.150 nan 0.000 0.496 13 E N 0.464 120.477 120.200 -0.311 0.000 2.598 13 E HA 0.128 4.478 4.350 0.000 0.000 0.273 13 E C 1.452 177.983 176.600 -0.115 0.000 1.029 13 E CA 1.384 57.694 56.400 -0.149 0.000 0.985 13 E CB 0.157 29.811 29.700 -0.076 0.000 0.988 13 E HN 1.331 nan 8.360 nan 0.000 0.460 14 G N 2.241 110.988 108.800 -0.088 0.000 2.353 14 G HA2 -0.370 3.591 3.960 0.000 0.000 0.258 14 G HA3 -0.370 3.591 3.960 0.000 0.000 0.258 14 G C 0.535 175.382 174.900 -0.087 0.000 1.013 14 G CA 1.054 46.110 45.100 -0.073 0.000 0.622 14 G HN 0.463 nan 8.290 nan 0.000 0.535 15 K N 0.396 120.728 120.400 -0.115 0.000 2.952 15 K HA 0.594 4.915 4.320 0.000 0.000 0.323 15 K C 0.423 176.933 176.600 -0.150 0.000 1.003 15 K CA -0.049 56.165 56.287 -0.122 0.000 1.156 15 K CB 0.299 32.721 32.500 -0.130 0.000 1.339 15 K HN 0.462 nan 8.250 nan 0.000 0.516 16 E N -0.143 119.953 120.200 -0.174 0.000 2.369 16 E HA 0.464 4.814 4.350 0.000 0.000 0.270 16 E C -1.765 174.654 176.600 -0.301 0.000 0.909 16 E CA -0.843 55.428 56.400 -0.216 0.000 0.775 16 E CB 2.703 32.303 29.700 -0.168 0.000 1.270 16 E HN 0.089 nan 8.360 nan 0.000 0.445 17 V N 1.956 121.623 119.914 -0.412 0.000 2.841 17 V HA 0.566 4.686 4.120 0.000 0.000 0.310 17 V C -1.886 173.930 176.094 -0.463 0.000 1.090 17 V CA -0.793 61.189 62.300 -0.530 0.000 0.930 17 V CB 1.871 33.093 31.823 -1.002 0.000 1.014 17 V HN 0.564 nan 8.190 nan 0.000 0.425 18 L N 6.697 127.696 121.223 -0.374 0.000 2.319 18 L HA 0.638 4.978 4.340 0.000 0.000 0.281 18 L C -1.138 175.541 176.870 -0.319 0.000 1.005 18 L CA -0.114 54.531 54.840 -0.325 0.000 0.828 18 L CB 1.513 43.423 42.059 -0.248 0.000 1.227 18 L HN 0.677 nan 8.230 nan 0.000 0.415 19 L N 6.570 127.569 121.223 -0.373 0.000 2.334 19 L HA 0.331 4.671 4.340 0.000 0.000 0.286 19 L C -0.206 176.557 176.870 -0.179 0.000 1.108 19 L CA -0.160 54.509 54.840 -0.285 0.000 0.875 19 L CB 0.352 42.150 42.059 -0.435 0.000 1.246 19 L HN 0.585 nan 8.230 nan 0.000 0.439 20 L N 3.532 124.655 121.223 -0.168 0.000 2.439 20 L HA 0.252 4.592 4.340 0.000 0.000 0.269 20 L C -0.093 176.615 176.870 -0.271 0.000 1.179 20 L CA -0.236 54.468 54.840 -0.226 0.000 0.828 20 L CB 1.043 42.941 42.059 -0.269 0.000 1.106 20 L HN 0.231 nan 8.230 nan 0.000 0.467 21 V N 2.091 121.847 119.914 -0.263 0.000 2.407 21 V HA 0.324 4.444 4.120 0.000 0.000 0.291 21 V C -0.450 175.528 176.094 -0.193 0.000 1.018 21 V CA -0.791 61.399 62.300 -0.183 0.000 0.842 21 V CB 1.054 32.854 31.823 -0.038 0.000 0.996 21 V HN 0.530 nan 8.190 nan 0.000 0.426 22 H N 4.726 123.815 119.070 0.033 0.000 2.458 22 H HA 0.470 5.027 4.556 0.001 0.000 0.330 22 H C 0.284 175.622 175.328 0.016 0.000 1.111 22 H CA -0.622 55.439 56.048 0.021 0.000 1.245 22 H CB 1.303 31.081 29.762 0.027 0.000 1.456 22 H HN 0.714 nan 8.280 nan 0.000 0.488 23 N N 0.983 119.770 118.700 0.145 0.000 2.862 23 N HA -0.170 4.571 4.740 0.000 0.000 0.246 23 N C -0.743 174.801 175.510 0.057 0.000 1.101 23 N CA 0.017 53.117 53.050 0.083 0.000 0.679 23 N CB -1.249 37.283 38.487 0.076 0.000 0.986 23 N HN 0.364 nan 8.380 nan 0.000 0.557 24 L N 1.157 122.413 121.223 0.056 0.000 2.578 24 L HA 0.130 4.471 4.340 0.000 0.000 0.279 24 L C -0.955 175.949 176.870 0.056 0.000 1.227 24 L CA -0.296 54.581 54.840 0.062 0.000 0.900 24 L CB -0.563 41.551 42.059 0.092 0.000 1.144 24 L HN 0.226 nan 8.230 nan 0.000 0.496 25 P HA 0.163 nan 4.420 nan 0.000 0.276 25 P C -0.915 176.393 177.300 0.013 0.000 1.261 25 P CA -0.687 62.430 63.100 0.028 0.000 0.800 25 P CB 0.698 32.419 31.700 0.036 0.000 1.066 26 Q N -0.768 118.990 119.800 -0.069 0.000 2.312 26 Q HA 0.206 4.546 4.340 0.000 0.000 0.236 26 Q C -0.359 175.558 176.000 -0.139 0.000 0.965 26 Q CA -0.374 55.316 55.803 -0.188 0.000 0.894 26 Q CB 0.073 28.549 28.738 -0.436 0.000 1.225 26 Q HN 0.577 nan 8.270 nan 0.000 0.478 27 H N -1.187 117.924 119.070 0.069 0.000 2.984 27 H HA -0.132 4.425 4.556 0.000 0.000 0.297 27 H C -0.853 174.526 175.328 0.084 0.000 1.295 27 H CA -0.527 55.561 56.048 0.066 0.000 1.158 27 H CB -1.959 27.834 29.762 0.050 0.000 1.361 27 H HN 0.425 nan 8.280 nan 0.000 0.416 28 L N -0.356 120.975 121.223 0.181 0.000 2.472 28 L HA 0.110 4.450 4.340 0.000 0.000 0.260 28 L C 1.394 178.348 176.870 0.140 0.000 1.209 28 L CA 0.396 55.325 54.840 0.148 0.000 0.817 28 L CB 0.178 42.318 42.059 0.134 0.000 1.106 28 L HN 0.249 nan 8.230 nan 0.000 0.479 29 F N -0.472 119.432 119.950 -0.076 0.000 2.577 29 F HA 0.546 5.074 4.527 0.000 0.000 0.282 29 F C 0.603 176.241 175.800 -0.270 0.000 0.957 29 F CA 0.509 58.431 58.000 -0.130 0.000 1.168 29 F CB 0.690 39.641 39.000 -0.082 0.000 0.958 29 F HN 0.375 nan 8.300 nan 0.000 0.702 30 G N -0.857 107.605 108.800 -0.563 0.000 2.550 30 G HA2 0.489 4.449 3.960 0.000 0.000 0.293 30 G HA3 0.489 4.449 3.960 0.000 0.000 0.293 30 G C -2.385 172.217 174.900 -0.496 0.000 1.402 30 G CA -0.621 43.995 45.100 -0.807 0.000 0.784 30 G HN 0.109 nan 8.290 nan 0.000 0.482 31 Y N -0.473 119.837 120.300 0.017 0.000 2.562 31 Y HA 0.743 5.294 4.550 0.000 0.000 0.345 31 Y C 0.241 176.194 175.900 0.088 0.000 1.045 31 Y CA -1.128 57.014 58.100 0.069 0.000 1.028 31 Y CB 2.550 41.056 38.460 0.075 0.000 1.297 31 Y HN 0.736 nan 8.280 nan 0.000 0.463 32 S N -0.398 115.443 115.700 0.235 0.000 2.548 32 S HA 0.692 5.162 4.470 0.000 0.000 0.286 32 S C -1.736 172.886 174.600 0.036 0.000 1.098 32 S CA -0.874 57.404 58.200 0.129 0.000 0.930 32 S CB 1.466 64.691 63.200 0.041 0.000 1.070 32 S HN 0.639 nan 8.310 nan 0.000 0.480 33 W N 1.013 122.309 121.300 -0.006 0.000 2.573 33 W HA 0.667 5.327 4.660 0.000 0.000 0.326 33 W C -1.226 175.209 176.519 -0.140 0.000 1.049 33 W CA -0.403 56.992 57.345 0.083 0.000 1.220 33 W CB 1.256 30.796 29.460 0.133 0.000 1.373 33 W HN 0.662 nan 8.180 nan 0.000 0.507 34 Y N 1.801 122.353 120.300 0.420 0.000 2.462 34 Y HA 0.329 4.879 4.550 0.000 0.000 0.346 34 Y C 0.148 176.190 175.900 0.237 0.000 0.976 34 Y CA -1.593 56.660 58.100 0.255 0.000 1.044 34 Y CB 1.804 40.351 38.460 0.144 0.000 1.230 34 Y HN 0.202 nan 8.280 nan 0.000 0.455 35 K N 1.607 122.128 120.400 0.202 0.000 2.326 35 K HA 0.548 4.868 4.320 0.000 0.000 0.275 35 K C 0.546 177.127 176.600 -0.032 0.000 1.018 35 K CA 1.053 57.255 56.287 -0.141 0.000 0.962 35 K CB 0.214 32.603 32.500 -0.184 0.000 0.953 35 K HN 0.921 nan 8.250 nan 0.000 0.475 36 G N 2.436 111.176 108.800 -0.099 0.000 2.545 36 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 36 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 36 G C 0.188 175.148 174.900 0.101 0.000 1.314 36 G CA 0.063 45.191 45.100 0.045 0.000 0.906 36 G HN 0.614 nan 8.290 nan 0.000 0.563 37 E N -0.613 119.601 120.200 0.022 0.000 2.228 37 E HA 0.268 4.618 4.350 0.000 0.000 0.197 37 E C 2.084 178.644 176.600 -0.067 0.000 0.909 37 E CA 0.807 57.156 56.400 -0.084 0.000 0.911 37 E CB 0.939 30.514 29.700 -0.207 0.000 0.887 37 E HN 0.486 nan 8.360 nan 0.000 0.481 38 R N -1.849 118.624 120.500 -0.045 0.000 2.433 38 R HA 0.078 4.418 4.340 0.000 0.000 0.029 38 R C -0.130 176.143 176.300 -0.045 0.000 0.820 38 R CA 0.380 56.451 56.100 -0.049 0.000 3.313 38 R CB -0.049 30.202 30.300 -0.081 0.000 0.894 38 R HN 0.057 nan 8.270 nan 0.000 0.556 39 C N 2.462 121.732 119.300 -0.051 0.000 2.438 39 C HA 0.353 4.813 4.460 0.000 0.000 0.366 39 C C 0.069 175.037 174.990 -0.037 0.000 1.390 39 C CA -0.473 58.519 59.018 -0.043 0.000 1.725 39 C CB -0.311 27.404 27.740 -0.041 0.000 2.664 39 C HN 0.398 nan 8.230 nan 0.000 0.578 40 D N 0.782 121.163 120.400 -0.032 0.000 2.349 40 D HA 0.131 4.771 4.640 0.000 0.000 0.215 40 D C 1.662 177.956 176.300 -0.011 0.000 1.016 40 D CA 0.802 54.792 54.000 -0.017 0.000 0.870 40 D CB -0.009 40.790 40.800 -0.002 0.000 0.917 40 D HN 0.581 nan 8.370 nan 0.000 0.524 41 G N 1.808 110.592 108.800 -0.028 0.000 2.352 41 G HA2 -0.339 3.621 3.960 0.000 0.000 0.283 41 G HA3 -0.339 3.621 3.960 0.000 0.000 0.283 41 G C 0.437 175.343 174.900 0.010 0.000 0.946 41 G CA 0.221 45.307 45.100 -0.024 0.000 1.317 41 G HN 0.268 nan 8.290 nan 0.000 0.478 42 N N 0.277 118.997 118.700 0.033 0.000 2.377 42 N HA 0.251 4.991 4.740 0.000 0.000 0.259 42 N C 0.385 176.008 175.510 0.189 0.000 1.332 42 N CA 0.111 53.217 53.050 0.094 0.000 0.877 42 N CB 0.282 38.818 38.487 0.081 0.000 1.299 42 N HN 0.977 nan 8.380 nan 0.000 0.501 43 R N -0.404 120.232 120.500 0.226 0.000 1.430 43 R HA -0.220 4.121 4.340 0.000 0.000 0.404 43 R C -0.545 175.887 176.300 0.221 0.000 1.314 43 R CA 0.156 56.388 56.100 0.219 0.000 1.171 43 R CB -1.498 28.873 30.300 0.117 0.000 3.410 43 R HN 0.381 nan 8.270 nan 0.000 0.488 44 Q N 3.055 122.892 119.800 0.062 0.000 2.330 44 Q HA 0.090 4.430 4.340 0.000 0.000 0.279 44 Q C 0.502 176.424 176.000 -0.130 0.000 1.024 44 Q CA 0.152 55.697 55.803 -0.429 0.000 0.900 44 Q CB 0.636 29.112 28.738 -0.436 0.000 1.221 44 Q HN 0.638 nan 8.270 nan 0.000 0.396 45 I N 3.770 124.281 120.570 -0.097 0.000 2.185 45 I HA 0.050 4.221 4.170 0.000 0.000 0.235 45 I C 0.926 177.135 176.117 0.154 0.000 1.069 45 I CA 0.782 62.134 61.300 0.087 0.000 1.354 45 I CB 0.164 38.260 38.000 0.160 0.000 1.093 45 I HN 0.619 nan 8.210 nan 0.000 0.411 46 I N -0.580 120.074 120.570 0.140 0.000 2.827 46 I HA 0.566 4.736 4.170 0.000 0.000 0.298 46 I C -0.852 175.355 176.117 0.151 0.000 1.235 46 I CA -0.601 60.803 61.300 0.173 0.000 1.021 46 I CB 2.116 40.269 38.000 0.255 0.000 1.259 46 I HN 0.092 nan 8.210 nan 0.000 0.427 47 G N 3.948 112.822 108.800 0.123 0.000 2.533 47 G HA2 0.631 4.591 3.960 0.000 0.000 0.304 47 G HA3 0.631 4.591 3.960 0.000 0.000 0.304 47 G C -2.444 172.584 174.900 0.213 0.000 1.263 47 G CA -0.379 44.809 45.100 0.146 0.000 0.964 47 G HN 0.546 nan 8.290 nan 0.000 0.479 48 Y N 0.627 120.948 120.300 0.035 0.000 2.442 48 Y HA 0.516 5.066 4.550 0.000 0.000 0.330 48 Y C -1.171 174.587 175.900 -0.236 0.000 1.100 48 Y CA -0.944 57.130 58.100 -0.044 0.000 1.034 48 Y CB 1.931 40.425 38.460 0.058 0.000 1.285 48 Y HN 0.479 nan 8.280 nan 0.000 0.440 49 V N 8.228 127.474 119.914 -1.112 0.000 2.407 49 V HA 0.197 4.317 4.120 0.000 0.000 0.278 49 V C 1.315 176.507 176.094 -1.504 0.000 1.037 49 V CA -0.203 61.364 62.300 -1.222 0.000 0.900 49 V CB 1.198 32.505 31.823 -0.860 0.000 0.983 49 V HN 0.998 nan 8.190 nan 0.000 0.459 50 I N 3.477 123.377 120.570 -1.116 0.000 2.248 50 I HA -0.230 3.940 4.170 0.000 0.000 0.248 50 I C 2.332 178.252 176.117 -0.327 0.000 1.107 50 I CA 2.303 63.239 61.300 -0.607 0.000 1.373 50 I CB -0.206 37.581 38.000 -0.356 0.000 1.055 50 I HN 0.867 nan 8.210 nan 0.000 0.418 51 G N -0.144 108.459 108.800 -0.328 0.000 2.404 51 G HA2 -0.143 3.817 3.960 0.000 0.000 0.214 51 G HA3 -0.143 3.817 3.960 0.000 0.000 0.214 51 G C 0.908 175.750 174.900 -0.098 0.000 1.189 51 G CA 0.792 45.810 45.100 -0.137 0.000 0.789 51 G HN 0.445 nan 8.290 nan 0.000 0.533 52 T N -0.450 113.982 114.554 -0.205 0.000 2.716 52 T HA 0.124 4.475 4.350 0.000 0.000 0.335 52 T C 1.109 175.845 174.700 0.060 0.000 1.081 52 T CA 0.703 62.749 62.100 -0.090 0.000 1.073 52 T CB 0.550 69.327 68.868 -0.151 0.000 0.993 52 T HN 0.312 nan 8.240 nan 0.000 0.547 53 Q N 0.058 119.888 119.800 0.049 0.000 2.425 53 Q HA 0.165 4.505 4.340 0.000 0.000 0.204 53 Q C 0.840 176.889 176.000 0.081 0.000 0.933 53 Q CA 0.362 56.203 55.803 0.064 0.000 0.939 53 Q CB -0.126 28.628 28.738 0.027 0.000 1.044 53 Q HN 0.838 nan 8.270 nan 0.000 0.513 54 Q N -0.797 119.071 119.800 0.114 0.000 2.553 54 Q HA 0.782 5.122 4.340 0.000 0.000 0.293 54 Q C -1.585 174.533 176.000 0.197 0.000 1.038 54 Q CA -1.166 54.695 55.803 0.098 0.000 0.777 54 Q CB 1.438 30.194 28.738 0.030 0.000 1.487 54 Q HN -0.020 nan 8.270 nan 0.000 0.426 55 A N 0.773 123.663 122.820 0.117 0.000 2.337 55 A HA 0.731 5.051 4.320 0.000 0.000 0.331 55 A C -0.708 176.888 177.584 0.019 0.000 1.137 55 A CA -0.572 51.548 52.037 0.138 0.000 0.807 55 A CB 1.805 20.854 19.000 0.082 0.000 1.250 55 A HN 0.646 nan 8.150 nan 0.000 0.468 56 T N 3.968 118.533 114.554 0.019 0.000 2.771 56 T HA 0.581 4.931 4.350 0.000 0.000 0.281 56 T C -2.726 171.912 174.700 -0.103 0.000 0.982 56 T CA -1.011 61.061 62.100 -0.047 0.000 0.978 56 T CB 1.280 70.141 68.868 -0.011 0.000 0.930 56 T HN 0.512 nan 8.240 nan 0.000 0.447 57 P HA 0.301 nan 4.420 nan 0.000 0.282 57 P C 0.224 177.479 177.300 -0.076 0.000 1.262 57 P CA -0.243 62.678 63.100 -0.299 0.000 0.773 57 P CB 0.712 32.067 31.700 -0.574 0.000 0.879 58 G N 4.444 113.259 108.800 0.025 0.000 2.562 58 G HA2 0.281 4.241 3.960 0.000 0.000 0.275 58 G HA3 0.281 4.241 3.960 0.000 0.000 0.275 58 G C -1.401 173.541 174.900 0.071 0.000 1.196 58 G CA -1.438 43.679 45.100 0.029 0.000 0.908 58 G HN 0.292 nan 8.290 nan 0.000 0.524 59 P HA -0.114 nan 4.420 nan 0.000 0.221 59 P C 1.402 178.755 177.300 0.089 0.000 1.145 59 P CA 1.517 64.659 63.100 0.068 0.000 0.795 59 P CB 0.225 31.959 31.700 0.056 0.000 0.775 60 A N -1.899 120.976 122.820 0.092 0.000 2.238 60 A HA -0.025 4.295 4.320 0.000 0.000 0.208 60 A C 0.791 178.446 177.584 0.118 0.000 1.177 60 A CA -0.392 51.699 52.037 0.091 0.000 0.804 60 A CB -1.319 17.729 19.000 0.080 0.000 0.823 60 A HN 0.094 nan 8.150 nan 0.000 0.482 61 Y N 1.247 121.556 120.300 0.016 0.000 2.788 61 Y HA 0.083 4.633 4.550 0.000 0.000 0.341 61 Y C 1.506 177.414 175.900 0.014 0.000 1.258 61 Y CA 0.835 58.942 58.100 0.013 0.000 1.503 61 Y CB 0.767 39.230 38.460 0.005 0.000 1.325 61 Y HN 0.197 nan 8.280 nan 0.000 0.614 62 S N 1.502 116.929 115.700 -0.455 0.000 2.733 62 S HA 0.341 4.811 4.470 0.000 0.000 0.247 62 S C 1.118 175.501 174.600 -0.361 0.000 1.043 62 S CA 0.199 58.235 58.200 -0.275 0.000 1.066 62 S CB 0.218 63.314 63.200 -0.175 0.000 1.045 62 S HN 1.623 nan 8.310 nan 0.000 0.586 63 G N 2.437 110.741 108.800 -0.827 0.000 2.234 63 G HA2 -0.264 3.696 3.960 0.000 0.000 0.235 63 G HA3 -0.264 3.696 3.960 0.000 0.000 0.235 63 G C 0.887 175.587 174.900 -0.333 0.000 0.997 63 G CA 0.166 45.047 45.100 -0.365 0.000 0.623 63 G HN 0.537 nan 8.290 nan 0.000 0.514 64 R N 0.821 121.078 120.500 -0.404 0.000 2.362 64 R HA 0.238 4.578 4.340 0.000 0.000 0.227 64 R C 0.073 176.232 176.300 -0.235 0.000 0.905 64 R CA 0.490 56.446 56.100 -0.240 0.000 1.067 64 R CB 0.348 30.538 30.300 -0.185 0.000 1.078 64 R HN 0.599 nan 8.270 nan 0.000 0.516 65 E N 1.376 121.388 120.200 -0.313 0.000 2.195 65 E HA 0.430 4.780 4.350 0.000 0.000 0.271 65 E C -0.717 175.838 176.600 -0.075 0.000 0.923 65 E CA -0.891 55.388 56.400 -0.201 0.000 0.790 65 E CB 2.124 31.706 29.700 -0.197 0.000 1.155 65 E HN -0.139 nan 8.360 nan 0.000 0.402 66 I N 1.928 122.437 120.570 -0.102 0.000 2.647 66 I HA 0.418 4.588 4.170 0.000 0.000 0.295 66 I C -0.557 175.489 176.117 -0.118 0.000 1.078 66 I CA -0.780 60.453 61.300 -0.111 0.000 1.048 66 I CB 2.264 40.143 38.000 -0.201 0.000 1.239 66 I HN 0.603 nan 8.210 nan 0.000 0.421 67 I N 5.163 125.673 120.570 -0.101 0.000 2.474 67 I HA 0.461 4.631 4.170 0.000 0.000 0.294 67 I C -1.332 174.721 176.117 -0.107 0.000 1.005 67 I CA -0.491 60.809 61.300 0.001 0.000 1.113 67 I CB 1.154 39.261 38.000 0.177 0.000 1.289 67 I HN 0.445 nan 8.210 nan 0.000 0.436 68 Y N 7.573 127.839 120.300 -0.056 0.000 2.376 68 Y HA 0.368 4.918 4.550 0.000 0.000 0.325 68 Y C -1.665 174.211 175.900 -0.040 0.000 1.199 68 Y CA -1.335 56.713 58.100 -0.086 0.000 1.206 68 Y CB 0.814 39.237 38.460 -0.061 0.000 1.229 68 Y HN 0.473 nan 8.280 nan 0.000 0.480 69 P HA -0.237 nan 4.420 nan 0.000 0.216 69 P C 0.749 178.255 177.300 0.342 0.000 1.154 69 P CA 1.982 65.186 63.100 0.172 0.000 0.865 69 P CB 0.102 31.881 31.700 0.132 0.000 0.789 70 N N -0.731 118.099 118.700 0.217 0.000 2.575 70 N HA 0.030 4.770 4.740 0.000 0.000 0.192 70 N C 0.832 176.331 175.510 -0.018 0.000 1.200 70 N CA 0.934 54.063 53.050 0.132 0.000 0.897 70 N CB -0.672 37.854 38.487 0.066 0.000 0.990 70 N HN 0.177 nan 8.380 nan 0.000 0.449 71 A N -1.755 121.033 122.820 -0.052 0.000 3.645 71 A HA -0.190 4.130 4.320 0.000 0.000 0.235 71 A C 0.629 178.294 177.584 0.137 0.000 0.973 71 A CA 0.562 52.406 52.037 -0.322 0.000 1.703 71 A CB -2.588 15.895 19.000 -0.862 0.000 0.886 71 A HN 0.415 nan 8.150 nan 0.000 0.780 72 S N -0.236 115.521 115.700 0.095 0.000 2.558 72 S HA 0.410 4.881 4.470 0.000 0.000 0.288 72 S C -0.117 174.497 174.600 0.022 0.000 1.318 72 S CA 0.676 58.899 58.200 0.038 0.000 1.056 72 S CB 1.159 64.265 63.200 -0.156 0.000 0.853 72 S HN 1.421 nan 8.310 nan 0.000 0.505 73 L N 3.482 124.511 121.223 -0.324 0.000 2.305 73 L HA 0.634 4.974 4.340 0.000 0.000 0.284 73 L C -0.940 175.689 176.870 -0.401 0.000 1.013 73 L CA -0.664 53.844 54.840 -0.553 0.000 0.819 73 L CB 1.270 42.481 42.059 -1.413 0.000 1.227 73 L HN 0.649 nan 8.230 nan 0.000 0.417 74 L N 6.595 127.695 121.223 -0.205 0.000 2.272 74 L HA 0.649 4.989 4.340 0.000 0.000 0.289 74 L C -1.021 175.702 176.870 -0.245 0.000 1.032 74 L CA 0.121 54.850 54.840 -0.186 0.000 0.810 74 L CB 0.927 42.989 42.059 0.006 0.000 1.205 74 L HN 0.578 nan 8.230 nan 0.000 0.422 75 I N 4.735 125.118 120.570 -0.312 0.000 2.474 75 I HA 0.472 4.643 4.170 0.000 0.000 0.294 75 I C -0.472 175.506 176.117 -0.233 0.000 1.005 75 I CA -0.503 60.636 61.300 -0.267 0.000 1.113 75 I CB 1.825 39.656 38.000 -0.281 0.000 1.289 75 I HN 0.643 nan 8.210 nan 0.000 0.436 76 Q N 3.764 123.459 119.800 -0.176 0.000 2.445 76 Q HA 0.489 4.829 4.340 0.000 0.000 0.281 76 Q C -0.663 175.265 176.000 -0.120 0.000 1.101 76 Q CA -1.174 54.542 55.803 -0.146 0.000 0.833 76 Q CB 1.117 29.785 28.738 -0.117 0.000 1.416 76 Q HN 0.437 nan 8.270 nan 0.000 0.451 77 N N 1.034 119.672 118.700 -0.103 0.000 2.650 77 N HA -0.164 4.577 4.740 0.000 0.000 0.272 77 N C -0.873 174.589 175.510 -0.079 0.000 1.058 77 N CA 0.614 53.614 53.050 -0.083 0.000 0.765 77 N CB -0.677 37.769 38.487 -0.068 0.000 0.902 77 N HN 0.526 nan 8.380 nan 0.000 0.551 78 I N 1.891 122.407 120.570 -0.089 0.000 2.648 78 I HA 0.082 4.252 4.170 0.000 0.000 0.284 78 I C 1.553 177.645 176.117 -0.041 0.000 1.153 78 I CA 0.036 61.300 61.300 -0.060 0.000 1.426 78 I CB 0.247 38.200 38.000 -0.079 0.000 1.381 78 I HN 0.260 nan 8.210 nan 0.000 0.571 79 I N 2.869 123.430 120.570 -0.014 0.000 2.863 79 I HA 0.345 4.515 4.170 0.000 0.000 0.311 79 I C 0.960 177.076 176.117 -0.003 0.000 1.026 79 I CA -0.887 60.405 61.300 -0.014 0.000 1.077 79 I CB 1.379 39.372 38.000 -0.012 0.000 1.262 79 I HN 0.388 nan 8.210 nan 0.000 0.461 80 Q N 1.781 121.575 119.800 -0.010 0.000 2.234 80 Q HA -0.198 4.143 4.340 0.000 0.000 0.206 80 Q C 1.450 177.438 176.000 -0.020 0.000 0.980 80 Q CA 1.879 57.675 55.803 -0.012 0.000 0.869 80 Q CB -0.458 28.275 28.738 -0.008 0.000 0.912 80 Q HN 0.778 nan 8.270 nan 0.000 0.436 81 N N 0.682 119.374 118.700 -0.013 0.000 2.453 81 N HA -0.113 4.628 4.740 0.000 0.000 0.183 81 N C 0.840 176.338 175.510 -0.020 0.000 1.041 81 N CA 0.765 53.803 53.050 -0.020 0.000 0.900 81 N CB 0.088 38.568 38.487 -0.011 0.000 0.961 81 N HN 0.137 nan 8.380 nan 0.000 0.443 82 D N 0.092 120.503 120.400 0.019 0.000 2.219 82 D HA -0.038 4.602 4.640 0.000 0.000 0.205 82 D C 0.444 176.681 176.300 -0.105 0.000 0.970 82 D CA 0.424 54.477 54.000 0.089 0.000 0.851 82 D CB -0.398 40.547 40.800 0.241 0.000 0.943 82 D HN 0.294 nan 8.370 nan 0.000 0.488 83 A N 0.141 122.823 122.820 -0.231 0.000 2.531 83 A HA 0.481 4.802 4.320 0.000 0.000 0.236 83 A C 1.059 178.359 177.584 -0.473 0.000 1.062 83 A CA 0.891 52.628 52.037 -0.499 0.000 0.760 83 A CB 0.219 19.049 19.000 -0.285 0.000 0.995 83 A HN 0.342 nan 8.150 nan 0.000 0.501 84 G N 0.201 108.621 108.800 -0.634 0.000 2.302 84 G HA2 0.324 4.285 3.960 0.000 0.000 0.276 84 G HA3 0.324 4.285 3.960 0.000 0.000 0.276 84 G C -0.634 173.930 174.900 -0.560 0.000 1.316 84 G CA -0.742 44.015 45.100 -0.572 0.000 0.988 84 G HN 0.730 nan 8.290 nan 0.000 0.479 85 F N -0.088 119.763 119.950 -0.165 0.000 2.382 85 F HA 0.716 5.243 4.527 0.000 0.000 0.331 85 F C 0.128 175.850 175.800 -0.129 0.000 1.121 85 F CA 0.223 58.202 58.000 -0.034 0.000 1.183 85 F CB 1.059 40.053 39.000 -0.010 0.000 1.207 85 F HN 0.375 nan 8.300 nan 0.000 0.555 86 Y N -0.254 120.255 120.300 0.348 0.000 2.421 86 Y HA 0.409 4.960 4.550 0.000 0.000 0.339 86 Y C -0.390 175.783 175.900 0.456 0.000 0.996 86 Y CA -0.983 57.367 58.100 0.415 0.000 1.046 86 Y CB 2.343 41.073 38.460 0.450 0.000 1.226 86 Y HN 0.403 nan 8.280 nan 0.000 0.445 87 T N 4.700 119.565 114.554 0.519 0.000 2.792 87 T HA 0.443 4.793 4.350 0.000 0.000 0.280 87 T C -1.204 173.569 174.700 0.122 0.000 0.990 87 T CA -0.563 61.704 62.100 0.278 0.000 0.960 87 T CB 0.948 69.939 68.868 0.206 0.000 0.939 87 T HN 0.453 nan 8.240 nan 0.000 0.439 88 L N 4.200 125.216 121.223 -0.345 0.000 2.264 88 L HA 0.530 4.870 4.340 0.000 0.000 0.289 88 L C -0.829 175.927 176.870 -0.190 0.000 1.044 88 L CA -0.245 54.159 54.840 -0.727 0.000 0.807 88 L CB 0.276 41.561 42.059 -1.289 0.000 1.192 88 L HN 0.594 nan 8.230 nan 0.000 0.425 89 H N 3.798 122.811 119.070 -0.094 0.000 2.552 89 H HA 0.473 5.029 4.556 0.001 0.000 0.311 89 H C -0.546 174.817 175.328 0.058 0.000 1.071 89 H CA -0.284 55.781 56.048 0.028 0.000 1.307 89 H CB 1.315 31.170 29.762 0.155 0.000 1.416 89 H HN 0.531 nan 8.280 nan 0.000 0.464 90 V N 2.718 122.714 119.914 0.136 0.000 2.350 90 V HA 0.360 4.480 4.120 0.000 0.000 0.276 90 V C -0.053 176.158 176.094 0.194 0.000 1.028 90 V CA -0.800 61.634 62.300 0.224 0.000 0.860 90 V CB 0.949 32.897 31.823 0.208 0.000 0.990 90 V HN 0.510 nan 8.190 nan 0.000 0.453 91 I N 4.356 125.054 120.570 0.213 0.000 2.301 91 I HA 0.429 4.600 4.170 0.000 0.000 0.292 91 I C 0.586 176.830 176.117 0.212 0.000 1.046 91 I CA -0.243 61.184 61.300 0.211 0.000 1.282 91 I CB 0.627 38.800 38.000 0.288 0.000 1.409 91 I HN 0.741 nan 8.210 nan 0.000 0.484 92 K N 3.208 123.702 120.400 0.156 0.000 2.126 92 K HA 0.159 4.479 4.320 0.000 0.000 0.257 92 K C 1.331 178.003 176.600 0.122 0.000 1.007 92 K CA -0.195 56.181 56.287 0.148 0.000 0.928 92 K CB 1.067 33.636 32.500 0.116 0.000 1.013 92 K HN 0.651 nan 8.250 nan 0.000 0.473 93 S N 0.450 116.228 115.700 0.129 0.000 2.440 93 S HA -0.168 4.302 4.470 0.000 0.000 0.238 93 S C 1.044 175.620 174.600 -0.040 0.000 1.010 93 S CA 1.589 59.813 58.200 0.040 0.000 0.972 93 S CB -0.284 62.952 63.200 0.060 0.000 0.774 93 S HN 0.785 nan 8.310 nan 0.000 0.501 94 D N 0.485 120.883 120.400 -0.003 0.000 2.358 94 D HA 0.150 4.790 4.640 0.000 0.000 0.224 94 D C 0.733 177.019 176.300 -0.023 0.000 1.123 94 D CA -0.366 53.620 54.000 -0.023 0.000 0.833 94 D CB -0.134 40.666 40.800 -0.000 0.000 0.946 94 D HN 0.191 nan 8.370 nan 0.000 0.505 95 L N -0.843 120.363 121.223 -0.027 0.000 5.051 95 L HA -0.218 4.122 4.340 0.000 0.000 0.432 95 L C -0.008 176.869 176.870 0.011 0.000 1.055 95 L CA 0.531 55.358 54.840 -0.021 0.000 1.095 95 L CB -1.871 40.157 42.059 -0.050 0.000 1.957 95 L HN 0.132 nan 8.230 nan 0.000 0.727 96 V N 1.561 121.488 119.914 0.021 0.000 2.377 96 V HA 0.085 4.205 4.120 0.000 0.000 0.254 96 V C 1.100 177.219 176.094 0.041 0.000 1.060 96 V CA 0.434 62.749 62.300 0.026 0.000 1.068 96 V CB -0.068 31.772 31.823 0.028 0.000 1.113 96 V HN 0.633 nan 8.190 nan 0.000 0.484 97 N N 3.741 122.465 118.700 0.040 0.000 2.472 97 N HA 0.321 5.062 4.740 0.000 0.000 0.277 97 N C -0.225 175.289 175.510 0.006 0.000 1.081 97 N CA -0.717 52.363 53.050 0.051 0.000 0.973 97 N CB 1.476 40.019 38.487 0.094 0.000 1.105 97 N HN 0.657 nan 8.380 nan 0.000 0.470 98 E N 1.075 121.278 120.200 0.006 0.000 2.267 98 E HA 0.296 4.646 4.350 0.000 0.000 0.258 98 E C -0.880 175.656 176.600 -0.107 0.000 1.074 98 E CA -0.637 55.743 56.400 -0.034 0.000 0.915 98 E CB 1.086 30.784 29.700 -0.002 0.000 1.186 98 E HN 0.647 nan 8.360 nan 0.000 0.439 99 E N -0.553 119.571 120.200 -0.127 0.000 2.388 99 E HA 0.513 4.863 4.350 0.000 0.000 0.289 99 E C -2.053 174.473 176.600 -0.124 0.000 0.944 99 E CA -0.398 55.881 56.400 -0.202 0.000 0.792 99 E CB 1.744 31.267 29.700 -0.295 0.000 1.239 99 E HN 0.470 nan 8.360 nan 0.000 0.412 100 A N 2.189 124.938 122.820 -0.120 0.000 2.498 100 A HA 0.848 5.168 4.320 0.000 0.000 0.298 100 A C -0.963 176.618 177.584 -0.005 0.000 1.075 100 A CA -0.563 51.447 52.037 -0.046 0.000 0.714 100 A CB 2.173 21.158 19.000 -0.024 0.000 1.299 100 A HN 0.393 nan 8.150 nan 0.000 0.407 101 T N 0.624 115.221 114.554 0.072 0.000 2.861 101 T HA 0.730 5.080 4.350 0.000 0.000 0.287 101 T C 0.272 175.127 174.700 0.259 0.000 1.003 101 T CA 0.114 62.318 62.100 0.174 0.000 0.977 101 T CB 1.787 70.728 68.868 0.121 0.000 0.996 101 T HN 1.267 nan 8.240 nan 0.000 0.448 102 G N 1.152 110.177 108.800 0.374 0.000 3.140 102 G HA2 0.816 4.776 3.960 0.000 0.000 0.271 102 G HA3 0.816 4.776 3.960 0.000 0.000 0.271 102 G C -1.550 173.599 174.900 0.415 0.000 1.370 102 G CA -0.822 44.503 45.100 0.375 0.000 1.014 102 G HN 0.804 nan 8.290 nan 0.000 0.541 103 Q N -1.800 118.144 119.800 0.240 0.000 2.590 103 Q HA 0.720 5.061 4.340 0.000 0.000 0.295 103 Q C -1.798 174.050 176.000 -0.254 0.000 0.973 103 Q CA -1.027 54.754 55.803 -0.037 0.000 0.768 103 Q CB 2.332 30.854 28.738 -0.359 0.000 1.479 103 Q HN 1.040 nan 8.270 nan 0.000 0.419 104 F N -1.784 117.870 119.950 -0.494 0.000 2.686 104 F HA 0.853 5.380 4.527 0.000 0.000 0.311 104 F C -1.594 173.899 175.800 -0.511 0.000 1.128 104 F CA -1.019 56.518 58.000 -0.772 0.000 0.946 104 F CB 1.627 40.330 39.000 -0.495 0.000 1.336 104 F HN 0.581 nan 8.300 nan 0.000 0.457 105 R N 0.715 121.056 120.500 -0.265 0.000 2.854 105 R HA 0.863 5.203 4.340 0.000 0.000 0.271 105 R C -1.628 174.715 176.300 0.071 0.000 0.996 105 R CA -1.058 54.971 56.100 -0.117 0.000 0.961 105 R CB 2.420 32.690 30.300 -0.049 0.000 1.182 105 R HN 0.652 nan 8.270 nan 0.000 0.479 106 V N 2.484 122.416 119.914 0.031 0.000 2.555 106 V HA 0.528 4.648 4.120 0.000 0.000 0.302 106 V C -1.246 174.879 176.094 0.052 0.000 1.038 106 V CA -0.774 61.525 62.300 -0.003 0.000 0.887 106 V CB 1.347 33.166 31.823 -0.008 0.000 0.991 106 V HN 0.749 nan 8.190 nan 0.000 0.434 107 Y N 3.982 124.305 120.300 0.038 0.000 2.499 107 Y HA 0.921 5.471 4.550 0.001 0.000 0.347 107 Y C -2.963 172.948 175.900 0.019 0.000 0.987 107 Y CA -3.574 54.542 58.100 0.027 0.000 1.044 107 Y CB 1.617 40.096 38.460 0.032 0.000 1.245 107 Y HN 0.425 nan 8.280 nan 0.000 0.461 108 P HA 0.399 nan 4.420 nan 0.000 0.278 108 P C -1.199 176.232 177.300 0.218 0.000 1.258 108 P CA -0.303 62.883 63.100 0.142 0.000 0.811 108 P CB 2.149 33.900 31.700 0.086 0.000 1.063 109 E N 0.008 120.289 120.200 0.134 0.000 2.393 109 E HA 0.622 4.972 4.350 0.000 0.000 0.273 109 E C -0.714 175.925 176.600 0.065 0.000 0.918 109 E CA -0.827 55.647 56.400 0.123 0.000 0.773 109 E CB 1.253 31.035 29.700 0.135 0.000 1.275 109 E HN 0.356 nan 8.360 nan 0.000 0.451 110 L N 0.000 121.253 121.223 0.051 0.000 2.949 110 L HA 0.000 4.340 4.340 0.000 0.000 0.249 110 L CA 0.000 54.859 54.840 0.031 0.000 0.813 110 L CB 0.000 42.074 42.059 0.025 0.000 0.961 110 L HN 0.000 nan 8.230 nan 0.000 0.502