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 1s7t_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.145 176.117 0.047 0.000 1.063 1 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 1 I CB 0.000 37.950 38.000 -0.084 0.000 1.214 2 Q N 4.316 124.167 119.800 0.085 0.000 2.333 2 Q HA 0.624 4.963 4.340 -0.001 0.000 0.267 2 Q C -1.560 174.543 176.000 0.171 0.000 1.012 2 Q CA -0.939 54.956 55.803 0.153 0.000 0.824 2 Q CB 2.302 31.109 28.738 0.114 0.000 1.290 2 Q HN 0.642 nan 8.270 nan 0.000 0.449 3 K N 2.215 122.769 120.400 0.256 0.000 2.507 3 K HA 0.356 4.676 4.320 -0.001 0.000 0.251 3 K C -1.206 175.523 176.600 0.215 0.000 0.943 3 K CA -0.652 55.760 56.287 0.209 0.000 0.794 3 K CB 2.175 34.799 32.500 0.206 0.000 1.188 3 K HN 0.494 nan 8.250 nan 0.000 0.428 4 T N 4.632 119.268 114.554 0.137 0.000 2.851 4 T HA 0.175 4.524 4.350 -0.001 0.000 0.298 4 T C -2.247 172.462 174.700 0.015 0.000 0.977 4 T CA -1.229 60.925 62.100 0.090 0.000 1.126 4 T CB 0.397 69.306 68.868 0.069 0.000 0.916 4 T HN 0.306 nan 8.240 nan 0.000 0.529 5 P HA 0.089 nan 4.420 nan 0.000 0.267 5 P C -0.558 176.687 177.300 -0.092 0.000 1.205 5 P CA -0.417 62.607 63.100 -0.127 0.000 0.765 5 P CB 0.546 32.023 31.700 -0.372 0.000 0.828 6 Q N 2.865 122.613 119.800 -0.087 0.000 2.279 6 Q HA 0.408 4.747 4.340 -0.001 0.000 0.256 6 Q C 0.087 176.039 176.000 -0.081 0.000 0.937 6 Q CA -0.147 55.614 55.803 -0.070 0.000 0.933 6 Q CB 1.015 29.712 28.738 -0.069 0.000 1.189 6 Q HN 0.497 nan 8.270 nan 0.000 0.417 7 I N 2.603 123.148 120.570 -0.041 0.000 2.362 7 I HA 0.260 4.430 4.170 -0.001 0.000 0.289 7 I C -0.113 176.036 176.117 0.054 0.000 0.994 7 I CA -0.462 60.824 61.300 -0.023 0.000 1.158 7 I CB 1.329 39.296 38.000 -0.054 0.000 1.315 7 I HN 0.313 nan 8.210 nan 0.000 0.451 8 Q N 5.179 125.058 119.800 0.132 0.000 2.337 8 Q HA 0.651 4.990 4.340 -0.001 0.000 0.270 8 Q C -1.387 174.783 176.000 0.284 0.000 1.043 8 Q CA -0.738 55.214 55.803 0.248 0.000 0.794 8 Q CB 3.502 32.442 28.738 0.336 0.000 1.281 8 Q HN 0.402 nan 8.270 nan 0.000 0.446 9 V N 3.455 123.538 119.914 0.281 0.000 2.487 9 V HA 0.665 4.785 4.120 -0.001 0.000 0.298 9 V C -1.199 175.092 176.094 0.329 0.000 1.028 9 V CA -0.776 61.605 62.300 0.137 0.000 0.860 9 V CB 0.686 32.582 31.823 0.122 0.000 0.991 9 V HN 0.757 nan 8.190 nan 0.000 0.427 10 Y N 1.444 121.779 120.300 0.058 0.000 2.565 10 Y HA 0.722 5.271 4.550 -0.001 0.000 0.330 10 Y C -0.241 175.621 175.900 -0.064 0.000 1.150 10 Y CA -1.111 57.064 58.100 0.125 0.000 1.055 10 Y CB 0.882 39.415 38.460 0.122 0.000 1.337 10 Y HN 0.582 nan 8.280 nan 0.000 0.457 11 S N 1.155 116.970 115.700 0.192 0.000 2.632 11 S HA 0.434 4.904 4.470 -0.001 0.000 0.271 11 S C 0.841 175.536 174.600 0.160 0.000 1.260 11 S CA -0.396 57.856 58.200 0.087 0.000 1.010 11 S CB 2.040 65.401 63.200 0.268 0.000 0.965 11 S HN 0.980 nan 8.310 nan 0.000 0.534 12 R N 0.815 121.336 120.500 0.035 0.000 2.073 12 R HA 0.042 4.381 4.340 -0.001 0.000 0.229 12 R C 0.320 176.493 176.300 -0.213 0.000 1.120 12 R CA 1.439 57.469 56.100 -0.117 0.000 0.967 12 R CB -0.493 29.648 30.300 -0.265 0.000 0.862 12 R HN 0.817 nan 8.270 nan 0.000 0.436 13 H N -0.310 118.816 119.070 0.093 0.000 2.616 13 H HA 0.379 4.935 4.556 -0.000 0.000 0.353 13 H C -2.248 173.156 175.328 0.126 0.000 1.170 13 H CA -2.770 53.326 56.048 0.079 0.000 1.212 13 H CB 1.055 30.840 29.762 0.038 0.000 1.653 13 H HN 0.007 nan 8.280 nan 0.000 0.537 14 P HA 0.008 nan 4.420 nan 0.000 0.262 14 P C -2.407 175.015 177.300 0.203 0.000 1.182 14 P CA -0.790 62.426 63.100 0.194 0.000 0.761 14 P CB -0.235 31.542 31.700 0.128 0.000 0.795 15 P HA 0.208 nan 4.420 nan 0.000 0.276 15 P C -0.685 176.703 177.300 0.146 0.000 1.243 15 P CA 0.146 63.412 63.100 0.276 0.000 0.768 15 P CB 0.856 32.853 31.700 0.497 0.000 0.856 16 E N 2.245 122.495 120.200 0.083 0.000 2.224 16 E HA 0.249 4.598 4.350 -0.001 0.000 0.265 16 E C -0.525 176.086 176.600 0.018 0.000 0.878 16 E CA -0.743 55.681 56.400 0.039 0.000 0.759 16 E CB 1.379 31.084 29.700 0.008 0.000 1.164 16 E HN 0.400 nan 8.360 nan 0.000 0.414 17 N N 1.195 119.915 118.700 0.033 0.000 2.412 17 N HA 0.141 4.880 4.740 -0.001 0.000 0.258 17 N C 0.933 176.442 175.510 -0.002 0.000 1.236 17 N CA 0.962 54.030 53.050 0.029 0.000 0.882 17 N CB 0.498 39.011 38.487 0.043 0.000 1.066 17 N HN 0.809 nan 8.380 nan 0.000 0.465 18 G N 1.257 110.048 108.800 -0.015 0.000 2.199 18 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.254 18 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.254 18 G C 0.156 175.023 174.900 -0.054 0.000 0.982 18 G CA 0.123 45.207 45.100 -0.026 0.000 0.632 18 G HN 0.572 nan 8.290 nan 0.000 0.529 19 K N 1.623 121.975 120.400 -0.079 0.000 2.265 19 K HA 0.579 4.899 4.320 -0.001 0.000 0.267 19 K C -2.404 174.103 176.600 -0.156 0.000 0.994 19 K CA -2.270 53.957 56.287 -0.099 0.000 0.860 19 K CB 1.571 34.018 32.500 -0.087 0.000 1.099 19 K HN 0.006 nan 8.250 nan 0.000 0.448 20 P HA 0.043 nan 4.420 nan 0.000 0.267 20 P C -0.965 176.253 177.300 -0.136 0.000 1.200 20 P CA -0.099 62.912 63.100 -0.147 0.000 0.772 20 P CB 0.581 32.236 31.700 -0.074 0.000 0.855 21 N N 1.126 119.722 118.700 -0.173 0.000 3.106 21 N HA 0.461 5.200 4.740 -0.001 0.000 0.253 21 N C -1.762 173.792 175.510 0.073 0.000 1.506 21 N CA -0.490 52.521 53.050 -0.065 0.000 0.876 21 N CB 1.167 39.478 38.487 -0.293 0.000 1.452 21 N HN 0.116 nan 8.380 nan 0.000 0.542 22 I N 1.726 122.395 120.570 0.164 0.000 2.466 22 I HA 0.343 4.512 4.170 -0.001 0.000 0.289 22 I C -0.654 175.483 176.117 0.033 0.000 1.026 22 I CA -0.810 60.571 61.300 0.136 0.000 1.078 22 I CB 2.063 40.064 38.000 0.002 0.000 1.249 22 I HN 0.319 nan 8.210 nan 0.000 0.429 23 L N 7.775 128.842 121.223 -0.261 0.000 2.312 23 L HA 0.491 4.831 4.340 -0.001 0.000 0.281 23 L C -0.524 176.056 176.870 -0.484 0.000 1.070 23 L CA 0.205 54.605 54.840 -0.734 0.000 0.805 23 L CB 0.631 41.826 42.059 -1.440 0.000 1.174 23 L HN 0.522 nan 8.230 nan 0.000 0.434 24 N N 3.340 121.681 118.700 -0.598 0.000 2.269 24 N HA 0.412 5.151 4.740 -0.001 0.000 0.304 24 N C -1.657 173.487 175.510 -0.609 0.000 1.072 24 N CA -0.397 52.285 53.050 -0.613 0.000 0.802 24 N CB 2.098 39.979 38.487 -1.011 0.000 1.348 24 N HN 0.609 nan 8.380 nan 0.000 0.484 25 c N 3.595 122.004 118.600 -0.320 0.000 2.407 25 c HA 0.401 4.970 4.570 -0.001 0.000 0.328 25 c C -1.071 173.046 174.090 0.046 0.000 1.137 25 c CA -0.680 55.557 56.329 -0.152 0.000 1.390 25 c CB -1.169 41.269 42.510 -0.120 0.000 1.989 25 c HN 0.659 nan 8.230 nan 0.000 0.432 26 Y N 5.149 125.448 120.300 -0.002 0.000 2.326 26 Y HA 0.645 5.195 4.550 0.000 0.000 0.337 26 Y C -0.340 175.600 175.900 0.066 0.000 1.023 26 Y CA -0.516 57.649 58.100 0.109 0.000 1.143 26 Y CB 1.461 40.086 38.460 0.275 0.000 1.183 26 Y HN 0.546 nan 8.280 nan 0.000 0.485 27 V N 6.456 126.350 119.914 -0.034 0.000 2.378 27 V HA 0.530 4.650 4.120 -0.001 0.000 0.288 27 V C -0.161 175.840 176.094 -0.154 0.000 1.016 27 V CA -0.433 61.785 62.300 -0.136 0.000 0.840 27 V CB 1.328 33.045 31.823 -0.177 0.000 0.994 27 V HN 0.887 nan 8.190 nan 0.000 0.431 28 T N 0.850 115.243 114.554 -0.267 0.000 2.865 28 T HA 0.554 4.904 4.350 -0.001 0.000 0.294 28 T C -0.248 174.219 174.700 -0.388 0.000 1.119 28 T CA -0.638 61.068 62.100 -0.657 0.000 1.007 28 T CB 1.860 70.021 68.868 -1.178 0.000 1.225 28 T HN 0.586 nan 8.240 nan 0.000 0.515 29 Q N 0.065 119.458 119.800 -0.677 0.000 2.453 29 Q HA -0.171 4.169 4.340 -0.001 0.000 0.294 29 Q C -0.820 175.191 176.000 0.019 0.000 1.295 29 Q CA 0.651 56.327 55.803 -0.212 0.000 0.853 29 Q CB -2.192 26.470 28.738 -0.127 0.000 1.193 29 Q HN 0.702 nan 8.270 nan 0.000 0.461 30 F N -2.212 117.699 119.950 -0.065 0.000 2.538 30 F HA 0.884 5.411 4.527 -0.001 0.000 0.325 30 F C -0.199 175.722 175.800 0.203 0.000 1.066 30 F CA -1.113 56.855 58.000 -0.055 0.000 0.946 30 F CB 1.657 40.432 39.000 -0.375 0.000 1.199 30 F HN 0.028 nan 8.300 nan 0.000 0.473 31 H N 1.726 120.998 119.070 0.337 0.000 3.129 31 H HA 0.334 4.890 4.556 -0.000 0.000 0.342 31 H C -3.066 172.525 175.328 0.438 0.000 1.092 31 H CA -1.392 54.874 56.048 0.363 0.000 1.310 31 H CB 3.125 33.042 29.762 0.258 0.000 1.932 31 H HN 0.502 nan 8.280 nan 0.000 0.507 32 P HA 0.190 nan 4.420 nan 0.000 0.279 32 P C -2.243 175.091 177.300 0.057 0.000 1.282 32 P CA -1.272 61.967 63.100 0.230 0.000 0.788 32 P CB 0.946 32.759 31.700 0.188 0.000 1.139 33 P HA -0.080 nan 4.420 nan 0.000 0.222 33 P C 0.513 177.785 177.300 -0.046 0.000 1.153 33 P CA 1.207 63.902 63.100 -0.676 0.000 0.798 33 P CB -0.464 30.517 31.700 -1.199 0.000 0.796 34 H N 0.497 119.544 119.070 -0.038 0.000 3.046 34 H HA 0.349 4.905 4.556 -0.001 0.000 0.303 34 H C -0.139 175.239 175.328 0.084 0.000 1.002 34 H CA 0.555 56.603 56.048 0.000 0.000 1.460 34 H CB -0.552 29.188 29.762 -0.036 0.000 1.493 34 H HN -0.016 nan 8.280 nan 0.000 0.559 35 I N 3.481 123.784 120.570 -0.445 0.000 3.004 35 I HA 0.286 4.455 4.170 -0.001 0.000 0.305 35 I C -1.436 174.431 176.117 -0.417 0.000 1.312 35 I CA -0.713 60.372 61.300 -0.358 0.000 0.992 35 I CB 1.966 39.683 38.000 -0.473 0.000 1.282 35 I HN 0.652 nan 8.210 nan 0.000 0.449 36 E N 6.378 126.399 120.200 -0.299 0.000 2.218 36 E HA 0.553 4.903 4.350 -0.001 0.000 0.263 36 E C -1.717 174.774 176.600 -0.181 0.000 0.879 36 E CA -0.587 55.684 56.400 -0.216 0.000 0.762 36 E CB 1.797 31.402 29.700 -0.159 0.000 1.166 36 E HN 0.450 nan 8.360 nan 0.000 0.415 37 I N 3.791 124.269 120.570 -0.155 0.000 2.418 37 I HA 0.266 4.435 4.170 -0.001 0.000 0.287 37 I C -0.577 175.477 176.117 -0.106 0.000 1.008 37 I CA -0.545 60.672 61.300 -0.138 0.000 1.104 37 I CB 1.841 39.760 38.000 -0.135 0.000 1.264 37 I HN 0.365 nan 8.210 nan 0.000 0.438 38 Q N 6.833 126.572 119.800 -0.101 0.000 2.321 38 Q HA 0.601 4.941 4.340 -0.001 0.000 0.270 38 Q C -1.068 174.880 176.000 -0.088 0.000 1.032 38 Q CA -0.690 55.062 55.803 -0.085 0.000 0.784 38 Q CB 3.179 31.873 28.738 -0.073 0.000 1.264 38 Q HN 0.563 nan 8.270 nan 0.000 0.448 39 M N 3.232 122.783 119.600 -0.082 0.000 2.277 39 M HA 0.502 4.981 4.480 -0.001 0.000 0.350 39 M C -0.789 175.481 176.300 -0.051 0.000 1.180 39 M CA -0.402 54.850 55.300 -0.079 0.000 1.103 39 M CB 0.872 33.413 32.600 -0.097 0.000 1.577 39 M HN 0.385 nan 8.290 nan 0.000 0.459 40 L N 2.474 123.675 121.223 -0.036 0.000 2.386 40 L HA 0.579 4.919 4.340 -0.001 0.000 0.271 40 L C -0.527 176.312 176.870 -0.051 0.000 0.993 40 L CA -0.732 54.086 54.840 -0.037 0.000 0.819 40 L CB 2.125 44.157 42.059 -0.044 0.000 1.294 40 L HN 0.630 nan 8.230 nan 0.000 0.414 41 K N 3.296 123.629 120.400 -0.112 0.000 2.394 41 K HA 0.327 4.647 4.320 -0.001 0.000 0.260 41 K C -0.396 176.078 176.600 -0.210 0.000 0.967 41 K CA -0.467 55.629 56.287 -0.320 0.000 0.855 41 K CB 0.736 33.081 32.500 -0.260 0.000 1.101 41 K HN 0.645 nan 8.250 nan 0.000 0.433 42 N N 3.345 121.915 118.700 -0.218 0.000 2.727 42 N HA -0.213 4.526 4.740 -0.001 0.000 0.249 42 N C 0.493 175.975 175.510 -0.046 0.000 1.048 42 N CA 1.497 54.486 53.050 -0.101 0.000 0.714 42 N CB -1.329 37.104 38.487 -0.089 0.000 0.959 42 N HN 1.117 nan 8.380 nan 0.000 0.544 43 G N -1.076 107.708 108.800 -0.026 0.000 2.184 43 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.264 43 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.264 43 G C -0.017 174.873 174.900 -0.017 0.000 0.975 43 G CA 0.973 46.071 45.100 -0.003 0.000 0.642 43 G HN 0.709 nan 8.290 nan 0.000 0.536 44 K N 0.533 120.913 120.400 -0.033 0.000 2.270 44 K HA 0.497 4.816 4.320 -0.001 0.000 0.255 44 K C 0.256 176.837 176.600 -0.031 0.000 0.936 44 K CA -0.995 55.276 56.287 -0.028 0.000 0.809 44 K CB 0.793 33.277 32.500 -0.027 0.000 1.131 44 K HN -0.032 nan 8.250 nan 0.000 0.427 45 K N 4.501 124.885 120.400 -0.026 0.000 2.472 45 K HA 0.032 4.352 4.320 -0.001 0.000 0.280 45 K C -0.239 176.348 176.600 -0.021 0.000 1.028 45 K CA 0.191 56.462 56.287 -0.028 0.000 1.045 45 K CB 0.141 32.625 32.500 -0.027 0.000 0.902 45 K HN 0.572 nan 8.250 nan 0.000 0.478 46 I N 8.181 128.739 120.570 -0.021 0.000 2.452 46 I HA 0.017 4.187 4.170 -0.001 0.000 0.287 46 I C -0.893 175.212 176.117 -0.020 0.000 1.079 46 I CA -1.476 59.818 61.300 -0.009 0.000 1.387 46 I CB 0.987 38.986 38.000 -0.000 0.000 1.404 46 I HN 0.537 nan 8.210 nan 0.000 0.522 47 P HA -0.131 nan 4.420 nan 0.000 0.220 47 P C 0.407 177.692 177.300 -0.026 0.000 1.152 47 P CA 0.983 64.073 63.100 -0.017 0.000 0.812 47 P CB 0.252 31.947 31.700 -0.008 0.000 0.792 48 K N 1.304 121.689 120.400 -0.025 0.000 2.290 48 K HA 0.353 4.672 4.320 -0.001 0.000 0.250 48 K C -1.520 175.040 176.600 -0.067 0.000 1.092 48 K CA -0.352 55.913 56.287 -0.036 0.000 1.006 48 K CB 0.377 32.866 32.500 -0.019 0.000 1.549 48 K HN -0.183 nan 8.250 nan 0.000 0.436 49 V N 4.262 124.123 119.914 -0.089 0.000 2.443 49 V HA 0.218 4.338 4.120 -0.001 0.000 0.293 49 V C -0.677 175.310 176.094 -0.178 0.000 1.021 49 V CA -0.882 61.336 62.300 -0.137 0.000 0.848 49 V CB 1.620 33.376 31.823 -0.112 0.000 0.998 49 V HN 0.665 nan 8.190 nan 0.000 0.424 50 E N 5.261 125.273 120.200 -0.314 0.000 2.259 50 E HA 0.467 4.817 4.350 -0.001 0.000 0.281 50 E C -0.551 175.859 176.600 -0.317 0.000 1.027 50 E CA -0.532 55.658 56.400 -0.349 0.000 0.838 50 E CB 1.006 30.396 29.700 -0.517 0.000 1.066 50 E HN 0.405 nan 8.360 nan 0.000 0.401 51 M N 2.316 121.839 119.600 -0.129 0.000 2.264 51 M HA 0.386 4.866 4.480 -0.001 0.000 0.352 51 M C -0.056 176.271 176.300 0.045 0.000 1.173 51 M CA -0.371 54.914 55.300 -0.024 0.000 1.075 51 M CB 0.754 33.356 32.600 0.004 0.000 1.621 51 M HN 0.669 nan 8.290 nan 0.000 0.457 52 S N 0.484 116.258 115.700 0.123 0.000 2.661 52 S HA 0.514 4.984 4.470 -0.001 0.000 0.268 52 S C -1.091 173.606 174.600 0.162 0.000 1.162 52 S CA -0.830 57.457 58.200 0.144 0.000 0.817 52 S CB 0.913 64.231 63.200 0.197 0.000 1.141 52 S HN 0.753 nan 8.310 nan 0.000 0.477 53 D N -0.011 120.463 120.400 0.122 0.000 2.689 53 D HA -0.148 4.491 4.640 -0.001 0.000 0.237 53 D C -0.195 176.218 176.300 0.189 0.000 1.148 53 D CA 1.170 55.244 54.000 0.124 0.000 0.656 53 D CB -1.136 39.727 40.800 0.105 0.000 1.050 53 D HN 0.617 nan 8.370 nan 0.000 0.426 54 M N 1.203 120.894 119.600 0.152 0.000 2.188 54 M HA 0.257 4.737 4.480 -0.001 0.000 0.354 54 M C 0.250 176.584 176.300 0.057 0.000 1.342 54 M CA 0.454 55.858 55.300 0.173 0.000 1.117 54 M CB 0.477 33.182 32.600 0.176 0.000 1.670 54 M HN 0.313 nan 8.290 nan 0.000 0.466 55 S N 4.497 120.222 115.700 0.042 0.000 2.727 55 S HA 0.817 5.286 4.470 -0.001 0.000 0.278 55 S C -1.193 173.271 174.600 -0.227 0.000 1.186 55 S CA -0.940 57.105 58.200 -0.258 0.000 0.836 55 S CB 1.527 64.573 63.200 -0.257 0.000 1.186 55 S HN 0.687 nan 8.310 nan 0.000 0.499 56 F N 0.161 119.987 119.950 -0.207 0.000 2.599 56 F HA 0.854 5.381 4.527 -0.000 0.000 0.311 56 F C 0.244 175.817 175.800 -0.379 0.000 1.076 56 F CA -0.842 56.981 58.000 -0.295 0.000 0.937 56 F CB 1.241 40.002 39.000 -0.400 0.000 1.282 56 F HN 0.818 nan 8.300 nan 0.000 0.460 57 S N 0.133 115.745 115.700 -0.147 0.000 2.652 57 S HA 0.266 4.736 4.470 -0.001 0.000 0.267 57 S C 1.094 175.514 174.600 -0.301 0.000 1.201 57 S CA -0.324 57.723 58.200 -0.256 0.000 0.996 57 S CB 1.195 64.311 63.200 -0.140 0.000 1.054 57 S HN 0.939 nan 8.310 nan 0.000 0.561 58 K N 0.745 120.961 120.400 -0.307 0.000 2.103 58 K HA -0.202 4.118 4.320 -0.001 0.000 0.207 58 K C 1.171 177.451 176.600 -0.534 0.000 1.048 58 K CA 2.007 58.050 56.287 -0.406 0.000 0.930 58 K CB -0.531 31.827 32.500 -0.237 0.000 0.716 58 K HN 0.802 nan 8.250 nan 0.000 0.444 59 D N -1.838 118.387 120.400 -0.292 0.000 2.340 59 D HA -0.131 4.509 4.640 -0.001 0.000 0.220 59 D C -0.179 176.123 176.300 0.003 0.000 1.039 59 D CA 0.238 54.152 54.000 -0.143 0.000 0.866 59 D CB -0.387 40.414 40.800 0.002 0.000 0.913 59 D HN 0.543 nan 8.370 nan 0.000 0.523 60 W N 0.076 121.355 121.300 -0.034 0.000 1.432 60 W HA -0.263 4.397 4.660 -0.001 0.000 0.247 60 W C 0.442 176.878 176.519 -0.137 0.000 1.009 60 W CA 0.386 57.638 57.345 -0.156 0.000 0.410 60 W CB -2.432 26.912 29.460 -0.194 0.000 2.021 60 W HN 0.185 nan 8.180 nan 0.000 1.167 61 S N 0.751 116.561 115.700 0.184 0.000 2.572 61 S HA 0.527 4.997 4.470 -0.001 0.000 0.279 61 S C -0.193 174.440 174.600 0.055 0.000 1.341 61 S CA -0.354 57.959 58.200 0.187 0.000 1.043 61 S CB 0.744 64.056 63.200 0.185 0.000 0.887 61 S HN 0.081 nan 8.310 nan 0.000 0.516 62 F N 1.584 121.363 119.950 -0.285 0.000 2.377 62 F HA 0.552 5.078 4.527 -0.001 0.000 0.328 62 F C -0.131 175.464 175.800 -0.341 0.000 1.094 62 F CA -0.359 57.385 58.000 -0.427 0.000 1.093 62 F CB 0.882 39.193 39.000 -1.149 0.000 1.214 62 F HN 0.537 nan 8.300 nan 0.000 0.518 63 Y N 2.628 122.901 120.300 -0.046 0.000 2.477 63 Y HA 0.695 5.244 4.550 -0.001 0.000 0.347 63 Y C -0.587 175.426 175.900 0.187 0.000 0.981 63 Y CA -1.457 56.647 58.100 0.006 0.000 1.033 63 Y CB 2.134 40.566 38.460 -0.048 0.000 1.245 63 Y HN 0.461 nan 8.280 nan 0.000 0.455 64 I N 2.890 123.672 120.570 0.353 0.000 2.842 64 I HA 0.508 4.677 4.170 -0.001 0.000 0.297 64 I C -2.311 174.064 176.117 0.430 0.000 1.380 64 I CA -0.875 60.657 61.300 0.386 0.000 1.018 64 I CB 1.840 40.037 38.000 0.328 0.000 1.311 64 I HN 0.529 nan 8.210 nan 0.000 0.439 65 L N 6.896 128.357 121.223 0.396 0.000 2.296 65 L HA 0.894 5.233 4.340 -0.001 0.000 0.286 65 L C -0.576 176.405 176.870 0.185 0.000 1.023 65 L CA -0.051 54.989 54.840 0.333 0.000 0.812 65 L CB 1.368 43.563 42.059 0.226 0.000 1.223 65 L HN 0.672 nan 8.230 nan 0.000 0.421 66 A N 3.909 126.791 122.820 0.103 0.000 2.292 66 A HA 0.744 5.063 4.320 -0.001 0.000 0.319 66 A C -1.131 176.454 177.584 0.001 0.000 1.206 66 A CA -0.225 51.812 52.037 -0.001 0.000 0.835 66 A CB 0.183 19.153 19.000 -0.050 0.000 1.164 66 A HN 1.013 nan 8.150 nan 0.000 0.505 67 H N -1.171 117.838 119.070 -0.103 0.000 3.016 67 H HA 0.865 5.421 4.556 -0.001 0.000 0.362 67 H C -0.805 174.452 175.328 -0.118 0.000 1.233 67 H CA -0.260 55.699 56.048 -0.148 0.000 1.124 67 H CB 1.705 31.383 29.762 -0.139 0.000 1.850 67 H HN 0.586 nan 8.280 nan 0.000 0.549 68 T N 0.439 114.980 114.554 -0.022 0.000 2.885 68 T HA 0.269 4.619 4.350 -0.001 0.000 0.322 68 T C -1.316 173.409 174.700 0.040 0.000 1.387 68 T CA -0.810 61.266 62.100 -0.040 0.000 1.041 68 T CB 1.501 70.312 68.868 -0.096 0.000 1.287 68 T HN 0.763 nan 8.240 nan 0.000 0.491 69 E N 2.032 122.279 120.200 0.079 0.000 2.354 69 E HA 0.581 4.930 4.350 -0.001 0.000 0.269 69 E C -0.707 176.015 176.600 0.202 0.000 1.036 69 E CA -0.303 56.173 56.400 0.126 0.000 0.876 69 E CB 0.695 30.442 29.700 0.079 0.000 1.009 69 E HN 0.453 nan 8.360 nan 0.000 0.416 70 F N -1.376 118.514 119.950 -0.100 0.000 2.719 70 F HA 0.452 4.979 4.527 0.000 0.000 0.309 70 F C -1.447 174.303 175.800 -0.083 0.000 1.138 70 F CA -0.999 56.936 58.000 -0.108 0.000 0.943 70 F CB 1.221 40.064 39.000 -0.262 0.000 1.304 70 F HN 0.125 nan 8.300 nan 0.000 0.445 71 T N 3.861 118.219 114.554 -0.326 0.000 2.864 71 T HA 0.507 4.857 4.350 -0.001 0.000 0.310 71 T C -2.808 171.725 174.700 -0.279 0.000 1.040 71 T CA -1.165 60.705 62.100 -0.384 0.000 0.977 71 T CB 1.227 70.019 68.868 -0.127 0.000 0.976 71 T HN 0.385 nan 8.240 nan 0.000 0.459 72 P HA 0.302 nan 4.420 nan 0.000 0.267 72 P C -0.317 177.070 177.300 0.144 0.000 1.200 72 P CA -0.080 63.051 63.100 0.052 0.000 0.772 72 P CB 0.535 32.308 31.700 0.121 0.000 0.855 73 T N 0.670 115.382 114.554 0.263 0.000 2.903 73 T HA 0.131 4.480 4.350 -0.001 0.000 0.299 73 T C 0.987 175.798 174.700 0.185 0.000 1.093 73 T CA -0.179 62.028 62.100 0.178 0.000 1.002 73 T CB 1.843 70.809 68.868 0.162 0.000 1.127 73 T HN 0.310 nan 8.240 nan 0.000 0.488 74 E N 1.104 121.375 120.200 0.117 0.000 2.085 74 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 74 E C 2.045 178.704 176.600 0.099 0.000 0.994 74 E CA 2.547 59.003 56.400 0.094 0.000 0.801 74 E CB -0.111 29.623 29.700 0.056 0.000 0.743 74 E HN 0.750 nan 8.360 nan 0.000 0.453 75 T N -2.202 112.408 114.554 0.093 0.000 3.067 75 T HA 0.043 4.393 4.350 -0.001 0.000 0.257 75 T C 0.284 175.033 174.700 0.082 0.000 1.105 75 T CA 0.059 62.201 62.100 0.071 0.000 1.104 75 T CB -0.086 68.810 68.868 0.047 0.000 0.925 75 T HN -0.110 nan 8.240 nan 0.000 0.498 76 D N 2.766 123.246 120.400 0.133 0.000 2.390 76 D HA 0.285 4.924 4.640 -0.001 0.000 0.249 76 D C -0.309 176.063 176.300 0.120 0.000 1.144 76 D CA 0.448 54.502 54.000 0.090 0.000 0.880 76 D CB 1.259 42.165 40.800 0.177 0.000 1.182 76 D HN 0.195 nan 8.370 nan 0.000 0.451 77 T N 2.607 117.132 114.554 -0.048 0.000 2.794 77 T HA 0.401 4.750 4.350 -0.001 0.000 0.280 77 T C -0.470 174.149 174.700 -0.135 0.000 0.987 77 T CA -0.408 61.725 62.100 0.054 0.000 0.993 77 T CB 0.464 69.365 68.868 0.055 0.000 0.939 77 T HN 0.122 nan 8.240 nan 0.000 0.449 78 Y N 0.922 121.386 120.300 0.273 0.000 2.485 78 Y HA 0.737 5.286 4.550 -0.001 0.000 0.345 78 Y C 0.284 176.278 175.900 0.157 0.000 0.998 78 Y CA -0.801 57.386 58.100 0.144 0.000 1.059 78 Y CB 2.009 40.465 38.460 -0.006 0.000 1.234 78 Y HN 0.878 nan 8.280 nan 0.000 0.461 79 A N 0.477 123.389 122.820 0.153 0.000 2.564 79 A HA 0.718 5.038 4.320 -0.001 0.000 0.291 79 A C -1.980 175.551 177.584 -0.090 0.000 1.102 79 A CA -0.732 51.296 52.037 -0.015 0.000 0.660 79 A CB 1.231 20.111 19.000 -0.199 0.000 1.283 79 A HN 0.809 nan 8.150 nan 0.000 0.430 80 c N 0.466 118.970 118.600 -0.161 0.000 2.446 80 c HA 0.808 5.377 4.570 -0.001 0.000 0.329 80 c C -0.349 173.639 174.090 -0.171 0.000 1.166 80 c CA -0.402 55.842 56.329 -0.142 0.000 1.341 80 c CB 0.476 42.916 42.510 -0.117 0.000 1.970 80 c HN 0.893 nan 8.230 nan 0.000 0.452 81 R N 4.512 124.926 120.500 -0.144 0.000 2.387 81 R HA 0.804 5.144 4.340 -0.001 0.000 0.314 81 R C -1.585 174.641 176.300 -0.123 0.000 0.958 81 R CA -0.324 55.696 56.100 -0.134 0.000 0.846 81 R CB 1.459 31.693 30.300 -0.110 0.000 1.147 81 R HN 0.628 nan 8.270 nan 0.000 0.447 82 V N 4.965 124.805 119.914 -0.123 0.000 2.531 82 V HA 0.373 4.493 4.120 -0.001 0.000 0.301 82 V C -0.607 175.423 176.094 -0.106 0.000 1.034 82 V CA -0.875 61.340 62.300 -0.141 0.000 0.865 82 V CB 1.917 33.631 31.823 -0.182 0.000 0.995 82 V HN 0.725 nan 8.190 nan 0.000 0.424 83 K N 4.404 124.743 120.400 -0.102 0.000 2.235 83 K HA 0.600 4.919 4.320 -0.001 0.000 0.266 83 K C -0.886 175.698 176.600 -0.026 0.000 0.980 83 K CA -0.653 55.600 56.287 -0.058 0.000 0.849 83 K CB 1.691 34.157 32.500 -0.056 0.000 1.098 83 K HN 0.802 nan 8.250 nan 0.000 0.445 84 H N 1.715 120.717 119.070 -0.113 0.000 3.012 84 H HA 0.089 4.645 4.556 -0.001 0.000 0.367 84 H C -0.346 174.968 175.328 -0.022 0.000 1.211 84 H CA -0.484 55.507 56.048 -0.096 0.000 1.139 84 H CB 2.173 31.845 29.762 -0.150 0.000 1.838 84 H HN 0.592 nan 8.280 nan 0.000 0.550 85 D N 1.396 121.450 120.400 -0.575 0.000 2.221 85 D HA -0.141 4.498 4.640 -0.001 0.000 0.204 85 D C 1.807 178.011 176.300 -0.160 0.000 0.982 85 D CA 1.660 55.478 54.000 -0.303 0.000 0.857 85 D CB 0.080 40.709 40.800 -0.286 0.000 0.934 85 D HN 0.551 nan 8.370 nan 0.000 0.475 86 S N -0.797 114.846 115.700 -0.094 0.000 2.547 86 S HA -0.035 4.435 4.470 -0.001 0.000 0.235 86 S C 0.899 175.548 174.600 0.081 0.000 0.980 86 S CA 0.203 58.463 58.200 0.101 0.000 0.941 86 S CB -0.101 63.276 63.200 0.295 0.000 0.763 86 S HN 0.110 nan 8.310 nan 0.000 0.532 87 M N 0.482 120.116 119.600 0.056 0.000 2.259 87 M HA 0.588 5.067 4.480 -0.001 0.000 0.304 87 M C 0.938 177.246 176.300 0.014 0.000 1.019 87 M CA -0.392 54.932 55.300 0.039 0.000 0.922 87 M CB 2.135 34.760 32.600 0.042 0.000 1.600 87 M HN 0.058 nan 8.290 nan 0.000 0.433 88 A N 2.535 125.362 122.820 0.012 0.000 1.908 88 A HA -0.034 4.285 4.320 -0.001 0.000 0.218 88 A C 0.597 178.182 177.584 0.002 0.000 1.181 88 A CA 1.541 53.581 52.037 0.005 0.000 0.627 88 A CB -0.047 18.957 19.000 0.007 0.000 0.818 88 A HN 0.835 nan 8.150 nan 0.000 0.445 89 E N -1.229 118.973 120.200 0.004 0.000 2.336 89 E HA 0.455 4.804 4.350 -0.001 0.000 0.267 89 E C -2.788 173.809 176.600 -0.004 0.000 0.906 89 E CA -2.615 53.785 56.400 0.000 0.000 0.781 89 E CB 1.292 30.994 29.700 0.003 0.000 1.261 89 E HN -0.017 nan 8.360 nan 0.000 0.436 90 P HA -0.082 nan 4.420 nan 0.000 0.261 90 P C -1.160 176.122 177.300 -0.028 0.000 1.173 90 P CA 0.478 63.562 63.100 -0.027 0.000 0.760 90 P CB 0.290 31.971 31.700 -0.031 0.000 0.783 91 K N 2.131 122.505 120.400 -0.044 0.000 2.265 91 K HA 0.411 4.731 4.320 -0.001 0.000 0.267 91 K C -0.781 175.763 176.600 -0.093 0.000 0.994 91 K CA -0.366 55.892 56.287 -0.048 0.000 0.860 91 K CB 0.667 33.143 32.500 -0.040 0.000 1.099 91 K HN 0.296 nan 8.250 nan 0.000 0.448 92 T N 3.104 117.585 114.554 -0.122 0.000 2.794 92 T HA 0.354 4.704 4.350 -0.001 0.000 0.280 92 T C -0.855 173.653 174.700 -0.321 0.000 0.987 92 T CA -0.665 61.272 62.100 -0.273 0.000 0.993 92 T CB 1.325 69.960 68.868 -0.389 0.000 0.939 92 T HN 0.290 nan 8.240 nan 0.000 0.449 93 V N 4.009 123.732 119.914 -0.318 0.000 2.448 93 V HA 0.412 4.531 4.120 -0.001 0.000 0.295 93 V C -1.022 174.916 176.094 -0.260 0.000 1.025 93 V CA -1.036 61.153 62.300 -0.186 0.000 0.859 93 V CB 0.798 32.600 31.823 -0.035 0.000 0.988 93 V HN 0.787 nan 8.190 nan 0.000 0.431 94 Y N 2.024 122.379 120.300 0.091 0.000 2.310 94 Y HA 0.349 4.899 4.550 -0.001 0.000 0.326 94 Y C 0.049 176.075 175.900 0.211 0.000 1.151 94 Y CA -0.482 57.699 58.100 0.134 0.000 1.195 94 Y CB 0.801 39.318 38.460 0.094 0.000 1.210 94 Y HN 0.748 nan 8.280 nan 0.000 0.483 95 W N 4.860 126.271 121.300 0.185 0.000 2.322 95 W HA 0.098 4.757 4.660 -0.000 0.000 0.328 95 W C -0.456 176.157 176.519 0.157 0.000 1.395 95 W CA -0.551 56.877 57.345 0.138 0.000 1.267 95 W CB 0.252 29.780 29.460 0.114 0.000 1.259 95 W HN 0.429 nan 8.180 nan 0.000 0.560 96 D N 5.867 126.183 120.400 -0.140 0.000 2.472 96 D HA 0.188 4.827 4.640 -0.001 0.000 0.234 96 D C 1.287 177.259 176.300 -0.547 0.000 1.088 96 D CA -0.259 53.584 54.000 -0.261 0.000 0.882 96 D CB 0.544 41.315 40.800 -0.049 0.000 1.037 96 D HN 0.531 nan 8.370 nan 0.000 0.520 97 R N 1.584 121.572 120.500 -0.854 0.000 2.139 97 R HA -0.125 4.214 4.340 -0.001 0.000 0.243 97 R C 0.472 176.594 176.300 -0.297 0.000 1.145 97 R CA 1.330 56.962 56.100 -0.780 0.000 0.976 97 R CB 0.267 30.193 30.300 -0.623 0.000 0.866 97 R HN 0.414 nan 8.270 nan 0.000 0.449 98 D N -0.374 119.903 120.400 -0.206 0.000 2.350 98 D HA -0.004 4.635 4.640 -0.001 0.000 0.213 98 D C 0.924 177.192 176.300 -0.053 0.000 1.031 98 D CA 0.115 54.056 54.000 -0.098 0.000 0.861 98 D CB 0.110 40.861 40.800 -0.081 0.000 0.926 98 D HN 0.200 nan 8.370 nan 0.000 0.520 99 M N 0.000 119.570 119.600 -0.050 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 99 M CB 0.000 32.617 32.600 0.028 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411