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 2ptt_1_B DATA FIRST_RESID 2 DATA SEQUENCE DcPDSSEEVV GVSGKPVQLR PSNIQTKDVS VQWKKTEQGS HRKIEILNWY DATA SEQUENCE NDGPSWSNVS FSDIYGFDYG DFALSIKSAK LQDSGHYLLE ITNTGGKVcN DATA SEQUENCE KNFQLLIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.302 176.300 0.004 0.000 2.045 2 D CA 0.000 54.000 54.000 0.001 0.000 0.868 2 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 3 c N 6.520 125.123 118.600 0.005 0.000 2.547 3 c HA 0.688 5.260 4.570 0.003 0.000 0.327 3 c C -2.586 171.506 174.090 0.003 0.000 1.076 3 c CA -1.134 55.201 56.329 0.010 0.000 1.390 3 c CB 0.391 42.913 42.510 0.020 0.000 1.918 3 c HN 0.396 nan 8.230 nan 0.000 0.438 4 P HA 0.331 nan 4.420 nan 0.000 0.282 4 P C -0.591 176.702 177.300 -0.012 0.000 1.249 4 P CA 0.094 63.190 63.100 -0.007 0.000 0.806 4 P CB 0.959 32.654 31.700 -0.008 0.000 0.984 5 D N 0.419 120.809 120.400 -0.017 0.000 2.382 5 D HA 0.306 4.948 4.640 0.003 0.000 0.240 5 D C 0.539 176.817 176.300 -0.035 0.000 1.146 5 D CA 0.628 54.613 54.000 -0.024 0.000 0.897 5 D CB 0.308 41.095 40.800 -0.021 0.000 1.197 5 D HN 0.418 nan 8.370 nan 0.000 0.432 6 S N -0.945 114.721 115.700 -0.058 0.000 2.607 6 S HA 0.705 5.176 4.470 0.003 0.000 0.273 6 S C -0.972 173.552 174.600 -0.127 0.000 1.148 6 S CA -0.924 57.223 58.200 -0.088 0.000 0.833 6 S CB 2.023 65.158 63.200 -0.110 0.000 1.130 6 S HN 0.251 nan 8.310 nan 0.000 0.470 7 S N 0.445 116.067 115.700 -0.130 0.000 2.619 7 S HA 0.642 5.113 4.470 0.003 0.000 0.280 7 S C -1.304 173.206 174.600 -0.149 0.000 1.150 7 S CA -0.499 57.621 58.200 -0.133 0.000 0.978 7 S CB 0.903 64.088 63.200 -0.026 0.000 1.041 7 S HN 0.971 nan 8.310 nan 0.000 0.485 8 E N 2.932 122.998 120.200 -0.223 0.000 2.446 8 E HA 0.595 4.946 4.350 0.003 0.000 0.276 8 E C -1.354 175.247 176.600 0.001 0.000 0.969 8 E CA -1.044 55.287 56.400 -0.115 0.000 0.800 8 E CB 1.467 31.081 29.700 -0.143 0.000 1.341 8 E HN 0.539 nan 8.360 nan 0.000 0.460 9 E N 0.309 120.544 120.200 0.058 0.000 2.207 9 E HA 0.568 4.920 4.350 0.003 0.000 0.270 9 E C -1.189 175.485 176.600 0.123 0.000 0.927 9 E CA -1.092 55.372 56.400 0.106 0.000 0.799 9 E CB 2.579 32.328 29.700 0.082 0.000 1.172 9 E HN 0.284 nan 8.360 nan 0.000 0.404 10 V N 2.116 122.112 119.914 0.135 0.000 2.760 10 V HA 0.391 4.513 4.120 0.003 0.000 0.309 10 V C -0.727 175.411 176.094 0.073 0.000 1.077 10 V CA -0.859 61.505 62.300 0.107 0.000 0.910 10 V CB 2.045 33.939 31.823 0.117 0.000 1.008 10 V HN 0.411 nan 8.190 nan 0.000 0.424 11 V N 2.388 122.331 119.914 0.049 0.000 2.680 11 V HA 0.970 5.092 4.120 0.003 0.000 0.309 11 V C 0.471 176.575 176.094 0.017 0.000 1.052 11 V CA -0.060 62.262 62.300 0.036 0.000 0.908 11 V CB 2.030 33.874 31.823 0.034 0.000 1.001 11 V HN 1.062 nan 8.190 nan 0.000 0.431 12 G N 1.996 110.802 108.800 0.011 0.000 2.642 12 G HA2 0.670 4.632 3.960 0.003 0.000 0.293 12 G HA3 0.670 4.632 3.960 0.003 0.000 0.293 12 G C -1.741 173.157 174.900 -0.002 0.000 1.341 12 G CA -0.586 44.511 45.100 -0.005 0.000 0.916 12 G HN 0.524 nan 8.290 nan 0.000 0.474 13 V N 0.634 120.543 119.914 -0.010 0.000 2.459 13 V HA 0.411 4.533 4.120 0.003 0.000 0.295 13 V C 0.543 176.627 176.094 -0.016 0.000 1.029 13 V CA -0.691 61.604 62.300 -0.009 0.000 0.874 13 V CB 1.668 33.486 31.823 -0.009 0.000 0.985 13 V HN 0.801 nan 8.190 nan 0.000 0.438 14 S N 3.282 118.974 115.700 -0.013 0.000 2.563 14 S HA 0.345 4.816 4.470 0.003 0.000 0.294 14 S C 1.296 175.881 174.600 -0.025 0.000 1.279 14 S CA 0.820 59.008 58.200 -0.020 0.000 1.069 14 S CB 0.384 63.575 63.200 -0.015 0.000 0.828 14 S HN 1.606 nan 8.310 nan 0.000 0.497 15 G N 2.101 110.880 108.800 -0.035 0.000 2.217 15 G HA2 -0.217 3.745 3.960 0.003 0.000 0.246 15 G HA3 -0.217 3.745 3.960 0.003 0.000 0.246 15 G C -0.126 174.751 174.900 -0.040 0.000 0.990 15 G CA 0.087 45.164 45.100 -0.037 0.000 0.627 15 G HN 0.548 nan 8.290 nan 0.000 0.522 16 K N 1.153 121.530 120.400 -0.038 0.000 2.156 16 K HA 0.696 5.018 4.320 0.003 0.000 0.250 16 K C -2.364 174.206 176.600 -0.049 0.000 0.955 16 K CA -2.462 53.803 56.287 -0.038 0.000 0.855 16 K CB 1.184 33.666 32.500 -0.030 0.000 1.101 16 K HN 0.055 nan 8.250 nan 0.000 0.434 17 P HA 0.167 nan 4.420 nan 0.000 0.272 17 P C -0.793 176.468 177.300 -0.065 0.000 1.230 17 P CA -0.452 62.611 63.100 -0.062 0.000 0.788 17 P CB 0.624 32.291 31.700 -0.054 0.000 0.949 18 V N 1.848 121.711 119.914 -0.086 0.000 2.789 18 V HA 0.425 4.547 4.120 0.003 0.000 0.311 18 V C -0.263 175.752 176.094 -0.131 0.000 1.073 18 V CA -0.511 61.728 62.300 -0.102 0.000 0.921 18 V CB 1.851 33.596 31.823 -0.128 0.000 1.009 18 V HN 0.504 nan 8.190 nan 0.000 0.426 19 Q N 3.422 123.146 119.800 -0.128 0.000 2.330 19 Q HA 0.628 4.970 4.340 0.003 0.000 0.269 19 Q C -1.779 174.097 176.000 -0.207 0.000 1.022 19 Q CA -0.678 55.032 55.803 -0.155 0.000 0.796 19 Q CB 1.921 30.606 28.738 -0.088 0.000 1.271 19 Q HN 0.747 nan 8.270 nan 0.000 0.450 20 L N 4.551 125.553 121.223 -0.367 0.000 2.321 20 L HA 0.531 4.873 4.340 0.003 0.000 0.272 20 L C -0.179 176.486 176.870 -0.342 0.000 1.050 20 L CA -0.362 54.112 54.840 -0.609 0.000 0.893 20 L CB 0.808 42.182 42.059 -1.141 0.000 1.272 20 L HN 0.419 nan 8.230 nan 0.000 0.435 21 R N 5.112 125.597 120.500 -0.025 0.000 2.265 21 R HA 0.477 4.819 4.340 0.003 0.000 0.328 21 R C -2.422 174.082 176.300 0.339 0.000 0.969 21 R CA -1.385 54.798 56.100 0.137 0.000 0.832 21 R CB 1.516 31.862 30.300 0.077 0.000 1.139 21 R HN 0.221 nan 8.270 nan 0.000 0.457 22 P HA 0.184 nan 4.420 nan 0.000 0.276 22 P C -1.000 176.424 177.300 0.206 0.000 1.252 22 P CA -0.373 62.980 63.100 0.421 0.000 0.802 22 P CB 1.526 33.460 31.700 0.390 0.000 1.035 23 S N 0.354 116.137 115.700 0.139 0.000 2.648 23 S HA 0.336 4.808 4.470 0.003 0.000 0.305 23 S C -0.248 174.378 174.600 0.043 0.000 1.094 23 S CA -0.678 57.563 58.200 0.068 0.000 0.983 23 S CB 0.429 63.659 63.200 0.050 0.000 1.101 23 S HN 0.552 nan 8.310 nan 0.000 0.514 24 N N 1.177 119.888 118.700 0.018 0.000 2.671 24 N HA -0.155 4.587 4.740 0.003 0.000 0.261 24 N C -0.362 175.157 175.510 0.015 0.000 1.053 24 N CA 0.741 53.796 53.050 0.008 0.000 0.732 24 N CB -1.460 37.032 38.487 0.008 0.000 0.887 24 N HN 0.749 nan 8.380 nan 0.000 0.546 25 I N -2.909 117.662 120.570 0.002 0.000 3.062 25 I HA 0.491 4.663 4.170 0.003 0.000 0.318 25 I C 0.169 176.288 176.117 0.002 0.000 1.026 25 I CA -0.773 60.538 61.300 0.019 0.000 1.096 25 I CB 1.154 39.139 38.000 -0.024 0.000 1.348 25 I HN -0.160 nan 8.210 nan 0.000 0.543 26 Q N 1.370 121.202 119.800 0.054 0.000 2.365 26 Q HA 0.352 4.694 4.340 0.003 0.000 0.269 26 Q C -0.042 176.027 176.000 0.115 0.000 1.061 26 Q CA -0.352 55.480 55.803 0.048 0.000 0.816 26 Q CB 2.227 30.992 28.738 0.045 0.000 1.325 26 Q HN 0.923 nan 8.270 nan 0.000 0.446 27 T N -2.598 111.993 114.554 0.062 0.000 3.004 27 T HA 0.175 4.527 4.350 0.003 0.000 0.266 27 T C 0.451 175.210 174.700 0.097 0.000 0.986 27 T CA -0.299 61.873 62.100 0.119 0.000 0.902 27 T CB 0.388 69.250 68.868 -0.011 0.000 1.118 27 T HN 0.154 nan 8.240 nan 0.000 0.522 28 K N 2.863 123.293 120.400 0.049 0.000 2.316 28 K HA 0.292 4.614 4.320 0.003 0.000 0.289 28 K C -0.224 176.378 176.600 0.002 0.000 1.070 28 K CA 0.013 56.314 56.287 0.023 0.000 0.928 28 K CB -0.151 32.358 32.500 0.014 0.000 1.039 28 K HN 0.066 nan 8.250 nan 0.000 0.480 29 D N 2.309 122.698 120.400 -0.018 0.000 2.697 29 D HA -0.158 4.484 4.640 0.003 0.000 0.238 29 D C -0.980 175.282 176.300 -0.063 0.000 1.152 29 D CA 1.282 55.257 54.000 -0.042 0.000 0.666 29 D CB -0.882 39.904 40.800 -0.025 0.000 1.037 29 D HN 0.279 nan 8.370 nan 0.000 0.423 30 V N -2.575 117.278 119.914 -0.102 0.000 2.960 30 V HA 0.898 5.019 4.120 0.003 0.000 0.315 30 V C 0.430 176.369 176.094 -0.257 0.000 1.087 30 V CA -0.732 61.492 62.300 -0.127 0.000 0.982 30 V CB 2.438 34.226 31.823 -0.057 0.000 1.039 30 V HN 0.093 nan 8.190 nan 0.000 0.437 31 S N 1.196 116.764 115.700 -0.220 0.000 2.549 31 S HA 0.850 5.322 4.470 0.003 0.000 0.297 31 S C -0.598 173.838 174.600 -0.272 0.000 1.115 31 S CA -0.590 57.465 58.200 -0.241 0.000 1.059 31 S CB 1.720 64.859 63.200 -0.101 0.000 1.046 31 S HN 0.833 nan 8.310 nan 0.000 0.506 32 V N 2.493 122.241 119.914 -0.276 0.000 2.577 32 V HA 0.514 4.636 4.120 0.003 0.000 0.303 32 V C -0.526 175.442 176.094 -0.210 0.000 1.042 32 V CA -0.603 61.497 62.300 -0.332 0.000 0.872 32 V CB 1.626 33.153 31.823 -0.492 0.000 0.998 32 V HN 0.862 nan 8.190 nan 0.000 0.423 33 Q N 3.274 122.933 119.800 -0.234 0.000 2.337 33 Q HA 0.489 4.831 4.340 0.003 0.000 0.270 33 Q C -2.038 173.847 176.000 -0.192 0.000 1.043 33 Q CA -0.570 55.145 55.803 -0.147 0.000 0.794 33 Q CB 2.177 30.865 28.738 -0.084 0.000 1.281 33 Q HN 0.734 nan 8.270 nan 0.000 0.446 34 W N 4.177 125.394 121.300 -0.139 0.000 2.573 34 W HA 0.463 5.121 4.660 -0.003 0.000 0.326 34 W C -0.381 176.113 176.519 -0.041 0.000 1.049 34 W CA -0.375 56.927 57.345 -0.073 0.000 1.220 34 W CB 1.566 30.948 29.460 -0.129 0.000 1.373 34 W HN 0.464 nan 8.180 nan 0.000 0.507 35 K N 2.060 122.643 120.400 0.306 0.000 2.480 35 K HA 0.735 5.056 4.320 0.003 0.000 0.258 35 K C -1.596 175.075 176.600 0.118 0.000 0.990 35 K CA -1.336 55.052 56.287 0.169 0.000 0.857 35 K CB 2.683 35.248 32.500 0.108 0.000 1.384 35 K HN 0.342 nan 8.250 nan 0.000 0.446 36 K N 1.012 121.394 120.400 -0.029 0.000 2.422 36 K HA 0.257 4.579 4.320 0.003 0.000 0.251 36 K C -1.093 175.448 176.600 -0.098 0.000 0.933 36 K CA -0.507 55.628 56.287 -0.254 0.000 0.798 36 K CB 2.285 34.447 32.500 -0.562 0.000 1.238 36 K HN 0.698 nan 8.250 nan 0.000 0.428 37 T N 2.643 117.167 114.554 -0.050 0.000 2.916 37 T HA -0.022 4.330 4.350 0.003 0.000 0.303 37 T C 0.038 174.728 174.700 -0.016 0.000 1.025 37 T CA -0.001 62.116 62.100 0.028 0.000 1.142 37 T CB 0.731 69.660 68.868 0.100 0.000 0.947 37 T HN 0.584 nan 8.240 nan 0.000 0.544 38 E N 2.653 122.854 120.200 0.003 0.000 2.392 38 E HA -0.021 4.330 4.350 0.003 0.000 0.264 38 E C 0.203 176.792 176.600 -0.017 0.000 1.024 38 E CA -0.627 55.770 56.400 -0.004 0.000 0.903 38 E CB 0.544 30.250 29.700 0.010 0.000 0.963 38 E HN 0.429 nan 8.360 nan 0.000 0.432 39 Q N 2.672 122.463 119.800 -0.014 0.000 2.289 39 Q HA 0.067 4.409 4.340 0.003 0.000 0.273 39 Q C 0.439 176.420 176.000 -0.031 0.000 1.029 39 Q CA 1.320 57.113 55.803 -0.017 0.000 0.896 39 Q CB 0.740 29.474 28.738 -0.006 0.000 1.182 39 Q HN 0.932 nan 8.270 nan 0.000 0.385 40 G N 2.889 111.659 108.800 -0.051 0.000 2.159 40 G HA2 -0.280 3.682 3.960 0.003 0.000 0.256 40 G HA3 -0.280 3.682 3.960 0.003 0.000 0.256 40 G C -0.009 174.823 174.900 -0.113 0.000 0.977 40 G CA 0.647 45.705 45.100 -0.070 0.000 0.652 40 G HN 1.075 nan 8.290 nan 0.000 0.531 41 S N -2.584 113.029 115.700 -0.145 0.000 2.752 41 S HA 0.690 5.162 4.470 0.003 0.000 0.284 41 S C 0.169 174.605 174.600 -0.274 0.000 1.189 41 S CA -0.216 57.865 58.200 -0.197 0.000 0.835 41 S CB 1.145 64.301 63.200 -0.074 0.000 1.192 41 S HN 0.186 nan 8.310 nan 0.000 0.506 42 H N 0.278 119.349 119.070 0.001 0.000 2.549 42 H HA 0.395 4.953 4.556 0.003 0.000 0.279 42 H C 0.239 175.571 175.328 0.007 0.000 1.018 42 H CA -0.112 55.935 56.048 -0.001 0.000 1.175 42 H CB 0.171 29.928 29.762 -0.009 0.000 1.485 42 H HN 0.327 nan 8.280 nan 0.000 0.543 43 R N 1.392 121.944 120.500 0.088 0.000 2.641 43 R HA 0.159 4.501 4.340 0.003 0.000 0.269 43 R C 0.118 176.456 176.300 0.063 0.000 1.074 43 R CA -0.098 56.042 56.100 0.067 0.000 1.133 43 R CB 0.820 31.146 30.300 0.044 0.000 1.029 43 R HN -0.123 nan 8.270 nan 0.000 0.488 44 K N 2.315 122.752 120.400 0.061 0.000 2.221 44 K HA 0.369 4.691 4.320 0.003 0.000 0.258 44 K C -0.110 176.528 176.600 0.063 0.000 0.944 44 K CA -0.576 55.747 56.287 0.060 0.000 0.823 44 K CB 1.681 34.221 32.500 0.067 0.000 1.113 44 K HN 0.461 nan 8.250 nan 0.000 0.431 45 I N 1.835 122.442 120.570 0.061 0.000 2.352 45 I HA 0.075 4.247 4.170 0.003 0.000 0.290 45 I C 0.905 177.097 176.117 0.125 0.000 1.036 45 I CA -0.340 61.020 61.300 0.100 0.000 1.336 45 I CB 0.719 38.776 38.000 0.095 0.000 1.407 45 I HN 0.453 nan 8.210 nan 0.000 0.497 46 E N 6.180 126.474 120.200 0.156 0.000 2.290 46 E HA 0.163 4.515 4.350 0.003 0.000 0.277 46 E C 0.349 177.127 176.600 0.298 0.000 1.035 46 E CA -0.075 56.427 56.400 0.169 0.000 0.873 46 E CB 0.957 30.732 29.700 0.125 0.000 1.029 46 E HN 0.600 nan 8.360 nan 0.000 0.419 47 I N 4.198 124.918 120.570 0.251 0.000 2.729 47 I HA 0.121 4.293 4.170 0.003 0.000 0.256 47 I C 0.451 176.776 176.117 0.347 0.000 1.115 47 I CA 0.258 61.766 61.300 0.346 0.000 1.446 47 I CB 0.417 38.394 38.000 -0.040 0.000 1.176 47 I HN 0.450 nan 8.210 nan 0.000 0.446 48 L N -0.225 121.044 121.223 0.077 0.000 2.505 48 L HA 0.453 4.795 4.340 0.003 0.000 0.259 48 L C -1.488 175.314 176.870 -0.114 0.000 0.952 48 L CA -0.394 54.346 54.840 -0.168 0.000 0.840 48 L CB 2.237 43.878 42.059 -0.697 0.000 1.358 48 L HN 0.002 nan 8.230 nan 0.000 0.409 49 N N 3.294 121.951 118.700 -0.072 0.000 2.558 49 N HA 0.297 5.039 4.740 0.003 0.000 0.285 49 N C -2.189 173.407 175.510 0.143 0.000 1.112 49 N CA -0.570 52.525 53.050 0.075 0.000 0.857 49 N CB 1.029 39.638 38.487 0.204 0.000 1.376 49 N HN 0.601 nan 8.380 nan 0.000 0.526 50 W N 6.380 127.607 121.300 -0.123 0.000 2.282 50 W HA 0.307 4.966 4.660 -0.001 0.000 0.322 50 W C -1.186 175.330 176.519 -0.005 0.000 1.011 50 W CA -0.966 56.302 57.345 -0.129 0.000 1.392 50 W CB -0.189 29.192 29.460 -0.132 0.000 1.215 50 W HN 0.555 nan 8.180 nan 0.000 0.394 51 Y N 3.401 123.728 120.300 0.044 0.000 2.791 51 Y HA 0.389 4.940 4.550 0.002 0.000 0.263 51 Y C -0.403 175.474 175.900 -0.038 0.000 1.089 51 Y CA -0.524 57.513 58.100 -0.106 0.000 1.253 51 Y CB -0.686 37.727 38.460 -0.079 0.000 1.360 51 Y HN 0.190 nan 8.280 nan 0.000 0.569 52 N N -1.625 116.973 118.700 -0.169 0.000 3.344 52 N HA 0.203 4.945 4.740 0.003 0.000 0.296 52 N C -0.526 175.019 175.510 0.058 0.000 1.571 52 N CA -0.440 52.570 53.050 -0.067 0.000 0.844 52 N CB 0.144 38.550 38.487 -0.137 0.000 1.718 52 N HN -0.125 nan 8.380 nan 0.000 0.589 53 D N -1.080 119.343 120.400 0.039 0.000 2.347 53 D HA 0.157 4.799 4.640 0.003 0.000 0.213 53 D C 0.873 177.178 176.300 0.009 0.000 0.985 53 D CA 0.629 54.665 54.000 0.060 0.000 0.879 53 D CB -0.458 40.367 40.800 0.042 0.000 0.919 53 D HN 0.590 nan 8.370 nan 0.000 0.526 54 G N 1.237 110.019 108.800 -0.029 0.000 2.653 54 G HA2 0.277 4.239 3.960 0.003 0.000 0.265 54 G HA3 0.277 4.239 3.960 0.003 0.000 0.265 54 G C -2.281 172.589 174.900 -0.051 0.000 1.237 54 G CA -0.795 44.279 45.100 -0.044 0.000 0.946 54 G HN -0.046 nan 8.290 nan 0.000 0.522 55 P HA 0.110 nan 4.420 nan 0.000 0.264 55 P C 0.340 177.619 177.300 -0.036 0.000 1.183 55 P CA 0.245 63.342 63.100 -0.004 0.000 0.763 55 P CB 1.067 32.787 31.700 0.032 0.000 0.807 56 S N 0.349 116.012 115.700 -0.061 0.000 2.499 56 S HA 0.061 4.533 4.470 0.003 0.000 0.225 56 S C 0.113 174.616 174.600 -0.162 0.000 1.050 56 S CA -0.166 57.946 58.200 -0.147 0.000 0.928 56 S CB -0.210 62.827 63.200 -0.272 0.000 0.803 56 S HN 0.463 nan 8.310 nan 0.000 0.506 57 W N 2.768 124.064 121.300 -0.006 0.000 2.223 57 W HA 0.124 4.785 4.660 0.002 0.000 0.334 57 W C 1.422 177.908 176.519 -0.055 0.000 1.334 57 W CA -0.217 57.130 57.345 0.005 0.000 1.246 57 W CB 0.259 29.746 29.460 0.045 0.000 1.184 57 W HN 0.056 nan 8.180 nan 0.000 0.563 58 S N 1.121 116.926 115.700 0.175 0.000 2.428 58 S HA -0.137 4.335 4.470 0.003 0.000 0.230 58 S C 0.372 174.845 174.600 -0.213 0.000 1.014 58 S CA 0.742 58.930 58.200 -0.020 0.000 0.957 58 S CB -0.270 62.949 63.200 0.031 0.000 0.784 58 S HN 0.498 nan 8.310 nan 0.000 0.499 59 N N -0.046 118.401 118.700 -0.422 0.000 2.336 59 N HA 0.178 4.920 4.740 0.003 0.000 0.290 59 N C 0.324 175.679 175.510 -0.258 0.000 1.058 59 N CA -0.308 52.435 53.050 -0.512 0.000 0.865 59 N CB 1.824 39.636 38.487 -1.124 0.000 1.581 59 N HN -0.118 nan 8.380 nan 0.000 0.480 60 V N 3.149 122.990 119.914 -0.122 0.000 2.469 60 V HA -0.222 3.900 4.120 0.003 0.000 0.251 60 V C 2.094 178.136 176.094 -0.087 0.000 1.064 60 V CA 3.007 65.268 62.300 -0.064 0.000 1.066 60 V CB -0.549 31.254 31.823 -0.034 0.000 0.667 60 V HN 0.839 nan 8.190 nan 0.000 0.461 61 S N -0.577 115.090 115.700 -0.056 0.000 2.419 61 S HA -0.194 4.278 4.470 0.003 0.000 0.235 61 S C 1.855 176.549 174.600 0.156 0.000 1.019 61 S CA 1.541 59.766 58.200 0.042 0.000 0.982 61 S CB -0.700 62.563 63.200 0.106 0.000 0.789 61 S HN 0.535 nan 8.310 nan 0.000 0.490 62 F N 3.214 123.083 119.950 -0.134 0.000 2.293 62 F HA 0.069 4.598 4.527 0.003 0.000 0.300 62 F C 2.758 178.197 175.800 -0.603 0.000 1.086 62 F CA 0.050 57.963 58.000 -0.144 0.000 1.375 62 F CB -1.339 37.735 39.000 0.122 0.000 1.045 62 F HN 0.360 nan 8.300 nan 0.000 0.516 63 S N -0.285 115.003 115.700 -0.687 0.000 2.507 63 S HA -0.144 4.328 4.470 0.003 0.000 0.235 63 S C 1.215 175.571 174.600 -0.407 0.000 0.988 63 S CA 1.075 58.745 58.200 -0.884 0.000 0.944 63 S CB -0.556 62.206 63.200 -0.730 0.000 0.762 63 S HN 0.525 nan 8.310 nan 0.000 0.526 64 D N 0.487 120.727 120.400 -0.267 0.000 2.369 64 D HA 0.194 4.836 4.640 0.003 0.000 0.211 64 D C 1.229 177.396 176.300 -0.222 0.000 1.077 64 D CA -0.153 53.732 54.000 -0.191 0.000 0.842 64 D CB -0.231 40.492 40.800 -0.128 0.000 0.947 64 D HN 0.502 nan 8.370 nan 0.000 0.509 65 I N -1.255 119.124 120.570 -0.318 0.000 3.300 65 I HA 0.100 4.272 4.170 0.003 0.000 0.279 65 I C 0.009 175.785 176.117 -0.569 0.000 1.172 65 I CA 0.190 61.183 61.300 -0.511 0.000 1.431 65 I CB 0.301 37.803 38.000 -0.831 0.000 1.240 65 I HN -0.202 nan 8.210 nan 0.000 0.453 66 Y N 0.588 120.747 120.300 -0.235 0.000 2.549 66 Y HA 0.695 5.246 4.550 0.002 0.000 0.339 66 Y C 0.515 176.374 175.900 -0.068 0.000 1.053 66 Y CA -1.142 56.875 58.100 -0.138 0.000 1.105 66 Y CB 1.423 39.872 38.460 -0.019 0.000 1.258 66 Y HN -0.159 nan 8.280 nan 0.000 0.478 67 G N 0.644 109.606 108.800 0.270 0.000 2.473 67 G HA2 0.594 4.556 3.960 0.003 0.000 0.321 67 G HA3 0.594 4.556 3.960 0.003 0.000 0.321 67 G C -2.313 172.835 174.900 0.415 0.000 1.200 67 G CA -0.568 44.724 45.100 0.320 0.000 0.963 67 G HN 0.418 nan 8.290 nan 0.000 0.483 68 F N 1.135 121.189 119.950 0.174 0.000 2.581 68 F HA 0.477 5.009 4.527 0.008 0.000 0.311 68 F C -1.372 174.275 175.800 -0.255 0.000 1.113 68 F CA -1.303 56.602 58.000 -0.158 0.000 0.935 68 F CB 2.534 41.212 39.000 -0.538 0.000 1.232 68 F HN 0.380 nan 8.300 nan 0.000 0.445 69 D N 4.816 124.601 120.400 -1.026 0.000 2.329 69 D HA 0.121 4.763 4.640 0.003 0.000 0.232 69 D C 0.167 175.891 176.300 -0.960 0.000 1.088 69 D CA -0.064 53.520 54.000 -0.693 0.000 0.835 69 D CB 0.818 41.429 40.800 -0.314 0.000 1.078 69 D HN 0.630 nan 8.370 nan 0.000 0.495 70 Y N 1.960 121.994 120.300 -0.442 0.000 2.571 70 Y HA 0.054 4.605 4.550 0.003 0.000 0.294 70 Y C 2.262 178.284 175.900 0.204 0.000 1.141 70 Y CA 0.796 58.800 58.100 -0.161 0.000 1.308 70 Y CB 0.316 38.628 38.460 -0.245 0.000 1.002 70 Y HN 0.538 nan 8.280 nan 0.000 0.551 71 G N 0.089 108.968 108.800 0.132 0.000 2.417 71 G HA2 -0.170 3.792 3.960 0.003 0.000 0.212 71 G HA3 -0.170 3.792 3.960 0.003 0.000 0.212 71 G C 0.956 175.769 174.900 -0.145 0.000 1.187 71 G CA 0.998 46.134 45.100 0.060 0.000 0.804 71 G HN 0.460 nan 8.290 nan 0.000 0.534 72 D N -1.744 118.557 120.400 -0.166 0.000 2.433 72 D HA 0.120 4.762 4.640 0.003 0.000 0.211 72 D C 0.985 177.208 176.300 -0.130 0.000 1.114 72 D CA -0.835 53.019 54.000 -0.244 0.000 0.837 72 D CB -0.664 40.065 40.800 -0.119 0.000 0.984 72 D HN 0.434 nan 8.370 nan 0.000 0.505 73 F N -0.942 118.950 119.950 -0.097 0.000 2.914 73 F HA -0.275 4.259 4.527 0.012 0.000 0.304 73 F C 0.800 176.741 175.800 0.234 0.000 0.712 73 F CA -0.226 57.797 58.000 0.039 0.000 1.211 73 F CB -1.703 37.471 39.000 0.290 0.000 1.515 73 F HN 0.177 nan 8.300 nan 0.000 0.350 74 A N 1.288 124.199 122.820 0.152 0.000 2.511 74 A HA 0.421 4.743 4.320 0.003 0.000 0.242 74 A C -0.305 177.276 177.584 -0.004 0.000 1.069 74 A CA 0.004 52.112 52.037 0.118 0.000 0.763 74 A CB 0.555 19.540 19.000 -0.024 0.000 1.001 74 A HN 0.332 nan 8.150 nan 0.000 0.498 75 L N 2.937 123.972 121.223 -0.313 0.000 2.295 75 L HA 0.637 4.979 4.340 0.003 0.000 0.285 75 L C 0.353 176.963 176.870 -0.433 0.000 1.035 75 L CA 0.456 54.907 54.840 -0.648 0.000 0.806 75 L CB 1.647 42.628 42.059 -1.796 0.000 1.214 75 L HN 0.797 nan 8.230 nan 0.000 0.426 76 S N 4.532 120.115 115.700 -0.195 0.000 2.599 76 S HA 0.774 5.246 4.470 0.003 0.000 0.294 76 S C -0.557 174.025 174.600 -0.031 0.000 1.094 76 S CA -0.840 57.281 58.200 -0.132 0.000 0.931 76 S CB 1.450 64.602 63.200 -0.080 0.000 1.093 76 S HN 0.486 nan 8.310 nan 0.000 0.488 77 I N 1.885 122.407 120.570 -0.081 0.000 2.404 77 I HA 0.403 4.575 4.170 0.003 0.000 0.293 77 I C 1.224 177.271 176.117 -0.118 0.000 0.992 77 I CA -0.791 60.447 61.300 -0.102 0.000 1.149 77 I CB 1.973 39.898 38.000 -0.126 0.000 1.315 77 I HN 0.883 nan 8.210 nan 0.000 0.446 78 K N 2.968 123.281 120.400 -0.145 0.000 2.025 78 K HA -0.049 4.273 4.320 0.003 0.000 0.207 78 K C 0.645 177.182 176.600 -0.104 0.000 1.049 78 K CA 1.186 57.405 56.287 -0.114 0.000 0.933 78 K CB 0.223 32.647 32.500 -0.128 0.000 0.714 78 K HN 0.525 nan 8.250 nan 0.000 0.438 79 S N -0.287 115.338 115.700 -0.125 0.000 2.721 79 S HA 0.509 4.980 4.470 0.003 0.000 0.264 79 S C -1.156 173.383 174.600 -0.101 0.000 1.161 79 S CA -0.782 57.359 58.200 -0.098 0.000 1.113 79 S CB 1.130 64.275 63.200 -0.091 0.000 1.079 79 S HN 0.399 nan 8.310 nan 0.000 0.479 80 A N 4.968 127.740 122.820 -0.081 0.000 2.498 80 A HA 0.528 4.850 4.320 0.003 0.000 0.239 80 A C 0.380 177.932 177.584 -0.054 0.000 1.068 80 A CA -0.004 51.992 52.037 -0.068 0.000 0.766 80 A CB 0.173 19.144 19.000 -0.048 0.000 1.003 80 A HN 0.826 nan 8.150 nan 0.000 0.497 81 K N 1.983 122.356 120.400 -0.046 0.000 2.400 81 K HA 0.548 4.870 4.320 0.003 0.000 0.246 81 K C -0.004 176.592 176.600 -0.007 0.000 0.995 81 K CA -0.869 55.399 56.287 -0.031 0.000 0.840 81 K CB 1.121 33.595 32.500 -0.043 0.000 1.293 81 K HN 0.386 nan 8.250 nan 0.000 0.445 82 L N 0.551 121.774 121.223 -0.002 0.000 2.127 82 L HA -0.211 4.131 4.340 0.003 0.000 0.211 82 L C 2.306 179.192 176.870 0.025 0.000 1.089 82 L CA 1.678 56.525 54.840 0.013 0.000 0.757 82 L CB -0.410 41.655 42.059 0.009 0.000 0.899 82 L HN 0.699 nan 8.230 nan 0.000 0.434 83 Q N -0.587 119.223 119.800 0.018 0.000 2.436 83 Q HA -0.138 4.204 4.340 0.003 0.000 0.209 83 Q C 1.274 177.305 176.000 0.053 0.000 0.965 83 Q CA 0.585 56.404 55.803 0.026 0.000 0.910 83 Q CB 0.068 28.813 28.738 0.010 0.000 0.980 83 Q HN 0.444 nan 8.270 nan 0.000 0.491 84 D N 0.416 120.855 120.400 0.065 0.000 2.350 84 D HA -0.024 4.617 4.640 0.003 0.000 0.216 84 D C 0.139 176.573 176.300 0.224 0.000 0.968 84 D CA 0.402 54.492 54.000 0.150 0.000 0.894 84 D CB 0.091 40.953 40.800 0.103 0.000 0.909 84 D HN 0.022 nan 8.370 nan 0.000 0.520 85 S N -0.128 115.658 115.700 0.144 0.000 2.563 85 S HA 0.437 4.909 4.470 0.003 0.000 0.284 85 S C 0.838 175.542 174.600 0.173 0.000 1.331 85 S CA 0.398 58.694 58.200 0.160 0.000 1.047 85 S CB 1.281 64.541 63.200 0.100 0.000 0.859 85 S HN 0.477 nan 8.310 nan 0.000 0.514 86 G N 1.191 110.123 108.800 0.221 0.000 2.325 86 G HA2 0.131 4.093 3.960 0.003 0.000 0.285 86 G HA3 0.131 4.093 3.960 0.003 0.000 0.285 86 G C -1.583 173.466 174.900 0.248 0.000 1.303 86 G CA -0.984 44.214 45.100 0.164 0.000 0.970 86 G HN 0.795 nan 8.290 nan 0.000 0.490 87 H N -0.417 118.683 119.070 0.050 0.000 2.488 87 H HA 0.735 5.293 4.556 0.004 0.000 0.322 87 H C -0.975 174.364 175.328 0.018 0.000 1.078 87 H CA -0.285 55.846 56.048 0.138 0.000 1.260 87 H CB 0.597 30.420 29.762 0.102 0.000 1.425 87 H HN 0.477 nan 8.280 nan 0.000 0.471 88 Y N 4.079 124.259 120.300 -0.200 0.000 2.429 88 Y HA 0.382 4.935 4.550 0.006 0.000 0.342 88 Y C -0.917 175.001 175.900 0.031 0.000 1.004 88 Y CA -1.182 56.949 58.100 0.051 0.000 1.075 88 Y CB 1.733 40.319 38.460 0.209 0.000 1.214 88 Y HN 0.487 nan 8.280 nan 0.000 0.455 89 L N 4.587 126.004 121.223 0.322 0.000 2.409 89 L HA 0.587 4.929 4.340 0.003 0.000 0.272 89 L C -1.958 174.901 176.870 -0.019 0.000 0.980 89 L CA -0.950 53.989 54.840 0.165 0.000 0.826 89 L CB 1.599 43.747 42.059 0.148 0.000 1.268 89 L HN 0.582 nan 8.230 nan 0.000 0.407 90 L N 4.499 125.513 121.223 -0.350 0.000 2.282 90 L HA 0.589 4.931 4.340 0.003 0.000 0.288 90 L C -0.709 175.935 176.870 -0.378 0.000 1.033 90 L CA 0.267 54.606 54.840 -0.835 0.000 0.807 90 L CB 1.235 42.512 42.059 -1.302 0.000 1.209 90 L HN 0.720 nan 8.230 nan 0.000 0.423 91 E N 6.084 126.091 120.200 -0.322 0.000 2.199 91 E HA 0.486 4.838 4.350 0.003 0.000 0.265 91 E C -1.179 175.306 176.600 -0.192 0.000 0.882 91 E CA -0.418 55.872 56.400 -0.182 0.000 0.759 91 E CB 2.109 31.735 29.700 -0.123 0.000 1.148 91 E HN 0.562 nan 8.360 nan 0.000 0.412 92 I N 2.345 122.837 120.570 -0.129 0.000 2.389 92 I HA 0.282 4.453 4.170 0.003 0.000 0.288 92 I C -0.370 175.701 176.117 -0.077 0.000 0.999 92 I CA -0.482 60.753 61.300 -0.109 0.000 1.129 92 I CB 1.951 39.947 38.000 -0.007 0.000 1.288 92 I HN 0.310 nan 8.210 nan 0.000 0.444 93 T N 4.905 119.402 114.554 -0.095 0.000 2.792 93 T HA 0.339 4.691 4.350 0.003 0.000 0.280 93 T C -0.188 174.471 174.700 -0.068 0.000 0.990 93 T CA -0.805 61.248 62.100 -0.077 0.000 0.960 93 T CB 1.172 69.985 68.868 -0.092 0.000 0.939 93 T HN 0.669 nan 8.240 nan 0.000 0.439 94 N N 0.684 119.356 118.700 -0.048 0.000 2.538 94 N HA 0.213 4.955 4.740 0.003 0.000 0.292 94 N C 1.405 176.890 175.510 -0.042 0.000 1.262 94 N CA -0.441 52.584 53.050 -0.040 0.000 0.976 94 N CB -0.231 38.242 38.487 -0.023 0.000 1.161 94 N HN 0.476 nan 8.380 nan 0.000 0.598 95 T N -4.955 109.578 114.554 -0.034 0.000 2.915 95 T HA 0.030 4.382 4.350 0.003 0.000 0.269 95 T C 1.692 176.375 174.700 -0.029 0.000 1.071 95 T CA 0.971 63.052 62.100 -0.032 0.000 1.132 95 T CB -1.121 67.733 68.868 -0.025 0.000 0.878 95 T HN 0.660 nan 8.240 nan 0.000 0.479 96 G N 0.434 109.218 108.800 -0.026 0.000 2.848 96 G HA2 0.376 4.338 3.960 0.003 0.000 0.208 96 G HA3 0.376 4.338 3.960 0.003 0.000 0.208 96 G C 1.311 176.195 174.900 -0.028 0.000 1.152 96 G CA 0.047 45.133 45.100 -0.024 0.000 0.789 96 G HN 1.162 nan 8.290 nan 0.000 0.531 97 G N -0.199 108.580 108.800 -0.035 0.000 2.179 97 G HA2 -0.289 3.673 3.960 0.003 0.000 0.260 97 G HA3 -0.289 3.673 3.960 0.003 0.000 0.260 97 G C 0.509 175.386 174.900 -0.037 0.000 0.977 97 G CA 0.367 45.443 45.100 -0.040 0.000 0.641 97 G HN 0.581 nan 8.290 nan 0.000 0.533 98 K N 0.275 120.656 120.400 -0.031 0.000 2.401 98 K HA 0.432 4.753 4.320 0.003 0.000 0.278 98 K C 0.048 176.628 176.600 -0.033 0.000 1.018 98 K CA -0.027 56.244 56.287 -0.028 0.000 0.981 98 K CB 1.714 34.202 32.500 -0.020 0.000 0.933 98 K HN 0.079 nan 8.250 nan 0.000 0.477 99 V N 3.260 123.154 119.914 -0.033 0.000 2.495 99 V HA 0.152 4.274 4.120 0.003 0.000 0.298 99 V C -0.385 175.691 176.094 -0.031 0.000 1.031 99 V CA -1.010 61.267 62.300 -0.039 0.000 0.871 99 V CB 1.665 33.462 31.823 -0.044 0.000 0.988 99 V HN 0.908 nan 8.190 nan 0.000 0.432 100 c N 5.341 123.923 118.600 -0.029 0.000 2.295 100 c HA 0.598 5.170 4.570 0.003 0.000 0.331 100 c C 0.141 174.210 174.090 -0.035 0.000 1.280 100 c CA -0.602 55.714 56.329 -0.021 0.000 1.746 100 c CB -0.314 42.195 42.510 -0.002 0.000 2.328 100 c HN 0.995 nan 8.230 nan 0.000 0.521 101 N N 4.093 122.774 118.700 -0.031 0.000 2.417 101 N HA 0.417 5.159 4.740 0.003 0.000 0.274 101 N C -1.249 174.239 175.510 -0.037 0.000 0.987 101 N CA -0.484 52.545 53.050 -0.035 0.000 0.912 101 N CB 1.045 39.523 38.487 -0.014 0.000 1.177 101 N HN 0.468 nan 8.380 nan 0.000 0.490 102 K N 2.161 122.531 120.400 -0.050 0.000 2.389 102 K HA 0.342 4.664 4.320 0.003 0.000 0.261 102 K C -0.865 175.700 176.600 -0.058 0.000 1.014 102 K CA -0.516 55.731 56.287 -0.067 0.000 0.920 102 K CB 0.954 33.478 32.500 0.040 0.000 1.149 102 K HN 0.531 nan 8.250 nan 0.000 0.444 103 N N 2.539 121.138 118.700 -0.169 0.000 2.443 103 N HA 0.462 5.204 4.740 0.003 0.000 0.295 103 N C -0.854 174.469 175.510 -0.311 0.000 1.076 103 N CA -0.253 52.754 53.050 -0.073 0.000 0.919 103 N CB 1.064 39.618 38.487 0.111 0.000 1.176 103 N HN 0.256 nan 8.380 nan 0.000 0.487 104 F N 0.574 120.506 119.950 -0.030 0.000 2.539 104 F HA 0.197 4.721 4.527 -0.004 0.000 0.318 104 F C 0.191 176.030 175.800 0.065 0.000 1.135 104 F CA -0.919 57.121 58.000 0.067 0.000 0.915 104 F CB 2.039 41.117 39.000 0.129 0.000 1.176 104 F HN 0.221 nan 8.300 nan 0.000 0.440 105 Q N 3.489 123.457 119.800 0.281 0.000 2.347 105 Q HA 0.562 4.904 4.340 0.003 0.000 0.262 105 Q C -1.754 174.398 176.000 0.252 0.000 0.980 105 Q CA -0.632 55.349 55.803 0.297 0.000 0.867 105 Q CB 1.549 30.442 28.738 0.258 0.000 1.242 105 Q HN 0.657 nan 8.270 nan 0.000 0.453 106 L N 4.819 126.209 121.223 0.279 0.000 2.295 106 L HA 0.631 4.973 4.340 0.003 0.000 0.285 106 L C -1.806 175.160 176.870 0.161 0.000 1.035 106 L CA -0.746 54.206 54.840 0.186 0.000 0.806 106 L CB 1.417 43.564 42.059 0.147 0.000 1.214 106 L HN 0.728 nan 8.230 nan 0.000 0.426 107 L N 6.140 127.427 121.223 0.107 0.000 2.333 107 L HA 0.619 4.961 4.340 0.003 0.000 0.280 107 L C -1.129 175.775 176.870 0.057 0.000 1.004 107 L CA -0.240 54.651 54.840 0.084 0.000 0.820 107 L CB 1.373 43.475 42.059 0.072 0.000 1.247 107 L HN 0.430 nan 8.230 nan 0.000 0.416 108 I N 6.050 126.651 120.570 0.052 0.000 2.377 108 I HA 0.433 4.605 4.170 0.003 0.000 0.293 108 I C 0.051 176.182 176.117 0.024 0.000 0.987 108 I CA -0.376 60.942 61.300 0.030 0.000 1.185 108 I CB 1.364 39.379 38.000 0.025 0.000 1.341 108 I HN 0.591 nan 8.210 nan 0.000 0.455 109 L N 0.000 121.232 121.223 0.015 0.000 2.949 109 L HA 0.000 4.342 4.340 0.003 0.000 0.249 109 L CA 0.000 54.847 54.840 0.012 0.000 0.813 109 L CB 0.000 42.066 42.059 0.012 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502