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 3l3i_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 0.000 176.144 176.117 0.045 0.000 1.063 1 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 1 I CB 0.000 38.007 38.000 0.011 0.000 1.214 2 Q N 2.216 122.067 119.800 0.086 0.000 2.372 2 Q HA 0.624 4.965 4.340 0.001 0.000 0.273 2 Q C -1.358 174.750 176.000 0.180 0.000 1.078 2 Q CA -0.751 55.155 55.803 0.172 0.000 0.806 2 Q CB 2.796 31.634 28.738 0.167 0.000 1.332 2 Q HN 0.207 nan 8.270 nan 0.000 0.435 3 R N 0.603 121.260 120.500 0.261 0.000 2.561 3 R HA 0.430 4.770 4.340 0.001 0.000 0.297 3 R C -0.754 175.659 176.300 0.189 0.000 0.969 3 R CA -0.558 55.661 56.100 0.199 0.000 0.879 3 R CB 2.309 32.714 30.300 0.176 0.000 1.178 3 R HN 0.422 nan 8.270 nan 0.000 0.445 4 T N 3.835 118.460 114.554 0.119 0.000 2.889 4 T HA 0.309 4.660 4.350 0.001 0.000 0.291 4 T C -2.172 172.534 174.700 0.010 0.000 0.995 4 T CA -1.818 60.310 62.100 0.046 0.000 1.092 4 T CB 0.765 69.674 68.868 0.069 0.000 0.954 4 T HN 0.320 nan 8.240 nan 0.000 0.506 5 P HA 0.184 nan 4.420 nan 0.000 0.271 5 P C -0.641 176.671 177.300 0.019 0.000 1.216 5 P CA -0.229 62.863 63.100 -0.013 0.000 0.771 5 P CB 0.533 32.080 31.700 -0.254 0.000 0.864 6 K N 2.840 123.283 120.400 0.070 0.000 2.202 6 K HA 0.468 4.789 4.320 0.001 0.000 0.264 6 K C 0.122 176.751 176.600 0.048 0.000 1.010 6 K CA -0.354 55.968 56.287 0.059 0.000 0.940 6 K CB 0.467 33.012 32.500 0.076 0.000 0.983 6 K HN 0.454 nan 8.250 nan 0.000 0.475 7 I N 2.215 122.826 120.570 0.067 0.000 2.512 7 I HA 0.162 4.332 4.170 0.001 0.000 0.287 7 I C -0.799 175.412 176.117 0.156 0.000 1.069 7 I CA -0.619 60.734 61.300 0.088 0.000 1.056 7 I CB 1.950 39.977 38.000 0.045 0.000 1.229 7 I HN 0.429 nan 8.210 nan 0.000 0.429 8 Q N 5.249 125.203 119.800 0.257 0.000 2.353 8 Q HA 0.720 5.060 4.340 0.001 0.000 0.268 8 Q C -1.329 174.945 176.000 0.457 0.000 1.045 8 Q CA -0.970 55.036 55.803 0.339 0.000 0.811 8 Q CB 3.669 32.605 28.738 0.329 0.000 1.305 8 Q HN 0.389 nan 8.270 nan 0.000 0.447 9 V N 3.216 123.388 119.914 0.430 0.000 2.487 9 V HA 0.647 4.767 4.120 0.001 0.000 0.298 9 V C -1.086 175.337 176.094 0.548 0.000 1.028 9 V CA -0.714 61.795 62.300 0.349 0.000 0.860 9 V CB 0.458 32.436 31.823 0.259 0.000 0.991 9 V HN 0.791 nan 8.190 nan 0.000 0.427 10 Y N 1.602 122.020 120.300 0.197 0.000 2.779 10 Y HA 0.758 5.308 4.550 0.001 0.000 0.340 10 Y C -0.428 175.510 175.900 0.064 0.000 1.252 10 Y CA -1.222 57.045 58.100 0.279 0.000 1.072 10 Y CB 0.819 39.404 38.460 0.208 0.000 1.343 10 Y HN 0.551 nan 8.280 nan 0.000 0.450 11 S N 0.635 116.514 115.700 0.299 0.000 2.651 11 S HA 0.488 4.959 4.470 0.001 0.000 0.291 11 S C 0.695 175.394 174.600 0.166 0.000 1.141 11 S CA -0.560 57.714 58.200 0.123 0.000 1.027 11 S CB 2.331 65.719 63.200 0.314 0.000 1.043 11 S HN 1.012 nan 8.310 nan 0.000 0.530 12 R N 0.443 120.963 120.500 0.034 0.000 2.075 12 R HA -0.022 4.318 4.340 0.001 0.000 0.232 12 R C -0.083 176.086 176.300 -0.218 0.000 1.126 12 R CA 1.247 57.259 56.100 -0.146 0.000 0.963 12 R CB -0.226 29.874 30.300 -0.333 0.000 0.858 12 R HN 0.843 nan 8.270 nan 0.000 0.435 13 H N -0.714 118.462 119.070 0.177 0.000 2.710 13 H HA 0.371 4.927 4.556 0.001 0.000 0.361 13 H C -2.368 173.061 175.328 0.169 0.000 1.175 13 H CA -2.652 53.481 56.048 0.142 0.000 1.206 13 H CB 1.478 31.309 29.762 0.115 0.000 1.750 13 H HN 0.058 nan 8.280 nan 0.000 0.553 14 P HA 0.038 nan 4.420 nan 0.000 0.265 14 P C -0.877 176.557 177.300 0.223 0.000 1.193 14 P CA -0.028 63.201 63.100 0.215 0.000 0.765 14 P CB 0.426 32.212 31.700 0.144 0.000 0.823 15 A N 2.735 125.714 122.820 0.264 0.000 2.440 15 A HA 0.259 4.580 4.320 0.001 0.000 0.251 15 A C 0.184 177.858 177.584 0.149 0.000 1.089 15 A CA 0.052 52.252 52.037 0.272 0.000 0.779 15 A CB -0.221 19.069 19.000 0.484 0.000 1.022 15 A HN 0.603 nan 8.150 nan 0.000 0.492 16 E N 2.821 123.073 120.200 0.087 0.000 2.283 16 E HA 0.173 4.524 4.350 0.001 0.000 0.258 16 E C -1.018 175.589 176.600 0.012 0.000 0.893 16 E CA -0.827 55.599 56.400 0.044 0.000 0.798 16 E CB 0.612 30.326 29.700 0.024 0.000 1.242 16 E HN 0.743 nan 8.360 nan 0.000 0.414 17 N N 2.295 121.012 118.700 0.028 0.000 2.292 17 N HA -0.008 4.732 4.740 0.001 0.000 0.258 17 N C 1.040 176.542 175.510 -0.014 0.000 1.261 17 N CA 1.818 54.877 53.050 0.016 0.000 0.845 17 N CB 0.781 39.289 38.487 0.034 0.000 1.064 17 N HN 0.918 nan 8.380 nan 0.000 0.471 18 G N 1.051 109.829 108.800 -0.037 0.000 2.212 18 G HA2 -0.334 3.627 3.960 0.001 0.000 0.266 18 G HA3 -0.334 3.627 3.960 0.001 0.000 0.266 18 G C 0.255 175.114 174.900 -0.068 0.000 0.978 18 G CA 0.634 45.707 45.100 -0.046 0.000 0.632 18 G HN 0.651 nan 8.290 nan 0.000 0.537 19 K N 1.156 121.506 120.400 -0.084 0.000 2.213 19 K HA 0.566 4.887 4.320 0.001 0.000 0.270 19 K C 0.602 177.110 176.600 -0.153 0.000 1.002 19 K CA -0.025 56.209 56.287 -0.089 0.000 0.868 19 K CB 0.974 33.441 32.500 -0.054 0.000 1.093 19 K HN 0.129 nan 8.250 nan 0.000 0.454 20 S N 3.187 118.804 115.700 -0.138 0.000 2.568 20 S HA 0.085 4.555 4.470 0.001 0.000 0.282 20 S C -0.295 174.228 174.600 -0.128 0.000 1.338 20 S CA -0.064 58.028 58.200 -0.180 0.000 1.045 20 S CB 0.258 63.382 63.200 -0.127 0.000 0.873 20 S HN 0.808 nan 8.310 nan 0.000 0.516 21 N N 1.128 119.717 118.700 -0.185 0.000 3.277 21 N HA 0.456 5.196 4.740 0.001 0.000 0.278 21 N C -2.140 173.380 175.510 0.017 0.000 1.544 21 N CA -0.541 52.532 53.050 0.040 0.000 0.869 21 N CB 0.682 39.146 38.487 -0.038 0.000 1.584 21 N HN 0.504 nan 8.380 nan 0.000 0.564 22 F N 0.885 120.956 119.950 0.201 0.000 2.507 22 F HA 0.512 5.040 4.527 0.001 0.000 0.325 22 F C -0.030 175.697 175.800 -0.122 0.000 1.116 22 F CA -0.754 57.304 58.000 0.097 0.000 0.930 22 F CB 1.573 40.553 39.000 -0.032 0.000 1.146 22 F HN 0.224 nan 8.300 nan 0.000 0.447 23 L N 4.936 125.944 121.223 -0.357 0.000 2.275 23 L HA 0.518 4.859 4.340 0.001 0.000 0.288 23 L C -0.898 175.716 176.870 -0.426 0.000 1.046 23 L CA -0.214 54.080 54.840 -0.909 0.000 0.805 23 L CB 0.371 41.462 42.059 -1.614 0.000 1.193 23 L HN 0.455 nan 8.230 nan 0.000 0.426 24 N N 3.635 122.023 118.700 -0.519 0.000 2.361 24 N HA 0.431 5.171 4.740 0.001 0.000 0.302 24 N C -1.438 173.852 175.510 -0.367 0.000 1.074 24 N CA -0.327 52.456 53.050 -0.445 0.000 0.850 24 N CB 1.904 39.853 38.487 -0.896 0.000 1.228 24 N HN 0.634 nan 8.380 nan 0.000 0.491 25 c N 3.240 121.810 118.600 -0.051 0.000 2.346 25 c HA 0.462 5.033 4.570 0.001 0.000 0.326 25 c C -1.107 173.171 174.090 0.313 0.000 1.224 25 c CA -0.743 55.644 56.329 0.096 0.000 1.408 25 c CB -1.009 41.535 42.510 0.057 0.000 2.089 25 c HN 0.688 nan 8.230 nan 0.000 0.456 26 Y N 6.749 127.208 120.300 0.264 0.000 2.342 26 Y HA 0.584 5.135 4.550 0.001 0.000 0.338 26 Y C -0.108 175.960 175.900 0.280 0.000 0.965 26 Y CA -0.635 57.663 58.100 0.329 0.000 1.159 26 Y CB 1.258 39.965 38.460 0.412 0.000 1.157 26 Y HN 0.684 nan 8.280 nan 0.000 0.486 27 V N 3.609 123.505 119.914 -0.030 0.000 2.435 27 V HA 0.940 5.061 4.120 0.001 0.000 0.290 27 V C -0.455 175.634 176.094 -0.007 0.000 1.030 27 V CA -0.228 62.047 62.300 -0.042 0.000 0.881 27 V CB 0.837 32.609 31.823 -0.085 0.000 0.983 27 V HN 0.846 nan 8.190 nan 0.000 0.445 28 S N 1.755 117.514 115.700 0.099 0.000 2.625 28 S HA 0.815 5.285 4.470 0.001 0.000 0.271 28 S C 0.606 175.337 174.600 0.219 0.000 1.161 28 S CA 0.101 58.360 58.200 0.097 0.000 0.820 28 S CB 1.175 64.241 63.200 -0.223 0.000 1.137 28 S HN 2.625 nan 8.310 nan 0.000 0.470 29 G N 0.325 109.186 108.800 0.101 0.000 2.168 29 G HA2 -0.214 3.747 3.960 0.001 0.000 0.263 29 G HA3 -0.214 3.747 3.960 0.001 0.000 0.263 29 G C -0.147 174.828 174.900 0.125 0.000 0.977 29 G CA 0.745 45.900 45.100 0.091 0.000 0.659 29 G HN 1.688 nan 8.290 nan 0.000 0.533 30 F N -0.906 119.091 119.950 0.077 0.000 2.440 30 F HA 0.905 5.433 4.527 0.001 0.000 0.328 30 F C 0.140 176.116 175.800 0.293 0.000 1.070 30 F CA -1.596 56.420 58.000 0.027 0.000 1.011 30 F CB 1.421 40.247 39.000 -0.291 0.000 1.226 30 F HN 0.173 nan 8.300 nan 0.000 0.491 31 H N 1.396 120.704 119.070 0.395 0.000 3.129 31 H HA 0.300 4.857 4.556 0.001 0.000 0.342 31 H C -3.038 172.573 175.328 0.471 0.000 1.092 31 H CA -1.418 54.893 56.048 0.438 0.000 1.310 31 H CB 3.011 32.903 29.762 0.217 0.000 1.932 31 H HN 0.506 nan 8.280 nan 0.000 0.507 32 P HA 0.059 nan 4.420 nan 0.000 0.297 32 P C 0.628 178.021 177.300 0.156 0.000 1.303 32 P CA -0.126 63.067 63.100 0.155 0.000 0.753 32 P CB 0.969 32.730 31.700 0.103 0.000 1.281 33 S N -2.465 113.051 115.700 -0.307 0.000 2.436 33 S HA -0.017 4.453 4.470 0.001 0.000 0.228 33 S C 0.547 175.128 174.600 -0.032 0.000 1.014 33 S CA 0.302 58.169 58.200 -0.554 0.000 0.950 33 S CB -0.897 61.551 63.200 -1.253 0.000 0.784 33 S HN 0.314 nan 8.310 nan 0.000 0.504 34 D N 1.607 121.981 120.400 -0.044 0.000 2.450 34 D HA 0.469 5.109 4.640 0.001 0.000 0.247 34 D C -0.524 175.783 176.300 0.012 0.000 1.162 34 D CA 0.500 54.477 54.000 -0.038 0.000 0.879 34 D CB 0.696 41.448 40.800 -0.080 0.000 1.163 34 D HN 0.400 nan 8.370 nan 0.000 0.472 35 I N 1.010 121.552 120.570 -0.047 0.000 2.841 35 I HA 0.202 4.372 4.170 0.001 0.000 0.298 35 I C -1.248 174.776 176.117 -0.155 0.000 1.304 35 I CA -0.705 60.516 61.300 -0.132 0.000 1.019 35 I CB 2.182 39.925 38.000 -0.428 0.000 1.282 35 I HN 0.126 nan 8.210 nan 0.000 0.432 36 E N 5.639 125.729 120.200 -0.183 0.000 2.165 36 E HA 0.629 4.980 4.350 0.001 0.000 0.266 36 E C -1.884 174.531 176.600 -0.309 0.000 0.889 36 E CA -0.625 55.657 56.400 -0.195 0.000 0.756 36 E CB 1.971 31.593 29.700 -0.129 0.000 1.131 36 E HN 0.387 nan 8.360 nan 0.000 0.411 37 V N 4.603 124.233 119.914 -0.474 0.000 2.577 37 V HA 0.363 4.483 4.120 0.001 0.000 0.303 37 V C -0.821 174.991 176.094 -0.470 0.000 1.042 37 V CA -0.930 60.980 62.300 -0.650 0.000 0.872 37 V CB 1.982 32.992 31.823 -1.354 0.000 0.998 37 V HN 0.691 nan 8.190 nan 0.000 0.423 38 D N 4.082 124.319 120.400 -0.272 0.000 2.498 38 D HA 0.567 5.207 4.640 0.001 0.000 0.247 38 D C -0.626 175.611 176.300 -0.106 0.000 1.070 38 D CA -0.317 53.597 54.000 -0.144 0.000 0.842 38 D CB 2.838 43.584 40.800 -0.090 0.000 1.361 38 D HN 0.315 nan 8.370 nan 0.000 0.484 39 L N 1.833 123.023 121.223 -0.056 0.000 2.292 39 L HA 0.439 4.779 4.340 0.001 0.000 0.284 39 L C -0.064 176.807 176.870 0.001 0.000 1.065 39 L CA -0.639 54.184 54.840 -0.027 0.000 0.806 39 L CB 0.776 42.817 42.059 -0.030 0.000 1.175 39 L HN 0.122 nan 8.230 nan 0.000 0.431 40 L N 3.905 125.140 121.223 0.021 0.000 2.329 40 L HA 0.523 4.863 4.340 0.001 0.000 0.279 40 L C -0.178 176.690 176.870 -0.003 0.000 1.014 40 L CA -0.588 54.257 54.840 0.009 0.000 0.814 40 L CB 1.835 43.891 42.059 -0.005 0.000 1.257 40 L HN 0.551 nan 8.230 nan 0.000 0.424 41 K N 3.924 124.275 120.400 -0.081 0.000 2.425 41 K HA 0.248 4.568 4.320 0.001 0.000 0.259 41 K C -0.491 175.969 176.600 -0.233 0.000 0.978 41 K CA -0.507 55.594 56.287 -0.310 0.000 0.883 41 K CB 0.639 33.030 32.500 -0.183 0.000 1.110 41 K HN 0.642 nan 8.250 nan 0.000 0.436 42 N N 3.488 122.028 118.700 -0.266 0.000 2.688 42 N HA -0.223 4.517 4.740 0.001 0.000 0.258 42 N C 0.564 176.027 175.510 -0.079 0.000 1.016 42 N CA 1.388 54.355 53.050 -0.138 0.000 0.747 42 N CB -1.126 37.292 38.487 -0.115 0.000 0.895 42 N HN 1.129 nan 8.380 nan 0.000 0.543 43 G N -1.218 107.545 108.800 -0.062 0.000 2.212 43 G HA2 -0.338 3.622 3.960 0.001 0.000 0.266 43 G HA3 -0.338 3.622 3.960 0.001 0.000 0.266 43 G C -0.091 174.789 174.900 -0.033 0.000 0.978 43 G CA 0.913 45.991 45.100 -0.036 0.000 0.632 43 G HN 0.516 nan 8.290 nan 0.000 0.537 44 E N 0.063 120.238 120.200 -0.041 0.000 2.202 44 E HA 0.439 4.790 4.350 0.001 0.000 0.272 44 E C 0.299 176.886 176.600 -0.022 0.000 0.951 44 E CA -1.014 55.369 56.400 -0.029 0.000 0.813 44 E CB 1.150 30.834 29.700 -0.026 0.000 1.151 44 E HN 0.332 nan 8.360 nan 0.000 0.398 45 R N 2.181 122.672 120.500 -0.016 0.000 2.421 45 R HA 0.145 4.485 4.340 0.001 0.000 0.305 45 R C 0.004 176.304 176.300 0.001 0.000 1.039 45 R CA -0.139 55.955 56.100 -0.011 0.000 1.003 45 R CB 0.017 30.309 30.300 -0.013 0.000 0.959 45 R HN 0.445 nan 8.270 nan 0.000 0.427 46 I N 4.176 124.752 120.570 0.011 0.000 2.496 46 I HA -0.013 4.158 4.170 0.001 0.000 0.285 46 I C 0.733 176.860 176.117 0.016 0.000 1.080 46 I CA 0.449 61.763 61.300 0.024 0.000 1.404 46 I CB 0.861 38.887 38.000 0.043 0.000 1.403 46 I HN 0.447 nan 8.210 nan 0.000 0.539 47 E N 6.194 126.404 120.200 0.016 0.000 2.343 47 E HA 0.183 4.534 4.350 0.001 0.000 0.269 47 E C -0.077 176.528 176.600 0.010 0.000 1.047 47 E CA -0.562 55.845 56.400 0.012 0.000 0.874 47 E CB 0.625 30.331 29.700 0.010 0.000 1.033 47 E HN 0.375 nan 8.360 nan 0.000 0.409 48 K N -0.338 120.067 120.400 0.008 0.000 3.160 48 K HA -0.165 4.156 4.320 0.001 0.000 0.280 48 K C -0.564 176.023 176.600 -0.021 0.000 1.154 48 K CA -0.061 56.225 56.287 -0.003 0.000 0.822 48 K CB -1.507 30.992 32.500 -0.002 0.000 1.239 48 K HN 0.273 nan 8.250 nan 0.000 0.489 49 V N 1.519 121.428 119.914 -0.010 0.000 2.694 49 V HA -0.073 4.047 4.120 0.001 0.000 0.306 49 V C 1.068 177.091 176.094 -0.118 0.000 1.054 49 V CA 0.769 63.046 62.300 -0.038 0.000 1.161 49 V CB 0.858 32.707 31.823 0.044 0.000 0.916 49 V HN 0.178 nan 8.190 nan 0.000 0.490 50 E N 2.836 122.807 120.200 -0.382 0.000 2.250 50 E HA 0.626 4.977 4.350 0.001 0.000 0.265 50 E C -0.858 175.310 176.600 -0.720 0.000 1.033 50 E CA -0.614 55.430 56.400 -0.593 0.000 0.888 50 E CB 1.469 30.733 29.700 -0.727 0.000 1.151 50 E HN 0.972 nan 8.360 nan 0.000 0.412 51 H N -2.392 116.346 119.070 -0.553 0.000 2.980 51 H HA 0.447 5.004 4.556 0.002 0.000 0.367 51 H C -0.862 174.375 175.328 -0.151 0.000 1.206 51 H CA -1.113 54.619 56.048 -0.528 0.000 1.126 51 H CB 0.780 29.857 29.762 -1.143 0.000 1.838 51 H HN 0.401 nan 8.280 nan 0.000 0.552 52 S N 0.681 116.460 115.700 0.132 0.000 2.600 52 S HA 0.110 4.580 4.470 0.001 0.000 0.265 52 S C -0.278 174.411 174.600 0.150 0.000 1.325 52 S CA -0.733 57.561 58.200 0.156 0.000 1.002 52 S CB 0.407 63.740 63.200 0.221 0.000 0.921 52 S HN 0.673 nan 8.310 nan 0.000 0.554 53 D N 0.933 121.388 120.400 0.092 0.000 2.389 53 D HA 0.141 4.782 4.640 0.001 0.000 0.247 53 D C 0.100 176.443 176.300 0.071 0.000 1.128 53 D CA -0.291 53.754 54.000 0.076 0.000 0.884 53 D CB 0.517 41.340 40.800 0.038 0.000 1.194 53 D HN 0.486 nan 8.370 nan 0.000 0.441 54 L N 2.146 123.415 121.223 0.076 0.000 2.584 54 L HA 0.024 4.365 4.340 0.001 0.000 0.272 54 L C 0.223 177.104 176.870 0.018 0.000 1.195 54 L CA 1.014 55.890 54.840 0.060 0.000 0.920 54 L CB 0.168 42.264 42.059 0.061 0.000 1.173 54 L HN 0.244 nan 8.230 nan 0.000 0.489 55 S N 3.910 119.513 115.700 -0.162 0.000 2.811 55 S HA 0.899 5.369 4.470 0.001 0.000 0.311 55 S C -1.081 173.292 174.600 -0.378 0.000 1.152 55 S CA -0.449 57.533 58.200 -0.364 0.000 0.864 55 S CB 0.972 63.820 63.200 -0.587 0.000 1.226 55 S HN 0.520 nan 8.310 nan 0.000 0.541 56 F N -0.845 118.856 119.950 -0.415 0.000 2.686 56 F HA 0.805 5.332 4.527 0.001 0.000 0.311 56 F C -0.376 175.424 175.800 0.000 0.000 1.128 56 F CA -0.926 56.902 58.000 -0.285 0.000 0.946 56 F CB 0.870 39.607 39.000 -0.438 0.000 1.336 56 F HN 0.382 nan 8.300 nan 0.000 0.457 57 S N 0.444 116.313 115.700 0.282 0.000 2.713 57 S HA 0.323 4.793 4.470 0.001 0.000 0.277 57 S C 0.788 175.383 174.600 -0.009 0.000 1.168 57 S CA -0.953 57.339 58.200 0.153 0.000 0.994 57 S CB 1.350 64.629 63.200 0.130 0.000 1.054 57 S HN 0.705 nan 8.310 nan 0.000 0.555 58 K N 0.997 121.327 120.400 -0.118 0.000 2.281 58 K HA -0.134 4.186 4.320 0.001 0.000 0.203 58 K C 0.792 177.127 176.600 -0.442 0.000 1.046 58 K CA 1.415 57.531 56.287 -0.285 0.000 0.938 58 K CB -0.244 32.140 32.500 -0.194 0.000 0.737 58 K HN 0.607 nan 8.250 nan 0.000 0.458 59 D N -1.271 118.979 120.400 -0.249 0.000 2.319 59 D HA -0.118 4.522 4.640 0.001 0.000 0.230 59 D C -0.134 176.139 176.300 -0.045 0.000 1.094 59 D CA -0.165 53.730 54.000 -0.175 0.000 0.856 59 D CB -0.444 40.335 40.800 -0.034 0.000 0.915 59 D HN 0.366 nan 8.370 nan 0.000 0.517 60 W N 0.113 121.389 121.300 -0.039 0.000 1.839 60 W HA -0.302 4.358 4.660 0.000 0.000 0.248 60 W C 0.514 176.803 176.519 -0.384 0.000 0.999 60 W CA 0.538 57.732 57.345 -0.251 0.000 0.444 60 W CB -2.388 26.887 29.460 -0.309 0.000 2.008 60 W HN 0.214 nan 8.180 nan 0.000 1.324 61 S N 0.744 116.430 115.700 -0.025 0.000 2.576 61 S HA 0.563 5.034 4.470 0.001 0.000 0.276 61 S C -0.185 174.237 174.600 -0.297 0.000 1.339 61 S CA -0.585 57.542 58.200 -0.120 0.000 1.039 61 S CB 0.788 63.989 63.200 0.003 0.000 0.902 61 S HN 0.069 nan 8.310 nan 0.000 0.516 62 F N 1.572 121.285 119.950 -0.395 0.000 2.370 62 F HA 0.574 5.101 4.527 0.000 0.000 0.324 62 F C 0.194 175.652 175.800 -0.569 0.000 1.116 62 F CA -0.628 57.017 58.000 -0.592 0.000 1.123 62 F CB 0.857 39.280 39.000 -0.960 0.000 1.238 62 F HN 0.758 nan 8.300 nan 0.000 0.536 63 Y N -0.389 119.901 120.300 -0.016 0.000 2.534 63 Y HA 0.839 5.389 4.550 0.001 0.000 0.345 63 Y C -2.039 174.018 175.900 0.263 0.000 1.031 63 Y CA -1.864 56.294 58.100 0.097 0.000 1.022 63 Y CB 1.091 39.583 38.460 0.053 0.000 1.292 63 Y HN 0.465 nan 8.280 nan 0.000 0.459 64 L N 3.630 125.149 121.223 0.494 0.000 2.434 64 L HA 0.562 4.902 4.340 0.001 0.000 0.260 64 L C -1.671 175.502 176.870 0.504 0.000 0.983 64 L CA -1.127 53.976 54.840 0.439 0.000 0.820 64 L CB 2.571 44.851 42.059 0.368 0.000 1.361 64 L HN 0.716 nan 8.230 nan 0.000 0.410 65 L N 1.812 123.315 121.223 0.466 0.000 2.305 65 L HA 0.549 4.889 4.340 0.001 0.000 0.284 65 L C -1.377 175.679 176.870 0.310 0.000 1.013 65 L CA -0.017 55.115 54.840 0.487 0.000 0.819 65 L CB 0.973 43.288 42.059 0.428 0.000 1.227 65 L HN 0.259 nan 8.230 nan 0.000 0.417 66 Y N 5.487 125.949 120.300 0.270 0.000 2.360 66 Y HA 0.620 5.171 4.550 0.002 0.000 0.337 66 Y C -0.624 175.368 175.900 0.153 0.000 1.039 66 Y CA -0.182 58.002 58.100 0.141 0.000 1.109 66 Y CB 1.412 39.895 38.460 0.039 0.000 1.201 66 Y HN 0.586 nan 8.280 nan 0.000 0.458 67 Y N -0.733 119.640 120.300 0.122 0.000 2.581 67 Y HA 0.768 5.319 4.550 0.000 0.000 0.337 67 Y C -0.958 175.003 175.900 0.100 0.000 1.108 67 Y CA -1.202 56.935 58.100 0.062 0.000 1.033 67 Y CB 1.827 40.309 38.460 0.038 0.000 1.318 67 Y HN 0.527 nan 8.280 nan 0.000 0.459 68 T N 1.137 115.824 114.554 0.222 0.000 2.889 68 T HA 0.348 4.699 4.350 0.001 0.000 0.315 68 T C -1.579 173.142 174.700 0.035 0.000 1.291 68 T CA -0.791 61.387 62.100 0.131 0.000 1.028 68 T CB 1.372 70.237 68.868 -0.004 0.000 1.235 68 T HN 0.921 nan 8.240 nan 0.000 0.491 69 E N 2.860 122.961 120.200 -0.164 0.000 2.366 69 E HA 0.580 4.930 4.350 0.001 0.000 0.266 69 E C -0.798 175.728 176.600 -0.123 0.000 1.051 69 E CA -0.626 55.460 56.400 -0.523 0.000 0.884 69 E CB 0.706 29.975 29.700 -0.718 0.000 1.006 69 E HN 0.460 nan 8.360 nan 0.000 0.417 70 F N -1.042 118.660 119.950 -0.413 0.000 2.693 70 F HA 0.468 4.995 4.527 0.000 0.000 0.309 70 F C -1.743 173.902 175.800 -0.257 0.000 1.129 70 F CA -1.212 56.602 58.000 -0.310 0.000 0.948 70 F CB 1.542 40.264 39.000 -0.462 0.000 1.315 70 F HN 0.250 nan 8.300 nan 0.000 0.447 71 T N 4.662 118.927 114.554 -0.482 0.000 2.864 71 T HA 0.476 4.827 4.350 0.001 0.000 0.310 71 T C -2.833 171.573 174.700 -0.490 0.000 1.040 71 T CA -1.113 60.683 62.100 -0.507 0.000 0.977 71 T CB 1.210 69.951 68.868 -0.211 0.000 0.976 71 T HN 0.461 nan 8.240 nan 0.000 0.459 72 P HA 0.325 nan 4.420 nan 0.000 0.275 72 P C -0.203 177.110 177.300 0.021 0.000 1.228 72 P CA -0.238 62.724 63.100 -0.230 0.000 0.786 72 P CB 0.804 32.441 31.700 -0.104 0.000 0.927 73 T N -2.744 111.916 114.554 0.178 0.000 2.864 73 T HA 0.298 4.648 4.350 0.001 0.000 0.289 73 T C 1.194 175.989 174.700 0.159 0.000 1.082 73 T CA -0.680 61.497 62.100 0.129 0.000 1.009 73 T CB 1.409 70.341 68.868 0.107 0.000 1.234 73 T HN 0.452 nan 8.240 nan 0.000 0.526 74 E N 0.492 120.753 120.200 0.102 0.000 2.150 74 E HA -0.095 4.256 4.350 0.001 0.000 0.193 74 E C 1.709 178.364 176.600 0.092 0.000 0.985 74 E CA 0.833 57.285 56.400 0.086 0.000 0.814 74 E CB -0.006 29.725 29.700 0.051 0.000 0.752 74 E HN 0.648 nan 8.360 nan 0.000 0.466 75 K N 0.335 120.790 120.400 0.091 0.000 2.380 75 K HA 0.053 4.373 4.320 0.001 0.000 0.198 75 K C -0.333 176.313 176.600 0.077 0.000 1.070 75 K CA -0.209 56.121 56.287 0.071 0.000 1.040 75 K CB 0.652 33.179 32.500 0.044 0.000 0.903 75 K HN -0.004 nan 8.250 nan 0.000 0.549 76 D N 2.544 123.012 120.400 0.114 0.000 2.425 76 D HA 0.020 4.660 4.640 0.001 0.000 0.247 76 D C -0.543 175.821 176.300 0.108 0.000 1.147 76 D CA 0.669 54.709 54.000 0.067 0.000 0.879 76 D CB 1.147 42.025 40.800 0.130 0.000 1.179 76 D HN 0.158 nan 8.370 nan 0.000 0.456 77 E N 1.594 121.756 120.200 -0.062 0.000 2.179 77 E HA 0.358 4.708 4.350 0.001 0.000 0.275 77 E C -0.819 175.697 176.600 -0.141 0.000 0.945 77 E CA -0.637 55.786 56.400 0.038 0.000 0.792 77 E CB 1.379 31.096 29.700 0.029 0.000 1.125 77 E HN 0.348 nan 8.360 nan 0.000 0.397 78 Y N 0.536 120.995 120.300 0.266 0.000 2.499 78 Y HA 0.702 5.252 4.550 0.001 0.000 0.347 78 Y C 0.049 176.051 175.900 0.169 0.000 0.987 78 Y CA -0.760 57.443 58.100 0.172 0.000 1.044 78 Y CB 2.277 40.785 38.460 0.080 0.000 1.245 78 Y HN 0.600 nan 8.280 nan 0.000 0.461 79 A N 0.583 123.533 122.820 0.216 0.000 2.602 79 A HA 0.702 5.023 4.320 0.001 0.000 0.290 79 A C -1.868 175.760 177.584 0.072 0.000 1.114 79 A CA -0.749 51.376 52.037 0.147 0.000 0.683 79 A CB 1.178 20.235 19.000 0.095 0.000 1.281 79 A HN 0.841 nan 8.150 nan 0.000 0.416 80 c N 0.594 119.224 118.600 0.049 0.000 2.379 80 c HA 0.856 5.427 4.570 0.001 0.000 0.323 80 c C -0.078 173.996 174.090 -0.026 0.000 1.262 80 c CA -0.462 55.863 56.329 -0.007 0.000 1.581 80 c CB 0.547 43.055 42.510 -0.003 0.000 2.221 80 c HN 0.915 nan 8.230 nan 0.000 0.497 81 R N 4.504 124.964 120.500 -0.066 0.000 2.494 81 R HA 0.803 5.144 4.340 0.001 0.000 0.305 81 R C -1.792 174.435 176.300 -0.122 0.000 0.959 81 R CA -0.358 55.700 56.100 -0.071 0.000 0.864 81 R CB 1.546 31.811 30.300 -0.058 0.000 1.159 81 R HN 0.656 nan 8.270 nan 0.000 0.446 82 V N 4.146 123.994 119.914 -0.110 0.000 2.588 82 V HA 0.411 4.532 4.120 0.001 0.000 0.304 82 V C -0.770 175.260 176.094 -0.107 0.000 1.042 82 V CA -0.965 61.245 62.300 -0.151 0.000 0.877 82 V CB 1.886 33.612 31.823 -0.161 0.000 0.996 82 V HN 0.747 nan 8.190 nan 0.000 0.425 83 N N 2.231 120.862 118.700 -0.114 0.000 2.240 83 N HA 0.556 5.296 4.740 0.001 0.000 0.302 83 N C -1.371 174.123 175.510 -0.026 0.000 1.106 83 N CA -0.440 52.573 53.050 -0.061 0.000 0.778 83 N CB 1.889 40.338 38.487 -0.063 0.000 1.431 83 N HN 0.914 nan 8.380 nan 0.000 0.479 84 H N 1.619 120.623 119.070 -0.110 0.000 3.046 84 H HA 0.178 4.734 4.556 0.001 0.000 0.361 84 H C 0.103 175.406 175.328 -0.041 0.000 1.235 84 H CA -0.504 55.486 56.048 -0.096 0.000 1.146 84 H CB 1.823 31.520 29.762 -0.108 0.000 1.859 84 H HN 0.273 nan 8.280 nan 0.000 0.548 85 V N 2.980 122.594 119.914 -0.501 0.000 2.453 85 V HA -0.250 3.870 4.120 0.001 0.000 0.252 85 V C 2.182 178.233 176.094 -0.072 0.000 1.068 85 V CA 3.096 65.239 62.300 -0.262 0.000 1.070 85 V CB -0.617 31.034 31.823 -0.286 0.000 0.664 85 V HN 0.921 nan 8.190 nan 0.000 0.461 86 T N -2.146 112.458 114.554 0.084 0.000 3.072 86 T HA 0.079 4.429 4.350 0.001 0.000 0.266 86 T C 0.591 175.356 174.700 0.108 0.000 1.127 86 T CA 0.417 62.620 62.100 0.172 0.000 1.107 86 T CB -0.391 68.661 68.868 0.307 0.000 0.910 86 T HN 0.374 nan 8.240 nan 0.000 0.513 87 L N 2.241 123.516 121.223 0.086 0.000 2.296 87 L HA 0.392 4.733 4.340 0.001 0.000 0.286 87 L C 1.519 178.401 176.870 0.020 0.000 1.023 87 L CA -0.724 54.145 54.840 0.049 0.000 0.812 87 L CB 1.842 43.926 42.059 0.043 0.000 1.223 87 L HN 0.152 nan 8.230 nan 0.000 0.421 88 S N 1.665 117.374 115.700 0.015 0.000 2.402 88 S HA -0.089 4.382 4.470 0.001 0.000 0.229 88 S C 0.456 175.055 174.600 -0.001 0.000 1.021 88 S CA 0.334 58.537 58.200 0.005 0.000 0.974 88 S CB -0.218 62.986 63.200 0.006 0.000 0.800 88 S HN 0.743 nan 8.310 nan 0.000 0.484 89 Q N 0.094 119.894 119.800 -0.000 0.000 2.421 89 Q HA 0.641 4.981 4.340 0.001 0.000 0.280 89 Q C -3.456 172.539 176.000 -0.009 0.000 1.085 89 Q CA -2.819 52.980 55.803 -0.007 0.000 0.807 89 Q CB 0.673 29.407 28.738 -0.005 0.000 1.405 89 Q HN -0.083 nan 8.270 nan 0.000 0.419 90 P HA -0.046 nan 4.420 nan 0.000 0.264 90 P C -1.104 176.184 177.300 -0.019 0.000 1.183 90 P CA 0.152 63.237 63.100 -0.026 0.000 0.763 90 P CB 0.456 32.136 31.700 -0.034 0.000 0.807 91 K N 3.603 123.990 120.400 -0.022 0.000 2.183 91 K HA 0.420 4.741 4.320 0.001 0.000 0.274 91 K C -0.559 176.032 176.600 -0.014 0.000 1.009 91 K CA -0.510 55.770 56.287 -0.013 0.000 0.888 91 K CB 0.437 32.931 32.500 -0.010 0.000 1.078 91 K HN 0.423 nan 8.250 nan 0.000 0.459 92 I N 4.462 125.031 120.570 -0.001 0.000 2.378 92 I HA 0.237 4.408 4.170 0.001 0.000 0.291 92 I C -0.721 175.412 176.117 0.026 0.000 0.992 92 I CA -1.138 60.166 61.300 0.007 0.000 1.154 92 I CB 1.930 39.935 38.000 0.008 0.000 1.315 92 I HN 0.239 nan 8.210 nan 0.000 0.448 93 V N 6.821 126.760 119.914 0.041 0.000 2.378 93 V HA 0.297 4.418 4.120 0.001 0.000 0.288 93 V C 0.052 176.209 176.094 0.105 0.000 1.016 93 V CA -0.937 61.405 62.300 0.069 0.000 0.840 93 V CB 1.584 33.455 31.823 0.079 0.000 0.994 93 V HN 0.647 nan 8.190 nan 0.000 0.431 94 K N 3.274 123.741 120.400 0.111 0.000 2.270 94 K HA 0.192 4.513 4.320 0.001 0.000 0.276 94 K C -0.514 176.224 176.600 0.230 0.000 1.023 94 K CA -0.490 55.889 56.287 0.153 0.000 0.955 94 K CB 1.193 33.756 32.500 0.106 0.000 0.975 94 K HN 0.664 nan 8.250 nan 0.000 0.471 95 W N 4.235 125.593 121.300 0.097 0.000 2.368 95 W HA 0.015 4.676 4.660 0.002 0.000 0.316 95 W C -0.508 176.081 176.519 0.117 0.000 1.375 95 W CA 0.007 57.418 57.345 0.109 0.000 1.261 95 W CB 0.264 29.796 29.460 0.120 0.000 1.298 95 W HN 0.434 nan 8.180 nan 0.000 0.539 96 D N 5.939 126.137 120.400 -0.337 0.000 2.425 96 D HA 0.144 4.785 4.640 0.001 0.000 0.240 96 D C 1.309 177.225 176.300 -0.639 0.000 1.080 96 D CA -0.560 53.174 54.000 -0.443 0.000 0.836 96 D CB 1.095 41.806 40.800 -0.149 0.000 1.125 96 D HN 0.665 nan 8.370 nan 0.000 0.525 97 R N 2.058 122.037 120.500 -0.870 0.000 2.357 97 R HA 0.003 4.344 4.340 0.001 0.000 0.202 97 R C -0.445 175.768 176.300 -0.144 0.000 1.047 97 R CA 0.708 56.462 56.100 -0.577 0.000 1.034 97 R CB 0.165 30.136 30.300 -0.548 0.000 0.875 97 R HN 0.118 nan 8.270 nan 0.000 0.473 98 D N 0.111 120.430 120.400 -0.135 0.000 2.424 98 D HA 0.217 4.858 4.640 0.001 0.000 0.220 98 D C 0.109 176.402 176.300 -0.012 0.000 1.150 98 D CA 0.224 54.197 54.000 -0.045 0.000 0.831 98 D CB 0.495 41.264 40.800 -0.052 0.000 0.981 98 D HN 0.174 nan 8.370 nan 0.000 0.500 99 M N 0.000 119.607 119.600 0.012 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.327 55.300 0.045 0.000 0.988 99 M CB 0.000 32.624 32.600 0.041 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411