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 3dx7_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 0.000 176.147 176.117 0.050 0.000 1.063 1 I CA 0.000 61.346 61.300 0.076 0.000 1.566 1 I CB 0.000 38.052 38.000 0.087 0.000 1.214 2 Q N 5.825 125.682 119.800 0.095 0.000 2.342 2 Q HA 0.689 5.046 4.340 0.030 0.000 0.267 2 Q C -1.010 175.106 176.000 0.194 0.000 1.038 2 Q CA -1.003 54.910 55.803 0.183 0.000 0.832 2 Q CB 3.299 32.133 28.738 0.159 0.000 1.323 2 Q HN 0.464 nan 8.270 nan 0.000 0.448 3 R N 0.860 121.530 120.500 0.283 0.000 2.513 3 R HA 0.398 4.756 4.340 0.030 0.000 0.301 3 R C -0.659 175.772 176.300 0.220 0.000 0.968 3 R CA -0.609 55.623 56.100 0.219 0.000 0.872 3 R CB 2.148 32.566 30.300 0.198 0.000 1.177 3 R HN 0.413 nan 8.270 nan 0.000 0.444 4 T N 3.865 118.504 114.554 0.141 0.000 2.910 4 T HA 0.281 4.649 4.350 0.030 0.000 0.293 4 T C -2.139 172.567 174.700 0.010 0.000 1.015 4 T CA -1.699 60.440 62.100 0.065 0.000 1.094 4 T CB 0.706 69.624 68.868 0.083 0.000 0.968 4 T HN 0.325 nan 8.240 nan 0.000 0.521 5 P HA 0.233 nan 4.420 nan 0.000 0.275 5 P C -0.746 176.566 177.300 0.019 0.000 1.227 5 P CA -0.331 62.755 63.100 -0.024 0.000 0.781 5 P CB 0.565 32.105 31.700 -0.266 0.000 0.906 6 K N 2.544 122.985 120.400 0.069 0.000 2.237 6 K HA 0.495 4.832 4.320 0.030 0.000 0.270 6 K C 0.053 176.684 176.600 0.052 0.000 1.015 6 K CA -0.354 55.969 56.287 0.059 0.000 0.949 6 K CB 0.468 33.012 32.500 0.073 0.000 0.976 6 K HN 0.447 nan 8.250 nan 0.000 0.472 7 I N 2.259 122.871 120.570 0.071 0.000 2.512 7 I HA 0.175 4.362 4.170 0.030 0.000 0.287 7 I C -0.790 175.423 176.117 0.159 0.000 1.069 7 I CA -0.670 60.686 61.300 0.094 0.000 1.056 7 I CB 1.976 40.008 38.000 0.054 0.000 1.229 7 I HN 0.422 nan 8.210 nan 0.000 0.429 8 Q N 5.521 125.478 119.800 0.261 0.000 2.340 8 Q HA 0.635 4.993 4.340 0.030 0.000 0.268 8 Q C -1.036 175.246 176.000 0.470 0.000 1.031 8 Q CA -0.943 55.063 55.803 0.340 0.000 0.804 8 Q CB 3.582 32.512 28.738 0.321 0.000 1.286 8 Q HN 0.578 nan 8.270 nan 0.000 0.448 9 V N 0.279 120.452 119.914 0.431 0.000 2.448 9 V HA 0.850 4.988 4.120 0.030 0.000 0.295 9 V C -1.004 175.430 176.094 0.567 0.000 1.025 9 V CA -0.546 61.972 62.300 0.364 0.000 0.859 9 V CB 0.255 32.237 31.823 0.265 0.000 0.988 9 V HN 0.829 nan 8.190 nan 0.000 0.431 10 Y N 1.541 121.952 120.300 0.185 0.000 2.779 10 Y HA 0.835 5.401 4.550 0.027 0.000 0.340 10 Y C -0.407 175.507 175.900 0.025 0.000 1.252 10 Y CA -0.631 57.625 58.100 0.261 0.000 1.072 10 Y CB 0.800 39.386 38.460 0.209 0.000 1.343 10 Y HN 0.793 nan 8.280 nan 0.000 0.450 11 S N 0.538 116.400 115.700 0.271 0.000 2.593 11 S HA 0.450 4.938 4.470 0.030 0.000 0.297 11 S C 0.605 175.303 174.600 0.162 0.000 1.112 11 S CA -0.662 57.611 58.200 0.121 0.000 1.043 11 S CB 2.265 65.659 63.200 0.324 0.000 1.054 11 S HN 0.991 nan 8.310 nan 0.000 0.516 12 R N 0.623 121.147 120.500 0.041 0.000 2.091 12 R HA -0.072 4.286 4.340 0.030 0.000 0.238 12 R C 0.087 176.214 176.300 -0.288 0.000 1.136 12 R CA 1.327 57.332 56.100 -0.159 0.000 0.959 12 R CB -0.131 29.987 30.300 -0.303 0.000 0.856 12 R HN 0.770 nan 8.270 nan 0.000 0.437 13 H N -0.706 118.465 119.070 0.167 0.000 2.670 13 H HA 0.343 4.917 4.556 0.030 0.000 0.361 13 H C -2.362 173.067 175.328 0.167 0.000 1.169 13 H CA -2.836 53.294 56.048 0.137 0.000 1.198 13 H CB 1.265 31.091 29.762 0.106 0.000 1.700 13 H HN 0.008 nan 8.280 nan 0.000 0.542 14 P HA 0.008 nan 4.420 nan 0.000 0.264 14 P C -0.526 176.910 177.300 0.226 0.000 1.183 14 P CA 0.035 63.267 63.100 0.220 0.000 0.763 14 P CB 0.302 32.092 31.700 0.150 0.000 0.807 15 A N 3.014 125.998 122.820 0.273 0.000 2.454 15 A HA 0.186 4.524 4.320 0.030 0.000 0.260 15 A C 0.272 177.948 177.584 0.152 0.000 1.106 15 A CA 0.105 52.308 52.037 0.276 0.000 0.780 15 A CB -0.307 18.991 19.000 0.495 0.000 1.044 15 A HN 0.583 nan 8.150 nan 0.000 0.498 16 E N 2.895 123.148 120.200 0.088 0.000 2.218 16 E HA 0.172 4.540 4.350 0.030 0.000 0.263 16 E C -0.923 175.688 176.600 0.019 0.000 0.879 16 E CA -0.856 55.573 56.400 0.047 0.000 0.762 16 E CB 0.734 30.448 29.700 0.023 0.000 1.166 16 E HN 0.754 nan 8.360 nan 0.000 0.415 17 N N 2.191 120.911 118.700 0.033 0.000 2.411 17 N HA 0.043 4.801 4.740 0.030 0.000 0.261 17 N C 0.884 176.390 175.510 -0.008 0.000 1.248 17 N CA 1.559 54.623 53.050 0.024 0.000 0.885 17 N CB 1.042 39.553 38.487 0.040 0.000 1.062 17 N HN 0.909 nan 8.380 nan 0.000 0.471 18 G N 1.009 109.791 108.800 -0.032 0.000 2.199 18 G HA2 -0.299 3.679 3.960 0.030 0.000 0.254 18 G HA3 -0.299 3.679 3.960 0.030 0.000 0.254 18 G C 0.071 174.931 174.900 -0.065 0.000 0.982 18 G CA 0.286 45.362 45.100 -0.041 0.000 0.632 18 G HN 0.496 nan 8.290 nan 0.000 0.529 19 K N 1.234 121.585 120.400 -0.082 0.000 2.183 19 K HA 0.665 5.002 4.320 0.030 0.000 0.274 19 K C 0.510 177.019 176.600 -0.151 0.000 1.009 19 K CA -0.002 56.232 56.287 -0.089 0.000 0.888 19 K CB 1.603 34.067 32.500 -0.061 0.000 1.078 19 K HN 0.173 nan 8.250 nan 0.000 0.459 20 S N 2.763 118.382 115.700 -0.136 0.000 2.568 20 S HA 0.213 4.701 4.470 0.030 0.000 0.282 20 S C -0.125 174.393 174.600 -0.137 0.000 1.338 20 S CA -0.094 58.000 58.200 -0.177 0.000 1.045 20 S CB 0.118 63.244 63.200 -0.124 0.000 0.873 20 S HN 0.649 nan 8.310 nan 0.000 0.516 21 N N 0.895 119.485 118.700 -0.184 0.000 3.277 21 N HA 0.444 5.202 4.740 0.030 0.000 0.278 21 N C -2.147 173.414 175.510 0.086 0.000 1.544 21 N CA -0.537 52.539 53.050 0.043 0.000 0.869 21 N CB 0.665 39.108 38.487 -0.075 0.000 1.584 21 N HN 0.495 nan 8.380 nan 0.000 0.564 22 F N 0.958 121.053 119.950 0.242 0.000 2.507 22 F HA 0.504 5.048 4.527 0.028 0.000 0.325 22 F C 0.005 175.761 175.800 -0.073 0.000 1.116 22 F CA -0.738 57.344 58.000 0.137 0.000 0.930 22 F CB 1.533 40.538 39.000 0.009 0.000 1.146 22 F HN 0.232 nan 8.300 nan 0.000 0.447 23 L N 5.159 126.157 121.223 -0.375 0.000 2.276 23 L HA 0.499 4.857 4.340 0.030 0.000 0.286 23 L C -0.897 175.714 176.870 -0.431 0.000 1.061 23 L CA -0.116 54.163 54.840 -0.935 0.000 0.807 23 L CB 0.241 41.329 42.059 -1.618 0.000 1.177 23 L HN 0.448 nan 8.230 nan 0.000 0.429 24 N N 3.710 122.098 118.700 -0.520 0.000 2.321 24 N HA 0.403 5.161 4.740 0.030 0.000 0.299 24 N C -1.447 173.829 175.510 -0.389 0.000 1.048 24 N CA -0.334 52.440 53.050 -0.460 0.000 0.836 24 N CB 1.859 39.783 38.487 -0.939 0.000 1.269 24 N HN 0.622 nan 8.380 nan 0.000 0.486 25 c N 3.647 122.213 118.600 -0.058 0.000 2.316 25 c HA 0.445 5.033 4.570 0.030 0.000 0.324 25 c C -1.013 173.268 174.090 0.317 0.000 1.226 25 c CA -0.745 55.644 56.329 0.100 0.000 1.450 25 c CB -1.225 41.320 42.510 0.059 0.000 2.123 25 c HN 0.669 nan 8.230 nan 0.000 0.454 26 Y N 6.680 127.146 120.300 0.276 0.000 2.353 26 Y HA 0.579 5.149 4.550 0.034 0.000 0.340 26 Y C -0.084 175.990 175.900 0.289 0.000 0.972 26 Y CA -0.612 57.691 58.100 0.338 0.000 1.157 26 Y CB 1.260 39.973 38.460 0.421 0.000 1.157 26 Y HN 0.673 nan 8.280 nan 0.000 0.495 27 V N 3.655 123.569 119.914 -0.001 0.000 2.459 27 V HA 0.942 5.080 4.120 0.030 0.000 0.295 27 V C -0.507 175.587 176.094 -0.000 0.000 1.029 27 V CA -0.250 62.042 62.300 -0.013 0.000 0.874 27 V CB 0.860 32.664 31.823 -0.032 0.000 0.985 27 V HN 0.844 nan 8.190 nan 0.000 0.438 28 S N 1.845 117.590 115.700 0.075 0.000 2.625 28 S HA 0.839 5.327 4.470 0.030 0.000 0.271 28 S C 0.607 175.328 174.600 0.202 0.000 1.161 28 S CA 0.064 58.307 58.200 0.073 0.000 0.820 28 S CB 1.202 64.253 63.200 -0.248 0.000 1.137 28 S HN 2.641 nan 8.310 nan 0.000 0.470 29 G N 0.288 109.144 108.800 0.093 0.000 2.155 29 G HA2 -0.196 3.782 3.960 0.030 0.000 0.257 29 G HA3 -0.196 3.782 3.960 0.030 0.000 0.257 29 G C -0.190 174.792 174.900 0.136 0.000 0.983 29 G CA 0.659 45.813 45.100 0.090 0.000 0.676 29 G HN 1.678 nan 8.290 nan 0.000 0.528 30 F N -0.900 119.103 119.950 0.087 0.000 2.440 30 F HA 0.912 5.455 4.527 0.027 0.000 0.328 30 F C 0.081 176.062 175.800 0.301 0.000 1.070 30 F CA -1.685 56.342 58.000 0.046 0.000 1.011 30 F CB 1.501 40.343 39.000 -0.265 0.000 1.226 30 F HN 0.171 nan 8.300 nan 0.000 0.491 31 H N 1.468 120.797 119.070 0.432 0.000 3.129 31 H HA 0.302 4.873 4.556 0.026 0.000 0.342 31 H C -3.048 172.570 175.328 0.483 0.000 1.092 31 H CA -1.439 54.887 56.048 0.463 0.000 1.310 31 H CB 3.061 32.966 29.762 0.238 0.000 1.932 31 H HN 0.490 nan 8.280 nan 0.000 0.507 32 P HA 0.049 nan 4.420 nan 0.000 0.286 32 P C 0.626 178.029 177.300 0.172 0.000 1.293 32 P CA -0.099 63.110 63.100 0.182 0.000 0.770 32 P CB 0.961 32.729 31.700 0.113 0.000 1.206 33 S N -2.464 113.059 115.700 -0.295 0.000 2.436 33 S HA -0.014 4.473 4.470 0.030 0.000 0.228 33 S C 0.554 175.142 174.600 -0.020 0.000 1.014 33 S CA 0.310 58.187 58.200 -0.538 0.000 0.950 33 S CB -0.897 61.539 63.200 -1.273 0.000 0.784 33 S HN 0.322 nan 8.310 nan 0.000 0.504 34 D N 1.632 122.009 120.400 -0.038 0.000 2.450 34 D HA 0.475 5.132 4.640 0.030 0.000 0.247 34 D C -0.523 175.788 176.300 0.019 0.000 1.162 34 D CA 0.555 54.536 54.000 -0.032 0.000 0.879 34 D CB 0.644 41.402 40.800 -0.069 0.000 1.163 34 D HN 0.409 nan 8.370 nan 0.000 0.472 35 I N 1.065 121.611 120.570 -0.039 0.000 2.842 35 I HA 0.173 4.361 4.170 0.030 0.000 0.297 35 I C -1.368 174.666 176.117 -0.137 0.000 1.380 35 I CA -0.677 60.555 61.300 -0.114 0.000 1.018 35 I CB 2.105 39.874 38.000 -0.385 0.000 1.311 35 I HN 0.139 nan 8.210 nan 0.000 0.439 36 E N 6.032 126.134 120.200 -0.164 0.000 2.145 36 E HA 0.648 5.016 4.350 0.030 0.000 0.270 36 E C -1.927 174.502 176.600 -0.286 0.000 0.906 36 E CA -0.606 55.688 56.400 -0.178 0.000 0.761 36 E CB 1.838 31.466 29.700 -0.120 0.000 1.116 36 E HN 0.397 nan 8.360 nan 0.000 0.408 37 V N 4.728 124.378 119.914 -0.441 0.000 2.525 37 V HA 0.353 4.490 4.120 0.030 0.000 0.299 37 V C -0.828 174.993 176.094 -0.454 0.000 1.034 37 V CA -0.950 60.980 62.300 -0.617 0.000 0.863 37 V CB 1.917 32.952 31.823 -1.313 0.000 0.999 37 V HN 0.716 nan 8.190 nan 0.000 0.423 38 D N 3.963 124.203 120.400 -0.266 0.000 2.350 38 D HA 0.614 5.272 4.640 0.030 0.000 0.245 38 D C -0.593 175.638 176.300 -0.114 0.000 1.036 38 D CA -0.311 53.600 54.000 -0.149 0.000 0.848 38 D CB 2.815 43.560 40.800 -0.092 0.000 1.307 38 D HN 0.306 nan 8.370 nan 0.000 0.469 39 L N 1.613 122.797 121.223 -0.064 0.000 2.307 39 L HA 0.470 4.828 4.340 0.030 0.000 0.282 39 L C -0.219 176.652 176.870 0.001 0.000 1.051 39 L CA -0.705 54.115 54.840 -0.033 0.000 0.804 39 L CB 0.955 42.990 42.059 -0.039 0.000 1.197 39 L HN 0.106 nan 8.230 nan 0.000 0.431 40 L N 3.599 124.837 121.223 0.026 0.000 2.329 40 L HA 0.541 4.899 4.340 0.030 0.000 0.279 40 L C -0.298 176.584 176.870 0.020 0.000 1.014 40 L CA -0.639 54.211 54.840 0.017 0.000 0.814 40 L CB 1.967 44.026 42.059 -0.000 0.000 1.257 40 L HN 0.526 nan 8.230 nan 0.000 0.424 41 K N 3.463 123.832 120.400 -0.053 0.000 2.425 41 K HA 0.270 4.608 4.320 0.030 0.000 0.259 41 K C -0.368 176.112 176.600 -0.201 0.000 0.978 41 K CA -0.477 55.655 56.287 -0.258 0.000 0.883 41 K CB 0.616 33.033 32.500 -0.139 0.000 1.110 41 K HN 0.634 nan 8.250 nan 0.000 0.436 42 N N 3.338 121.897 118.700 -0.236 0.000 2.727 42 N HA -0.220 4.538 4.740 0.030 0.000 0.249 42 N C 0.497 175.965 175.510 -0.071 0.000 1.048 42 N CA 1.462 54.436 53.050 -0.127 0.000 0.714 42 N CB -1.201 37.221 38.487 -0.109 0.000 0.959 42 N HN 1.115 nan 8.380 nan 0.000 0.544 43 G N -1.523 107.243 108.800 -0.057 0.000 2.179 43 G HA2 -0.312 3.666 3.960 0.030 0.000 0.260 43 G HA3 -0.312 3.666 3.960 0.030 0.000 0.260 43 G C -0.228 174.655 174.900 -0.028 0.000 0.977 43 G CA 0.656 45.736 45.100 -0.032 0.000 0.641 43 G HN 0.448 nan 8.290 nan 0.000 0.533 44 E N 0.045 120.225 120.200 -0.034 0.000 2.195 44 E HA 0.425 4.793 4.350 0.030 0.000 0.271 44 E C 0.330 176.921 176.600 -0.016 0.000 0.923 44 E CA -0.968 55.418 56.400 -0.023 0.000 0.790 44 E CB 1.403 31.090 29.700 -0.022 0.000 1.155 44 E HN 0.396 nan 8.360 nan 0.000 0.402 45 R N 2.833 123.325 120.500 -0.012 0.000 2.449 45 R HA 0.159 4.517 4.340 0.030 0.000 0.296 45 R C -0.031 176.270 176.300 0.002 0.000 1.047 45 R CA -0.159 55.935 56.100 -0.009 0.000 1.018 45 R CB 0.156 30.448 30.300 -0.014 0.000 0.962 45 R HN 0.471 nan 8.270 nan 0.000 0.428 46 I N 4.375 124.952 120.570 0.011 0.000 2.496 46 I HA 0.032 4.219 4.170 0.030 0.000 0.285 46 I C 0.584 176.708 176.117 0.011 0.000 1.080 46 I CA 0.206 61.519 61.300 0.021 0.000 1.404 46 I CB 1.071 39.093 38.000 0.036 0.000 1.403 46 I HN 0.530 nan 8.210 nan 0.000 0.539 47 E N 6.034 126.241 120.200 0.011 0.000 2.349 47 E HA 0.208 4.576 4.350 0.030 0.000 0.265 47 E C -0.192 176.411 176.600 0.004 0.000 1.064 47 E CA -0.681 55.723 56.400 0.007 0.000 0.886 47 E CB 0.593 30.297 29.700 0.006 0.000 1.036 47 E HN 0.376 nan 8.360 nan 0.000 0.413 48 K N -0.631 119.771 120.400 0.003 0.000 3.069 48 K HA -0.169 4.168 4.320 0.030 0.000 0.267 48 K C -0.580 176.004 176.600 -0.026 0.000 1.082 48 K CA -0.044 56.239 56.287 -0.007 0.000 0.782 48 K CB -1.822 30.674 32.500 -0.007 0.000 1.230 48 K HN 0.238 nan 8.250 nan 0.000 0.488 49 V N 1.474 121.380 119.914 -0.014 0.000 2.655 49 V HA -0.034 4.104 4.120 0.030 0.000 0.300 49 V C 1.071 177.105 176.094 -0.100 0.000 1.044 49 V CA 0.580 62.855 62.300 -0.042 0.000 1.095 49 V CB 0.944 32.790 31.823 0.039 0.000 0.952 49 V HN 0.188 nan 8.190 nan 0.000 0.485 50 E N 2.818 122.808 120.200 -0.350 0.000 2.232 50 E HA 0.671 5.039 4.350 0.030 0.000 0.265 50 E C -1.010 175.210 176.600 -0.633 0.000 1.001 50 E CA -0.676 55.410 56.400 -0.522 0.000 0.870 50 E CB 1.830 31.129 29.700 -0.668 0.000 1.175 50 E HN 0.977 nan 8.360 nan 0.000 0.407 51 H N -2.434 116.344 119.070 -0.486 0.000 3.008 51 H HA 0.435 5.011 4.556 0.032 0.000 0.354 51 H C -0.872 174.382 175.328 -0.123 0.000 1.252 51 H CA -1.048 54.728 56.048 -0.453 0.000 1.117 51 H CB 0.768 29.893 29.762 -1.062 0.000 1.857 51 H HN 0.417 nan 8.280 nan 0.000 0.547 52 S N 0.450 116.223 115.700 0.122 0.000 2.624 52 S HA 0.159 4.647 4.470 0.030 0.000 0.263 52 S C -0.330 174.347 174.600 0.129 0.000 1.287 52 S CA -0.777 57.501 58.200 0.130 0.000 0.990 52 S CB 0.481 63.796 63.200 0.191 0.000 0.950 52 S HN 0.674 nan 8.310 nan 0.000 0.561 53 D N 0.947 121.388 120.400 0.070 0.000 2.350 53 D HA 0.181 4.838 4.640 0.030 0.000 0.249 53 D C 0.042 176.373 176.300 0.052 0.000 1.119 53 D CA -0.338 53.696 54.000 0.057 0.000 0.886 53 D CB 0.780 41.593 40.800 0.021 0.000 1.195 53 D HN 0.477 nan 8.370 nan 0.000 0.437 54 L N 2.306 123.567 121.223 0.064 0.000 2.628 54 L HA 0.012 4.370 4.340 0.030 0.000 0.274 54 L C 0.148 177.017 176.870 -0.002 0.000 1.209 54 L CA 1.041 55.907 54.840 0.044 0.000 0.930 54 L CB 0.144 42.233 42.059 0.049 0.000 1.183 54 L HN 0.243 nan 8.230 nan 0.000 0.492 55 S N 3.926 119.521 115.700 -0.175 0.000 2.732 55 S HA 0.893 5.381 4.470 0.030 0.000 0.293 55 S C -1.091 173.269 174.600 -0.400 0.000 1.159 55 S CA -0.493 57.487 58.200 -0.368 0.000 0.847 55 S CB 0.963 63.824 63.200 -0.565 0.000 1.169 55 S HN 0.537 nan 8.310 nan 0.000 0.501 56 F N -0.653 119.090 119.950 -0.345 0.000 2.645 56 F HA 0.818 5.363 4.527 0.029 0.000 0.310 56 F C -0.265 175.559 175.800 0.040 0.000 1.102 56 F CA -0.924 56.938 58.000 -0.229 0.000 0.952 56 F CB 0.856 39.610 39.000 -0.410 0.000 1.326 56 F HN 0.381 nan 8.300 nan 0.000 0.456 57 S N 0.538 116.424 115.700 0.310 0.000 2.681 57 S HA 0.290 4.778 4.470 0.030 0.000 0.270 57 S C 0.864 175.459 174.600 -0.008 0.000 1.209 57 S CA -0.848 57.446 58.200 0.157 0.000 0.988 57 S CB 1.285 64.552 63.200 0.111 0.000 1.006 57 S HN 0.721 nan 8.310 nan 0.000 0.558 58 K N 1.001 121.325 120.400 -0.127 0.000 2.211 58 K HA -0.137 4.201 4.320 0.030 0.000 0.204 58 K C 0.947 177.247 176.600 -0.501 0.000 1.047 58 K CA 1.504 57.612 56.287 -0.298 0.000 0.935 58 K CB -0.182 32.197 32.500 -0.202 0.000 0.728 58 K HN 0.611 nan 8.250 nan 0.000 0.452 59 D N -1.519 118.700 120.400 -0.303 0.000 2.319 59 D HA -0.115 4.543 4.640 0.030 0.000 0.230 59 D C -0.209 176.000 176.300 -0.151 0.000 1.094 59 D CA -0.107 53.740 54.000 -0.254 0.000 0.856 59 D CB -0.417 40.341 40.800 -0.070 0.000 0.915 59 D HN 0.411 nan 8.370 nan 0.000 0.517 60 W N -0.058 121.215 121.300 -0.045 0.000 1.628 60 W HA -0.290 4.386 4.660 0.026 0.000 0.245 60 W C 0.410 176.701 176.519 -0.380 0.000 0.995 60 W CA 0.445 57.632 57.345 -0.264 0.000 0.424 60 W CB -2.417 26.851 29.460 -0.320 0.000 2.004 60 W HN 0.197 nan 8.180 nan 0.000 1.271 61 S N 0.920 116.603 115.700 -0.029 0.000 2.564 61 S HA 0.577 5.065 4.470 0.030 0.000 0.278 61 S C -0.208 174.223 174.600 -0.282 0.000 1.333 61 S CA -0.575 57.557 58.200 -0.113 0.000 1.048 61 S CB 0.742 63.945 63.200 0.005 0.000 0.900 61 S HN 0.087 nan 8.310 nan 0.000 0.505 62 F N 1.744 121.461 119.950 -0.389 0.000 2.370 62 F HA 0.555 5.097 4.527 0.025 0.000 0.324 62 F C 0.214 175.667 175.800 -0.579 0.000 1.116 62 F CA -0.612 57.039 58.000 -0.582 0.000 1.123 62 F CB 0.854 39.284 39.000 -0.950 0.000 1.238 62 F HN 0.764 nan 8.300 nan 0.000 0.536 63 Y N -0.300 119.979 120.300 -0.034 0.000 2.534 63 Y HA 0.834 5.400 4.550 0.027 0.000 0.345 63 Y C -2.023 174.017 175.900 0.234 0.000 1.031 63 Y CA -1.824 56.313 58.100 0.061 0.000 1.022 63 Y CB 1.137 39.609 38.460 0.020 0.000 1.292 63 Y HN 0.460 nan 8.280 nan 0.000 0.459 64 L N 3.737 125.229 121.223 0.448 0.000 2.445 64 L HA 0.528 4.886 4.340 0.030 0.000 0.262 64 L C -1.661 175.502 176.870 0.488 0.000 0.974 64 L CA -1.085 53.997 54.840 0.402 0.000 0.822 64 L CB 2.581 44.854 42.059 0.357 0.000 1.339 64 L HN 0.736 nan 8.230 nan 0.000 0.409 65 L N 2.248 123.740 121.223 0.449 0.000 2.305 65 L HA 0.540 4.898 4.340 0.030 0.000 0.284 65 L C -1.356 175.710 176.870 0.328 0.000 1.013 65 L CA 0.043 55.172 54.840 0.481 0.000 0.819 65 L CB 0.914 43.212 42.059 0.398 0.000 1.227 65 L HN 0.262 nan 8.230 nan 0.000 0.417 66 Y N 5.495 125.968 120.300 0.289 0.000 2.360 66 Y HA 0.621 5.191 4.550 0.033 0.000 0.337 66 Y C -0.611 175.400 175.900 0.185 0.000 1.039 66 Y CA -0.155 58.050 58.100 0.174 0.000 1.109 66 Y CB 1.423 39.918 38.460 0.059 0.000 1.201 66 Y HN 0.597 nan 8.280 nan 0.000 0.458 67 Y N -0.818 119.565 120.300 0.139 0.000 2.581 67 Y HA 0.763 5.330 4.550 0.028 0.000 0.337 67 Y C -1.002 174.961 175.900 0.104 0.000 1.108 67 Y CA -1.161 56.984 58.100 0.075 0.000 1.033 67 Y CB 1.901 40.403 38.460 0.070 0.000 1.318 67 Y HN 0.528 nan 8.280 nan 0.000 0.459 68 T N 1.011 115.679 114.554 0.191 0.000 2.932 68 T HA 0.300 4.667 4.350 0.030 0.000 0.318 68 T C -1.584 173.081 174.700 -0.057 0.000 1.265 68 T CA -0.725 61.413 62.100 0.064 0.000 1.036 68 T CB 1.518 70.360 68.868 -0.044 0.000 1.209 68 T HN 0.807 nan 8.240 nan 0.000 0.484 69 E N 2.545 122.592 120.200 -0.254 0.000 2.360 69 E HA 0.518 4.885 4.350 0.030 0.000 0.269 69 E C -0.554 175.975 176.600 -0.118 0.000 1.022 69 E CA -0.133 55.952 56.400 -0.524 0.000 0.887 69 E CB 0.643 30.015 29.700 -0.547 0.000 0.990 69 E HN 0.515 nan 8.360 nan 0.000 0.426 70 F N -1.472 118.239 119.950 -0.398 0.000 2.668 70 F HA 0.462 5.009 4.527 0.032 0.000 0.309 70 F C -1.107 174.546 175.800 -0.245 0.000 1.117 70 F CA -1.012 56.803 58.000 -0.308 0.000 0.951 70 F CB 1.704 40.411 39.000 -0.487 0.000 1.323 70 F HN 0.040 nan 8.300 nan 0.000 0.451 71 T N 3.966 118.274 114.554 -0.409 0.000 2.893 71 T HA 0.373 4.741 4.350 0.030 0.000 0.324 71 T C -2.681 171.775 174.700 -0.407 0.000 1.082 71 T CA -1.231 60.600 62.100 -0.449 0.000 0.983 71 T CB 0.912 69.672 68.868 -0.180 0.000 1.005 71 T HN 0.377 nan 8.240 nan 0.000 0.475 72 P HA 0.283 nan 4.420 nan 0.000 0.269 72 P C -0.125 177.215 177.300 0.067 0.000 1.215 72 P CA -0.154 62.859 63.100 -0.145 0.000 0.780 72 P CB 0.703 32.373 31.700 -0.050 0.000 0.898 73 T N -3.158 111.528 114.554 0.219 0.000 2.804 73 T HA 0.263 4.631 4.350 0.030 0.000 0.290 73 T C 0.913 175.712 174.700 0.164 0.000 1.099 73 T CA -0.627 61.562 62.100 0.148 0.000 1.011 73 T CB 1.602 70.542 68.868 0.119 0.000 1.291 73 T HN 0.390 nan 8.240 nan 0.000 0.523 74 E N 0.323 120.585 120.200 0.102 0.000 2.107 74 E HA -0.111 4.257 4.350 0.030 0.000 0.191 74 E C 1.850 178.500 176.600 0.083 0.000 0.982 74 E CA 1.279 57.728 56.400 0.081 0.000 0.809 74 E CB -0.008 29.721 29.700 0.049 0.000 0.756 74 E HN 0.696 nan 8.360 nan 0.000 0.459 75 K N -0.155 120.292 120.400 0.079 0.000 2.128 75 K HA 0.035 4.372 4.320 0.030 0.000 0.202 75 K C 0.256 176.893 176.600 0.061 0.000 1.050 75 K CA 0.457 56.778 56.287 0.057 0.000 0.966 75 K CB 0.050 32.573 32.500 0.039 0.000 0.759 75 K HN -0.114 nan 8.250 nan 0.000 0.454 76 D N 2.754 123.209 120.400 0.092 0.000 2.390 76 D HA 0.074 4.732 4.640 0.030 0.000 0.249 76 D C -0.651 175.678 176.300 0.048 0.000 1.144 76 D CA 0.386 54.400 54.000 0.023 0.000 0.880 76 D CB 1.056 41.889 40.800 0.054 0.000 1.182 76 D HN 0.231 nan 8.370 nan 0.000 0.451 77 E N 1.589 121.728 120.200 -0.102 0.000 2.166 77 E HA 0.335 4.703 4.350 0.030 0.000 0.275 77 E C -0.782 175.714 176.600 -0.173 0.000 0.941 77 E CA -0.627 55.776 56.400 0.005 0.000 0.784 77 E CB 1.342 31.049 29.700 0.011 0.000 1.115 77 E HN 0.347 nan 8.360 nan 0.000 0.399 78 Y N 0.657 121.120 120.300 0.271 0.000 2.509 78 Y HA 0.708 5.274 4.550 0.028 0.000 0.341 78 Y C 0.144 176.147 175.900 0.171 0.000 1.038 78 Y CA -0.690 57.517 58.100 0.178 0.000 1.089 78 Y CB 2.226 40.745 38.460 0.099 0.000 1.241 78 Y HN 0.610 nan 8.280 nan 0.000 0.468 79 A N 0.443 123.398 122.820 0.224 0.000 2.599 79 A HA 0.675 5.013 4.320 0.030 0.000 0.290 79 A C -1.941 175.686 177.584 0.072 0.000 1.101 79 A CA -0.736 51.389 52.037 0.147 0.000 0.674 79 A CB 1.125 20.181 19.000 0.094 0.000 1.277 79 A HN 0.821 nan 8.150 nan 0.000 0.419 80 c N 0.617 119.245 118.600 0.048 0.000 2.369 80 c HA 0.833 5.421 4.570 0.030 0.000 0.322 80 c C -0.087 173.987 174.090 -0.027 0.000 1.258 80 c CA -0.454 55.870 56.329 -0.009 0.000 1.487 80 c CB 0.424 42.932 42.510 -0.003 0.000 2.165 80 c HN 0.898 nan 8.230 nan 0.000 0.483 81 R N 4.659 125.120 120.500 -0.065 0.000 2.387 81 R HA 0.779 5.136 4.340 0.030 0.000 0.314 81 R C -1.639 174.590 176.300 -0.119 0.000 0.958 81 R CA -0.313 55.745 56.100 -0.070 0.000 0.846 81 R CB 1.309 31.574 30.300 -0.058 0.000 1.147 81 R HN 0.657 nan 8.270 nan 0.000 0.447 82 V N 4.455 124.305 119.914 -0.107 0.000 2.588 82 V HA 0.401 4.538 4.120 0.030 0.000 0.304 82 V C -0.653 175.380 176.094 -0.101 0.000 1.042 82 V CA -0.969 61.245 62.300 -0.145 0.000 0.877 82 V CB 1.835 33.568 31.823 -0.151 0.000 0.996 82 V HN 0.739 nan 8.190 nan 0.000 0.425 83 N N 2.340 120.976 118.700 -0.106 0.000 2.272 83 N HA 0.552 5.310 4.740 0.030 0.000 0.305 83 N C -1.327 174.173 175.510 -0.016 0.000 1.103 83 N CA -0.415 52.602 53.050 -0.055 0.000 0.791 83 N CB 1.919 40.371 38.487 -0.057 0.000 1.356 83 N HN 0.927 nan 8.380 nan 0.000 0.486 84 H N 1.174 120.179 119.070 -0.108 0.000 3.017 84 H HA 0.184 4.749 4.556 0.015 0.000 0.346 84 H C 0.023 175.325 175.328 -0.044 0.000 1.286 84 H CA -0.508 55.480 56.048 -0.099 0.000 1.120 84 H CB 1.778 31.470 29.762 -0.115 0.000 1.860 84 H HN 0.255 nan 8.280 nan 0.000 0.542 85 V N 2.540 122.121 119.914 -0.555 0.000 2.594 85 V HA -0.207 3.931 4.120 0.030 0.000 0.253 85 V C 2.090 178.122 176.094 -0.104 0.000 1.069 85 V CA 2.954 65.080 62.300 -0.290 0.000 1.082 85 V CB -0.645 30.994 31.823 -0.306 0.000 0.680 85 V HN 0.903 nan 8.190 nan 0.000 0.469 86 T N -2.029 112.544 114.554 0.031 0.000 3.085 86 T HA 0.137 4.505 4.350 0.030 0.000 0.263 86 T C 0.574 175.335 174.700 0.102 0.000 1.127 86 T CA 0.302 62.491 62.100 0.148 0.000 1.103 86 T CB -0.371 68.680 68.868 0.306 0.000 0.921 86 T HN 0.369 nan 8.240 nan 0.000 0.510 87 L N 1.538 122.809 121.223 0.080 0.000 2.296 87 L HA 0.417 4.774 4.340 0.030 0.000 0.286 87 L C 1.210 178.090 176.870 0.017 0.000 1.023 87 L CA -0.761 54.107 54.840 0.047 0.000 0.812 87 L CB 1.832 43.917 42.059 0.043 0.000 1.223 87 L HN 0.026 nan 8.230 nan 0.000 0.421 88 S N 1.322 117.030 115.700 0.013 0.000 2.356 88 S HA -0.085 4.403 4.470 0.030 0.000 0.223 88 S C 0.444 175.043 174.600 -0.003 0.000 1.032 88 S CA 1.132 59.334 58.200 0.004 0.000 1.005 88 S CB -0.045 63.158 63.200 0.006 0.000 0.867 88 S HN 0.639 nan 8.310 nan 0.000 0.449 89 Q N 0.039 119.839 119.800 -0.001 0.000 2.451 89 Q HA 0.444 4.802 4.340 0.030 0.000 0.281 89 Q C -3.021 172.973 176.000 -0.009 0.000 1.099 89 Q CA -2.534 53.265 55.803 -0.007 0.000 0.806 89 Q CB 1.194 29.928 28.738 -0.006 0.000 1.419 89 Q HN -0.001 nan 8.270 nan 0.000 0.427 90 P HA -0.061 nan 4.420 nan 0.000 0.264 90 P C -1.125 176.164 177.300 -0.019 0.000 1.183 90 P CA 0.218 63.302 63.100 -0.025 0.000 0.763 90 P CB 0.433 32.113 31.700 -0.033 0.000 0.807 91 K N 3.733 124.120 120.400 -0.022 0.000 2.211 91 K HA 0.396 4.734 4.320 0.030 0.000 0.275 91 K C -0.577 176.015 176.600 -0.014 0.000 1.024 91 K CA -0.480 55.800 56.287 -0.012 0.000 0.887 91 K CB 0.317 32.812 32.500 -0.009 0.000 1.084 91 K HN 0.409 nan 8.250 nan 0.000 0.463 92 I N 4.692 125.261 120.570 -0.001 0.000 2.354 92 I HA 0.225 4.413 4.170 0.030 0.000 0.292 92 I C -0.695 175.437 176.117 0.026 0.000 0.989 92 I CA -1.120 60.184 61.300 0.007 0.000 1.188 92 I CB 1.847 39.852 38.000 0.008 0.000 1.342 92 I HN 0.260 nan 8.210 nan 0.000 0.457 93 V N 6.384 126.322 119.914 0.041 0.000 2.409 93 V HA 0.314 4.452 4.120 0.030 0.000 0.291 93 V C -0.064 176.093 176.094 0.104 0.000 1.020 93 V CA -0.907 61.434 62.300 0.069 0.000 0.848 93 V CB 1.570 33.440 31.823 0.079 0.000 0.990 93 V HN 0.573 nan 8.190 nan 0.000 0.430 94 K N 3.225 123.691 120.400 0.109 0.000 2.218 94 K HA 0.249 4.587 4.320 0.030 0.000 0.276 94 K C -0.573 176.164 176.600 0.227 0.000 1.022 94 K CA -0.276 56.101 56.287 0.150 0.000 0.946 94 K CB 0.479 33.040 32.500 0.102 0.000 1.000 94 K HN 0.663 nan 8.250 nan 0.000 0.468 95 W N 3.923 125.282 121.300 0.099 0.000 2.368 95 W HA 0.107 4.783 4.660 0.026 0.000 0.316 95 W C -0.526 176.066 176.519 0.121 0.000 1.375 95 W CA -0.161 57.254 57.345 0.116 0.000 1.261 95 W CB 0.349 29.889 29.460 0.133 0.000 1.298 95 W HN 0.420 nan 8.180 nan 0.000 0.539 96 D N 6.014 126.233 120.400 -0.301 0.000 2.425 96 D HA 0.143 4.801 4.640 0.030 0.000 0.240 96 D C 1.327 177.257 176.300 -0.615 0.000 1.080 96 D CA -0.553 53.188 54.000 -0.431 0.000 0.836 96 D CB 1.141 41.856 40.800 -0.141 0.000 1.125 96 D HN 0.674 nan 8.370 nan 0.000 0.525 97 R N 2.229 122.209 120.500 -0.868 0.000 2.285 97 R HA -0.023 4.335 4.340 0.030 0.000 0.213 97 R C -0.261 175.969 176.300 -0.116 0.000 1.068 97 R CA 0.782 56.575 56.100 -0.511 0.000 1.004 97 R CB 0.131 30.140 30.300 -0.484 0.000 0.873 97 R HN 0.133 nan 8.270 nan 0.000 0.467 98 D N 0.222 120.549 120.400 -0.123 0.000 2.342 98 D HA 0.202 4.860 4.640 0.030 0.000 0.221 98 D C 0.390 176.687 176.300 -0.004 0.000 1.101 98 D CA 0.467 54.444 54.000 -0.038 0.000 0.837 98 D CB 0.349 41.120 40.800 -0.047 0.000 0.938 98 D HN 0.296 nan 8.370 nan 0.000 0.508 99 M N 0.000 119.611 119.600 0.019 0.000 2.572 99 M HA 0.000 4.498 4.480 0.030 0.000 0.227 99 M CA 0.000 55.328 55.300 0.046 0.000 0.988 99 M CB 0.000 32.623 32.600 0.039 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411