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 1v99_1_E DATA FIRST_RESID 1 DATA SEQUENCE MIIVYTTFPD WESAEKVVKT LLKERLIAXA NLREHRAFYW WEGKIEEDKE DATA SEQUENCE VGAILKTRED LWEELKERIK ELHPYDVPAI IRIDVDDVNE DYLKWLIEET DATA SEQUENCE KK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.666 32.600 0.110 0.000 1.302 2 I N -1.102 119.499 120.570 0.051 0.000 3.095 2 I HA 0.782 5.048 4.170 0.159 0.000 0.310 2 I C -1.641 174.507 176.117 0.053 0.000 1.196 2 I CA -1.149 60.160 61.300 0.015 0.000 0.985 2 I CB 2.461 40.438 38.000 -0.039 0.000 1.250 2 I HN 0.636 nan 8.210 nan 0.000 0.446 3 I N 3.551 124.137 120.570 0.026 0.000 2.474 3 I HA 0.524 4.789 4.170 0.159 0.000 0.294 3 I C -0.472 175.687 176.117 0.070 0.000 1.005 3 I CA -0.851 60.490 61.300 0.069 0.000 1.113 3 I CB 1.994 40.025 38.000 0.051 0.000 1.289 3 I HN 0.369 nan 8.210 nan 0.000 0.436 4 V N 7.124 127.126 119.914 0.147 0.000 2.487 4 V HA 0.352 4.567 4.120 0.159 0.000 0.298 4 V C -0.931 175.311 176.094 0.248 0.000 1.028 4 V CA -0.785 61.633 62.300 0.197 0.000 0.860 4 V CB 2.103 34.097 31.823 0.285 0.000 0.991 4 V HN 0.592 nan 8.190 nan 0.000 0.427 5 Y N 3.533 123.882 120.300 0.083 0.000 2.352 5 Y HA 0.714 5.350 4.550 0.145 0.000 0.339 5 Y C 0.099 176.032 175.900 0.056 0.000 0.992 5 Y CA 0.039 58.181 58.100 0.069 0.000 1.100 5 Y CB 1.995 40.480 38.460 0.041 0.000 1.192 5 Y HN 0.688 nan 8.280 nan 0.000 0.458 6 T N 3.090 117.368 114.554 -0.461 0.000 2.816 6 T HA 0.616 5.061 4.350 0.159 0.000 0.299 6 T C -1.141 173.158 174.700 -0.669 0.000 1.230 6 T CA -0.290 61.522 62.100 -0.479 0.000 1.007 6 T CB 1.470 70.161 68.868 -0.295 0.000 1.289 6 T HN 0.783 nan 8.240 nan 0.000 0.508 7 T N 0.206 114.440 114.554 -0.533 0.000 2.906 7 T HA 0.827 5.272 4.350 0.159 0.000 0.295 7 T C -1.373 173.023 174.700 -0.506 0.000 1.061 7 T CA -0.619 61.260 62.100 -0.369 0.000 1.000 7 T CB 1.203 70.030 68.868 -0.068 0.000 1.103 7 T HN 0.390 nan 8.240 nan 0.000 0.486 8 F N 1.229 121.063 119.950 -0.193 0.000 2.593 8 F HA 0.557 5.172 4.527 0.148 0.000 0.320 8 F C -1.641 173.961 175.800 -0.330 0.000 1.060 8 F CA -2.511 55.246 58.000 -0.405 0.000 0.940 8 F CB 2.392 41.111 39.000 -0.468 0.000 1.268 8 F HN 0.349 nan 8.300 nan 0.000 0.475 9 P HA 0.010 nan 4.420 nan 0.000 0.231 9 P C -0.904 176.357 177.300 -0.065 0.000 1.168 9 P CA 1.126 64.211 63.100 -0.026 0.000 0.779 9 P CB 0.220 31.925 31.700 0.009 0.000 0.844 10 D N -4.049 116.274 120.400 -0.128 0.000 2.692 10 D HA 0.091 4.827 4.640 0.159 0.000 0.290 10 D C -0.069 176.099 176.300 -0.219 0.000 1.281 10 D CA -0.786 53.138 54.000 -0.127 0.000 0.804 10 D CB -0.486 40.298 40.800 -0.026 0.000 1.331 10 D HN -0.248 nan 8.370 nan 0.000 0.432 11 W N -0.007 121.233 121.300 -0.099 0.000 2.436 11 W HA 0.096 4.789 4.660 0.056 0.000 0.284 11 W C 2.172 178.587 176.519 -0.173 0.000 1.225 11 W CA 0.969 58.235 57.345 -0.132 0.000 1.271 11 W CB 0.031 29.438 29.460 -0.089 0.000 1.114 11 W HN 0.658 nan 8.180 nan 0.000 0.559 12 E N 0.595 120.829 120.200 0.058 0.000 2.038 12 E HA -0.252 4.193 4.350 0.159 0.000 0.195 12 E C 2.301 178.818 176.600 -0.138 0.000 1.000 12 E CA 2.319 58.704 56.400 -0.024 0.000 0.803 12 E CB -0.244 29.444 29.700 -0.020 0.000 0.750 12 E HN 0.210 nan 8.360 nan 0.000 0.448 13 S N 0.473 116.048 115.700 -0.208 0.000 2.371 13 S HA -0.039 4.527 4.470 0.159 0.000 0.224 13 S C 2.239 176.426 174.600 -0.689 0.000 1.029 13 S CA 0.867 58.869 58.200 -0.329 0.000 0.978 13 S CB -0.335 62.708 63.200 -0.262 0.000 0.833 13 S HN 0.398 nan 8.310 nan 0.000 0.466 14 A N 2.245 124.532 122.820 -0.888 0.000 1.873 14 A HA -0.166 4.250 4.320 0.159 0.000 0.218 14 A C 2.227 179.342 177.584 -0.782 0.000 1.193 14 A CA 1.768 52.941 52.037 -1.440 0.000 0.629 14 A CB -0.909 17.552 19.000 -0.897 0.000 0.826 14 A HN 0.663 nan 8.150 nan 0.000 0.447 15 E N -0.866 119.128 120.200 -0.343 0.000 2.106 15 E HA -0.204 4.241 4.350 0.159 0.000 0.192 15 E C 2.111 178.606 176.600 -0.175 0.000 0.984 15 E CA 1.328 57.635 56.400 -0.155 0.000 0.806 15 E CB -0.099 29.598 29.700 -0.006 0.000 0.750 15 E HN 0.525 nan 8.360 nan 0.000 0.458 16 K N 1.129 121.406 120.400 -0.205 0.000 2.026 16 K HA -0.137 4.278 4.320 0.159 0.000 0.208 16 K C 1.926 178.427 176.600 -0.166 0.000 1.048 16 K CA 1.244 57.437 56.287 -0.156 0.000 0.929 16 K CB -0.522 31.890 32.500 -0.147 0.000 0.713 16 K HN -0.059 nan 8.250 nan 0.000 0.439 17 V N 0.980 120.736 119.914 -0.264 0.000 2.307 17 V HA -0.229 3.986 4.120 0.159 0.000 0.245 17 V C 2.371 178.401 176.094 -0.107 0.000 1.045 17 V CA 1.766 63.958 62.300 -0.179 0.000 1.024 17 V CB -0.563 31.147 31.823 -0.188 0.000 0.651 17 V HN 0.407 nan 8.190 nan 0.000 0.449 18 V N -1.409 118.409 119.914 -0.160 0.000 2.427 18 V HA -0.218 3.997 4.120 0.159 0.000 0.248 18 V C 2.224 178.303 176.094 -0.026 0.000 1.051 18 V CA 1.935 64.206 62.300 -0.050 0.000 1.048 18 V CB -0.960 30.836 31.823 -0.045 0.000 0.666 18 V HN 0.474 nan 8.190 nan 0.000 0.456 19 K N 0.352 120.723 120.400 -0.047 0.000 2.148 19 K HA -0.064 4.351 4.320 0.159 0.000 0.204 19 K C 2.275 178.863 176.600 -0.021 0.000 1.050 19 K CA 1.750 58.023 56.287 -0.024 0.000 0.942 19 K CB -0.411 32.071 32.500 -0.029 0.000 0.724 19 K HN 0.570 nan 8.250 nan 0.000 0.446 20 T N 1.824 116.359 114.554 -0.031 0.000 2.812 20 T HA -0.039 4.406 4.350 0.159 0.000 0.264 20 T C 1.811 176.504 174.700 -0.011 0.000 1.042 20 T CA 0.865 62.951 62.100 -0.023 0.000 1.140 20 T CB -0.089 68.762 68.868 -0.028 0.000 0.870 20 T HN 0.100 nan 8.240 nan 0.000 0.445 21 L N 0.363 121.585 121.223 -0.001 0.000 2.083 21 L HA -0.033 4.403 4.340 0.159 0.000 0.209 21 L C 2.402 179.275 176.870 0.006 0.000 1.083 21 L CA 1.024 55.871 54.840 0.011 0.000 0.752 21 L CB -0.556 41.524 42.059 0.035 0.000 0.899 21 L HN 0.246 nan 8.230 nan 0.000 0.433 22 L N -0.439 120.788 121.223 0.007 0.000 2.072 22 L HA -0.183 4.253 4.340 0.159 0.000 0.205 22 L C 2.598 179.462 176.870 -0.010 0.000 1.079 22 L CA 1.305 56.147 54.840 0.003 0.000 0.752 22 L CB -0.353 41.717 42.059 0.018 0.000 0.906 22 L HN 0.152 nan 8.230 nan 0.000 0.436 23 K N 0.039 120.433 120.400 -0.009 0.000 2.147 23 K HA -0.173 4.242 4.320 0.159 0.000 0.205 23 K C 1.567 178.157 176.600 -0.017 0.000 1.049 23 K CA 1.253 57.532 56.287 -0.012 0.000 0.936 23 K CB -0.054 32.439 32.500 -0.012 0.000 0.722 23 K HN 0.384 nan 8.250 nan 0.000 0.446 24 E N 0.418 120.608 120.200 -0.017 0.000 2.489 24 E HA 0.060 4.506 4.350 0.159 0.000 0.193 24 E C -0.435 176.150 176.600 -0.025 0.000 1.057 24 E CA -0.162 56.227 56.400 -0.019 0.000 0.866 24 E CB 0.198 29.889 29.700 -0.015 0.000 0.916 24 E HN 0.135 nan 8.360 nan 0.000 0.500 25 R N 0.103 120.585 120.500 -0.031 0.000 3.516 25 R HA -0.210 4.225 4.340 0.159 0.000 0.271 25 R C 0.680 176.955 176.300 -0.041 0.000 1.098 25 R CA 0.134 56.205 56.100 -0.048 0.000 0.732 25 R CB -1.990 28.273 30.300 -0.061 0.000 1.152 25 R HN 0.292 nan 8.270 nan 0.000 0.455 26 L N 0.177 121.387 121.223 -0.020 0.000 2.446 26 L HA 0.208 4.643 4.340 0.159 0.000 0.219 26 L C 1.272 178.147 176.870 0.009 0.000 1.116 26 L CA 0.693 55.530 54.840 -0.004 0.000 0.844 26 L CB 0.129 42.191 42.059 0.005 0.000 0.970 26 L HN 0.314 nan 8.230 nan 0.000 0.457 27 I N -4.954 115.615 120.570 -0.001 0.000 2.994 27 I HA 0.780 5.045 4.170 0.159 0.000 0.306 27 I C -0.612 175.479 176.117 -0.042 0.000 1.195 27 I CA -1.027 60.279 61.300 0.010 0.000 1.001 27 I CB 1.873 39.910 38.000 0.062 0.000 1.244 27 I HN -0.257 nan 8.210 nan 0.000 0.437 31 N N 0.840 119.639 118.700 0.165 0.000 2.442 31 N HA 0.590 5.426 4.740 0.159 0.000 0.274 31 N C -1.583 174.029 175.510 0.169 0.000 1.002 31 N CA -0.550 52.597 53.050 0.161 0.000 0.910 31 N CB 1.684 40.261 38.487 0.149 0.000 1.244 31 N HN 0.396 nan 8.380 nan 0.000 0.492 32 L N 3.045 124.376 121.223 0.179 0.000 2.329 32 L HA 0.594 5.030 4.340 0.159 0.000 0.279 32 L C -0.078 176.923 176.870 0.218 0.000 1.014 32 L CA -0.581 54.342 54.840 0.138 0.000 0.814 32 L CB 1.064 43.171 42.059 0.080 0.000 1.257 32 L HN 0.577 nan 8.230 nan 0.000 0.424 33 R N 1.806 122.377 120.500 0.118 0.000 2.643 33 R HA 0.486 4.921 4.340 0.159 0.000 0.269 33 R C -1.032 175.314 176.300 0.077 0.000 1.037 33 R CA -0.676 55.551 56.100 0.212 0.000 0.894 33 R CB 1.071 31.501 30.300 0.217 0.000 1.238 33 R HN 0.605 nan 8.270 nan 0.000 0.459 34 E N 1.439 121.734 120.200 0.158 0.000 2.392 34 E HA 0.242 4.687 4.350 0.159 0.000 0.259 34 E C -0.485 176.177 176.600 0.103 0.000 1.108 34 E CA 0.063 56.481 56.400 0.030 0.000 0.916 34 E CB 0.492 30.292 29.700 0.166 0.000 0.989 34 E HN 0.755 nan 8.360 nan 0.000 0.432 35 H N -1.270 117.853 119.070 0.089 0.000 3.003 35 H HA 0.416 5.060 4.556 0.148 0.000 0.327 35 H C -1.270 174.117 175.328 0.098 0.000 1.353 35 H CA -1.126 54.989 56.048 0.111 0.000 1.142 35 H CB 0.754 30.598 29.762 0.137 0.000 1.864 35 H HN 0.177 nan 8.280 nan 0.000 0.529 36 R N 1.049 121.797 120.500 0.412 0.000 2.255 36 R HA 0.728 5.163 4.340 0.159 0.000 0.326 36 R C -0.667 175.842 176.300 0.348 0.000 0.986 36 R CA -0.472 55.783 56.100 0.259 0.000 0.847 36 R CB 1.574 31.976 30.300 0.169 0.000 1.111 36 R HN 0.798 nan 8.270 nan 0.000 0.452 37 A N 3.809 126.777 122.820 0.246 0.000 2.310 37 A HA 0.705 5.120 4.320 0.159 0.000 0.299 37 A C -0.911 176.725 177.584 0.086 0.000 1.147 37 A CA -0.341 51.873 52.037 0.295 0.000 0.818 37 A CB 0.442 19.647 19.000 0.342 0.000 1.096 37 A HN 0.551 nan 8.150 nan 0.000 0.495 38 F N 1.748 121.813 119.950 0.191 0.000 2.518 38 F HA 0.630 5.245 4.527 0.147 0.000 0.323 38 F C -0.333 175.551 175.800 0.141 0.000 1.129 38 F CA -0.214 57.815 58.000 0.048 0.000 0.920 38 F CB 1.772 40.743 39.000 -0.048 0.000 1.160 38 F HN 0.662 nan 8.300 nan 0.000 0.440 39 Y N -0.738 119.569 120.300 0.011 0.000 2.713 39 Y HA 0.578 5.219 4.550 0.152 0.000 0.335 39 Y C -1.760 174.133 175.900 -0.013 0.000 1.222 39 Y CA -2.715 55.381 58.100 -0.007 0.000 1.061 39 Y CB 0.451 38.942 38.460 0.051 0.000 1.314 39 Y HN 0.468 nan 8.280 nan 0.000 0.453 40 W N 2.131 123.557 121.300 0.211 0.000 2.238 40 W HA 0.416 5.175 4.660 0.165 0.000 0.321 40 W C -0.604 176.101 176.519 0.310 0.000 1.293 40 W CA 0.020 57.460 57.345 0.158 0.000 1.204 40 W CB 0.908 30.454 29.460 0.142 0.000 1.167 40 W HN 0.622 nan 8.180 nan 0.000 0.553 41 W N 4.762 126.199 121.300 0.228 0.000 3.423 41 W HA 0.174 4.933 4.660 0.164 0.000 0.330 41 W C -0.620 175.968 176.519 0.115 0.000 1.102 41 W CA -0.837 56.593 57.345 0.142 0.000 1.261 41 W CB 1.146 30.632 29.460 0.043 0.000 1.283 41 W HN 0.643 nan 8.180 nan 0.000 0.447 42 E N 3.358 123.209 120.200 -0.582 0.000 2.252 42 E HA -0.210 4.236 4.350 0.159 0.000 0.218 42 E C 0.927 177.430 176.600 -0.162 0.000 1.253 42 E CA 1.209 57.307 56.400 -0.504 0.000 0.705 42 E CB -1.345 27.959 29.700 -0.659 0.000 1.172 42 E HN 1.017 nan 8.360 nan 0.000 0.369 43 G N 0.396 109.167 108.800 -0.048 0.000 2.162 43 G HA2 -0.374 3.681 3.960 0.159 0.000 0.260 43 G HA3 -0.374 3.681 3.960 0.159 0.000 0.260 43 G C 0.120 175.146 174.900 0.209 0.000 0.976 43 G CA 1.031 46.151 45.100 0.033 0.000 0.655 43 G HN 0.580 nan 8.290 nan 0.000 0.533 44 K N -1.137 119.457 120.400 0.322 0.000 2.555 44 K HA 0.734 5.149 4.320 0.159 0.000 0.279 44 K C -0.569 176.135 176.600 0.174 0.000 0.986 44 K CA -1.444 55.032 56.287 0.315 0.000 0.880 44 K CB 1.360 33.936 32.500 0.127 0.000 1.474 44 K HN 0.071 nan 8.250 nan 0.000 0.433 45 I N 2.243 122.706 120.570 -0.179 0.000 2.379 45 I HA 0.092 4.357 4.170 0.159 0.000 0.290 45 I C 0.105 176.058 176.117 -0.274 0.000 1.063 45 I CA -0.249 60.787 61.300 -0.440 0.000 1.351 45 I CB 0.688 38.358 38.000 -0.550 0.000 1.410 45 I HN 0.416 nan 8.210 nan 0.000 0.505 46 E N 6.330 126.293 120.200 -0.396 0.000 2.266 46 E HA 0.221 4.666 4.350 0.159 0.000 0.277 46 E C -0.601 175.644 176.600 -0.593 0.000 1.018 46 E CA -0.346 55.766 56.400 -0.481 0.000 0.840 46 E CB 1.858 31.141 29.700 -0.695 0.000 1.082 46 E HN 0.501 nan 8.360 nan 0.000 0.395 47 E N 2.481 122.399 120.200 -0.471 0.000 2.155 47 E HA 0.224 4.669 4.350 0.159 0.000 0.264 47 E C -1.483 174.907 176.600 -0.349 0.000 0.886 47 E CA -0.543 55.477 56.400 -0.633 0.000 0.752 47 E CB 0.916 30.234 29.700 -0.636 0.000 1.133 47 E HN 0.176 nan 8.360 nan 0.000 0.414 48 D N 3.722 123.991 120.400 -0.219 0.000 2.863 48 D HA 0.188 4.923 4.640 0.159 0.000 0.245 48 D C -1.315 174.987 176.300 0.004 0.000 1.211 48 D CA -0.701 53.278 54.000 -0.034 0.000 0.888 48 D CB 1.293 42.179 40.800 0.143 0.000 1.483 48 D HN 0.326 nan 8.370 nan 0.000 0.533 49 K N 2.578 122.971 120.400 -0.013 0.000 2.322 49 K HA 0.347 4.762 4.320 0.159 0.000 0.283 49 K C -0.346 176.218 176.600 -0.060 0.000 1.042 49 K CA -0.004 56.273 56.287 -0.017 0.000 0.958 49 K CB 0.672 33.169 32.500 -0.004 0.000 0.984 49 K HN 0.418 nan 8.250 nan 0.000 0.473 50 E N 1.848 121.925 120.200 -0.206 0.000 2.431 50 E HA 0.365 4.810 4.350 0.159 0.000 0.268 50 E C -1.405 174.879 176.600 -0.525 0.000 0.953 50 E CA -1.254 54.956 56.400 -0.316 0.000 0.810 50 E CB 2.173 31.698 29.700 -0.291 0.000 1.369 50 E HN 0.246 nan 8.360 nan 0.000 0.440 51 V N 1.352 120.980 119.914 -0.478 0.000 2.350 51 V HA 0.440 4.655 4.120 0.159 0.000 0.285 51 V C 0.192 176.100 176.094 -0.310 0.000 1.014 51 V CA -0.611 61.340 62.300 -0.582 0.000 0.831 51 V CB 1.159 32.413 31.823 -0.948 0.000 1.000 51 V HN 0.722 nan 8.190 nan 0.000 0.433 52 G N 3.456 112.142 108.800 -0.190 0.000 2.420 52 G HA2 0.653 4.708 3.960 0.159 0.000 0.284 52 G HA3 0.653 4.708 3.960 0.159 0.000 0.284 52 G C -0.352 174.590 174.900 0.070 0.000 1.177 52 G CA -0.040 45.090 45.100 0.050 0.000 0.841 52 G HN 1.105 nan 8.290 nan 0.000 0.527 53 A N 1.715 124.556 122.820 0.035 0.000 2.359 53 A HA 0.674 5.089 4.320 0.159 0.000 0.303 53 A C -0.503 177.215 177.584 0.223 0.000 1.066 53 A CA -0.572 51.558 52.037 0.154 0.000 0.730 53 A CB 0.995 20.152 19.000 0.263 0.000 1.211 53 A HN 0.629 nan 8.150 nan 0.000 0.439 54 I N 3.663 124.395 120.570 0.269 0.000 2.312 54 I HA 0.323 4.589 4.170 0.159 0.000 0.290 54 I C -0.661 175.583 176.117 0.212 0.000 1.008 54 I CA -0.238 61.230 61.300 0.279 0.000 1.226 54 I CB 1.142 39.279 38.000 0.229 0.000 1.371 54 I HN 0.503 nan 8.210 nan 0.000 0.468 55 L N 6.846 128.191 121.223 0.204 0.000 2.325 55 L HA 0.576 5.011 4.340 0.159 0.000 0.278 55 L C -0.447 176.529 176.870 0.178 0.000 1.023 55 L CA -0.910 54.041 54.840 0.183 0.000 0.811 55 L CB 1.452 43.618 42.059 0.178 0.000 1.249 55 L HN 0.497 nan 8.230 nan 0.000 0.431 56 K N 1.319 121.827 120.400 0.180 0.000 2.345 56 K HA 0.738 5.153 4.320 0.159 0.000 0.255 56 K C -0.639 176.046 176.600 0.141 0.000 0.934 56 K CA -0.531 55.869 56.287 0.187 0.000 0.801 56 K CB 2.525 35.191 32.500 0.277 0.000 1.137 56 K HN 0.599 nan 8.250 nan 0.000 0.424 57 T N 0.443 115.070 114.554 0.121 0.000 2.653 57 T HA 0.325 4.770 4.350 0.159 0.000 0.306 57 T C -1.281 173.462 174.700 0.073 0.000 1.426 57 T CA -0.847 61.298 62.100 0.075 0.000 1.008 57 T CB 0.992 69.911 68.868 0.084 0.000 1.692 57 T HN 0.525 nan 8.240 nan 0.000 0.483 58 R N 1.151 121.682 120.500 0.051 0.000 2.531 58 R HA 0.352 4.787 4.340 0.159 0.000 0.273 58 R C 1.243 177.592 176.300 0.080 0.000 1.070 58 R CA -0.372 55.758 56.100 0.051 0.000 1.112 58 R CB 0.502 30.817 30.300 0.025 0.000 1.049 58 R HN 0.716 nan 8.270 nan 0.000 0.508 59 E N 1.401 121.641 120.200 0.066 0.000 2.110 59 E HA -0.214 4.231 4.350 0.159 0.000 0.193 59 E C 1.068 177.739 176.600 0.119 0.000 0.988 59 E CA 1.489 57.933 56.400 0.074 0.000 0.804 59 E CB 0.006 29.728 29.700 0.036 0.000 0.745 59 E HN 0.657 nan 8.360 nan 0.000 0.458 60 D N 0.874 121.327 120.400 0.088 0.000 2.371 60 D HA -0.143 4.592 4.640 0.159 0.000 0.221 60 D C 1.598 177.957 176.300 0.097 0.000 0.986 60 D CA 0.599 54.651 54.000 0.087 0.000 0.899 60 D CB 0.001 40.832 40.800 0.051 0.000 0.902 60 D HN 0.264 nan 8.370 nan 0.000 0.530 61 L N -0.444 120.847 121.223 0.114 0.000 2.607 61 L HA 0.161 4.596 4.340 0.159 0.000 0.228 61 L C 2.127 179.087 176.870 0.151 0.000 1.123 61 L CA -0.509 54.389 54.840 0.096 0.000 0.890 61 L CB -0.173 41.927 42.059 0.067 0.000 1.103 61 L HN 0.162 nan 8.230 nan 0.000 0.468 62 W N 1.851 123.158 121.300 0.011 0.000 2.301 62 W HA -0.264 4.489 4.660 0.156 0.000 0.325 62 W C 1.911 178.438 176.519 0.013 0.000 1.250 62 W CA 1.593 58.947 57.345 0.015 0.000 1.261 62 W CB 0.145 29.615 29.460 0.016 0.000 1.157 62 W HN 0.163 nan 8.180 nan 0.000 0.473 63 E N 0.407 120.454 120.200 -0.255 0.000 2.058 63 E HA -0.285 4.161 4.350 0.159 0.000 0.194 63 E C 1.887 178.303 176.600 -0.306 0.000 0.997 63 E CA 1.940 58.092 56.400 -0.414 0.000 0.801 63 E CB -0.849 28.758 29.700 -0.155 0.000 0.746 63 E HN 0.568 nan 8.360 nan 0.000 0.450 64 E N 0.290 120.398 120.200 -0.154 0.000 2.110 64 E HA -0.175 4.270 4.350 0.159 0.000 0.193 64 E C 2.165 178.689 176.600 -0.126 0.000 0.988 64 E CA 0.621 56.955 56.400 -0.111 0.000 0.804 64 E CB -0.029 29.640 29.700 -0.051 0.000 0.745 64 E HN 0.067 nan 8.360 nan 0.000 0.458 65 L N 1.548 122.698 121.223 -0.122 0.000 2.056 65 L HA -0.129 4.307 4.340 0.159 0.000 0.207 65 L C 2.266 179.025 176.870 -0.185 0.000 1.078 65 L CA 1.923 56.711 54.840 -0.087 0.000 0.749 65 L CB -0.472 41.603 42.059 0.026 0.000 0.901 65 L HN -0.022 nan 8.230 nan 0.000 0.433 66 K N -0.434 119.700 120.400 -0.443 0.000 2.057 66 K HA -0.271 4.144 4.320 0.159 0.000 0.207 66 K C 2.160 178.589 176.600 -0.286 0.000 1.049 66 K CA 1.878 57.847 56.287 -0.530 0.000 0.931 66 K CB -0.189 31.683 32.500 -1.047 0.000 0.714 66 K HN 0.553 nan 8.250 nan 0.000 0.440 67 E N 0.091 120.141 120.200 -0.249 0.000 2.106 67 E HA -0.232 4.213 4.350 0.159 0.000 0.192 67 E C 2.098 178.644 176.600 -0.091 0.000 0.984 67 E CA 0.943 57.254 56.400 -0.149 0.000 0.806 67 E CB 0.024 29.648 29.700 -0.127 0.000 0.750 67 E HN 0.090 nan 8.360 nan 0.000 0.458 68 R N 0.657 121.109 120.500 -0.080 0.000 2.092 68 R HA -0.018 4.418 4.340 0.159 0.000 0.231 68 R C 2.104 178.398 176.300 -0.009 0.000 1.119 68 R CA 1.222 57.299 56.100 -0.038 0.000 0.970 68 R CB -0.424 29.859 30.300 -0.029 0.000 0.864 68 R HN 0.302 nan 8.270 nan 0.000 0.440 69 I N 0.367 120.931 120.570 -0.010 0.000 2.226 69 I HA -0.285 3.980 4.170 0.159 0.000 0.245 69 I C 1.953 178.108 176.117 0.063 0.000 1.100 69 I CA 1.431 62.761 61.300 0.050 0.000 1.374 69 I CB -0.202 37.828 38.000 0.050 0.000 1.057 69 I HN 0.168 nan 8.210 nan 0.000 0.413 70 K N 0.755 121.155 120.400 0.000 0.000 2.063 70 K HA -0.204 4.211 4.320 0.159 0.000 0.208 70 K C 1.903 178.520 176.600 0.029 0.000 1.048 70 K CA 1.515 57.803 56.287 0.002 0.000 0.928 70 K CB -0.185 32.292 32.500 -0.039 0.000 0.713 70 K HN 0.399 nan 8.250 nan 0.000 0.442 71 E N 0.486 120.693 120.200 0.012 0.000 2.204 71 E HA -0.131 4.314 4.350 0.159 0.000 0.194 71 E C 1.801 178.417 176.600 0.027 0.000 0.989 71 E CA 0.810 57.218 56.400 0.012 0.000 0.824 71 E CB 0.058 29.756 29.700 -0.004 0.000 0.756 71 E HN 0.291 nan 8.360 nan 0.000 0.477 72 L N -0.366 120.884 121.223 0.045 0.000 2.470 72 L HA 0.095 4.531 4.340 0.159 0.000 0.219 72 L C 1.252 178.154 176.870 0.055 0.000 1.071 72 L CA -0.168 54.694 54.840 0.037 0.000 0.850 72 L CB 0.062 42.137 42.059 0.026 0.000 1.040 72 L HN 0.152 nan 8.230 nan 0.000 0.475 73 H N 2.954 122.041 119.070 0.028 0.000 2.928 73 H HA 0.020 4.670 4.556 0.156 0.000 0.338 73 H C -1.428 173.893 175.328 -0.013 0.000 1.047 73 H CA -0.904 55.153 56.048 0.015 0.000 1.435 73 H CB 1.486 31.220 29.762 -0.047 0.000 1.428 73 H HN -0.014 nan 8.280 nan 0.000 0.590 74 P HA -0.090 nan 4.420 nan 0.000 0.229 74 P C -0.226 177.198 177.300 0.206 0.000 1.160 74 P CA 0.707 63.841 63.100 0.058 0.000 0.777 74 P CB 0.317 31.969 31.700 -0.080 0.000 0.814 75 Y N 0.903 121.382 120.300 0.298 0.000 2.299 75 Y HA 0.107 4.750 4.550 0.153 0.000 0.326 75 Y C 1.791 177.665 175.900 -0.042 0.000 1.164 75 Y CA -1.366 56.755 58.100 0.035 0.000 1.234 75 Y CB 0.123 38.490 38.460 -0.154 0.000 1.219 75 Y HN -0.166 nan 8.280 nan 0.000 0.497 76 D N 1.283 121.744 120.400 0.103 0.000 2.097 76 D HA -0.090 4.645 4.640 0.159 0.000 0.197 76 D C -0.171 176.115 176.300 -0.023 0.000 0.984 76 D CA 1.284 55.301 54.000 0.029 0.000 0.826 76 D CB 0.338 41.145 40.800 0.012 0.000 0.973 76 D HN 0.204 nan 8.370 nan 0.000 0.460 77 V N 3.558 123.427 119.914 -0.074 0.000 2.266 77 V HA 0.311 4.526 4.120 0.159 0.000 0.266 77 V C -2.074 173.903 176.094 -0.196 0.000 1.036 77 V CA -1.137 61.092 62.300 -0.119 0.000 0.828 77 V CB 0.960 32.722 31.823 -0.102 0.000 1.081 77 V HN 0.142 nan 8.190 nan 0.000 0.449 78 P HA 0.508 nan 4.420 nan 0.000 0.278 78 P C -0.493 176.649 177.300 -0.264 0.000 1.258 78 P CA -0.367 62.495 63.100 -0.397 0.000 0.811 78 P CB 1.731 32.798 31.700 -1.055 0.000 1.063 79 A N 2.122 124.805 122.820 -0.228 0.000 2.320 79 A HA 0.512 4.927 4.320 0.159 0.000 0.287 79 A C 0.173 177.698 177.584 -0.097 0.000 1.181 79 A CA -0.572 51.393 52.037 -0.120 0.000 0.831 79 A CB -0.529 18.420 19.000 -0.086 0.000 1.102 79 A HN 0.477 nan 8.150 nan 0.000 0.513 80 I N 4.528 125.103 120.570 0.007 0.000 2.595 80 I HA 0.255 4.520 4.170 0.159 0.000 0.275 80 I C -0.875 175.400 176.117 0.264 0.000 1.092 80 I CA 0.105 61.473 61.300 0.113 0.000 1.145 80 I CB 0.669 38.719 38.000 0.084 0.000 1.276 80 I HN 0.495 nan 8.210 nan 0.000 0.497 81 I N 4.981 125.678 120.570 0.211 0.000 2.321 81 I HA 0.380 4.645 4.170 0.159 0.000 0.291 81 I C 0.370 176.518 176.117 0.052 0.000 0.998 81 I CA -0.484 60.909 61.300 0.156 0.000 1.227 81 I CB 1.335 39.429 38.000 0.157 0.000 1.368 81 I HN 0.503 nan 8.210 nan 0.000 0.466 82 R N 7.659 128.041 120.500 -0.196 0.000 2.265 82 R HA 0.654 5.089 4.340 0.159 0.000 0.319 82 R C -1.321 174.805 176.300 -0.289 0.000 1.006 82 R CA -0.407 55.403 56.100 -0.483 0.000 0.880 82 R CB 0.899 30.400 30.300 -1.331 0.000 1.077 82 R HN 0.640 nan 8.270 nan 0.000 0.454 83 I N 4.214 124.668 120.570 -0.194 0.000 2.439 83 I HA 0.173 4.439 4.170 0.159 0.000 0.283 83 I C -0.780 175.268 176.117 -0.116 0.000 1.023 83 I CA -1.020 60.202 61.300 -0.130 0.000 1.100 83 I CB 1.963 39.917 38.000 -0.076 0.000 1.238 83 I HN 0.564 nan 8.210 nan 0.000 0.445 84 D N 5.253 125.581 120.400 -0.120 0.000 2.414 84 D HA 0.132 4.867 4.640 0.159 0.000 0.242 84 D C -0.153 176.119 176.300 -0.047 0.000 1.129 84 D CA 0.136 54.084 54.000 -0.086 0.000 0.885 84 D CB 1.620 42.371 40.800 -0.082 0.000 1.198 84 D HN 0.025 nan 8.370 nan 0.000 0.437 85 V N 3.459 123.360 119.914 -0.022 0.000 2.406 85 V HA 0.026 4.241 4.120 0.159 0.000 0.272 85 V C 1.226 177.317 176.094 -0.004 0.000 1.043 85 V CA -0.284 62.013 62.300 -0.005 0.000 0.915 85 V CB 1.426 33.262 31.823 0.022 0.000 0.988 85 V HN 0.486 nan 8.190 nan 0.000 0.466 86 D N 2.551 122.946 120.400 -0.009 0.000 2.183 86 D HA -0.014 4.721 4.640 0.159 0.000 0.203 86 D C 0.295 176.597 176.300 0.002 0.000 0.969 86 D CA 1.328 55.324 54.000 -0.007 0.000 0.842 86 D CB 0.540 41.333 40.800 -0.012 0.000 0.957 86 D HN 0.633 nan 8.370 nan 0.000 0.484 87 D N -1.008 119.395 120.400 0.006 0.000 2.648 87 D HA 0.318 5.053 4.640 0.159 0.000 0.244 87 D C -1.811 174.501 176.300 0.019 0.000 1.244 87 D CA -0.595 53.414 54.000 0.015 0.000 0.772 87 D CB 2.365 43.171 40.800 0.009 0.000 1.379 87 D HN -0.176 nan 8.370 nan 0.000 0.428 88 V N 1.999 121.935 119.914 0.038 0.000 3.120 88 V HA 0.501 4.716 4.120 0.159 0.000 0.303 88 V C -1.327 174.807 176.094 0.066 0.000 1.238 88 V CA -0.857 61.471 62.300 0.047 0.000 1.008 88 V CB 2.106 33.990 31.823 0.103 0.000 1.064 88 V HN 0.744 nan 8.190 nan 0.000 0.434 89 N N 3.945 122.680 118.700 0.058 0.000 2.454 89 N HA 0.036 4.871 4.740 0.159 0.000 0.254 89 N C 0.643 176.227 175.510 0.125 0.000 1.228 89 N CA 0.393 53.487 53.050 0.073 0.000 0.900 89 N CB 0.923 39.442 38.487 0.054 0.000 1.089 89 N HN 0.820 nan 8.380 nan 0.000 0.449 90 E N 0.976 121.232 120.200 0.094 0.000 2.070 90 E HA -0.227 4.218 4.350 0.159 0.000 0.197 90 E C 0.458 177.131 176.600 0.121 0.000 1.004 90 E CA 1.596 58.054 56.400 0.097 0.000 0.805 90 E CB -0.021 29.718 29.700 0.066 0.000 0.744 90 E HN 0.627 nan 8.360 nan 0.000 0.451 91 D N -0.095 120.376 120.400 0.118 0.000 2.144 91 D HA -0.164 4.572 4.640 0.159 0.000 0.199 91 D C 1.692 178.102 176.300 0.182 0.000 0.984 91 D CA 0.883 54.957 54.000 0.123 0.000 0.834 91 D CB -0.337 40.517 40.800 0.089 0.000 0.955 91 D HN 0.231 nan 8.370 nan 0.000 0.465 92 Y N 0.868 121.228 120.300 0.099 0.000 2.200 92 Y HA -0.155 4.490 4.550 0.158 0.000 0.290 92 Y C 2.144 178.207 175.900 0.272 0.000 1.137 92 Y CA 0.893 59.092 58.100 0.164 0.000 1.163 92 Y CB -0.236 38.279 38.460 0.092 0.000 0.988 92 Y HN -0.083 nan 8.280 nan 0.000 0.518 93 L N 1.034 122.432 121.223 0.291 0.000 2.083 93 L HA -0.195 4.240 4.340 0.159 0.000 0.209 93 L C 2.078 178.999 176.870 0.085 0.000 1.083 93 L CA 1.859 56.808 54.840 0.181 0.000 0.752 93 L CB -0.703 41.451 42.059 0.157 0.000 0.899 93 L HN 0.124 nan 8.230 nan 0.000 0.433 94 K N -1.564 118.896 120.400 0.099 0.000 2.057 94 K HA -0.247 4.168 4.320 0.159 0.000 0.207 94 K C 1.948 178.580 176.600 0.053 0.000 1.049 94 K CA 1.912 58.239 56.287 0.066 0.000 0.931 94 K CB -0.581 31.966 32.500 0.078 0.000 0.714 94 K HN 0.530 nan 8.250 nan 0.000 0.440 95 W N 2.087 123.317 121.300 -0.117 0.000 2.355 95 W HA -0.176 4.578 4.660 0.156 0.000 0.309 95 W C 1.794 178.201 176.519 -0.187 0.000 1.206 95 W CA 1.053 58.304 57.345 -0.156 0.000 1.284 95 W CB -0.432 28.899 29.460 -0.216 0.000 1.145 95 W HN 0.006 nan 8.180 nan 0.000 0.502 96 L N 0.673 121.682 121.223 -0.358 0.000 2.042 96 L HA -0.206 4.229 4.340 0.159 0.000 0.210 96 L C 2.382 179.010 176.870 -0.404 0.000 1.076 96 L CA 2.088 56.563 54.840 -0.607 0.000 0.749 96 L CB -0.550 41.366 42.059 -0.239 0.000 0.893 96 L HN 0.104 nan 8.230 nan 0.000 0.432 97 I N -0.282 120.161 120.570 -0.212 0.000 2.315 97 I HA -0.271 3.994 4.170 0.159 0.000 0.248 97 I C 2.365 178.380 176.117 -0.170 0.000 1.117 97 I CA 1.389 62.604 61.300 -0.141 0.000 1.404 97 I CB -0.334 37.628 38.000 -0.063 0.000 1.071 97 I HN 0.346 nan 8.210 nan 0.000 0.419 98 E N 0.516 120.597 120.200 -0.198 0.000 2.106 98 E HA -0.186 4.259 4.350 0.159 0.000 0.192 98 E C 1.762 178.219 176.600 -0.237 0.000 0.984 98 E CA 0.824 57.120 56.400 -0.174 0.000 0.806 98 E CB -0.001 29.622 29.700 -0.127 0.000 0.750 98 E HN 0.402 nan 8.360 nan 0.000 0.458 99 E N 0.595 120.545 120.200 -0.417 0.000 2.481 99 E HA -0.020 4.425 4.350 0.159 0.000 0.195 99 E C 0.661 177.088 176.600 -0.289 0.000 1.047 99 E CA 0.513 56.665 56.400 -0.414 0.000 0.867 99 E CB 0.146 29.410 29.700 -0.727 0.000 0.858 99 E HN 0.264 nan 8.360 nan 0.000 0.513 100 T N -0.372 114.036 114.554 -0.243 0.000 2.929 100 T HA 0.394 4.839 4.350 0.159 0.000 0.284 100 T C 0.224 174.863 174.700 -0.101 0.000 1.014 100 T CA -1.126 60.882 62.100 -0.153 0.000 1.051 100 T CB 1.834 70.624 68.868 -0.130 0.000 1.028 100 T HN -0.030 nan 8.240 nan 0.000 0.485 101 K N 1.699 122.057 120.400 -0.069 0.000 2.448 101 K HA 0.297 4.713 4.320 0.159 0.000 0.278 101 K C -0.372 176.205 176.600 -0.039 0.000 1.009 101 K CA -0.219 56.038 56.287 -0.049 0.000 0.995 101 K CB 0.430 32.908 32.500 -0.036 0.000 0.917 101 K HN 0.614 nan 8.250 nan 0.000 0.481 102 K N 0.000 120.379 120.400 -0.034 0.000 2.780 102 K HA 0.000 4.415 4.320 0.159 0.000 0.191 102 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 102 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543