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 1v9b_1_B 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 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.335 55.300 0.059 0.000 0.988 1 M CB 0.000 32.664 32.600 0.107 0.000 1.302 2 I N -0.940 119.656 120.570 0.042 0.000 3.074 2 I HA 0.798 4.989 4.170 0.035 0.000 0.310 2 I C -1.537 174.604 176.117 0.041 0.000 1.153 2 I CA -1.156 60.146 61.300 0.003 0.000 0.993 2 I CB 2.387 40.350 38.000 -0.061 0.000 1.237 2 I HN 0.645 nan 8.210 nan 0.000 0.443 3 I N 3.819 124.398 120.570 0.014 0.000 2.441 3 I HA 0.507 4.698 4.170 0.035 0.000 0.295 3 I C -0.462 175.687 176.117 0.054 0.000 0.994 3 I CA -0.831 60.504 61.300 0.058 0.000 1.144 3 I CB 1.951 39.976 38.000 0.042 0.000 1.314 3 I HN 0.372 nan 8.210 nan 0.000 0.445 4 V N 7.216 127.210 119.914 0.133 0.000 2.487 4 V HA 0.337 4.478 4.120 0.035 0.000 0.298 4 V C -0.878 175.365 176.094 0.248 0.000 1.028 4 V CA -0.788 61.621 62.300 0.182 0.000 0.860 4 V CB 2.023 34.009 31.823 0.271 0.000 0.991 4 V HN 0.585 nan 8.190 nan 0.000 0.427 5 Y N 3.582 123.930 120.300 0.081 0.000 2.335 5 Y HA 0.698 5.267 4.550 0.032 0.000 0.338 5 Y C 0.117 176.055 175.900 0.063 0.000 0.977 5 Y CA 0.018 58.161 58.100 0.072 0.000 1.114 5 Y CB 1.887 40.373 38.460 0.043 0.000 1.182 5 Y HN 0.678 nan 8.280 nan 0.000 0.463 6 T N 3.408 117.715 114.554 -0.412 0.000 2.864 6 T HA 0.585 4.956 4.350 0.035 0.000 0.299 6 T C -1.062 173.265 174.700 -0.621 0.000 1.166 6 T CA -0.363 61.457 62.100 -0.465 0.000 1.007 6 T CB 1.477 70.182 68.868 -0.271 0.000 1.219 6 T HN 0.770 nan 8.240 nan 0.000 0.506 7 T N 0.387 114.617 114.554 -0.540 0.000 2.907 7 T HA 0.834 5.204 4.350 0.035 0.000 0.292 7 T C -1.340 173.029 174.700 -0.550 0.000 1.043 7 T CA -0.612 61.269 62.100 -0.366 0.000 1.003 7 T CB 1.176 69.984 68.868 -0.100 0.000 1.084 7 T HN 0.380 nan 8.240 nan 0.000 0.483 8 F N 1.340 121.131 119.950 -0.264 0.000 2.588 8 F HA 0.539 5.085 4.527 0.032 0.000 0.314 8 F C -1.640 173.918 175.800 -0.404 0.000 1.069 8 F CA -2.466 55.249 58.000 -0.474 0.000 0.931 8 F CB 2.388 41.096 39.000 -0.486 0.000 1.260 8 F HN 0.348 nan 8.300 nan 0.000 0.465 9 P HA -0.023 nan 4.420 nan 0.000 0.225 9 P C -0.741 176.508 177.300 -0.084 0.000 1.156 9 P CA 1.259 64.324 63.100 -0.057 0.000 0.787 9 P CB 0.242 31.948 31.700 0.010 0.000 0.802 10 D N -3.941 116.380 120.400 -0.132 0.000 2.665 10 D HA 0.113 4.774 4.640 0.035 0.000 0.287 10 D C 0.131 176.312 176.300 -0.199 0.000 1.266 10 D CA -0.849 53.077 54.000 -0.123 0.000 0.830 10 D CB -0.357 40.428 40.800 -0.025 0.000 1.356 10 D HN -0.223 nan 8.370 nan 0.000 0.437 11 W N -0.020 121.217 121.300 -0.104 0.000 2.418 11 W HA 0.058 4.732 4.660 0.023 0.000 0.292 11 W C 2.208 178.624 176.519 -0.172 0.000 1.213 11 W CA 1.078 58.343 57.345 -0.133 0.000 1.283 11 W CB 0.077 29.483 29.460 -0.091 0.000 1.119 11 W HN 0.661 nan 8.180 nan 0.000 0.542 12 E N 0.548 120.798 120.200 0.083 0.000 2.058 12 E HA -0.257 4.114 4.350 0.035 0.000 0.194 12 E C 2.261 178.790 176.600 -0.118 0.000 0.997 12 E CA 2.262 58.657 56.400 -0.010 0.000 0.801 12 E CB -0.255 29.440 29.700 -0.008 0.000 0.746 12 E HN 0.225 nan 8.360 nan 0.000 0.450 13 S N 0.444 116.035 115.700 -0.180 0.000 2.371 13 S HA -0.027 4.464 4.470 0.035 0.000 0.224 13 S C 2.245 176.474 174.600 -0.619 0.000 1.029 13 S CA 0.861 58.890 58.200 -0.285 0.000 0.978 13 S CB -0.299 62.772 63.200 -0.214 0.000 0.833 13 S HN 0.396 nan 8.310 nan 0.000 0.466 14 A N 2.107 124.419 122.820 -0.847 0.000 1.865 14 A HA -0.138 4.203 4.320 0.035 0.000 0.217 14 A C 2.205 179.324 177.584 -0.774 0.000 1.191 14 A CA 1.705 52.859 52.037 -1.472 0.000 0.623 14 A CB -0.898 17.534 19.000 -0.948 0.000 0.826 14 A HN 0.653 nan 8.150 nan 0.000 0.444 15 E N -0.685 119.308 120.200 -0.344 0.000 2.077 15 E HA -0.207 4.164 4.350 0.035 0.000 0.193 15 E C 2.147 178.645 176.600 -0.169 0.000 0.989 15 E CA 1.365 57.672 56.400 -0.156 0.000 0.800 15 E CB -0.125 29.563 29.700 -0.019 0.000 0.746 15 E HN 0.659 nan 8.360 nan 0.000 0.452 16 K N 0.828 121.112 120.400 -0.192 0.000 2.002 16 K HA -0.153 4.188 4.320 0.035 0.000 0.209 16 K C 2.118 178.629 176.600 -0.148 0.000 1.048 16 K CA 1.291 57.492 56.287 -0.142 0.000 0.930 16 K CB -0.030 32.393 32.500 -0.128 0.000 0.714 16 K HN -0.050 nan 8.250 nan 0.000 0.438 17 V N 0.856 120.633 119.914 -0.228 0.000 2.295 17 V HA -0.238 3.902 4.120 0.035 0.000 0.246 17 V C 2.370 178.410 176.094 -0.090 0.000 1.049 17 V CA 1.646 63.860 62.300 -0.143 0.000 1.024 17 V CB -0.247 31.502 31.823 -0.123 0.000 0.648 17 V HN 0.192 nan 8.190 nan 0.000 0.447 18 V N -0.276 119.548 119.914 -0.149 0.000 2.332 18 V HA -0.295 3.845 4.120 0.035 0.000 0.248 18 V C 2.429 178.509 176.094 -0.024 0.000 1.055 18 V CA 2.107 64.374 62.300 -0.054 0.000 1.038 18 V CB -0.700 31.081 31.823 -0.071 0.000 0.651 18 V HN 0.557 nan 8.190 nan 0.000 0.450 19 K N -0.599 119.775 120.400 -0.044 0.000 2.097 19 K HA -0.128 4.213 4.320 0.035 0.000 0.205 19 K C 2.210 178.801 176.600 -0.016 0.000 1.050 19 K CA 1.748 58.023 56.287 -0.021 0.000 0.938 19 K CB -0.365 32.118 32.500 -0.028 0.000 0.718 19 K HN 0.439 nan 8.250 nan 0.000 0.442 20 T N 1.827 116.367 114.554 -0.024 0.000 2.777 20 T HA -0.036 4.335 4.350 0.035 0.000 0.266 20 T C 1.805 176.502 174.700 -0.004 0.000 1.040 20 T CA 0.869 62.960 62.100 -0.015 0.000 1.141 20 T CB -0.114 68.744 68.868 -0.018 0.000 0.868 20 T HN 0.095 nan 8.240 nan 0.000 0.444 21 L N 0.413 121.638 121.223 0.005 0.000 2.083 21 L HA -0.051 4.310 4.340 0.035 0.000 0.209 21 L C 2.397 179.274 176.870 0.011 0.000 1.083 21 L CA 1.084 55.934 54.840 0.017 0.000 0.752 21 L CB -0.562 41.522 42.059 0.042 0.000 0.899 21 L HN 0.254 nan 8.230 nan 0.000 0.433 22 L N -0.530 120.699 121.223 0.010 0.000 2.109 22 L HA -0.161 4.200 4.340 0.035 0.000 0.207 22 L C 2.546 179.413 176.870 -0.005 0.000 1.086 22 L CA 1.202 56.046 54.840 0.007 0.000 0.760 22 L CB -0.288 41.783 42.059 0.020 0.000 0.910 22 L HN 0.171 nan 8.230 nan 0.000 0.437 23 K N -0.094 120.303 120.400 -0.005 0.000 2.217 23 K HA -0.124 4.217 4.320 0.035 0.000 0.202 23 K C 1.535 178.127 176.600 -0.013 0.000 1.051 23 K CA 0.936 57.218 56.287 -0.008 0.000 0.952 23 K CB 0.039 32.534 32.500 -0.008 0.000 0.736 23 K HN 0.352 nan 8.250 nan 0.000 0.453 24 E N 0.508 120.700 120.200 -0.012 0.000 2.489 24 E HA 0.061 4.432 4.350 0.035 0.000 0.193 24 E C -0.383 176.205 176.600 -0.020 0.000 1.057 24 E CA -0.144 56.247 56.400 -0.014 0.000 0.866 24 E CB 0.222 29.916 29.700 -0.011 0.000 0.916 24 E HN 0.126 nan 8.360 nan 0.000 0.500 25 R N -0.009 120.477 120.500 -0.024 0.000 3.516 25 R HA -0.209 4.152 4.340 0.035 0.000 0.271 25 R C 0.729 177.007 176.300 -0.036 0.000 1.098 25 R CA 0.153 56.228 56.100 -0.041 0.000 0.732 25 R CB -2.029 28.239 30.300 -0.053 0.000 1.152 25 R HN 0.282 nan 8.270 nan 0.000 0.455 26 L N 0.276 121.489 121.223 -0.016 0.000 2.492 26 L HA 0.183 4.543 4.340 0.035 0.000 0.223 26 L C 1.261 178.138 176.870 0.012 0.000 1.132 26 L CA 0.736 55.576 54.840 -0.000 0.000 0.850 26 L CB 0.073 42.138 42.059 0.010 0.000 0.966 26 L HN 0.301 nan 8.230 nan 0.000 0.454 27 I N -4.932 115.639 120.570 0.001 0.000 2.894 27 I HA 0.755 4.946 4.170 0.035 0.000 0.302 27 I C -0.429 175.661 176.117 -0.046 0.000 1.188 27 I CA -1.038 60.267 61.300 0.009 0.000 1.014 27 I CB 1.777 39.813 38.000 0.061 0.000 1.242 27 I HN -0.255 nan 8.210 nan 0.000 0.430 31 N N 0.646 119.441 118.700 0.158 0.000 2.442 31 N HA 0.574 5.335 4.740 0.035 0.000 0.274 31 N C -1.549 174.056 175.510 0.159 0.000 1.002 31 N CA -0.540 52.601 53.050 0.151 0.000 0.910 31 N CB 1.633 40.204 38.487 0.139 0.000 1.244 31 N HN 0.400 nan 8.380 nan 0.000 0.492 32 L N 2.745 124.068 121.223 0.167 0.000 2.317 32 L HA 0.597 4.958 4.340 0.035 0.000 0.281 32 L C -0.168 176.817 176.870 0.191 0.000 1.024 32 L CA -0.500 54.418 54.840 0.130 0.000 0.810 32 L CB 1.098 43.218 42.059 0.102 0.000 1.240 32 L HN 0.638 nan 8.230 nan 0.000 0.427 33 R N 0.624 121.177 120.500 0.090 0.000 2.629 33 R HA 0.594 4.955 4.340 0.035 0.000 0.266 33 R C -1.101 175.218 176.300 0.033 0.000 1.051 33 R CA -0.762 55.435 56.100 0.161 0.000 0.895 33 R CB 0.979 31.388 30.300 0.182 0.000 1.246 33 R HN 0.443 nan 8.270 nan 0.000 0.459 34 E N 1.440 121.691 120.200 0.086 0.000 2.392 34 E HA 0.265 4.636 4.350 0.035 0.000 0.259 34 E C -0.532 176.113 176.600 0.074 0.000 1.108 34 E CA -0.203 56.181 56.400 -0.025 0.000 0.916 34 E CB 0.527 30.292 29.700 0.109 0.000 0.989 34 E HN 0.810 nan 8.360 nan 0.000 0.432 35 H N -1.013 118.091 119.070 0.056 0.000 2.967 35 H HA 0.452 5.025 4.556 0.029 0.000 0.318 35 H C -1.401 173.965 175.328 0.063 0.000 1.375 35 H CA -1.099 54.998 56.048 0.083 0.000 1.132 35 H CB 0.749 30.577 29.762 0.110 0.000 1.848 35 H HN 0.317 nan 8.280 nan 0.000 0.524 36 R N 1.084 121.799 120.500 0.358 0.000 2.295 36 R HA 0.794 5.155 4.340 0.035 0.000 0.324 36 R C -1.061 175.371 176.300 0.220 0.000 0.968 36 R CA -0.672 55.547 56.100 0.198 0.000 0.837 36 R CB 1.205 31.608 30.300 0.173 0.000 1.133 36 R HN 0.845 nan 8.270 nan 0.000 0.450 37 A N 4.271 127.128 122.820 0.062 0.000 2.305 37 A HA 0.646 4.986 4.320 0.035 0.000 0.322 37 A C -1.250 176.219 177.584 -0.193 0.000 1.187 37 A CA -0.403 51.693 52.037 0.097 0.000 0.825 37 A CB 0.491 19.607 19.000 0.194 0.000 1.164 37 A HN 0.627 nan 8.150 nan 0.000 0.498 38 F N 2.103 122.179 119.950 0.210 0.000 2.536 38 F HA 0.593 5.135 4.527 0.024 0.000 0.322 38 F C -0.414 175.482 175.800 0.160 0.000 1.144 38 F CA -0.311 57.738 58.000 0.082 0.000 0.924 38 F CB 1.703 40.694 39.000 -0.015 0.000 1.181 38 F HN 0.658 nan 8.300 nan 0.000 0.438 39 Y N -0.761 119.560 120.300 0.036 0.000 2.638 39 Y HA 0.630 5.199 4.550 0.032 0.000 0.335 39 Y C -1.659 174.254 175.900 0.022 0.000 1.155 39 Y CA -2.749 55.380 58.100 0.049 0.000 1.046 39 Y CB 0.683 39.194 38.460 0.085 0.000 1.303 39 Y HN 0.485 nan 8.280 nan 0.000 0.460 40 W N 2.338 123.780 121.300 0.236 0.000 2.316 40 W HA 0.394 5.078 4.660 0.039 0.000 0.311 40 W C -0.789 175.937 176.519 0.345 0.000 1.217 40 W CA -0.161 57.284 57.345 0.166 0.000 1.199 40 W CB 1.008 30.543 29.460 0.124 0.000 1.202 40 W HN 0.589 nan 8.180 nan 0.000 0.528 41 W N 5.864 127.334 121.300 0.283 0.000 2.740 41 W HA 0.168 4.850 4.660 0.036 0.000 0.316 41 W C -0.640 175.978 176.519 0.165 0.000 1.020 41 W CA -0.780 56.684 57.345 0.197 0.000 1.278 41 W CB 0.862 30.398 29.460 0.126 0.000 1.224 41 W HN 0.553 nan 8.180 nan 0.000 0.393 42 E N 2.934 122.976 120.200 -0.263 0.000 2.273 42 E HA -0.212 4.159 4.350 0.035 0.000 0.177 42 E C 0.993 177.601 176.600 0.014 0.000 1.511 42 E CA 1.185 57.458 56.400 -0.212 0.000 0.675 42 E CB -1.197 28.302 29.700 -0.336 0.000 1.094 42 E HN 0.965 nan 8.360 nan 0.000 0.348 43 G N 1.078 109.943 108.800 0.108 0.000 2.189 43 G HA2 -0.383 3.598 3.960 0.035 0.000 0.267 43 G HA3 -0.383 3.598 3.960 0.035 0.000 0.267 43 G C 0.097 175.238 174.900 0.402 0.000 0.975 43 G CA 1.114 46.335 45.100 0.201 0.000 0.644 43 G HN 0.553 nan 8.290 nan 0.000 0.537 44 K N -0.652 119.989 120.400 0.403 0.000 2.498 44 K HA 0.739 5.080 4.320 0.035 0.000 0.254 44 K C -0.561 175.958 176.600 -0.135 0.000 0.933 44 K CA -1.415 54.961 56.287 0.148 0.000 0.806 44 K CB 2.022 34.567 32.500 0.076 0.000 1.301 44 K HN 0.069 nan 8.250 nan 0.000 0.432 45 I N 3.143 123.432 120.570 -0.468 0.000 2.308 45 I HA 0.086 4.276 4.170 0.035 0.000 0.293 45 I C 0.186 176.060 176.117 -0.404 0.000 1.078 45 I CA -0.355 60.560 61.300 -0.643 0.000 1.292 45 I CB 0.552 38.136 38.000 -0.694 0.000 1.423 45 I HN 0.476 nan 8.210 nan 0.000 0.493 46 E N 6.265 126.132 120.200 -0.554 0.000 2.318 46 E HA 0.318 4.688 4.350 0.035 0.000 0.265 46 E C -0.516 175.745 176.600 -0.565 0.000 1.069 46 E CA -0.353 55.690 56.400 -0.595 0.000 0.893 46 E CB 1.824 30.980 29.700 -0.906 0.000 1.076 46 E HN 0.502 nan 8.360 nan 0.000 0.414 47 E N 1.532 121.502 120.200 -0.382 0.000 2.246 47 E HA 0.268 4.638 4.350 0.035 0.000 0.266 47 E C -1.447 175.001 176.600 -0.253 0.000 0.880 47 E CA -0.441 55.699 56.400 -0.434 0.000 0.762 47 E CB 1.115 30.584 29.700 -0.386 0.000 1.180 47 E HN 0.273 nan 8.360 nan 0.000 0.416 48 D N 3.342 123.627 120.400 -0.192 0.000 2.837 48 D HA 0.205 4.866 4.640 0.035 0.000 0.220 48 D C -0.960 175.302 176.300 -0.062 0.000 1.236 48 D CA -0.637 53.325 54.000 -0.063 0.000 0.838 48 D CB 1.908 42.744 40.800 0.060 0.000 1.647 48 D HN 0.291 nan 8.370 nan 0.000 0.486 49 K N 1.386 121.756 120.400 -0.050 0.000 2.237 49 K HA 0.388 4.729 4.320 0.035 0.000 0.270 49 K C 0.038 176.583 176.600 -0.091 0.000 1.015 49 K CA -0.134 56.121 56.287 -0.053 0.000 0.949 49 K CB 1.381 33.864 32.500 -0.029 0.000 0.976 49 K HN 0.373 nan 8.250 nan 0.000 0.472 50 E N 0.501 120.564 120.200 -0.230 0.000 2.449 50 E HA 0.320 4.691 4.350 0.035 0.000 0.278 50 E C -1.438 174.808 176.600 -0.590 0.000 0.992 50 E CA -0.952 55.230 56.400 -0.362 0.000 0.807 50 E CB 2.262 31.761 29.700 -0.335 0.000 1.350 50 E HN 0.101 nan 8.360 nan 0.000 0.462 51 V N 1.358 120.954 119.914 -0.530 0.000 2.350 51 V HA 0.444 4.585 4.120 0.035 0.000 0.285 51 V C 0.242 176.145 176.094 -0.319 0.000 1.014 51 V CA -0.604 61.323 62.300 -0.621 0.000 0.831 51 V CB 1.198 32.451 31.823 -0.950 0.000 1.000 51 V HN 0.732 nan 8.190 nan 0.000 0.433 52 G N 3.489 112.177 108.800 -0.187 0.000 2.444 52 G HA2 0.635 4.616 3.960 0.035 0.000 0.268 52 G HA3 0.635 4.616 3.960 0.035 0.000 0.268 52 G C -0.291 174.693 174.900 0.141 0.000 1.203 52 G CA -0.005 45.171 45.100 0.126 0.000 0.835 52 G HN 1.087 nan 8.290 nan 0.000 0.543 53 A N 1.887 124.789 122.820 0.137 0.000 2.343 53 A HA 0.695 5.036 4.320 0.035 0.000 0.308 53 A C -0.450 177.307 177.584 0.289 0.000 1.092 53 A CA -0.602 51.562 52.037 0.212 0.000 0.751 53 A CB 1.020 20.192 19.000 0.287 0.000 1.203 53 A HN 0.636 nan 8.150 nan 0.000 0.452 54 I N 3.581 124.321 120.570 0.284 0.000 2.330 54 I HA 0.308 4.499 4.170 0.035 0.000 0.289 54 I C -0.691 175.553 176.117 0.212 0.000 1.001 54 I CA -0.201 61.263 61.300 0.275 0.000 1.193 54 I CB 1.121 39.245 38.000 0.207 0.000 1.345 54 I HN 0.497 nan 8.210 nan 0.000 0.461 55 L N 6.978 128.325 121.223 0.207 0.000 2.325 55 L HA 0.562 4.923 4.340 0.035 0.000 0.278 55 L C -0.358 176.616 176.870 0.174 0.000 1.023 55 L CA -0.885 54.066 54.840 0.184 0.000 0.811 55 L CB 1.419 43.588 42.059 0.183 0.000 1.249 55 L HN 0.492 nan 8.230 nan 0.000 0.431 56 K N 1.635 122.140 120.400 0.175 0.000 2.376 56 K HA 0.711 5.052 4.320 0.035 0.000 0.257 56 K C -0.663 176.014 176.600 0.127 0.000 0.939 56 K CA -0.514 55.880 56.287 0.179 0.000 0.809 56 K CB 2.503 35.164 32.500 0.269 0.000 1.121 56 K HN 0.595 nan 8.250 nan 0.000 0.425 57 T N 0.607 115.225 114.554 0.107 0.000 2.661 57 T HA 0.303 4.673 4.350 0.035 0.000 0.305 57 T C -1.261 173.475 174.700 0.060 0.000 1.441 57 T CA -0.843 61.293 62.100 0.060 0.000 0.999 57 T CB 1.056 69.971 68.868 0.078 0.000 1.650 57 T HN 0.530 nan 8.240 nan 0.000 0.489 58 R N 1.332 121.854 120.500 0.038 0.000 2.582 58 R HA 0.301 4.661 4.340 0.035 0.000 0.271 58 R C 1.319 177.665 176.300 0.076 0.000 1.078 58 R CA -0.405 55.719 56.100 0.041 0.000 1.127 58 R CB 0.509 30.819 30.300 0.016 0.000 1.038 58 R HN 0.790 nan 8.270 nan 0.000 0.500 59 E N 1.845 122.083 120.200 0.064 0.000 2.051 59 E HA -0.236 4.135 4.350 0.035 0.000 0.192 59 E C 1.085 177.762 176.600 0.129 0.000 0.991 59 E CA 1.785 58.232 56.400 0.079 0.000 0.799 59 E CB 0.056 29.780 29.700 0.040 0.000 0.748 59 E HN 0.680 nan 8.360 nan 0.000 0.449 60 D N 0.397 120.852 120.400 0.091 0.000 2.309 60 D HA -0.196 4.465 4.640 0.035 0.000 0.212 60 D C 1.765 178.124 176.300 0.099 0.000 0.968 60 D CA 0.670 54.724 54.000 0.089 0.000 0.882 60 D CB -0.189 40.642 40.800 0.050 0.000 0.918 60 D HN 0.341 nan 8.370 nan 0.000 0.503 61 L N -0.450 120.840 121.223 0.111 0.000 2.592 61 L HA 0.128 4.489 4.340 0.035 0.000 0.227 61 L C 2.217 179.178 176.870 0.151 0.000 1.127 61 L CA -0.432 54.465 54.840 0.094 0.000 0.884 61 L CB -0.314 41.785 42.059 0.066 0.000 1.065 61 L HN 0.189 nan 8.230 nan 0.000 0.457 62 W N 2.037 123.344 121.300 0.011 0.000 2.315 62 W HA -0.292 4.389 4.660 0.034 0.000 0.323 62 W C 1.765 178.292 176.519 0.014 0.000 1.233 62 W CA 1.923 59.278 57.345 0.016 0.000 1.267 62 W CB 0.148 29.619 29.460 0.018 0.000 1.160 62 W HN 0.177 nan 8.180 nan 0.000 0.474 63 E N 0.387 120.427 120.200 -0.267 0.000 2.058 63 E HA -0.287 4.083 4.350 0.035 0.000 0.194 63 E C 1.976 178.388 176.600 -0.312 0.000 0.997 63 E CA 2.129 58.280 56.400 -0.415 0.000 0.801 63 E CB -0.832 28.770 29.700 -0.163 0.000 0.746 63 E HN 0.457 nan 8.360 nan 0.000 0.450 64 E N -0.051 120.053 120.200 -0.160 0.000 2.072 64 E HA -0.184 4.187 4.350 0.035 0.000 0.191 64 E C 1.966 178.491 176.600 -0.125 0.000 0.985 64 E CA 0.698 57.031 56.400 -0.113 0.000 0.801 64 E CB -0.052 29.616 29.700 -0.053 0.000 0.750 64 E HN 0.161 nan 8.360 nan 0.000 0.452 65 L N 1.822 122.976 121.223 -0.115 0.000 2.017 65 L HA -0.192 4.168 4.340 0.035 0.000 0.208 65 L C 2.294 179.067 176.870 -0.163 0.000 1.073 65 L CA 2.032 56.828 54.840 -0.075 0.000 0.745 65 L CB -0.559 41.523 42.059 0.039 0.000 0.894 65 L HN -0.002 nan 8.230 nan 0.000 0.432 66 K N -0.899 119.258 120.400 -0.405 0.000 2.063 66 K HA -0.207 4.134 4.320 0.035 0.000 0.208 66 K C 1.979 178.424 176.600 -0.260 0.000 1.048 66 K CA 1.545 57.547 56.287 -0.475 0.000 0.928 66 K CB -0.088 31.854 32.500 -0.930 0.000 0.713 66 K HN 0.358 nan 8.250 nan 0.000 0.442 67 E N 0.589 120.651 120.200 -0.231 0.000 2.072 67 E HA -0.171 4.200 4.350 0.035 0.000 0.191 67 E C 2.116 178.667 176.600 -0.081 0.000 0.985 67 E CA 0.907 57.225 56.400 -0.137 0.000 0.801 67 E CB -0.104 29.523 29.700 -0.121 0.000 0.750 67 E HN 0.156 nan 8.360 nan 0.000 0.452 68 R N 0.993 121.451 120.500 -0.070 0.000 2.075 68 R HA 0.022 4.383 4.340 0.035 0.000 0.232 68 R C 2.322 178.620 176.300 -0.002 0.000 1.126 68 R CA 0.863 56.945 56.100 -0.030 0.000 0.963 68 R CB -0.720 29.567 30.300 -0.022 0.000 0.858 68 R HN 0.164 nan 8.270 nan 0.000 0.435 69 I N 0.492 121.061 120.570 -0.000 0.000 2.208 69 I HA -0.313 3.878 4.170 0.035 0.000 0.245 69 I C 2.104 178.258 176.117 0.062 0.000 1.097 69 I CA 1.516 62.849 61.300 0.054 0.000 1.363 69 I CB -0.261 37.771 38.000 0.053 0.000 1.051 69 I HN 0.179 nan 8.210 nan 0.000 0.413 70 K N 0.685 121.086 120.400 0.003 0.000 2.103 70 K HA -0.216 4.124 4.320 0.035 0.000 0.207 70 K C 1.926 178.542 176.600 0.027 0.000 1.048 70 K CA 1.631 57.918 56.287 0.001 0.000 0.930 70 K CB -0.119 32.359 32.500 -0.038 0.000 0.716 70 K HN 0.428 nan 8.250 nan 0.000 0.444 71 E N 0.259 120.469 120.200 0.016 0.000 2.208 71 E HA -0.102 4.268 4.350 0.035 0.000 0.193 71 E C 1.842 178.462 176.600 0.033 0.000 0.988 71 E CA 0.720 57.131 56.400 0.018 0.000 0.828 71 E CB 0.122 29.823 29.700 0.003 0.000 0.763 71 E HN 0.256 nan 8.360 nan 0.000 0.478 72 L N -0.126 121.126 121.223 0.049 0.000 2.316 72 L HA 0.074 4.435 4.340 0.035 0.000 0.207 72 L C 1.350 178.260 176.870 0.066 0.000 1.070 72 L CA -0.083 54.784 54.840 0.046 0.000 0.820 72 L CB -0.109 41.972 42.059 0.036 0.000 0.992 72 L HN 0.184 nan 8.230 nan 0.000 0.466 73 H N 2.974 122.059 119.070 0.025 0.000 3.094 73 H HA -0.017 4.559 4.556 0.034 0.000 0.320 73 H C -1.443 173.875 175.328 -0.017 0.000 1.000 73 H CA -0.852 55.197 56.048 0.003 0.000 1.413 73 H CB 1.332 31.043 29.762 -0.085 0.000 1.405 73 H HN -0.002 nan 8.280 nan 0.000 0.586 74 P HA -0.119 nan 4.420 nan 0.000 0.221 74 P C -0.027 177.416 177.300 0.239 0.000 1.150 74 P CA 0.855 64.003 63.100 0.081 0.000 0.800 74 P CB 0.251 31.913 31.700 -0.064 0.000 0.787 75 Y N 1.163 121.646 120.300 0.305 0.000 2.336 75 Y HA 0.059 4.628 4.550 0.032 0.000 0.331 75 Y C 1.821 177.697 175.900 -0.041 0.000 1.211 75 Y CA -1.053 57.050 58.100 0.004 0.000 1.346 75 Y CB -0.028 38.303 38.460 -0.216 0.000 1.271 75 Y HN -0.139 nan 8.280 nan 0.000 0.538 76 D N 1.103 121.572 120.400 0.114 0.000 2.183 76 D HA -0.025 4.636 4.640 0.035 0.000 0.203 76 D C -0.050 176.276 176.300 0.044 0.000 0.969 76 D CA 1.247 55.294 54.000 0.078 0.000 0.842 76 D CB 0.386 41.246 40.800 0.099 0.000 0.957 76 D HN 0.181 nan 8.370 nan 0.000 0.484 77 V N 3.586 123.504 119.914 0.007 0.000 2.383 77 V HA 0.202 4.343 4.120 0.035 0.000 0.261 77 V C -2.132 173.892 176.094 -0.117 0.000 0.987 77 V CA -1.158 61.135 62.300 -0.012 0.000 0.853 77 V CB 1.280 33.162 31.823 0.098 0.000 1.095 77 V HN -0.005 nan 8.190 nan 0.000 0.461 78 P HA 0.481 nan 4.420 nan 0.000 0.276 78 P C -0.434 176.717 177.300 -0.248 0.000 1.252 78 P CA -0.261 62.614 63.100 -0.375 0.000 0.802 78 P CB 1.642 32.752 31.700 -0.982 0.000 1.035 79 A N 2.059 124.731 122.820 -0.246 0.000 2.276 79 A HA 0.534 4.875 4.320 0.035 0.000 0.300 79 A C 0.153 177.663 177.584 -0.124 0.000 1.235 79 A CA -0.648 51.306 52.037 -0.139 0.000 0.867 79 A CB -0.483 18.438 19.000 -0.131 0.000 1.137 79 A HN 0.468 nan 8.150 nan 0.000 0.527 80 I N 4.640 125.208 120.570 -0.003 0.000 2.595 80 I HA 0.252 4.443 4.170 0.035 0.000 0.275 80 I C -0.851 175.421 176.117 0.259 0.000 1.092 80 I CA 0.057 61.422 61.300 0.109 0.000 1.145 80 I CB 0.637 38.695 38.000 0.097 0.000 1.276 80 I HN 0.494 nan 8.210 nan 0.000 0.497 81 I N 4.871 125.559 120.570 0.198 0.000 2.315 81 I HA 0.361 4.552 4.170 0.035 0.000 0.291 81 I C 0.420 176.569 176.117 0.052 0.000 1.006 81 I CA -0.397 60.997 61.300 0.156 0.000 1.265 81 I CB 1.193 39.298 38.000 0.174 0.000 1.387 81 I HN 0.513 nan 8.210 nan 0.000 0.475 82 R N 7.745 128.134 120.500 -0.186 0.000 2.294 82 R HA 0.669 5.030 4.340 0.035 0.000 0.319 82 R C -1.405 174.722 176.300 -0.289 0.000 0.984 82 R CA -0.452 55.365 56.100 -0.472 0.000 0.861 82 R CB 0.992 30.469 30.300 -1.371 0.000 1.104 82 R HN 0.637 nan 8.270 nan 0.000 0.451 83 I N 4.012 124.466 120.570 -0.193 0.000 2.439 83 I HA 0.189 4.380 4.170 0.035 0.000 0.285 83 I C -0.740 175.307 176.117 -0.118 0.000 1.021 83 I CA -1.039 60.184 61.300 -0.128 0.000 1.091 83 I CB 2.019 39.976 38.000 -0.072 0.000 1.242 83 I HN 0.569 nan 8.210 nan 0.000 0.439 84 D N 5.268 125.597 120.400 -0.118 0.000 2.414 84 D HA 0.140 4.801 4.640 0.035 0.000 0.242 84 D C -0.201 176.072 176.300 -0.045 0.000 1.129 84 D CA 0.078 54.027 54.000 -0.085 0.000 0.885 84 D CB 1.670 42.422 40.800 -0.079 0.000 1.198 84 D HN 0.026 nan 8.370 nan 0.000 0.437 85 V N 3.635 123.537 119.914 -0.021 0.000 2.385 85 V HA 0.012 4.153 4.120 0.035 0.000 0.269 85 V C 1.208 177.301 176.094 -0.001 0.000 1.043 85 V CA -0.285 62.014 62.300 -0.002 0.000 0.906 85 V CB 1.255 33.094 31.823 0.026 0.000 0.995 85 V HN 0.476 nan 8.190 nan 0.000 0.467 86 D N 2.739 123.135 120.400 -0.007 0.000 2.218 86 D HA -0.040 4.621 4.640 0.035 0.000 0.204 86 D C 0.395 176.698 176.300 0.005 0.000 0.976 86 D CA 1.372 55.370 54.000 -0.004 0.000 0.853 86 D CB 0.492 41.286 40.800 -0.009 0.000 0.939 86 D HN 0.647 nan 8.370 nan 0.000 0.481 87 D N -1.136 119.270 120.400 0.009 0.000 2.683 87 D HA 0.313 4.974 4.640 0.035 0.000 0.246 87 D C -1.810 174.505 176.300 0.024 0.000 1.238 87 D CA -0.574 53.437 54.000 0.018 0.000 0.759 87 D CB 2.062 42.869 40.800 0.012 0.000 1.349 87 D HN -0.178 nan 8.370 nan 0.000 0.426 88 V N 1.741 121.680 119.914 0.042 0.000 3.204 88 V HA 0.474 4.615 4.120 0.035 0.000 0.298 88 V C -1.453 174.686 176.094 0.076 0.000 1.328 88 V CA -0.891 61.442 62.300 0.055 0.000 1.035 88 V CB 2.165 34.054 31.823 0.110 0.000 1.095 88 V HN 0.730 nan 8.190 nan 0.000 0.442 89 N N 4.165 122.910 118.700 0.075 0.000 2.468 89 N HA 0.056 4.816 4.740 0.035 0.000 0.265 89 N C 0.637 176.234 175.510 0.145 0.000 1.199 89 N CA -0.048 53.056 53.050 0.090 0.000 0.928 89 N CB 1.191 39.722 38.487 0.072 0.000 1.059 89 N HN 0.715 nan 8.380 nan 0.000 0.467 90 E N 1.660 121.923 120.200 0.106 0.000 2.130 90 E HA -0.241 4.129 4.350 0.035 0.000 0.196 90 E C 1.105 177.777 176.600 0.120 0.000 0.998 90 E CA 1.593 58.055 56.400 0.103 0.000 0.806 90 E CB -0.146 29.595 29.700 0.068 0.000 0.738 90 E HN 0.816 nan 8.360 nan 0.000 0.459 91 D N 0.006 120.479 120.400 0.122 0.000 2.144 91 D HA -0.220 4.441 4.640 0.035 0.000 0.199 91 D C 2.075 178.482 176.300 0.178 0.000 0.984 91 D CA 0.894 54.968 54.000 0.123 0.000 0.834 91 D CB -0.887 39.970 40.800 0.096 0.000 0.955 91 D HN 0.314 nan 8.370 nan 0.000 0.465 92 Y N 0.939 121.302 120.300 0.105 0.000 2.200 92 Y HA -0.099 4.472 4.550 0.035 0.000 0.290 92 Y C 2.374 178.431 175.900 0.262 0.000 1.137 92 Y CA 1.040 59.240 58.100 0.165 0.000 1.163 92 Y CB -0.340 38.182 38.460 0.102 0.000 0.988 92 Y HN -0.023 nan 8.280 nan 0.000 0.518 93 L N 1.454 122.820 121.223 0.240 0.000 2.042 93 L HA -0.212 4.149 4.340 0.035 0.000 0.210 93 L C 2.443 179.331 176.870 0.030 0.000 1.076 93 L CA 2.057 56.976 54.840 0.131 0.000 0.749 93 L CB -0.970 41.173 42.059 0.141 0.000 0.893 93 L HN 0.241 nan 8.230 nan 0.000 0.432 94 K N -1.291 119.144 120.400 0.058 0.000 2.057 94 K HA -0.264 4.077 4.320 0.035 0.000 0.207 94 K C 2.164 178.765 176.600 0.002 0.000 1.049 94 K CA 1.863 58.167 56.287 0.029 0.000 0.931 94 K CB -0.633 31.900 32.500 0.055 0.000 0.714 94 K HN 0.553 nan 8.250 nan 0.000 0.440 95 W N 1.999 123.211 121.300 -0.146 0.000 2.354 95 W HA -0.238 4.442 4.660 0.034 0.000 0.315 95 W C 1.906 178.306 176.519 -0.198 0.000 1.206 95 W CA 1.705 58.945 57.345 -0.174 0.000 1.290 95 W CB -0.635 28.683 29.460 -0.236 0.000 1.152 95 W HN 0.122 nan 8.180 nan 0.000 0.489 96 L N 0.585 121.482 121.223 -0.542 0.000 2.042 96 L HA -0.206 4.155 4.340 0.035 0.000 0.210 96 L C 2.412 179.006 176.870 -0.460 0.000 1.076 96 L CA 2.104 56.496 54.840 -0.746 0.000 0.749 96 L CB -0.564 41.286 42.059 -0.349 0.000 0.893 96 L HN 0.122 nan 8.230 nan 0.000 0.432 97 I N -0.276 120.139 120.570 -0.258 0.000 2.252 97 I HA -0.291 3.899 4.170 0.035 0.000 0.245 97 I C 2.543 178.547 176.117 -0.189 0.000 1.102 97 I CA 1.573 62.774 61.300 -0.165 0.000 1.385 97 I CB -0.375 37.576 38.000 -0.083 0.000 1.064 97 I HN 0.403 nan 8.210 nan 0.000 0.414 98 E N 0.837 120.910 120.200 -0.212 0.000 2.110 98 E HA -0.227 4.144 4.350 0.035 0.000 0.193 98 E C 1.734 178.194 176.600 -0.233 0.000 0.988 98 E CA 1.060 57.352 56.400 -0.180 0.000 0.804 98 E CB 0.202 29.821 29.700 -0.134 0.000 0.745 98 E HN 0.372 nan 8.360 nan 0.000 0.458 99 E N 0.318 120.276 120.200 -0.403 0.000 2.435 99 E HA -0.025 4.346 4.350 0.035 0.000 0.195 99 E C 0.609 177.051 176.600 -0.264 0.000 1.029 99 E CA 0.548 56.722 56.400 -0.378 0.000 0.865 99 E CB 0.302 29.621 29.700 -0.636 0.000 0.833 99 E HN 0.268 nan 8.360 nan 0.000 0.510 100 T N -0.228 114.186 114.554 -0.234 0.000 2.902 100 T HA 0.395 4.765 4.350 0.035 0.000 0.283 100 T C 0.261 174.902 174.700 -0.098 0.000 1.009 100 T CA -1.103 60.909 62.100 -0.147 0.000 1.051 100 T CB 1.922 70.714 68.868 -0.128 0.000 0.999 100 T HN -0.015 nan 8.240 nan 0.000 0.474 101 K N 1.860 122.220 120.400 -0.067 0.000 2.380 101 K HA 0.193 4.534 4.320 0.035 0.000 0.267 101 K C 0.068 176.644 176.600 -0.039 0.000 0.990 101 K CA -0.664 55.594 56.287 -0.048 0.000 0.946 101 K CB 0.465 32.945 32.500 -0.035 0.000 0.937 101 K HN 0.284 nan 8.250 nan 0.000 0.491 102 K N 0.000 120.380 120.400 -0.033 0.000 2.780 102 K HA 0.000 4.341 4.320 0.035 0.000 0.191 102 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 102 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543