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_F 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 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.675 32.600 0.125 0.000 1.302 2 I N -1.207 119.404 120.570 0.068 0.000 3.095 2 I HA 0.791 5.020 4.170 0.098 0.000 0.310 2 I C -1.571 174.587 176.117 0.070 0.000 1.196 2 I CA -1.160 60.161 61.300 0.035 0.000 0.985 2 I CB 2.380 40.376 38.000 -0.007 0.000 1.250 2 I HN 0.617 nan 8.210 nan 0.000 0.446 3 I N 3.425 124.020 120.570 0.042 0.000 2.474 3 I HA 0.550 4.778 4.170 0.098 0.000 0.294 3 I C -0.439 175.728 176.117 0.084 0.000 1.005 3 I CA -0.871 60.477 61.300 0.080 0.000 1.113 3 I CB 1.993 40.027 38.000 0.057 0.000 1.289 3 I HN 0.369 nan 8.210 nan 0.000 0.436 4 V N 7.018 127.028 119.914 0.160 0.000 2.531 4 V HA 0.352 4.531 4.120 0.098 0.000 0.301 4 V C -0.978 175.274 176.094 0.264 0.000 1.034 4 V CA -0.801 61.625 62.300 0.210 0.000 0.865 4 V CB 2.143 34.144 31.823 0.296 0.000 0.995 4 V HN 0.589 nan 8.190 nan 0.000 0.424 5 Y N 3.375 123.734 120.300 0.098 0.000 2.352 5 Y HA 0.714 5.316 4.550 0.088 0.000 0.339 5 Y C 0.090 176.037 175.900 0.077 0.000 0.992 5 Y CA 0.015 58.166 58.100 0.086 0.000 1.100 5 Y CB 1.963 40.455 38.460 0.054 0.000 1.192 5 Y HN 0.685 nan 8.280 nan 0.000 0.458 6 T N 3.374 117.667 114.554 -0.435 0.000 2.843 6 T HA 0.564 4.973 4.350 0.098 0.000 0.302 6 T C -1.125 173.208 174.700 -0.611 0.000 1.232 6 T CA -0.368 61.468 62.100 -0.441 0.000 1.009 6 T CB 1.392 70.119 68.868 -0.234 0.000 1.254 6 T HN 0.777 nan 8.240 nan 0.000 0.504 7 T N 0.530 114.784 114.554 -0.500 0.000 2.916 7 T HA 0.841 5.250 4.350 0.098 0.000 0.292 7 T C -1.256 173.154 174.700 -0.484 0.000 1.055 7 T CA -0.617 61.284 62.100 -0.333 0.000 1.009 7 T CB 1.196 70.049 68.868 -0.024 0.000 1.118 7 T HN 0.388 nan 8.240 nan 0.000 0.497 8 F N 1.171 121.007 119.950 -0.191 0.000 2.593 8 F HA 0.548 5.130 4.527 0.092 0.000 0.320 8 F C -1.620 173.928 175.800 -0.420 0.000 1.060 8 F CA -2.514 55.228 58.000 -0.429 0.000 0.940 8 F CB 2.327 41.046 39.000 -0.469 0.000 1.268 8 F HN 0.350 nan 8.300 nan 0.000 0.475 9 P HA 0.006 nan 4.420 nan 0.000 0.229 9 P C -0.876 176.343 177.300 -0.134 0.000 1.160 9 P CA 1.122 64.126 63.100 -0.159 0.000 0.777 9 P CB 0.218 31.816 31.700 -0.170 0.000 0.814 10 D N -4.082 116.213 120.400 -0.176 0.000 2.692 10 D HA 0.090 4.789 4.640 0.098 0.000 0.290 10 D C 0.092 176.252 176.300 -0.233 0.000 1.281 10 D CA -0.814 53.087 54.000 -0.166 0.000 0.804 10 D CB -0.427 40.339 40.800 -0.058 0.000 1.331 10 D HN -0.241 nan 8.370 nan 0.000 0.432 11 W N 0.026 121.259 121.300 -0.112 0.000 2.381 11 W HA -0.030 4.648 4.660 0.030 0.000 0.301 11 W C 2.299 178.708 176.519 -0.183 0.000 1.205 11 W CA 1.119 58.379 57.345 -0.141 0.000 1.285 11 W CB 0.039 29.440 29.460 -0.097 0.000 1.133 11 W HN 0.573 nan 8.180 nan 0.000 0.521 12 E N 0.904 121.148 120.200 0.074 0.000 2.049 12 E HA -0.248 4.161 4.350 0.098 0.000 0.198 12 E C 2.133 178.656 176.600 -0.129 0.000 1.007 12 E CA 2.409 58.798 56.400 -0.018 0.000 0.809 12 E CB -0.644 29.046 29.700 -0.017 0.000 0.749 12 E HN 0.298 nan 8.360 nan 0.000 0.450 13 S N 0.435 116.020 115.700 -0.192 0.000 2.383 13 S HA 0.030 4.558 4.470 0.098 0.000 0.227 13 S C 2.291 176.501 174.600 -0.651 0.000 1.026 13 S CA 1.262 59.285 58.200 -0.295 0.000 0.981 13 S CB -0.398 62.670 63.200 -0.219 0.000 0.818 13 S HN 0.400 nan 8.310 nan 0.000 0.472 14 A N 2.200 124.497 122.820 -0.871 0.000 1.858 14 A HA -0.109 4.270 4.320 0.098 0.000 0.216 14 A C 2.189 179.290 177.584 -0.805 0.000 1.190 14 A CA 1.602 52.707 52.037 -1.554 0.000 0.617 14 A CB -0.835 17.590 19.000 -0.958 0.000 0.827 14 A HN 0.658 nan 8.150 nan 0.000 0.443 15 E N -0.561 119.430 120.200 -0.348 0.000 2.110 15 E HA -0.195 4.213 4.350 0.098 0.000 0.193 15 E C 2.090 178.587 176.600 -0.173 0.000 0.988 15 E CA 1.253 57.559 56.400 -0.157 0.000 0.804 15 E CB -0.123 29.564 29.700 -0.021 0.000 0.745 15 E HN 0.662 nan 8.360 nan 0.000 0.458 16 K N 0.953 121.230 120.400 -0.206 0.000 2.002 16 K HA -0.149 4.229 4.320 0.098 0.000 0.209 16 K C 2.125 178.635 176.600 -0.151 0.000 1.048 16 K CA 1.250 57.447 56.287 -0.150 0.000 0.930 16 K CB -0.014 32.402 32.500 -0.139 0.000 0.714 16 K HN -0.049 nan 8.250 nan 0.000 0.438 17 V N 0.861 120.635 119.914 -0.234 0.000 2.295 17 V HA -0.232 3.947 4.120 0.098 0.000 0.246 17 V C 2.362 178.408 176.094 -0.081 0.000 1.049 17 V CA 1.602 63.820 62.300 -0.137 0.000 1.024 17 V CB -0.194 31.568 31.823 -0.101 0.000 0.648 17 V HN 0.186 nan 8.190 nan 0.000 0.447 18 V N -0.264 119.570 119.914 -0.132 0.000 2.343 18 V HA -0.279 3.900 4.120 0.098 0.000 0.247 18 V C 2.417 178.501 176.094 -0.017 0.000 1.051 18 V CA 2.056 64.333 62.300 -0.038 0.000 1.036 18 V CB -0.719 31.079 31.823 -0.041 0.000 0.654 18 V HN 0.545 nan 8.190 nan 0.000 0.451 19 K N -0.329 120.049 120.400 -0.038 0.000 2.097 19 K HA -0.141 4.237 4.320 0.098 0.000 0.206 19 K C 2.219 178.810 176.600 -0.015 0.000 1.049 19 K CA 1.821 58.096 56.287 -0.019 0.000 0.933 19 K CB -0.439 32.045 32.500 -0.027 0.000 0.717 19 K HN 0.456 nan 8.250 nan 0.000 0.442 20 T N 1.991 116.531 114.554 -0.024 0.000 2.746 20 T HA -0.079 4.329 4.350 0.098 0.000 0.267 20 T C 1.822 176.519 174.700 -0.004 0.000 1.039 20 T CA 0.994 63.085 62.100 -0.015 0.000 1.142 20 T CB -0.144 68.713 68.868 -0.019 0.000 0.866 20 T HN 0.113 nan 8.240 nan 0.000 0.444 21 L N 0.295 121.521 121.223 0.005 0.000 2.141 21 L HA -0.004 4.395 4.340 0.098 0.000 0.209 21 L C 2.427 179.304 176.870 0.011 0.000 1.094 21 L CA 0.951 55.802 54.840 0.017 0.000 0.763 21 L CB -0.557 41.527 42.059 0.041 0.000 0.908 21 L HN 0.257 nan 8.230 nan 0.000 0.437 22 L N -0.372 120.858 121.223 0.011 0.000 2.109 22 L HA -0.179 4.220 4.340 0.098 0.000 0.207 22 L C 2.602 179.469 176.870 -0.005 0.000 1.086 22 L CA 1.245 56.090 54.840 0.008 0.000 0.760 22 L CB -0.328 41.743 42.059 0.020 0.000 0.910 22 L HN 0.200 nan 8.230 nan 0.000 0.437 23 K N 0.086 120.483 120.400 -0.005 0.000 2.097 23 K HA -0.168 4.210 4.320 0.098 0.000 0.206 23 K C 1.630 178.221 176.600 -0.014 0.000 1.049 23 K CA 1.265 57.546 56.287 -0.010 0.000 0.933 23 K CB -0.046 32.448 32.500 -0.009 0.000 0.717 23 K HN 0.393 nan 8.250 nan 0.000 0.442 24 E N 0.427 120.620 120.200 -0.012 0.000 2.489 24 E HA 0.050 4.459 4.350 0.098 0.000 0.193 24 E C -0.352 176.236 176.600 -0.020 0.000 1.057 24 E CA -0.139 56.252 56.400 -0.015 0.000 0.866 24 E CB 0.193 29.887 29.700 -0.011 0.000 0.916 24 E HN 0.145 nan 8.360 nan 0.000 0.500 25 R N 0.137 120.623 120.500 -0.024 0.000 3.525 25 R HA -0.202 4.197 4.340 0.098 0.000 0.276 25 R C 0.708 176.988 176.300 -0.033 0.000 1.116 25 R CA 0.107 56.183 56.100 -0.040 0.000 0.745 25 R CB -2.032 28.235 30.300 -0.056 0.000 1.185 25 R HN 0.276 nan 8.270 nan 0.000 0.454 26 L N 0.244 121.460 121.223 -0.011 0.000 2.492 26 L HA 0.185 4.584 4.340 0.098 0.000 0.223 26 L C 1.272 178.154 176.870 0.021 0.000 1.132 26 L CA 0.708 55.551 54.840 0.004 0.000 0.850 26 L CB 0.089 42.155 42.059 0.011 0.000 0.966 26 L HN 0.311 nan 8.230 nan 0.000 0.454 27 I N -4.996 115.582 120.570 0.014 0.000 2.969 27 I HA 0.769 4.998 4.170 0.098 0.000 0.307 27 I C -0.376 175.729 176.117 -0.021 0.000 1.149 27 I CA -1.062 60.257 61.300 0.031 0.000 1.008 27 I CB 1.775 39.821 38.000 0.077 0.000 1.232 27 I HN -0.261 nan 8.210 nan 0.000 0.435 31 N N 0.272 119.075 118.700 0.172 0.000 2.442 31 N HA 0.598 5.397 4.740 0.098 0.000 0.274 31 N C -1.688 173.932 175.510 0.184 0.000 1.002 31 N CA -0.503 52.647 53.050 0.166 0.000 0.910 31 N CB 1.653 40.231 38.487 0.151 0.000 1.244 31 N HN 0.398 nan 8.380 nan 0.000 0.492 32 L N 2.943 124.287 121.223 0.203 0.000 2.346 32 L HA 0.598 4.997 4.340 0.098 0.000 0.276 32 L C -0.181 176.861 176.870 0.287 0.000 1.006 32 L CA -0.604 54.359 54.840 0.204 0.000 0.817 32 L CB 1.214 43.403 42.059 0.217 0.000 1.272 32 L HN 0.566 nan 8.230 nan 0.000 0.421 33 R N 1.841 122.449 120.500 0.180 0.000 2.643 33 R HA 0.498 4.896 4.340 0.098 0.000 0.269 33 R C -1.053 175.294 176.300 0.078 0.000 1.037 33 R CA -0.672 55.579 56.100 0.250 0.000 0.894 33 R CB 1.143 31.578 30.300 0.224 0.000 1.238 33 R HN 0.610 nan 8.270 nan 0.000 0.459 34 E N 2.452 122.746 120.200 0.157 0.000 2.392 34 E HA 0.206 4.615 4.350 0.098 0.000 0.256 34 E C -0.213 176.435 176.600 0.079 0.000 1.145 34 E CA -0.072 56.323 56.400 -0.008 0.000 0.929 34 E CB 0.626 30.420 29.700 0.156 0.000 0.998 34 E HN 0.702 nan 8.360 nan 0.000 0.442 35 H N -1.135 117.969 119.070 0.058 0.000 2.967 35 H HA 0.447 5.058 4.556 0.091 0.000 0.318 35 H C -1.017 174.349 175.328 0.063 0.000 1.375 35 H CA -1.184 54.916 56.048 0.086 0.000 1.132 35 H CB 1.035 30.867 29.762 0.116 0.000 1.848 35 H HN 0.345 nan 8.280 nan 0.000 0.524 36 R N 1.039 121.748 120.500 0.349 0.000 2.295 36 R HA 0.647 5.046 4.340 0.098 0.000 0.324 36 R C -0.792 175.646 176.300 0.229 0.000 0.968 36 R CA -0.647 55.565 56.100 0.186 0.000 0.837 36 R CB 1.994 32.380 30.300 0.143 0.000 1.133 36 R HN 0.644 nan 8.270 nan 0.000 0.450 37 A N 3.486 126.355 122.820 0.082 0.000 2.312 37 A HA 0.743 5.121 4.320 0.098 0.000 0.326 37 A C -1.041 176.390 177.584 -0.254 0.000 1.172 37 A CA -0.440 51.674 52.037 0.128 0.000 0.821 37 A CB 0.532 19.715 19.000 0.304 0.000 1.166 37 A HN 0.576 nan 8.150 nan 0.000 0.493 38 F N 1.292 121.273 119.950 0.052 0.000 2.529 38 F HA 0.667 5.250 4.527 0.092 0.000 0.320 38 F C -0.311 175.500 175.800 0.018 0.000 1.118 38 F CA -0.234 57.708 58.000 -0.096 0.000 0.915 38 F CB 1.903 40.849 39.000 -0.090 0.000 1.161 38 F HN 0.704 nan 8.300 nan 0.000 0.445 39 Y N -0.980 119.348 120.300 0.047 0.000 2.814 39 Y HA 0.544 5.151 4.550 0.094 0.000 0.348 39 Y C -1.918 173.993 175.900 0.020 0.000 1.245 39 Y CA -2.648 55.475 58.100 0.039 0.000 1.086 39 Y CB 0.402 38.913 38.460 0.086 0.000 1.373 39 Y HN 0.466 nan 8.280 nan 0.000 0.451 40 W N 2.215 123.742 121.300 0.379 0.000 2.238 40 W HA 0.410 5.130 4.660 0.101 0.000 0.321 40 W C -0.600 176.219 176.519 0.500 0.000 1.293 40 W CA 0.101 57.620 57.345 0.290 0.000 1.204 40 W CB 0.900 30.475 29.460 0.192 0.000 1.167 40 W HN 0.608 nan 8.180 nan 0.000 0.553 41 W N 4.908 126.408 121.300 0.333 0.000 3.216 41 W HA 0.201 4.924 4.660 0.104 0.000 0.335 41 W C -0.494 176.127 176.519 0.170 0.000 1.077 41 W CA -0.845 56.651 57.345 0.252 0.000 1.252 41 W CB 1.198 30.778 29.460 0.201 0.000 1.312 41 W HN 0.672 nan 8.180 nan 0.000 0.446 42 E N 3.409 123.323 120.200 -0.477 0.000 2.389 42 E HA -0.229 4.180 4.350 0.098 0.000 0.243 42 E C 0.961 177.505 176.600 -0.093 0.000 1.154 42 E CA 1.213 57.369 56.400 -0.407 0.000 0.723 42 E CB -1.353 28.040 29.700 -0.513 0.000 1.261 42 E HN 1.036 nan 8.360 nan 0.000 0.390 43 G N 0.093 108.912 108.800 0.030 0.000 2.234 43 G HA2 -0.356 3.663 3.960 0.098 0.000 0.235 43 G HA3 -0.356 3.663 3.960 0.098 0.000 0.235 43 G C 0.179 175.268 174.900 0.314 0.000 0.997 43 G CA 0.750 45.919 45.100 0.114 0.000 0.623 43 G HN 0.529 nan 8.290 nan 0.000 0.514 44 K N -0.487 120.122 120.400 0.347 0.000 2.509 44 K HA 0.806 5.185 4.320 0.098 0.000 0.266 44 K C -0.300 176.358 176.600 0.097 0.000 0.987 44 K CA -1.347 55.128 56.287 0.314 0.000 0.868 44 K CB 1.702 34.287 32.500 0.142 0.000 1.421 44 K HN 0.088 nan 8.250 nan 0.000 0.444 45 I N 1.854 122.237 120.570 -0.311 0.000 2.556 45 I HA 0.094 4.323 4.170 0.098 0.000 0.284 45 I C -0.036 175.944 176.117 -0.228 0.000 1.114 45 I CA 0.253 61.260 61.300 -0.489 0.000 1.418 45 I CB 0.639 38.239 38.000 -0.666 0.000 1.394 45 I HN 0.551 nan 8.210 nan 0.000 0.552 46 E N 5.442 125.479 120.200 -0.271 0.000 2.343 46 E HA 0.366 4.775 4.350 0.098 0.000 0.270 46 E C -1.150 175.162 176.600 -0.481 0.000 0.895 46 E CA -0.845 55.380 56.400 -0.291 0.000 0.767 46 E CB 2.860 32.413 29.700 -0.245 0.000 1.248 46 E HN 0.507 nan 8.360 nan 0.000 0.440 47 E N 1.694 121.613 120.200 -0.467 0.000 2.171 47 E HA 0.313 4.722 4.350 0.098 0.000 0.271 47 E C -1.535 174.763 176.600 -0.503 0.000 0.916 47 E CA -0.495 55.458 56.400 -0.745 0.000 0.774 47 E CB 1.188 30.451 29.700 -0.729 0.000 1.128 47 E HN 0.332 nan 8.360 nan 0.000 0.403 48 D N 2.620 122.740 120.400 -0.468 0.000 2.738 48 D HA 0.185 4.883 4.640 0.098 0.000 0.237 48 D C -1.097 175.115 176.300 -0.146 0.000 1.123 48 D CA -0.617 53.240 54.000 -0.239 0.000 0.856 48 D CB 1.643 42.351 40.800 -0.153 0.000 1.552 48 D HN 0.170 nan 8.370 nan 0.000 0.480 49 K N 1.935 122.277 120.400 -0.097 0.000 2.276 49 K HA 0.287 4.665 4.320 0.098 0.000 0.283 49 K C -0.566 175.976 176.600 -0.097 0.000 1.044 49 K CA -0.007 56.237 56.287 -0.072 0.000 0.944 49 K CB 0.692 33.167 32.500 -0.043 0.000 1.012 49 K HN 0.454 nan 8.250 nan 0.000 0.472 50 E N 1.807 121.888 120.200 -0.197 0.000 2.423 50 E HA 0.375 4.784 4.350 0.098 0.000 0.269 50 E C -1.407 174.819 176.600 -0.624 0.000 0.948 50 E CA -1.187 55.011 56.400 -0.337 0.000 0.802 50 E CB 2.346 31.897 29.700 -0.248 0.000 1.339 50 E HN 0.233 nan 8.360 nan 0.000 0.445 51 V N 1.086 120.640 119.914 -0.599 0.000 2.407 51 V HA 0.466 4.645 4.120 0.098 0.000 0.291 51 V C 0.087 175.957 176.094 -0.373 0.000 1.018 51 V CA -0.667 61.213 62.300 -0.700 0.000 0.842 51 V CB 1.439 32.640 31.823 -1.037 0.000 0.996 51 V HN 0.734 nan 8.190 nan 0.000 0.426 52 G N 3.323 111.987 108.800 -0.226 0.000 2.377 52 G HA2 0.672 4.691 3.960 0.098 0.000 0.299 52 G HA3 0.672 4.691 3.960 0.098 0.000 0.299 52 G C -0.382 174.589 174.900 0.117 0.000 1.150 52 G CA -0.113 45.048 45.100 0.102 0.000 0.847 52 G HN 1.100 nan 8.290 nan 0.000 0.501 53 A N 2.106 124.984 122.820 0.097 0.000 2.343 53 A HA 0.707 5.085 4.320 0.098 0.000 0.308 53 A C -0.468 177.271 177.584 0.259 0.000 1.092 53 A CA -0.595 51.558 52.037 0.194 0.000 0.751 53 A CB 0.981 20.152 19.000 0.285 0.000 1.203 53 A HN 0.642 nan 8.150 nan 0.000 0.452 54 I N 3.541 124.281 120.570 0.284 0.000 2.330 54 I HA 0.304 4.533 4.170 0.098 0.000 0.289 54 I C -0.677 175.574 176.117 0.223 0.000 1.001 54 I CA -0.182 61.290 61.300 0.287 0.000 1.193 54 I CB 1.140 39.279 38.000 0.232 0.000 1.345 54 I HN 0.495 nan 8.210 nan 0.000 0.461 55 L N 6.683 128.037 121.223 0.218 0.000 2.325 55 L HA 0.535 4.934 4.340 0.098 0.000 0.278 55 L C -0.471 176.513 176.870 0.191 0.000 1.023 55 L CA -0.894 54.064 54.840 0.197 0.000 0.811 55 L CB 1.374 43.549 42.059 0.194 0.000 1.249 55 L HN 0.469 nan 8.230 nan 0.000 0.431 56 K N 1.402 121.919 120.400 0.196 0.000 2.358 56 K HA 0.700 5.079 4.320 0.098 0.000 0.260 56 K C -0.521 176.179 176.600 0.166 0.000 0.956 56 K CA -0.351 56.060 56.287 0.208 0.000 0.834 56 K CB 2.273 34.952 32.500 0.298 0.000 1.102 56 K HN 0.547 nan 8.250 nan 0.000 0.431 57 T N 0.531 115.171 114.554 0.143 0.000 2.665 57 T HA 0.387 4.796 4.350 0.098 0.000 0.303 57 T C -1.199 173.556 174.700 0.091 0.000 1.334 57 T CA -0.894 61.264 62.100 0.097 0.000 1.011 57 T CB 0.843 69.773 68.868 0.104 0.000 1.573 57 T HN 0.516 nan 8.240 nan 0.000 0.492 58 R N 1.188 121.727 120.500 0.065 0.000 2.582 58 R HA 0.318 4.716 4.340 0.098 0.000 0.271 58 R C 1.073 177.428 176.300 0.091 0.000 1.078 58 R CA -0.262 55.875 56.100 0.062 0.000 1.127 58 R CB 0.451 30.771 30.300 0.033 0.000 1.038 58 R HN 0.711 nan 8.270 nan 0.000 0.500 59 E N 1.233 121.479 120.200 0.077 0.000 2.153 59 E HA -0.203 4.206 4.350 0.098 0.000 0.194 59 E C 1.212 177.885 176.600 0.123 0.000 0.988 59 E CA 1.492 57.943 56.400 0.085 0.000 0.811 59 E CB 0.050 29.779 29.700 0.048 0.000 0.746 59 E HN 0.647 nan 8.360 nan 0.000 0.466 60 D N 0.793 121.249 120.400 0.093 0.000 2.312 60 D HA -0.156 4.543 4.640 0.098 0.000 0.211 60 D C 1.641 178.002 176.300 0.103 0.000 0.964 60 D CA 0.659 54.713 54.000 0.090 0.000 0.877 60 D CB -0.055 40.777 40.800 0.053 0.000 0.924 60 D HN 0.265 nan 8.370 nan 0.000 0.515 61 L N -0.261 121.030 121.223 0.114 0.000 2.591 61 L HA 0.132 4.530 4.340 0.098 0.000 0.228 61 L C 2.188 179.145 176.870 0.146 0.000 1.133 61 L CA -0.430 54.468 54.840 0.096 0.000 0.880 61 L CB -0.307 41.794 42.059 0.070 0.000 1.033 61 L HN 0.176 nan 8.230 nan 0.000 0.450 62 W N 1.845 123.155 121.300 0.017 0.000 2.315 62 W HA -0.254 4.463 4.660 0.095 0.000 0.323 62 W C 1.937 178.467 176.519 0.018 0.000 1.233 62 W CA 1.562 58.920 57.345 0.021 0.000 1.267 62 W CB 0.104 29.577 29.460 0.022 0.000 1.160 62 W HN 0.170 nan 8.180 nan 0.000 0.474 63 E N 0.431 120.463 120.200 -0.282 0.000 2.058 63 E HA -0.287 4.121 4.350 0.098 0.000 0.194 63 E C 1.884 178.289 176.600 -0.326 0.000 0.997 63 E CA 1.976 58.116 56.400 -0.433 0.000 0.801 63 E CB -0.812 28.797 29.700 -0.152 0.000 0.746 63 E HN 0.573 nan 8.360 nan 0.000 0.450 64 E N 0.319 120.418 120.200 -0.169 0.000 2.077 64 E HA -0.177 4.232 4.350 0.098 0.000 0.193 64 E C 2.200 178.717 176.600 -0.139 0.000 0.989 64 E CA 0.681 57.009 56.400 -0.120 0.000 0.800 64 E CB -0.057 29.610 29.700 -0.056 0.000 0.746 64 E HN 0.076 nan 8.360 nan 0.000 0.452 65 L N 1.674 122.816 121.223 -0.135 0.000 2.046 65 L HA -0.161 4.237 4.340 0.098 0.000 0.208 65 L C 2.296 179.044 176.870 -0.204 0.000 1.077 65 L CA 1.998 56.778 54.840 -0.100 0.000 0.747 65 L CB -0.522 41.544 42.059 0.011 0.000 0.896 65 L HN 0.002 nan 8.230 nan 0.000 0.432 66 K N -0.837 119.271 120.400 -0.486 0.000 2.063 66 K HA -0.195 4.184 4.320 0.098 0.000 0.208 66 K C 1.936 178.347 176.600 -0.315 0.000 1.048 66 K CA 1.585 57.513 56.287 -0.597 0.000 0.928 66 K CB -0.066 31.708 32.500 -1.210 0.000 0.713 66 K HN 0.346 nan 8.250 nan 0.000 0.442 67 E N 0.463 120.500 120.200 -0.271 0.000 2.150 67 E HA -0.172 4.237 4.350 0.098 0.000 0.193 67 E C 2.076 178.619 176.600 -0.095 0.000 0.985 67 E CA 0.810 57.116 56.400 -0.157 0.000 0.814 67 E CB -0.093 29.526 29.700 -0.134 0.000 0.752 67 E HN 0.164 nan 8.360 nan 0.000 0.466 68 R N 1.085 121.533 120.500 -0.087 0.000 2.075 68 R HA 0.018 4.417 4.340 0.098 0.000 0.232 68 R C 2.254 178.550 176.300 -0.007 0.000 1.126 68 R CA 0.892 56.969 56.100 -0.039 0.000 0.963 68 R CB -0.637 29.645 30.300 -0.029 0.000 0.858 68 R HN 0.162 nan 8.270 nan 0.000 0.435 69 I N 0.392 120.959 120.570 -0.006 0.000 2.315 69 I HA -0.254 3.974 4.170 0.098 0.000 0.248 69 I C 1.942 178.098 176.117 0.066 0.000 1.117 69 I CA 1.325 62.660 61.300 0.060 0.000 1.404 69 I CB -0.214 37.828 38.000 0.070 0.000 1.071 69 I HN 0.147 nan 8.210 nan 0.000 0.419 70 K N 0.789 121.188 120.400 -0.003 0.000 2.103 70 K HA -0.201 4.177 4.320 0.098 0.000 0.207 70 K C 1.942 178.558 176.600 0.027 0.000 1.048 70 K CA 1.508 57.792 56.287 -0.005 0.000 0.930 70 K CB -0.120 32.353 32.500 -0.045 0.000 0.716 70 K HN 0.421 nan 8.250 nan 0.000 0.444 71 E N 0.564 120.774 120.200 0.017 0.000 2.072 71 E HA -0.099 4.310 4.350 0.098 0.000 0.190 71 E C 1.938 178.564 176.600 0.043 0.000 0.982 71 E CA 0.836 57.249 56.400 0.022 0.000 0.803 71 E CB 0.041 29.743 29.700 0.004 0.000 0.755 71 E HN 0.233 nan 8.360 nan 0.000 0.453 72 L N 0.028 121.284 121.223 0.055 0.000 2.375 72 L HA 0.059 4.458 4.340 0.098 0.000 0.215 72 L C 1.093 178.015 176.870 0.085 0.000 1.108 72 L CA -0.026 54.848 54.840 0.056 0.000 0.830 72 L CB -0.268 41.816 42.059 0.042 0.000 0.959 72 L HN 0.122 nan 8.230 nan 0.000 0.457 73 H N 2.169 121.267 119.070 0.048 0.000 2.928 73 H HA -0.002 4.612 4.556 0.097 0.000 0.338 73 H C -1.199 174.147 175.328 0.030 0.000 1.047 73 H CA -0.900 55.180 56.048 0.052 0.000 1.435 73 H CB 1.013 30.766 29.762 -0.015 0.000 1.428 73 H HN -0.102 nan 8.280 nan 0.000 0.590 74 P HA -0.162 nan 4.420 nan 0.000 0.221 74 P C -0.381 177.044 177.300 0.209 0.000 1.150 74 P CA 0.927 64.061 63.100 0.057 0.000 0.800 74 P CB 0.336 31.978 31.700 -0.097 0.000 0.787 75 Y N 1.207 121.727 120.300 0.367 0.000 2.359 75 Y HA 0.037 4.645 4.550 0.096 0.000 0.330 75 Y C 1.824 177.738 175.900 0.025 0.000 1.143 75 Y CA -0.861 57.304 58.100 0.108 0.000 1.318 75 Y CB -0.056 38.360 38.460 -0.073 0.000 1.234 75 Y HN -0.106 nan 8.280 nan 0.000 0.522 76 D N 1.362 121.872 120.400 0.183 0.000 2.144 76 D HA -0.091 4.608 4.640 0.098 0.000 0.200 76 D C -0.287 176.029 176.300 0.028 0.000 0.978 76 D CA 1.252 55.310 54.000 0.097 0.000 0.833 76 D CB 0.301 41.162 40.800 0.102 0.000 0.961 76 D HN 0.184 nan 8.370 nan 0.000 0.470 77 V N 2.714 122.612 119.914 -0.028 0.000 2.383 77 V HA 0.331 4.510 4.120 0.098 0.000 0.264 77 V C -2.151 173.823 176.094 -0.200 0.000 1.001 77 V CA -1.143 61.100 62.300 -0.094 0.000 0.828 77 V CB 1.074 32.854 31.823 -0.073 0.000 1.069 77 V HN 0.137 nan 8.190 nan 0.000 0.451 78 P HA 0.550 nan 4.420 nan 0.000 0.278 78 P C -0.567 176.546 177.300 -0.313 0.000 1.258 78 P CA -0.400 62.422 63.100 -0.462 0.000 0.811 78 P CB 1.862 32.853 31.700 -1.181 0.000 1.063 79 A N 2.027 124.678 122.820 -0.281 0.000 2.276 79 A HA 0.548 4.927 4.320 0.098 0.000 0.300 79 A C 0.115 177.628 177.584 -0.119 0.000 1.235 79 A CA -0.659 51.287 52.037 -0.152 0.000 0.867 79 A CB -0.458 18.472 19.000 -0.116 0.000 1.137 79 A HN 0.467 nan 8.150 nan 0.000 0.527 80 I N 4.467 125.033 120.570 -0.008 0.000 2.537 80 I HA 0.271 4.499 4.170 0.098 0.000 0.276 80 I C -0.935 175.340 176.117 0.262 0.000 1.063 80 I CA 0.047 61.411 61.300 0.108 0.000 1.144 80 I CB 0.793 38.843 38.000 0.083 0.000 1.252 80 I HN 0.489 nan 8.210 nan 0.000 0.480 81 I N 5.300 125.998 120.570 0.214 0.000 2.321 81 I HA 0.374 4.602 4.170 0.098 0.000 0.291 81 I C 0.355 176.502 176.117 0.050 0.000 0.998 81 I CA -0.458 60.934 61.300 0.154 0.000 1.227 81 I CB 1.341 39.436 38.000 0.157 0.000 1.368 81 I HN 0.512 nan 8.210 nan 0.000 0.466 82 R N 7.456 127.816 120.500 -0.233 0.000 2.265 82 R HA 0.550 4.949 4.340 0.098 0.000 0.319 82 R C -1.290 174.828 176.300 -0.303 0.000 1.006 82 R CA -0.487 55.300 56.100 -0.522 0.000 0.880 82 R CB 0.834 30.256 30.300 -1.463 0.000 1.077 82 R HN 0.495 nan 8.270 nan 0.000 0.454 83 I N 4.451 124.909 120.570 -0.186 0.000 2.411 83 I HA 0.209 4.438 4.170 0.098 0.000 0.284 83 I C -0.591 175.461 176.117 -0.110 0.000 1.012 83 I CA -0.886 60.340 61.300 -0.123 0.000 1.119 83 I CB 1.521 39.481 38.000 -0.066 0.000 1.261 83 I HN 0.641 nan 8.210 nan 0.000 0.448 84 D N 5.187 125.518 120.400 -0.115 0.000 2.414 84 D HA 0.138 4.837 4.640 0.098 0.000 0.242 84 D C 0.069 176.343 176.300 -0.043 0.000 1.129 84 D CA 0.040 53.991 54.000 -0.081 0.000 0.885 84 D CB 1.922 42.675 40.800 -0.078 0.000 1.198 84 D HN 0.075 nan 8.370 nan 0.000 0.437 85 V N 3.424 123.327 119.914 -0.018 0.000 2.406 85 V HA 0.006 4.184 4.120 0.098 0.000 0.272 85 V C 1.280 177.372 176.094 -0.002 0.000 1.043 85 V CA -0.302 61.996 62.300 -0.003 0.000 0.915 85 V CB 1.366 33.203 31.823 0.023 0.000 0.988 85 V HN 0.459 nan 8.190 nan 0.000 0.466 86 D N 2.570 122.965 120.400 -0.008 0.000 2.144 86 D HA -0.023 4.676 4.640 0.098 0.000 0.200 86 D C 0.356 176.657 176.300 0.003 0.000 0.978 86 D CA 1.396 55.392 54.000 -0.006 0.000 0.833 86 D CB 0.519 41.312 40.800 -0.012 0.000 0.961 86 D HN 0.638 nan 8.370 nan 0.000 0.470 87 D N -1.092 119.312 120.400 0.006 0.000 2.648 87 D HA 0.349 5.048 4.640 0.098 0.000 0.244 87 D C -1.795 174.516 176.300 0.018 0.000 1.244 87 D CA -0.627 53.381 54.000 0.014 0.000 0.772 87 D CB 2.403 43.208 40.800 0.008 0.000 1.379 87 D HN -0.182 nan 8.370 nan 0.000 0.428 88 V N 1.963 121.898 119.914 0.035 0.000 3.077 88 V HA 0.453 4.632 4.120 0.098 0.000 0.299 88 V C -1.379 174.753 176.094 0.063 0.000 1.276 88 V CA -0.886 61.439 62.300 0.041 0.000 0.993 88 V CB 2.098 33.974 31.823 0.088 0.000 1.076 88 V HN 0.742 nan 8.190 nan 0.000 0.434 89 N N 4.046 122.778 118.700 0.054 0.000 2.412 89 N HA 0.008 4.807 4.740 0.098 0.000 0.258 89 N C 0.645 176.230 175.510 0.125 0.000 1.236 89 N CA 0.468 53.562 53.050 0.073 0.000 0.882 89 N CB 0.931 39.451 38.487 0.056 0.000 1.066 89 N HN 0.826 nan 8.380 nan 0.000 0.465 90 E N 0.664 120.921 120.200 0.095 0.000 2.097 90 E HA -0.256 4.152 4.350 0.098 0.000 0.196 90 E C 0.998 177.670 176.600 0.120 0.000 1.000 90 E CA 1.805 58.263 56.400 0.098 0.000 0.804 90 E CB -0.024 29.715 29.700 0.066 0.000 0.740 90 E HN 0.777 nan 8.360 nan 0.000 0.454 91 D N 0.213 120.684 120.400 0.119 0.000 2.178 91 D HA -0.223 4.476 4.640 0.098 0.000 0.201 91 D C 1.878 178.283 176.300 0.175 0.000 0.980 91 D CA 0.975 55.048 54.000 0.121 0.000 0.842 91 D CB -0.647 40.208 40.800 0.091 0.000 0.948 91 D HN 0.310 nan 8.370 nan 0.000 0.472 92 Y N 0.762 121.120 120.300 0.096 0.000 2.220 92 Y HA -0.077 4.532 4.550 0.097 0.000 0.291 92 Y C 2.369 178.418 175.900 0.248 0.000 1.129 92 Y CA 0.875 59.066 58.100 0.151 0.000 1.161 92 Y CB -0.268 38.245 38.460 0.089 0.000 0.997 92 Y HN -0.046 nan 8.280 nan 0.000 0.522 93 L N 1.045 122.435 121.223 0.278 0.000 2.042 93 L HA -0.224 4.175 4.340 0.098 0.000 0.210 93 L C 2.103 179.025 176.870 0.087 0.000 1.076 93 L CA 1.939 56.886 54.840 0.178 0.000 0.749 93 L CB -0.698 41.452 42.059 0.152 0.000 0.893 93 L HN 0.123 nan 8.230 nan 0.000 0.432 94 K N -1.611 118.847 120.400 0.096 0.000 2.063 94 K HA -0.261 4.118 4.320 0.098 0.000 0.208 94 K C 1.931 178.561 176.600 0.051 0.000 1.048 94 K CA 1.996 58.321 56.287 0.063 0.000 0.928 94 K CB -0.619 31.926 32.500 0.075 0.000 0.713 94 K HN 0.527 nan 8.250 nan 0.000 0.442 95 W N 1.976 123.205 121.300 -0.118 0.000 2.355 95 W HA -0.176 4.542 4.660 0.097 0.000 0.309 95 W C 1.777 178.187 176.519 -0.181 0.000 1.206 95 W CA 1.112 58.362 57.345 -0.158 0.000 1.284 95 W CB -0.380 28.942 29.460 -0.230 0.000 1.145 95 W HN 0.023 nan 8.180 nan 0.000 0.502 96 L N 0.583 121.645 121.223 -0.268 0.000 2.083 96 L HA -0.190 4.208 4.340 0.098 0.000 0.209 96 L C 2.316 178.972 176.870 -0.357 0.000 1.083 96 L CA 1.988 56.540 54.840 -0.481 0.000 0.752 96 L CB -0.492 41.484 42.059 -0.138 0.000 0.899 96 L HN 0.087 nan 8.230 nan 0.000 0.433 97 I N -0.333 120.121 120.570 -0.192 0.000 2.315 97 I HA -0.250 3.979 4.170 0.098 0.000 0.248 97 I C 2.333 178.346 176.117 -0.174 0.000 1.117 97 I CA 1.236 62.455 61.300 -0.135 0.000 1.404 97 I CB -0.312 37.652 38.000 -0.060 0.000 1.071 97 I HN 0.311 nan 8.210 nan 0.000 0.419 98 E N 0.562 120.635 120.200 -0.210 0.000 2.106 98 E HA -0.191 4.217 4.350 0.098 0.000 0.192 98 E C 1.864 178.302 176.600 -0.270 0.000 0.984 98 E CA 0.828 57.110 56.400 -0.196 0.000 0.806 98 E CB -0.000 29.606 29.700 -0.156 0.000 0.750 98 E HN 0.399 nan 8.360 nan 0.000 0.458 99 E N 0.614 120.532 120.200 -0.470 0.000 2.358 99 E HA -0.033 4.376 4.350 0.098 0.000 0.195 99 E C 0.839 177.257 176.600 -0.303 0.000 1.010 99 E CA 0.593 56.708 56.400 -0.475 0.000 0.856 99 E CB 0.053 29.224 29.700 -0.882 0.000 0.795 99 E HN 0.290 nan 8.360 nan 0.000 0.504 100 T N 0.006 114.411 114.554 -0.249 0.000 2.902 100 T HA 0.318 4.726 4.350 0.098 0.000 0.280 100 T C 0.375 175.014 174.700 -0.101 0.000 0.992 100 T CA -1.047 60.963 62.100 -0.150 0.000 1.015 100 T CB 1.603 70.401 68.868 -0.116 0.000 1.044 100 T HN -0.009 nan 8.240 nan 0.000 0.520 101 K N 1.162 121.521 120.400 -0.068 0.000 2.518 101 K HA 0.122 4.500 4.320 0.098 0.000 0.276 101 K C -0.111 176.465 176.600 -0.041 0.000 0.974 101 K CA -0.216 56.042 56.287 -0.049 0.000 0.986 101 K CB 0.474 32.953 32.500 -0.034 0.000 0.901 101 K HN 0.514 nan 8.250 nan 0.000 0.497 102 K N 0.000 120.379 120.400 -0.035 0.000 2.780 102 K HA 0.000 4.379 4.320 0.098 0.000 0.191 102 K CA 0.000 56.270 56.287 -0.027 0.000 0.838 102 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543