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_D 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 0.000 176.330 176.300 0.051 0.000 1.140 1 M CA 0.000 55.345 55.300 0.075 0.000 0.988 1 M CB 0.000 32.675 32.600 0.126 0.000 1.302 2 I N -1.103 119.502 120.570 0.059 0.000 3.191 2 I HA 0.792 5.010 4.170 0.080 0.000 0.313 2 I C -1.594 174.556 176.117 0.055 0.000 1.193 2 I CA -1.172 60.138 61.300 0.018 0.000 0.968 2 I CB 2.425 40.400 38.000 -0.041 0.000 1.262 2 I HN 0.636 nan 8.210 nan 0.000 0.456 3 I N 3.406 123.991 120.570 0.026 0.000 2.433 3 I HA 0.509 4.727 4.170 0.080 0.000 0.292 3 I C -0.456 175.703 176.117 0.069 0.000 1.001 3 I CA -0.837 60.504 61.300 0.069 0.000 1.119 3 I CB 1.933 39.964 38.000 0.052 0.000 1.289 3 I HN 0.359 nan 8.210 nan 0.000 0.438 4 V N 7.163 127.165 119.914 0.146 0.000 2.487 4 V HA 0.329 4.497 4.120 0.080 0.000 0.298 4 V C -0.983 175.258 176.094 0.244 0.000 1.028 4 V CA -0.787 61.630 62.300 0.194 0.000 0.860 4 V CB 2.044 34.040 31.823 0.288 0.000 0.991 4 V HN 0.549 nan 8.190 nan 0.000 0.427 5 Y N 3.662 124.013 120.300 0.085 0.000 2.335 5 Y HA 0.726 5.320 4.550 0.072 0.000 0.338 5 Y C 0.068 176.002 175.900 0.056 0.000 0.977 5 Y CA -0.062 58.080 58.100 0.070 0.000 1.114 5 Y CB 1.927 40.413 38.460 0.043 0.000 1.182 5 Y HN 0.691 nan 8.280 nan 0.000 0.463 6 T N 3.479 117.722 114.554 -0.518 0.000 2.841 6 T HA 0.666 5.064 4.350 0.080 0.000 0.296 6 T C -1.097 173.170 174.700 -0.723 0.000 1.166 6 T CA -0.270 61.521 62.100 -0.516 0.000 1.007 6 T CB 1.237 69.925 68.868 -0.300 0.000 1.253 6 T HN 0.801 nan 8.240 nan 0.000 0.511 7 T N 0.344 114.551 114.554 -0.577 0.000 2.907 7 T HA 0.835 5.233 4.350 0.080 0.000 0.292 7 T C -1.322 173.034 174.700 -0.573 0.000 1.043 7 T CA -0.605 61.238 62.100 -0.429 0.000 1.003 7 T CB 1.181 69.986 68.868 -0.104 0.000 1.084 7 T HN 0.372 nan 8.240 nan 0.000 0.483 8 F N 1.245 121.076 119.950 -0.199 0.000 2.577 8 F HA 0.541 5.112 4.527 0.074 0.000 0.318 8 F C -1.640 173.941 175.800 -0.364 0.000 1.065 8 F CA -2.477 55.287 58.000 -0.394 0.000 0.929 8 F CB 2.319 41.057 39.000 -0.437 0.000 1.237 8 F HN 0.344 nan 8.300 nan 0.000 0.468 9 P HA -0.015 nan 4.420 nan 0.000 0.225 9 P C -0.761 176.476 177.300 -0.105 0.000 1.156 9 P CA 1.273 64.309 63.100 -0.105 0.000 0.787 9 P CB 0.247 31.877 31.700 -0.117 0.000 0.802 10 D N -4.031 116.280 120.400 -0.149 0.000 2.713 10 D HA 0.071 4.759 4.640 0.080 0.000 0.306 10 D C 0.175 176.345 176.300 -0.216 0.000 1.299 10 D CA -0.824 53.088 54.000 -0.148 0.000 0.823 10 D CB -0.465 40.313 40.800 -0.038 0.000 1.353 10 D HN -0.222 nan 8.370 nan 0.000 0.447 11 W N 0.092 121.331 121.300 -0.102 0.000 2.381 11 W HA 0.056 4.741 4.660 0.042 0.000 0.301 11 W C 2.260 178.675 176.519 -0.173 0.000 1.205 11 W CA 1.277 58.545 57.345 -0.128 0.000 1.285 11 W CB -0.035 29.372 29.460 -0.088 0.000 1.133 11 W HN 0.627 nan 8.180 nan 0.000 0.521 12 E N 0.453 120.701 120.200 0.080 0.000 2.070 12 E HA -0.272 4.126 4.350 0.080 0.000 0.197 12 E C 2.266 178.786 176.600 -0.133 0.000 1.004 12 E CA 2.277 58.666 56.400 -0.018 0.000 0.805 12 E CB -0.233 29.456 29.700 -0.017 0.000 0.744 12 E HN 0.252 nan 8.360 nan 0.000 0.451 13 S N 0.156 115.737 115.700 -0.198 0.000 2.387 13 S HA -0.010 4.508 4.470 0.080 0.000 0.226 13 S C 2.178 176.381 174.600 -0.660 0.000 1.026 13 S CA 0.800 58.811 58.200 -0.314 0.000 0.972 13 S CB -0.106 62.946 63.200 -0.247 0.000 0.814 13 S HN 0.367 nan 8.310 nan 0.000 0.477 14 A N 2.274 124.598 122.820 -0.825 0.000 1.877 14 A HA -0.085 4.284 4.320 0.080 0.000 0.216 14 A C 2.200 179.322 177.584 -0.769 0.000 1.186 14 A CA 1.485 52.665 52.037 -1.428 0.000 0.620 14 A CB -0.743 17.741 19.000 -0.860 0.000 0.822 14 A HN 0.653 nan 8.150 nan 0.000 0.443 15 E N -0.256 119.738 120.200 -0.344 0.000 2.077 15 E HA -0.220 4.178 4.350 0.080 0.000 0.193 15 E C 2.122 178.610 176.600 -0.187 0.000 0.989 15 E CA 1.208 57.511 56.400 -0.163 0.000 0.800 15 E CB -0.210 29.473 29.700 -0.028 0.000 0.746 15 E HN 0.562 nan 8.360 nan 0.000 0.452 16 K N 1.719 121.992 120.400 -0.212 0.000 2.032 16 K HA -0.155 4.213 4.320 0.080 0.000 0.209 16 K C 2.089 178.581 176.600 -0.179 0.000 1.048 16 K CA 1.366 57.553 56.287 -0.166 0.000 0.927 16 K CB -0.423 31.985 32.500 -0.154 0.000 0.712 16 K HN 0.036 nan 8.250 nan 0.000 0.441 17 V N 2.115 121.858 119.914 -0.285 0.000 2.261 17 V HA -0.231 3.938 4.120 0.080 0.000 0.246 17 V C 2.657 178.676 176.094 -0.124 0.000 1.047 17 V CA 1.830 64.008 62.300 -0.204 0.000 1.015 17 V CB -0.600 31.082 31.823 -0.235 0.000 0.642 17 V HN 0.392 nan 8.190 nan 0.000 0.446 18 V N -1.429 118.381 119.914 -0.172 0.000 2.407 18 V HA -0.240 3.928 4.120 0.080 0.000 0.248 18 V C 2.256 178.332 176.094 -0.029 0.000 1.055 18 V CA 1.980 64.249 62.300 -0.053 0.000 1.049 18 V CB -0.988 30.812 31.823 -0.038 0.000 0.662 18 V HN 0.470 nan 8.190 nan 0.000 0.455 19 K N 0.409 120.778 120.400 -0.052 0.000 2.097 19 K HA -0.101 4.267 4.320 0.080 0.000 0.206 19 K C 2.302 178.887 176.600 -0.024 0.000 1.049 19 K CA 1.918 58.188 56.287 -0.028 0.000 0.933 19 K CB -0.494 31.984 32.500 -0.036 0.000 0.717 19 K HN 0.586 nan 8.250 nan 0.000 0.442 20 T N 1.889 116.422 114.554 -0.036 0.000 2.821 20 T HA -0.053 4.346 4.350 0.080 0.000 0.267 20 T C 1.825 176.518 174.700 -0.013 0.000 1.046 20 T CA 0.892 62.976 62.100 -0.026 0.000 1.139 20 T CB -0.083 68.766 68.868 -0.033 0.000 0.871 20 T HN 0.112 nan 8.240 nan 0.000 0.454 21 L N 0.244 121.465 121.223 -0.003 0.000 2.141 21 L HA 0.027 4.415 4.340 0.080 0.000 0.209 21 L C 2.412 179.287 176.870 0.008 0.000 1.094 21 L CA 0.886 55.733 54.840 0.012 0.000 0.763 21 L CB -0.512 41.569 42.059 0.037 0.000 0.908 21 L HN 0.238 nan 8.230 nan 0.000 0.437 22 L N -0.368 120.859 121.223 0.008 0.000 2.072 22 L HA -0.183 4.205 4.340 0.080 0.000 0.205 22 L C 2.655 179.518 176.870 -0.011 0.000 1.079 22 L CA 1.311 56.153 54.840 0.004 0.000 0.752 22 L CB -0.260 41.809 42.059 0.016 0.000 0.906 22 L HN 0.190 nan 8.230 nan 0.000 0.436 23 K N -0.038 120.356 120.400 -0.010 0.000 2.097 23 K HA -0.165 4.203 4.320 0.080 0.000 0.206 23 K C 1.568 178.157 176.600 -0.018 0.000 1.049 23 K CA 1.217 57.495 56.287 -0.015 0.000 0.933 23 K CB -0.042 32.449 32.500 -0.015 0.000 0.717 23 K HN 0.376 nan 8.250 nan 0.000 0.442 24 E N 0.894 121.085 120.200 -0.016 0.000 2.494 24 E HA -0.019 4.379 4.350 0.080 0.000 0.193 24 E C -0.476 176.112 176.600 -0.021 0.000 1.074 24 E CA -0.084 56.306 56.400 -0.017 0.000 0.867 24 E CB 0.069 29.761 29.700 -0.013 0.000 0.924 24 E HN 0.208 nan 8.360 nan 0.000 0.502 25 R N -0.332 120.152 120.500 -0.026 0.000 3.641 25 R HA -0.220 4.169 4.340 0.080 0.000 0.286 25 R C 0.714 176.995 176.300 -0.031 0.000 1.153 25 R CA 0.570 56.646 56.100 -0.040 0.000 0.775 25 R CB -2.703 27.567 30.300 -0.050 0.000 1.215 25 R HN 0.302 nan 8.270 nan 0.000 0.474 26 L N 0.490 121.707 121.223 -0.011 0.000 2.509 26 L HA 0.282 4.670 4.340 0.080 0.000 0.222 26 L C 1.433 178.318 176.870 0.025 0.000 1.123 26 L CA 0.599 55.443 54.840 0.007 0.000 0.856 26 L CB 0.056 42.123 42.059 0.014 0.000 0.985 26 L HN 0.336 nan 8.230 nan 0.000 0.456 27 I N -4.602 115.978 120.570 0.016 0.000 2.969 27 I HA 0.776 4.994 4.170 0.080 0.000 0.307 27 I C -0.314 175.795 176.117 -0.013 0.000 1.149 27 I CA -1.049 60.272 61.300 0.035 0.000 1.008 27 I CB 1.774 39.821 38.000 0.078 0.000 1.232 27 I HN -0.240 nan 8.210 nan 0.000 0.435 31 N N 1.052 119.847 118.700 0.158 0.000 2.442 31 N HA 0.622 5.410 4.740 0.080 0.000 0.274 31 N C -1.225 174.382 175.510 0.161 0.000 1.002 31 N CA -0.183 52.959 53.050 0.153 0.000 0.910 31 N CB 1.469 40.041 38.487 0.142 0.000 1.244 31 N HN 0.584 nan 8.380 nan 0.000 0.492 32 L N 2.522 123.847 121.223 0.169 0.000 2.317 32 L HA 0.665 5.053 4.340 0.080 0.000 0.281 32 L C 0.289 177.269 176.870 0.184 0.000 1.024 32 L CA -0.914 54.004 54.840 0.129 0.000 0.810 32 L CB 1.314 43.442 42.059 0.116 0.000 1.240 32 L HN 0.424 nan 8.230 nan 0.000 0.427 33 R N 1.981 122.518 120.500 0.062 0.000 2.594 33 R HA 0.418 4.806 4.340 0.080 0.000 0.265 33 R C -1.245 175.044 176.300 -0.018 0.000 1.070 33 R CA -0.771 55.415 56.100 0.143 0.000 0.909 33 R CB 1.354 31.766 30.300 0.188 0.000 1.243 33 R HN 0.615 nan 8.270 nan 0.000 0.455 34 E N 3.078 123.311 120.200 0.056 0.000 2.392 34 E HA 0.192 4.590 4.350 0.080 0.000 0.259 34 E C -0.142 176.497 176.600 0.065 0.000 1.108 34 E CA -0.020 56.348 56.400 -0.053 0.000 0.916 34 E CB 0.586 30.356 29.700 0.118 0.000 0.989 34 E HN 0.712 nan 8.360 nan 0.000 0.432 35 H N -0.995 118.098 119.070 0.040 0.000 3.003 35 H HA 0.427 5.023 4.556 0.066 0.000 0.327 35 H C -1.010 174.347 175.328 0.048 0.000 1.353 35 H CA -1.193 54.898 56.048 0.072 0.000 1.142 35 H CB 1.086 30.909 29.762 0.100 0.000 1.864 35 H HN 0.337 nan 8.280 nan 0.000 0.529 36 R N 1.094 121.796 120.500 0.337 0.000 2.295 36 R HA 0.626 5.014 4.340 0.080 0.000 0.324 36 R C -0.755 175.632 176.300 0.146 0.000 0.968 36 R CA -0.595 55.598 56.100 0.154 0.000 0.837 36 R CB 1.907 32.270 30.300 0.105 0.000 1.133 36 R HN 0.639 nan 8.270 nan 0.000 0.450 37 A N 3.482 126.308 122.820 0.011 0.000 2.312 37 A HA 0.738 5.106 4.320 0.080 0.000 0.328 37 A C -1.027 176.388 177.584 -0.282 0.000 1.158 37 A CA -0.447 51.629 52.037 0.066 0.000 0.821 37 A CB 0.543 19.683 19.000 0.233 0.000 1.170 37 A HN 0.593 nan 8.150 nan 0.000 0.490 38 F N 1.641 121.700 119.950 0.181 0.000 2.539 38 F HA 0.579 5.147 4.527 0.069 0.000 0.328 38 F C -0.511 175.344 175.800 0.091 0.000 1.148 38 F CA -0.360 57.655 58.000 0.025 0.000 0.940 38 F CB 1.635 40.602 39.000 -0.055 0.000 1.194 38 F HN 0.649 nan 8.300 nan 0.000 0.438 39 Y N -0.862 119.447 120.300 0.014 0.000 2.638 39 Y HA 0.632 5.228 4.550 0.077 0.000 0.335 39 Y C -1.564 174.350 175.900 0.023 0.000 1.155 39 Y CA -2.711 55.401 58.100 0.021 0.000 1.046 39 Y CB 0.710 39.208 38.460 0.064 0.000 1.303 39 Y HN 0.494 nan 8.280 nan 0.000 0.460 40 W N 2.487 123.926 121.300 0.230 0.000 2.272 40 W HA 0.387 5.098 4.660 0.085 0.000 0.318 40 W C -0.721 176.008 176.519 0.350 0.000 1.255 40 W CA -0.096 57.349 57.345 0.167 0.000 1.200 40 W CB 0.925 30.459 29.460 0.122 0.000 1.170 40 W HN 0.595 nan 8.180 nan 0.000 0.549 41 W N 5.566 127.058 121.300 0.320 0.000 3.268 41 W HA 0.066 4.776 4.660 0.083 0.000 0.330 41 W C -0.628 175.986 176.519 0.159 0.000 1.074 41 W CA -0.716 56.754 57.345 0.209 0.000 1.263 41 W CB 1.255 30.817 29.460 0.170 0.000 1.250 41 W HN 0.433 nan 8.180 nan 0.000 0.425 42 E N 2.805 122.765 120.200 -0.401 0.000 2.210 42 E HA -0.205 4.193 4.350 0.080 0.000 0.201 42 E C 0.929 177.511 176.600 -0.030 0.000 1.339 42 E CA 1.860 58.094 56.400 -0.277 0.000 0.699 42 E CB -1.477 28.044 29.700 -0.297 0.000 1.126 42 E HN 1.057 nan 8.360 nan 0.000 0.355 43 G N -0.092 108.731 108.800 0.039 0.000 2.162 43 G HA2 -0.383 3.625 3.960 0.080 0.000 0.260 43 G HA3 -0.383 3.625 3.960 0.080 0.000 0.260 43 G C 0.212 175.317 174.900 0.342 0.000 0.976 43 G CA 0.977 46.154 45.100 0.128 0.000 0.655 43 G HN 0.467 nan 8.290 nan 0.000 0.533 44 K N 0.034 120.657 120.400 0.373 0.000 2.427 44 K HA 0.649 5.017 4.320 0.080 0.000 0.252 44 K C -0.180 176.440 176.600 0.033 0.000 0.931 44 K CA -1.261 55.158 56.287 0.220 0.000 0.793 44 K CB 1.068 33.635 32.500 0.112 0.000 1.211 44 K HN 0.069 nan 8.250 nan 0.000 0.426 45 I N 4.775 125.158 120.570 -0.311 0.000 2.329 45 I HA 0.050 4.268 4.170 0.080 0.000 0.295 45 I C 0.381 176.278 176.117 -0.367 0.000 1.109 45 I CA -0.118 60.837 61.300 -0.574 0.000 1.297 45 I CB 0.484 38.067 38.000 -0.696 0.000 1.433 45 I HN 0.446 nan 8.210 nan 0.000 0.509 46 E N 6.587 126.477 120.200 -0.517 0.000 2.343 46 E HA 0.177 4.575 4.350 0.080 0.000 0.269 46 E C -0.361 175.918 176.600 -0.535 0.000 1.047 46 E CA -0.168 55.896 56.400 -0.560 0.000 0.874 46 E CB 1.703 30.882 29.700 -0.869 0.000 1.033 46 E HN 0.503 nan 8.360 nan 0.000 0.409 47 E N 2.710 122.705 120.200 -0.341 0.000 2.220 47 E HA 0.206 4.604 4.350 0.080 0.000 0.256 47 E C -1.350 175.099 176.600 -0.252 0.000 0.881 47 E CA -0.452 55.710 56.400 -0.396 0.000 0.766 47 E CB 0.800 30.320 29.700 -0.298 0.000 1.187 47 E HN 0.292 nan 8.360 nan 0.000 0.419 48 D N 3.633 123.917 120.400 -0.194 0.000 2.756 48 D HA 0.233 4.921 4.640 0.080 0.000 0.226 48 D C -0.803 175.463 176.300 -0.056 0.000 1.186 48 D CA -0.671 53.295 54.000 -0.058 0.000 0.845 48 D CB 1.914 42.760 40.800 0.076 0.000 1.610 48 D HN 0.302 nan 8.370 nan 0.000 0.465 49 K N 1.296 121.672 120.400 -0.041 0.000 2.270 49 K HA 0.375 4.743 4.320 0.080 0.000 0.276 49 K C 0.098 176.652 176.600 -0.077 0.000 1.023 49 K CA -0.143 56.118 56.287 -0.043 0.000 0.955 49 K CB 1.432 33.920 32.500 -0.021 0.000 0.975 49 K HN 0.371 nan 8.250 nan 0.000 0.471 50 E N 0.548 120.628 120.200 -0.200 0.000 2.456 50 E HA 0.382 4.780 4.350 0.080 0.000 0.276 50 E C -1.396 174.858 176.600 -0.577 0.000 0.981 50 E CA -1.006 55.194 56.400 -0.333 0.000 0.814 50 E CB 2.297 31.811 29.700 -0.311 0.000 1.382 50 E HN 0.095 nan 8.360 nan 0.000 0.459 51 V N 1.212 120.797 119.914 -0.548 0.000 2.407 51 V HA 0.465 4.633 4.120 0.080 0.000 0.291 51 V C 0.148 176.019 176.094 -0.372 0.000 1.018 51 V CA -0.613 61.294 62.300 -0.655 0.000 0.842 51 V CB 1.373 32.611 31.823 -0.976 0.000 0.996 51 V HN 0.736 nan 8.190 nan 0.000 0.426 52 G N 3.363 111.994 108.800 -0.281 0.000 2.420 52 G HA2 0.664 4.673 3.960 0.080 0.000 0.284 52 G HA3 0.664 4.673 3.960 0.080 0.000 0.284 52 G C -0.374 174.553 174.900 0.046 0.000 1.177 52 G CA -0.052 45.041 45.100 -0.012 0.000 0.841 52 G HN 1.109 nan 8.290 nan 0.000 0.527 53 A N 1.569 124.393 122.820 0.007 0.000 2.359 53 A HA 0.683 5.051 4.320 0.080 0.000 0.303 53 A C -0.480 177.225 177.584 0.202 0.000 1.066 53 A CA -0.583 51.539 52.037 0.142 0.000 0.730 53 A CB 0.977 20.140 19.000 0.272 0.000 1.211 53 A HN 0.626 nan 8.150 nan 0.000 0.439 54 I N 3.586 124.308 120.570 0.254 0.000 2.312 54 I HA 0.306 4.524 4.170 0.080 0.000 0.290 54 I C -0.692 175.549 176.117 0.207 0.000 1.008 54 I CA -0.192 61.270 61.300 0.269 0.000 1.226 54 I CB 1.107 39.241 38.000 0.224 0.000 1.371 54 I HN 0.493 nan 8.210 nan 0.000 0.468 55 L N 7.000 128.344 121.223 0.202 0.000 2.317 55 L HA 0.543 4.931 4.340 0.080 0.000 0.281 55 L C -0.325 176.654 176.870 0.182 0.000 1.024 55 L CA -0.862 54.090 54.840 0.185 0.000 0.810 55 L CB 1.325 43.493 42.059 0.182 0.000 1.240 55 L HN 0.489 nan 8.230 nan 0.000 0.427 56 K N 1.888 122.402 120.400 0.191 0.000 2.358 56 K HA 0.670 5.038 4.320 0.080 0.000 0.260 56 K C -0.552 176.150 176.600 0.169 0.000 0.956 56 K CA -0.427 55.983 56.287 0.205 0.000 0.834 56 K CB 2.369 35.046 32.500 0.296 0.000 1.102 56 K HN 0.588 nan 8.250 nan 0.000 0.431 57 T N 0.838 115.479 114.554 0.146 0.000 2.645 57 T HA 0.350 4.748 4.350 0.080 0.000 0.300 57 T C -1.191 173.568 174.700 0.097 0.000 1.210 57 T CA -0.822 61.341 62.100 0.106 0.000 1.034 57 T CB 1.067 70.002 68.868 0.113 0.000 1.537 57 T HN 0.501 nan 8.240 nan 0.000 0.492 58 R N 1.065 121.610 120.500 0.075 0.000 2.500 58 R HA 0.377 4.766 4.340 0.080 0.000 0.275 58 R C 1.088 177.447 176.300 0.097 0.000 1.051 58 R CA -0.398 55.743 56.100 0.069 0.000 1.088 58 R CB 0.620 30.945 30.300 0.041 0.000 1.063 58 R HN 0.719 nan 8.270 nan 0.000 0.511 59 E N 1.231 121.479 120.200 0.080 0.000 2.077 59 E HA -0.215 4.183 4.350 0.080 0.000 0.193 59 E C 1.102 177.783 176.600 0.135 0.000 0.989 59 E CA 1.632 58.087 56.400 0.090 0.000 0.800 59 E CB 0.049 29.779 29.700 0.049 0.000 0.746 59 E HN 0.636 nan 8.360 nan 0.000 0.452 60 D N 0.519 120.978 120.400 0.098 0.000 2.371 60 D HA -0.145 4.543 4.640 0.080 0.000 0.221 60 D C 1.517 177.877 176.300 0.099 0.000 0.986 60 D CA 0.601 54.657 54.000 0.093 0.000 0.899 60 D CB 0.015 40.848 40.800 0.056 0.000 0.902 60 D HN 0.272 nan 8.370 nan 0.000 0.530 61 L N -0.665 120.631 121.223 0.120 0.000 2.640 61 L HA 0.164 4.552 4.340 0.080 0.000 0.230 61 L C 2.164 179.124 176.870 0.150 0.000 1.123 61 L CA -0.478 54.422 54.840 0.101 0.000 0.900 61 L CB -0.142 41.964 42.059 0.078 0.000 1.146 61 L HN 0.150 nan 8.230 nan 0.000 0.484 62 W N 1.987 123.299 121.300 0.019 0.000 2.317 62 W HA -0.254 4.454 4.660 0.079 0.000 0.318 62 W C 1.883 178.414 176.519 0.021 0.000 1.227 62 W CA 1.584 58.943 57.345 0.024 0.000 1.269 62 W CB 0.141 29.616 29.460 0.025 0.000 1.155 62 W HN 0.160 nan 8.180 nan 0.000 0.484 63 E N 0.425 120.468 120.200 -0.262 0.000 2.085 63 E HA -0.277 4.121 4.350 0.080 0.000 0.194 63 E C 1.883 178.303 176.600 -0.301 0.000 0.994 63 E CA 1.909 58.066 56.400 -0.406 0.000 0.801 63 E CB -0.788 28.820 29.700 -0.154 0.000 0.743 63 E HN 0.571 nan 8.360 nan 0.000 0.453 64 E N 0.312 120.419 120.200 -0.155 0.000 2.106 64 E HA -0.165 4.233 4.350 0.080 0.000 0.192 64 E C 2.162 178.689 176.600 -0.122 0.000 0.984 64 E CA 0.533 56.868 56.400 -0.109 0.000 0.806 64 E CB -0.018 29.652 29.700 -0.050 0.000 0.750 64 E HN 0.065 nan 8.360 nan 0.000 0.458 65 L N 1.652 122.804 121.223 -0.119 0.000 2.027 65 L HA -0.149 4.239 4.340 0.080 0.000 0.206 65 L C 2.293 179.060 176.870 -0.172 0.000 1.074 65 L CA 2.082 56.873 54.840 -0.081 0.000 0.745 65 L CB -0.583 41.493 42.059 0.028 0.000 0.898 65 L HN -0.005 nan 8.230 nan 0.000 0.433 66 K N -0.787 119.359 120.400 -0.423 0.000 2.032 66 K HA -0.209 4.159 4.320 0.080 0.000 0.209 66 K C 1.959 178.400 176.600 -0.265 0.000 1.048 66 K CA 1.736 57.722 56.287 -0.502 0.000 0.927 66 K CB -0.108 31.784 32.500 -1.013 0.000 0.712 66 K HN 0.329 nan 8.250 nan 0.000 0.441 67 E N 0.417 120.475 120.200 -0.237 0.000 2.106 67 E HA -0.184 4.214 4.350 0.080 0.000 0.192 67 E C 2.106 178.659 176.600 -0.080 0.000 0.984 67 E CA 0.922 57.239 56.400 -0.137 0.000 0.806 67 E CB -0.150 29.478 29.700 -0.121 0.000 0.750 67 E HN 0.196 nan 8.360 nan 0.000 0.458 68 R N 1.065 121.522 120.500 -0.072 0.000 2.092 68 R HA 0.020 4.408 4.340 0.080 0.000 0.231 68 R C 2.268 178.567 176.300 -0.001 0.000 1.119 68 R CA 0.830 56.911 56.100 -0.031 0.000 0.970 68 R CB -0.650 29.635 30.300 -0.024 0.000 0.864 68 R HN 0.162 nan 8.270 nan 0.000 0.440 69 I N 0.463 121.035 120.570 0.002 0.000 2.286 69 I HA -0.281 3.937 4.170 0.080 0.000 0.248 69 I C 2.022 178.188 176.117 0.082 0.000 1.115 69 I CA 1.398 62.738 61.300 0.066 0.000 1.392 69 I CB -0.210 37.835 38.000 0.075 0.000 1.065 69 I HN 0.169 nan 8.210 nan 0.000 0.418 70 K N 0.743 121.154 120.400 0.018 0.000 2.063 70 K HA -0.209 4.159 4.320 0.080 0.000 0.208 70 K C 1.947 178.572 176.600 0.041 0.000 1.048 70 K CA 1.609 57.907 56.287 0.018 0.000 0.928 70 K CB -0.160 32.325 32.500 -0.024 0.000 0.713 70 K HN 0.424 nan 8.250 nan 0.000 0.442 71 E N 0.574 120.788 120.200 0.024 0.000 2.106 71 E HA -0.129 4.269 4.350 0.080 0.000 0.192 71 E C 1.959 178.580 176.600 0.036 0.000 0.984 71 E CA 0.836 57.249 56.400 0.022 0.000 0.806 71 E CB 0.013 29.716 29.700 0.005 0.000 0.750 71 E HN 0.254 nan 8.360 nan 0.000 0.458 72 L N 0.152 121.403 121.223 0.047 0.000 2.307 72 L HA 0.038 4.426 4.340 0.080 0.000 0.211 72 L C 1.367 178.270 176.870 0.055 0.000 1.099 72 L CA 0.019 54.881 54.840 0.037 0.000 0.816 72 L CB -0.110 41.962 42.059 0.022 0.000 0.952 72 L HN 0.179 nan 8.230 nan 0.000 0.455 73 H N 2.584 121.674 119.070 0.034 0.000 2.964 73 H HA 0.016 4.620 4.556 0.079 0.000 0.328 73 H C -1.394 173.931 175.328 -0.006 0.000 1.030 73 H CA -1.143 54.922 56.048 0.029 0.000 1.445 73 H CB 1.464 31.216 29.762 -0.017 0.000 1.449 73 H HN -0.017 nan 8.280 nan 0.000 0.581 74 P HA -0.125 nan 4.420 nan 0.000 0.221 74 P C -0.057 177.342 177.300 0.166 0.000 1.150 74 P CA 0.821 63.945 63.100 0.040 0.000 0.800 74 P CB 0.255 31.884 31.700 -0.117 0.000 0.787 75 Y N 1.264 121.734 120.300 0.284 0.000 2.346 75 Y HA 0.054 4.651 4.550 0.077 0.000 0.330 75 Y C 1.723 177.592 175.900 -0.053 0.000 1.178 75 Y CA -0.712 57.383 58.100 -0.007 0.000 1.331 75 Y CB -0.048 38.278 38.460 -0.223 0.000 1.253 75 Y HN -0.167 nan 8.280 nan 0.000 0.529 76 D N 1.323 121.788 120.400 0.109 0.000 2.149 76 D HA -0.037 4.651 4.640 0.080 0.000 0.201 76 D C 0.025 176.344 176.300 0.032 0.000 0.972 76 D CA 1.254 55.297 54.000 0.072 0.000 0.835 76 D CB 0.239 41.096 40.800 0.095 0.000 0.966 76 D HN 0.197 nan 8.370 nan 0.000 0.476 77 V N 3.269 123.169 119.914 -0.023 0.000 2.313 77 V HA 0.236 4.404 4.120 0.080 0.000 0.262 77 V C -2.161 173.827 176.094 -0.175 0.000 1.011 77 V CA -1.179 61.095 62.300 -0.043 0.000 0.858 77 V CB 1.084 32.951 31.823 0.073 0.000 1.104 77 V HN 0.017 nan 8.190 nan 0.000 0.456 78 P HA 0.498 nan 4.420 nan 0.000 0.276 78 P C -0.479 176.655 177.300 -0.278 0.000 1.252 78 P CA -0.293 62.549 63.100 -0.430 0.000 0.802 78 P CB 1.762 32.861 31.700 -1.001 0.000 1.035 79 A N 2.284 124.946 122.820 -0.262 0.000 2.276 79 A HA 0.550 4.918 4.320 0.080 0.000 0.300 79 A C 0.131 177.656 177.584 -0.098 0.000 1.235 79 A CA -0.651 51.308 52.037 -0.130 0.000 0.867 79 A CB -0.420 18.518 19.000 -0.102 0.000 1.137 79 A HN 0.474 nan 8.150 nan 0.000 0.527 80 I N 4.569 125.148 120.570 0.016 0.000 2.623 80 I HA 0.259 4.478 4.170 0.080 0.000 0.275 80 I C -0.915 175.367 176.117 0.274 0.000 1.108 80 I CA 0.054 61.430 61.300 0.127 0.000 1.120 80 I CB 0.754 38.817 38.000 0.106 0.000 1.249 80 I HN 0.491 nan 8.210 nan 0.000 0.500 81 I N 5.123 125.824 120.570 0.218 0.000 2.321 81 I HA 0.373 4.591 4.170 0.080 0.000 0.291 81 I C 0.383 176.528 176.117 0.047 0.000 0.998 81 I CA -0.461 60.934 61.300 0.159 0.000 1.227 81 I CB 1.323 39.422 38.000 0.166 0.000 1.368 81 I HN 0.520 nan 8.210 nan 0.000 0.466 82 R N 7.511 127.882 120.500 -0.215 0.000 2.265 82 R HA 0.554 4.942 4.340 0.080 0.000 0.319 82 R C -1.315 174.807 176.300 -0.296 0.000 1.006 82 R CA -0.504 55.288 56.100 -0.513 0.000 0.880 82 R CB 0.892 30.333 30.300 -1.431 0.000 1.077 82 R HN 0.500 nan 8.270 nan 0.000 0.454 83 I N 4.194 124.649 120.570 -0.191 0.000 2.439 83 I HA 0.212 4.430 4.170 0.080 0.000 0.283 83 I C -0.721 175.328 176.117 -0.113 0.000 1.023 83 I CA -0.925 60.300 61.300 -0.124 0.000 1.100 83 I CB 1.446 39.406 38.000 -0.067 0.000 1.238 83 I HN 0.654 nan 8.210 nan 0.000 0.445 84 D N 4.775 125.104 120.400 -0.118 0.000 2.382 84 D HA 0.190 4.878 4.640 0.080 0.000 0.245 84 D C 0.047 176.320 176.300 -0.045 0.000 1.120 84 D CA 0.147 54.096 54.000 -0.085 0.000 0.890 84 D CB 1.479 42.230 40.800 -0.083 0.000 1.201 84 D HN 0.101 nan 8.370 nan 0.000 0.433 85 V N 3.424 123.326 119.914 -0.019 0.000 2.461 85 V HA 0.037 4.205 4.120 0.080 0.000 0.275 85 V C 1.078 177.171 176.094 -0.002 0.000 1.047 85 V CA -0.249 62.050 62.300 -0.003 0.000 0.955 85 V CB 1.457 33.294 31.823 0.023 0.000 0.988 85 V HN 0.526 nan 8.190 nan 0.000 0.471 86 D N 2.346 122.742 120.400 -0.007 0.000 2.183 86 D HA 0.004 4.693 4.640 0.080 0.000 0.203 86 D C 0.331 176.634 176.300 0.005 0.000 0.969 86 D CA 1.295 55.292 54.000 -0.004 0.000 0.842 86 D CB 0.529 41.323 40.800 -0.010 0.000 0.957 86 D HN 0.638 nan 8.370 nan 0.000 0.484 87 D N -1.004 119.401 120.400 0.008 0.000 2.648 87 D HA 0.349 5.037 4.640 0.080 0.000 0.244 87 D C -1.743 174.569 176.300 0.021 0.000 1.244 87 D CA -0.602 53.408 54.000 0.017 0.000 0.772 87 D CB 2.351 43.157 40.800 0.010 0.000 1.379 87 D HN -0.175 nan 8.370 nan 0.000 0.428 88 V N 1.687 121.624 119.914 0.038 0.000 3.204 88 V HA 0.482 4.650 4.120 0.080 0.000 0.298 88 V C -1.417 174.717 176.094 0.067 0.000 1.328 88 V CA -0.873 61.455 62.300 0.047 0.000 1.035 88 V CB 2.162 34.043 31.823 0.096 0.000 1.095 88 V HN 0.742 nan 8.190 nan 0.000 0.442 89 N N 3.351 122.090 118.700 0.065 0.000 2.492 89 N HA 0.075 4.863 4.740 0.080 0.000 0.262 89 N C 0.615 176.201 175.510 0.127 0.000 1.202 89 N CA 0.370 53.467 53.050 0.079 0.000 0.926 89 N CB 1.090 39.614 38.487 0.061 0.000 1.078 89 N HN 0.816 nan 8.380 nan 0.000 0.454 90 E N 1.240 121.496 120.200 0.094 0.000 2.070 90 E HA -0.248 4.151 4.350 0.080 0.000 0.197 90 E C 0.431 177.100 176.600 0.115 0.000 1.004 90 E CA 1.766 58.222 56.400 0.093 0.000 0.805 90 E CB -0.053 29.686 29.700 0.064 0.000 0.744 90 E HN 0.627 nan 8.360 nan 0.000 0.451 91 D N -0.260 120.209 120.400 0.115 0.000 2.178 91 D HA -0.158 4.530 4.640 0.080 0.000 0.201 91 D C 1.632 178.037 176.300 0.176 0.000 0.980 91 D CA 0.849 54.922 54.000 0.121 0.000 0.842 91 D CB -0.258 40.597 40.800 0.092 0.000 0.948 91 D HN 0.241 nan 8.370 nan 0.000 0.472 92 Y N 0.638 120.996 120.300 0.097 0.000 2.220 92 Y HA -0.092 4.507 4.550 0.081 0.000 0.291 92 Y C 2.063 178.102 175.900 0.232 0.000 1.129 92 Y CA 0.735 58.926 58.100 0.151 0.000 1.161 92 Y CB -0.184 38.325 38.460 0.081 0.000 0.997 92 Y HN -0.078 nan 8.280 nan 0.000 0.522 93 L N 1.192 122.567 121.223 0.253 0.000 2.083 93 L HA -0.165 4.223 4.340 0.080 0.000 0.209 93 L C 2.394 179.300 176.870 0.061 0.000 1.083 93 L CA 1.957 56.889 54.840 0.155 0.000 0.752 93 L CB -0.872 41.274 42.059 0.145 0.000 0.899 93 L HN 0.212 nan 8.230 nan 0.000 0.433 94 K N -1.472 118.975 120.400 0.080 0.000 2.026 94 K HA -0.281 4.087 4.320 0.080 0.000 0.208 94 K C 2.130 178.751 176.600 0.034 0.000 1.048 94 K CA 2.025 58.344 56.287 0.053 0.000 0.929 94 K CB -0.605 31.939 32.500 0.074 0.000 0.713 94 K HN 0.502 nan 8.250 nan 0.000 0.439 95 W N 1.642 122.856 121.300 -0.143 0.000 2.355 95 W HA -0.214 4.494 4.660 0.080 0.000 0.309 95 W C 1.784 178.171 176.519 -0.220 0.000 1.206 95 W CA 1.542 58.777 57.345 -0.183 0.000 1.284 95 W CB -0.416 28.898 29.460 -0.244 0.000 1.145 95 W HN 0.157 nan 8.180 nan 0.000 0.502 96 L N 0.517 121.577 121.223 -0.271 0.000 2.046 96 L HA -0.204 4.184 4.340 0.080 0.000 0.208 96 L C 2.363 179.037 176.870 -0.327 0.000 1.077 96 L CA 2.018 56.604 54.840 -0.424 0.000 0.747 96 L CB -0.544 41.419 42.059 -0.161 0.000 0.896 96 L HN 0.072 nan 8.230 nan 0.000 0.432 97 I N -0.463 119.997 120.570 -0.183 0.000 2.252 97 I HA -0.225 3.993 4.170 0.080 0.000 0.245 97 I C 2.477 178.489 176.117 -0.175 0.000 1.102 97 I CA 0.885 62.106 61.300 -0.130 0.000 1.385 97 I CB -0.443 37.520 38.000 -0.061 0.000 1.064 97 I HN 0.303 nan 8.210 nan 0.000 0.414 98 E N 0.856 120.929 120.200 -0.213 0.000 2.077 98 E HA -0.194 4.204 4.350 0.080 0.000 0.193 98 E C 1.529 177.957 176.600 -0.288 0.000 0.989 98 E CA 1.046 57.319 56.400 -0.211 0.000 0.800 98 E CB -0.224 29.362 29.700 -0.189 0.000 0.746 98 E HN 0.465 nan 8.360 nan 0.000 0.452 99 E N 0.854 120.762 120.200 -0.486 0.000 2.403 99 E HA 0.029 4.427 4.350 0.080 0.000 0.187 99 E C 0.281 176.689 176.600 -0.320 0.000 1.073 99 E CA 0.157 56.263 56.400 -0.489 0.000 0.888 99 E CB 0.140 29.310 29.700 -0.883 0.000 1.035 99 E HN 0.238 nan 8.360 nan 0.000 0.471 100 T N -2.500 111.917 114.554 -0.229 0.000 2.906 100 T HA 0.396 4.794 4.350 0.080 0.000 0.295 100 T C -0.021 174.622 174.700 -0.094 0.000 1.075 100 T CA -1.051 60.965 62.100 -0.140 0.000 1.005 100 T CB 1.879 70.681 68.868 -0.110 0.000 1.136 100 T HN -0.220 nan 8.240 nan 0.000 0.498 101 K N 2.609 122.971 120.400 -0.063 0.000 2.438 101 K HA -0.009 4.359 4.320 0.080 0.000 0.270 101 K C 0.450 177.026 176.600 -0.040 0.000 1.095 101 K CA 0.485 56.745 56.287 -0.045 0.000 1.174 101 K CB -0.123 32.360 32.500 -0.029 0.000 0.830 101 K HN 0.895 nan 8.250 nan 0.000 0.487 102 K N 0.000 120.376 120.400 -0.040 0.000 2.780 102 K HA 0.000 4.368 4.320 0.080 0.000 0.191 102 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 102 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543