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 3kih_1_B DATA FIRST_RESID 3 DATA SEQUENCE GWSNFKFLFL SPGGELYGVL NDKIYKGTPP THDNDNWLGR AKKIGDGGWN DATA SEQUENCE QFQFLFFDPN GYLYAVSKDK LYKAPPPQSD TDNWIARATE IGSGG 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 3 G C 0.000 174.958 174.900 0.097 0.000 0.946 3 G CA 0.000 45.054 45.100 -0.076 0.000 0.502 4 W N 1.419 122.860 121.300 0.235 0.000 2.392 4 W HA 0.070 4.728 4.660 -0.003 0.000 0.279 4 W C 2.207 178.864 176.519 0.230 0.000 1.225 4 W CA 1.251 58.724 57.345 0.214 0.000 1.233 4 W CB 0.024 29.456 29.460 -0.048 0.000 1.122 4 W HN 0.258 nan 8.180 nan 0.000 0.561 5 S N -0.070 115.838 115.700 0.347 0.000 2.489 5 S HA -0.117 4.352 4.470 -0.003 0.000 0.228 5 S C 1.022 175.741 174.600 0.199 0.000 0.995 5 S CA 0.934 59.270 58.200 0.227 0.000 0.934 5 S CB -0.436 62.852 63.200 0.147 0.000 0.771 5 S HN 0.404 nan 8.310 nan 0.000 0.522 6 N N 0.188 119.009 118.700 0.200 0.000 2.461 6 N HA 0.158 4.896 4.740 -0.003 0.000 0.188 6 N C -0.426 175.145 175.510 0.101 0.000 1.134 6 N CA 0.123 53.232 53.050 0.099 0.000 0.878 6 N CB 0.049 38.537 38.487 0.001 0.000 0.972 6 N HN 0.227 nan 8.380 nan 0.000 0.456 7 F N 0.983 120.993 119.950 0.101 0.000 2.389 7 F HA 0.195 4.721 4.527 -0.003 0.000 0.337 7 F C 1.663 177.512 175.800 0.081 0.000 1.112 7 F CA -0.248 57.834 58.000 0.136 0.000 1.192 7 F CB 1.092 40.214 39.000 0.202 0.000 1.185 7 F HN -0.201 nan 8.300 nan 0.000 0.552 8 K N 1.766 122.302 120.400 0.226 0.000 2.128 8 K HA 0.099 4.418 4.320 -0.003 0.000 0.202 8 K C -0.368 176.080 176.600 -0.254 0.000 1.050 8 K CA 0.909 57.167 56.287 -0.049 0.000 0.966 8 K CB 0.228 32.675 32.500 -0.090 0.000 0.759 8 K HN 0.376 nan 8.250 nan 0.000 0.454 9 F N 0.191 120.384 119.950 0.405 0.000 2.546 9 F HA 0.435 4.960 4.527 -0.003 0.000 0.320 9 F C -0.688 175.396 175.800 0.474 0.000 1.076 9 F CA -1.083 57.187 58.000 0.450 0.000 0.928 9 F CB 1.683 41.008 39.000 0.542 0.000 1.189 9 F HN -0.245 nan 8.300 nan 0.000 0.465 10 L N 5.071 126.649 121.223 0.591 0.000 2.555 10 L HA 0.594 4.932 4.340 -0.003 0.000 0.264 10 L C -1.471 175.594 176.870 0.326 0.000 0.972 10 L CA -0.436 54.565 54.840 0.267 0.000 0.876 10 L CB 0.902 42.949 42.059 -0.019 0.000 1.216 10 L HN 0.509 nan 8.230 nan 0.000 0.415 11 F N 2.803 122.854 119.950 0.168 0.000 2.745 11 F HA 0.803 5.328 4.527 -0.002 0.000 0.316 11 F C -1.972 173.951 175.800 0.206 0.000 1.155 11 F CA -1.313 56.791 58.000 0.173 0.000 0.937 11 F CB 1.347 40.484 39.000 0.228 0.000 1.361 11 F HN 0.112 nan 8.300 nan 0.000 0.472 12 L N 2.217 123.626 121.223 0.310 0.000 2.365 12 L HA 0.620 4.958 4.340 -0.003 0.000 0.273 12 L C 0.006 176.965 176.870 0.150 0.000 1.000 12 L CA -0.904 54.030 54.840 0.157 0.000 0.819 12 L CB 2.253 44.363 42.059 0.084 0.000 1.284 12 L HN 0.959 nan 8.230 nan 0.000 0.418 13 S N 2.481 118.123 115.700 -0.097 0.000 2.632 13 S HA 0.414 4.883 4.470 -0.003 0.000 0.267 13 S C -1.796 172.641 174.600 -0.271 0.000 1.276 13 S CA -0.987 56.831 58.200 -0.636 0.000 0.998 13 S CB 1.047 63.686 63.200 -0.934 0.000 0.953 13 S HN 0.550 nan 8.310 nan 0.000 0.547 14 P HA 0.197 nan 4.420 nan 0.000 0.249 14 P C 0.803 178.048 177.300 -0.092 0.000 1.229 14 P CA 0.379 63.418 63.100 -0.102 0.000 0.788 14 P CB -0.489 31.183 31.700 -0.048 0.000 1.072 15 G N -0.358 108.364 108.800 -0.130 0.000 3.371 15 G HA2 0.329 4.288 3.960 -0.003 0.000 0.248 15 G HA3 0.329 4.288 3.960 -0.003 0.000 0.248 15 G C 1.149 176.020 174.900 -0.047 0.000 1.161 15 G CA 0.189 45.244 45.100 -0.073 0.000 0.796 15 G HN 0.342 nan 8.290 nan 0.000 0.539 16 G N 0.096 108.868 108.800 -0.046 0.000 2.184 16 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.264 16 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.264 16 G C 0.259 175.158 174.900 -0.002 0.000 0.975 16 G CA 0.342 45.430 45.100 -0.021 0.000 0.642 16 G HN 0.575 nan 8.290 nan 0.000 0.536 17 E N -0.064 120.142 120.200 0.010 0.000 2.354 17 E HA 0.466 4.814 4.350 -0.003 0.000 0.269 17 E C -0.070 176.580 176.600 0.084 0.000 1.036 17 E CA -0.729 55.692 56.400 0.036 0.000 0.876 17 E CB 1.948 31.646 29.700 -0.004 0.000 1.009 17 E HN 0.269 nan 8.360 nan 0.000 0.416 18 L N 3.450 124.725 121.223 0.086 0.000 2.276 18 L HA 0.238 4.576 4.340 -0.003 0.000 0.286 18 L C -1.345 175.572 176.870 0.079 0.000 1.061 18 L CA -0.269 54.594 54.840 0.038 0.000 0.807 18 L CB 0.109 42.084 42.059 -0.140 0.000 1.177 18 L HN 0.344 nan 8.230 nan 0.000 0.429 19 Y N 3.125 123.284 120.300 -0.234 0.000 2.387 19 Y HA 0.763 5.312 4.550 -0.002 0.000 0.330 19 Y C 0.733 176.488 175.900 -0.241 0.000 1.133 19 Y CA -0.366 57.561 58.100 -0.288 0.000 1.152 19 Y CB 2.204 40.217 38.460 -0.746 0.000 1.215 19 Y HN 0.687 nan 8.280 nan 0.000 0.466 20 G N 0.944 109.923 108.800 0.299 0.000 2.753 20 G HA2 0.517 4.475 3.960 -0.003 0.000 0.295 20 G HA3 0.517 4.475 3.960 -0.003 0.000 0.295 20 G C -2.222 173.100 174.900 0.702 0.000 1.437 20 G CA -0.632 44.806 45.100 0.564 0.000 1.094 20 G HN 0.438 nan 8.290 nan 0.000 0.540 21 V N 2.706 123.061 119.914 0.736 0.000 2.328 21 V HA 0.612 4.731 4.120 -0.003 0.000 0.278 21 V C -0.564 175.731 176.094 0.336 0.000 1.021 21 V CA -0.658 61.951 62.300 0.516 0.000 0.838 21 V CB 1.113 33.342 31.823 0.677 0.000 0.999 21 V HN 0.683 nan 8.190 nan 0.000 0.447 22 L N 5.155 126.460 121.223 0.138 0.000 2.441 22 L HA 0.552 4.891 4.340 -0.003 0.000 0.270 22 L C 0.205 177.086 176.870 0.018 0.000 0.973 22 L CA 0.114 54.873 54.840 -0.136 0.000 0.842 22 L CB 1.272 42.997 42.059 -0.557 0.000 1.239 22 L HN 0.749 nan 8.230 nan 0.000 0.406 23 N N 3.863 122.566 118.700 0.005 0.000 2.714 23 N HA -0.254 4.484 4.740 -0.003 0.000 0.252 23 N C 0.108 175.664 175.510 0.077 0.000 1.014 23 N CA 0.854 53.923 53.050 0.033 0.000 0.735 23 N CB -0.711 37.779 38.487 0.006 0.000 0.924 23 N HN 0.921 nan 8.380 nan 0.000 0.540 24 D N -2.039 118.441 120.400 0.133 0.000 2.792 24 D HA -0.176 4.462 4.640 -0.003 0.000 0.192 24 D C -0.513 175.955 176.300 0.280 0.000 1.007 24 D CA 1.833 55.950 54.000 0.196 0.000 1.020 24 D CB -0.395 40.474 40.800 0.115 0.000 1.089 24 D HN 0.637 nan 8.370 nan 0.000 0.438 25 K N 0.425 120.900 120.400 0.124 0.000 2.095 25 K HA 0.661 4.980 4.320 -0.003 0.000 0.252 25 K C -0.015 176.405 176.600 -0.300 0.000 0.977 25 K CA -0.707 55.531 56.287 -0.082 0.000 0.900 25 K CB 2.119 34.455 32.500 -0.274 0.000 1.060 25 K HN 0.218 nan 8.250 nan 0.000 0.449 26 I N 1.968 122.124 120.570 -0.690 0.000 2.465 26 I HA 0.363 4.531 4.170 -0.003 0.000 0.291 26 I C -1.548 174.180 176.117 -0.649 0.000 1.014 26 I CA -0.740 60.167 61.300 -0.655 0.000 1.093 26 I CB 0.836 38.169 38.000 -1.112 0.000 1.267 26 I HN 0.535 nan 8.210 nan 0.000 0.431 27 Y N 5.792 126.054 120.300 -0.064 0.000 2.598 27 Y HA 0.626 5.175 4.550 -0.002 0.000 0.340 27 Y C -0.575 175.242 175.900 -0.138 0.000 1.038 27 Y CA -0.775 57.263 58.100 -0.104 0.000 1.100 27 Y CB 1.792 40.213 38.460 -0.065 0.000 1.281 27 Y HN 0.423 nan 8.280 nan 0.000 0.488 28 K N -0.045 120.263 120.400 -0.153 0.000 2.536 28 K HA 0.949 5.267 4.320 -0.003 0.000 0.269 28 K C -1.094 175.345 176.600 -0.268 0.000 0.965 28 K CA -1.035 55.060 56.287 -0.319 0.000 0.860 28 K CB 2.626 34.589 32.500 -0.894 0.000 1.423 28 K HN 0.953 nan 8.250 nan 0.000 0.438 29 G N 0.451 109.209 108.800 -0.071 0.000 2.361 29 G HA2 0.287 4.245 3.960 -0.003 0.000 0.299 29 G HA3 0.287 4.245 3.960 -0.003 0.000 0.299 29 G C -0.973 174.062 174.900 0.226 0.000 1.544 29 G CA -0.439 44.635 45.100 -0.043 0.000 0.860 29 G HN 0.872 nan 8.290 nan 0.000 0.610 30 T N 0.348 114.979 114.554 0.129 0.000 2.932 30 T HA 0.516 4.865 4.350 -0.003 0.000 0.312 30 T C -2.193 172.658 174.700 0.252 0.000 1.071 30 T CA -0.776 61.404 62.100 0.133 0.000 1.128 30 T CB 1.054 69.957 68.868 0.059 0.000 0.984 30 T HN 0.318 nan 8.240 nan 0.000 0.549 31 P HA 0.251 nan 4.420 nan 0.000 0.269 31 P C -2.411 174.907 177.300 0.029 0.000 1.215 31 P CA -1.208 61.887 63.100 -0.008 0.000 0.780 31 P CB -0.712 30.923 31.700 -0.108 0.000 0.898 32 P HA 0.099 nan 4.420 nan 0.000 0.275 32 P C 0.604 177.826 177.300 -0.131 0.000 1.228 32 P CA 0.019 63.091 63.100 -0.047 0.000 0.786 32 P CB 0.281 31.966 31.700 -0.025 0.000 0.927 33 T N -1.779 112.659 114.554 -0.193 0.000 3.042 33 T HA 0.086 4.434 4.350 -0.003 0.000 0.245 33 T C 0.549 175.229 174.700 -0.033 0.000 1.029 33 T CA 0.374 62.424 62.100 -0.084 0.000 1.120 33 T CB -0.708 68.181 68.868 0.034 0.000 0.917 33 T HN 0.615 nan 8.240 nan 0.000 0.467 34 H N 0.713 119.795 119.070 0.020 0.000 2.737 34 H HA 0.630 5.185 4.556 -0.002 0.000 0.358 34 H C 0.636 175.984 175.328 0.034 0.000 1.187 34 H CA -0.671 55.389 56.048 0.019 0.000 1.221 34 H CB 0.744 30.520 29.762 0.023 0.000 1.799 34 H HN -0.062 nan 8.280 nan 0.000 0.568 35 D N 0.368 120.859 120.400 0.152 0.000 2.219 35 D HA -0.205 4.433 4.640 -0.003 0.000 0.205 35 D C 0.986 177.372 176.300 0.143 0.000 0.970 35 D CA 1.228 55.291 54.000 0.106 0.000 0.851 35 D CB -0.352 40.500 40.800 0.087 0.000 0.943 35 D HN 0.694 nan 8.370 nan 0.000 0.488 36 N N 0.340 119.177 118.700 0.229 0.000 2.373 36 N HA -0.099 4.640 4.740 -0.003 0.000 0.181 36 N C -0.006 175.637 175.510 0.221 0.000 1.082 36 N CA -0.136 53.040 53.050 0.210 0.000 0.885 36 N CB -0.404 38.184 38.487 0.167 0.000 0.977 36 N HN -0.065 nan 8.380 nan 0.000 0.462 37 D N 1.272 121.782 120.400 0.184 0.000 2.533 37 D HA -0.112 4.527 4.640 -0.003 0.000 0.236 37 D C -0.658 175.706 176.300 0.107 0.000 1.137 37 D CA 0.270 54.284 54.000 0.024 0.000 0.867 37 D CB 0.151 40.747 40.800 -0.340 0.000 1.170 37 D HN 0.186 nan 8.370 nan 0.000 0.474 38 N N 4.396 123.155 118.700 0.098 0.000 2.801 38 N HA 0.022 4.761 4.740 -0.003 0.000 0.235 38 N C 0.520 176.081 175.510 0.085 0.000 1.069 38 N CA -0.569 52.532 53.050 0.085 0.000 0.946 38 N CB -0.248 38.257 38.487 0.029 0.000 1.212 38 N HN 0.566 nan 8.380 nan 0.000 0.509 39 W N 4.567 125.864 121.300 -0.004 0.000 2.355 39 W HA -0.074 4.584 4.660 -0.003 0.000 0.309 39 W C 1.508 177.973 176.519 -0.089 0.000 1.206 39 W CA 1.101 58.449 57.345 0.005 0.000 1.284 39 W CB -0.100 29.475 29.460 0.193 0.000 1.145 39 W HN 0.491 nan 8.180 nan 0.000 0.502 40 L N 0.205 121.395 121.223 -0.055 0.000 2.042 40 L HA -0.166 4.173 4.340 -0.003 0.000 0.210 40 L C 2.432 179.067 176.870 -0.392 0.000 1.076 40 L CA 1.868 56.501 54.840 -0.345 0.000 0.749 40 L CB -1.410 40.483 42.059 -0.278 0.000 0.893 40 L HN 0.252 nan 8.230 nan 0.000 0.432 41 G N -0.203 108.456 108.800 -0.235 0.000 2.509 41 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.218 41 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.218 41 G C 1.510 176.295 174.900 -0.193 0.000 1.124 41 G CA 0.564 45.556 45.100 -0.180 0.000 0.776 41 G HN 0.532 nan 8.290 nan 0.000 0.547 42 R N -0.759 119.583 120.500 -0.263 0.000 2.437 42 R HA 0.610 4.949 4.340 -0.003 0.000 0.257 42 R C 0.886 176.954 176.300 -0.386 0.000 0.927 42 R CA 0.271 56.218 56.100 -0.255 0.000 1.078 42 R CB 0.186 30.384 30.300 -0.171 0.000 1.161 42 R HN 0.100 nan 8.270 nan 0.000 0.529 43 A N 2.183 124.627 122.820 -0.625 0.000 2.445 43 A HA 0.153 4.472 4.320 -0.003 0.000 0.242 43 A C -0.443 176.939 177.584 -0.338 0.000 1.075 43 A CA -0.239 51.357 52.037 -0.735 0.000 0.777 43 A CB 0.390 18.619 19.000 -1.285 0.000 1.013 43 A HN 0.346 nan 8.150 nan 0.000 0.493 44 K N 1.650 121.899 120.400 -0.251 0.000 2.258 44 K HA 0.184 4.503 4.320 -0.003 0.000 0.284 44 K C -0.106 176.460 176.600 -0.057 0.000 1.051 44 K CA -0.312 55.898 56.287 -0.127 0.000 0.923 44 K CB 0.454 32.877 32.500 -0.128 0.000 1.046 44 K HN 0.641 nan 8.250 nan 0.000 0.474 45 K N 5.827 126.225 120.400 -0.003 0.000 2.349 45 K HA 0.085 4.404 4.320 -0.003 0.000 0.289 45 K C 0.548 177.053 176.600 -0.157 0.000 1.064 45 K CA -0.087 56.117 56.287 -0.139 0.000 0.947 45 K CB 0.182 32.617 32.500 -0.108 0.000 1.007 45 K HN 0.680 nan 8.250 nan 0.000 0.478 46 I N 0.786 121.221 120.570 -0.225 0.000 3.936 46 I HA 0.440 4.609 4.170 -0.003 0.000 0.330 46 I C 0.204 176.250 176.117 -0.118 0.000 1.509 46 I CA -0.758 60.460 61.300 -0.137 0.000 1.126 46 I CB 1.049 38.978 38.000 -0.118 0.000 1.115 46 I HN 0.527 nan 8.210 nan 0.000 0.424 47 G N 0.603 109.303 108.800 -0.167 0.000 2.682 47 G HA2 0.187 4.145 3.960 -0.003 0.000 0.300 47 G HA3 0.187 4.145 3.960 -0.003 0.000 0.300 47 G C -1.224 173.730 174.900 0.090 0.000 1.396 47 G CA -0.270 44.887 45.100 0.095 0.000 1.104 47 G HN 0.034 nan 8.290 nan 0.000 0.587 48 D N 0.671 121.207 120.400 0.227 0.000 2.423 48 D HA 0.336 4.975 4.640 -0.003 0.000 0.208 48 D C 1.088 177.486 176.300 0.162 0.000 1.068 48 D CA 1.089 55.155 54.000 0.111 0.000 0.860 48 D CB 0.749 41.587 40.800 0.063 0.000 0.992 48 D HN 0.807 nan 8.370 nan 0.000 0.504 49 G N -2.106 106.843 108.800 0.249 0.000 2.759 49 G HA2 0.485 4.444 3.960 -0.003 0.000 0.297 49 G HA3 0.485 4.444 3.960 -0.003 0.000 0.297 49 G C 0.368 175.278 174.900 0.016 0.000 1.434 49 G CA -0.229 44.959 45.100 0.148 0.000 0.980 49 G HN 0.309 nan 8.290 nan 0.000 0.531 50 G N -0.497 108.283 108.800 -0.033 0.000 2.163 50 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.213 50 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.213 50 G C 0.795 175.469 174.900 -0.376 0.000 0.991 50 G CA 0.549 45.500 45.100 -0.248 0.000 0.653 50 G HN 0.682 nan 8.290 nan 0.000 0.518 51 W N 0.807 122.141 121.300 0.057 0.000 2.770 51 W HA 0.249 4.910 4.660 0.000 0.000 0.256 51 W C 2.049 178.705 176.519 0.229 0.000 1.291 51 W CA 0.767 58.240 57.345 0.213 0.000 1.396 51 W CB -0.117 29.494 29.460 0.251 0.000 1.114 51 W HN 0.244 nan 8.180 nan 0.000 0.637 52 N N 0.889 119.743 118.700 0.257 0.000 2.396 52 N HA -0.172 4.567 4.740 -0.003 0.000 0.180 52 N C 1.784 177.347 175.510 0.088 0.000 1.028 52 N CA 1.421 54.594 53.050 0.206 0.000 0.893 52 N CB -0.192 38.369 38.487 0.123 0.000 0.967 52 N HN 0.487 nan 8.380 nan 0.000 0.440 53 Q N -0.014 119.712 119.800 -0.124 0.000 2.248 53 Q HA -0.111 4.227 4.340 -0.003 0.000 0.208 53 Q C 0.012 175.924 176.000 -0.147 0.000 0.984 53 Q CA 0.880 56.544 55.803 -0.230 0.000 0.875 53 Q CB -0.391 28.080 28.738 -0.445 0.000 0.910 53 Q HN 0.096 nan 8.270 nan 0.000 0.433 54 F N 1.252 121.319 119.950 0.195 0.000 2.459 54 F HA 0.094 4.619 4.527 -0.004 0.000 0.346 54 F C 1.540 177.538 175.800 0.331 0.000 1.128 54 F CA -0.043 58.094 58.000 0.229 0.000 1.268 54 F CB 0.784 39.876 39.000 0.154 0.000 1.161 54 F HN 0.079 nan 8.300 nan 0.000 0.583 55 Q N 0.794 120.843 119.800 0.415 0.000 2.423 55 Q HA 0.257 4.596 4.340 -0.003 0.000 0.231 55 Q C -0.893 175.026 176.000 -0.134 0.000 0.894 55 Q CA 0.474 56.323 55.803 0.076 0.000 0.938 55 Q CB 0.444 29.056 28.738 -0.209 0.000 1.079 55 Q HN 0.517 nan 8.270 nan 0.000 0.552 56 F N 0.417 120.602 119.950 0.391 0.000 2.576 56 F HA 0.592 5.116 4.527 -0.004 0.000 0.313 56 F C -0.975 174.684 175.800 -0.235 0.000 1.078 56 F CA -1.164 56.980 58.000 0.240 0.000 0.921 56 F CB 2.046 41.241 39.000 0.326 0.000 1.232 56 F HN -0.102 nan 8.300 nan 0.000 0.459 57 L N 4.650 125.654 121.223 -0.365 0.000 2.661 57 L HA 0.652 4.990 4.340 -0.003 0.000 0.263 57 L C -1.715 174.555 176.870 -1.000 0.000 0.956 57 L CA -0.545 53.764 54.840 -0.885 0.000 0.918 57 L CB 1.125 42.384 42.059 -1.333 0.000 1.280 57 L HN 0.515 nan 8.230 nan 0.000 0.416 58 F N 2.126 121.617 119.950 -0.764 0.000 2.686 58 F HA 0.730 5.255 4.527 -0.003 0.000 0.311 58 F C -1.432 174.194 175.800 -0.291 0.000 1.128 58 F CA -1.363 56.278 58.000 -0.598 0.000 0.946 58 F CB 0.922 39.744 39.000 -0.297 0.000 1.336 58 F HN 0.157 nan 8.300 nan 0.000 0.457 59 F N 1.401 121.461 119.950 0.183 0.000 2.399 59 F HA 0.407 4.934 4.527 -0.001 0.000 0.328 59 F C 0.360 176.330 175.800 0.283 0.000 1.084 59 F CA -0.175 57.955 58.000 0.217 0.000 1.053 59 F CB 1.073 40.168 39.000 0.159 0.000 1.209 59 F HN 0.673 nan 8.300 nan 0.000 0.502 60 D N 1.653 122.383 120.400 0.550 0.000 2.437 60 D HA 0.291 4.930 4.640 -0.003 0.000 0.259 60 D C -2.335 174.156 176.300 0.317 0.000 1.118 60 D CA -2.255 51.977 54.000 0.387 0.000 1.017 60 D CB 0.494 41.563 40.800 0.448 0.000 1.120 60 D HN 0.127 nan 8.370 nan 0.000 0.541 61 P HA 0.041 nan 4.420 nan 0.000 0.233 61 P C 0.257 177.629 177.300 0.120 0.000 1.167 61 P CA 0.702 63.883 63.100 0.135 0.000 0.770 61 P CB -0.043 31.712 31.700 0.093 0.000 0.837 62 N N -0.696 118.109 118.700 0.174 0.000 2.370 62 N HA 0.113 4.851 4.740 -0.003 0.000 0.198 62 N C 1.097 176.610 175.510 0.004 0.000 1.156 62 N CA 0.494 53.611 53.050 0.112 0.000 0.839 62 N CB -0.036 38.568 38.487 0.195 0.000 0.989 62 N HN 0.123 nan 8.380 nan 0.000 0.468 63 G N 0.334 109.189 108.800 0.092 0.000 2.234 63 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.235 63 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.235 63 G C -0.191 174.855 174.900 0.243 0.000 0.997 63 G CA -0.354 44.793 45.100 0.078 0.000 0.623 63 G HN 0.283 nan 8.290 nan 0.000 0.514 64 Y N -0.088 120.402 120.300 0.316 0.000 2.497 64 Y HA 0.512 5.062 4.550 -0.002 0.000 0.334 64 Y C 0.656 176.615 175.900 0.099 0.000 1.199 64 Y CA -0.282 57.926 58.100 0.181 0.000 1.425 64 Y CB 0.973 39.463 38.460 0.049 0.000 1.291 64 Y HN 0.250 nan 8.280 nan 0.000 0.562 65 L N 5.051 126.275 121.223 0.002 0.000 2.276 65 L HA 0.428 4.766 4.340 -0.003 0.000 0.286 65 L C -1.501 175.192 176.870 -0.294 0.000 1.024 65 L CA -0.768 53.788 54.840 -0.472 0.000 0.826 65 L CB -0.259 41.380 42.059 -0.700 0.000 1.211 65 L HN 0.389 nan 8.230 nan 0.000 0.422 66 Y N 3.778 123.730 120.300 -0.581 0.000 2.307 66 Y HA 0.738 5.286 4.550 -0.003 0.000 0.324 66 Y C 0.515 176.003 175.900 -0.688 0.000 1.238 66 Y CA -0.215 57.505 58.100 -0.633 0.000 1.280 66 Y CB 1.525 39.313 38.460 -1.119 0.000 1.248 66 Y HN 0.721 nan 8.280 nan 0.000 0.508 67 A N 1.222 123.909 122.820 -0.222 0.000 2.540 67 A HA 0.665 4.984 4.320 -0.003 0.000 0.297 67 A C -2.028 175.623 177.584 0.112 0.000 1.056 67 A CA -0.642 51.234 52.037 -0.269 0.000 0.700 67 A CB 0.889 19.555 19.000 -0.557 0.000 1.280 67 A HN 0.444 nan 8.150 nan 0.000 0.398 68 V N 1.760 121.819 119.914 0.243 0.000 2.357 68 V HA 0.664 4.783 4.120 -0.003 0.000 0.284 68 V C 0.247 176.687 176.094 0.577 0.000 1.018 68 V CA -0.282 62.274 62.300 0.428 0.000 0.841 68 V CB 1.556 33.706 31.823 0.546 0.000 0.991 68 V HN 0.925 nan 8.190 nan 0.000 0.437 69 S N 5.911 121.943 115.700 0.554 0.000 2.667 69 S HA 0.501 4.969 4.470 -0.003 0.000 0.304 69 S C 0.397 175.137 174.600 0.234 0.000 1.135 69 S CA -0.625 57.809 58.200 0.390 0.000 1.125 69 S CB 0.028 63.447 63.200 0.364 0.000 0.996 69 S HN 0.727 nan 8.310 nan 0.000 0.474 70 K N 3.200 123.697 120.400 0.161 0.000 1.902 70 K HA -0.211 4.107 4.320 -0.003 0.000 0.144 70 K C 0.457 177.130 176.600 0.121 0.000 0.912 70 K CA 2.221 58.576 56.287 0.113 0.000 0.315 70 K CB -1.680 30.861 32.500 0.069 0.000 0.723 70 K HN 0.642 nan 8.250 nan 0.000 0.785 71 D N 2.059 122.511 120.400 0.087 0.000 2.312 71 D HA 0.017 4.655 4.640 -0.003 0.000 0.211 71 D C 0.231 176.558 176.300 0.045 0.000 0.964 71 D CA 1.003 55.040 54.000 0.062 0.000 0.877 71 D CB 0.160 40.980 40.800 0.034 0.000 0.924 71 D HN 0.183 nan 8.370 nan 0.000 0.515 72 K N 0.523 120.956 120.400 0.053 0.000 2.207 72 K HA 0.404 4.722 4.320 -0.003 0.000 0.255 72 K C -0.837 175.705 176.600 -0.097 0.000 0.941 72 K CA -1.040 55.200 56.287 -0.079 0.000 0.825 72 K CB 2.683 35.095 32.500 -0.147 0.000 1.119 72 K HN -0.110 nan 8.250 nan 0.000 0.430 73 L N 3.398 124.474 121.223 -0.246 0.000 2.305 73 L HA 0.393 4.731 4.340 -0.003 0.000 0.284 73 L C -1.574 175.043 176.870 -0.421 0.000 1.013 73 L CA -0.382 54.363 54.840 -0.158 0.000 0.819 73 L CB 0.512 42.550 42.059 -0.034 0.000 1.227 73 L HN 0.434 nan 8.230 nan 0.000 0.417 74 Y N 3.734 124.021 120.300 -0.021 0.000 2.420 74 Y HA 0.607 5.155 4.550 -0.003 0.000 0.334 74 Y C -0.054 175.721 175.900 -0.208 0.000 1.094 74 Y CA -0.506 57.524 58.100 -0.116 0.000 1.126 74 Y CB 1.610 40.001 38.460 -0.115 0.000 1.217 74 Y HN 0.517 nan 8.280 nan 0.000 0.462 75 K N 1.882 122.172 120.400 -0.182 0.000 2.471 75 K HA 0.890 5.209 4.320 -0.003 0.000 0.252 75 K C -1.699 174.787 176.600 -0.190 0.000 0.938 75 K CA -0.417 55.621 56.287 -0.414 0.000 0.796 75 K CB 1.273 33.320 32.500 -0.754 0.000 1.161 75 K HN 0.829 nan 8.250 nan 0.000 0.425 76 A N 4.179 127.037 122.820 0.064 0.000 2.566 76 A HA 0.589 4.907 4.320 -0.003 0.000 0.290 76 A C -3.034 174.808 177.584 0.431 0.000 1.071 76 A CA -1.336 50.826 52.037 0.209 0.000 0.658 76 A CB 1.222 20.167 19.000 -0.091 0.000 1.285 76 A HN 0.521 nan 8.150 nan 0.000 0.427 77 P HA 0.268 nan 4.420 nan 0.000 0.269 77 P C -2.413 175.165 177.300 0.463 0.000 1.215 77 P CA -0.576 62.701 63.100 0.295 0.000 0.780 77 P CB -0.100 31.706 31.700 0.175 0.000 0.898 78 P HA 0.112 nan 4.420 nan 0.000 0.271 78 P C -2.457 175.005 177.300 0.271 0.000 1.233 78 P CA -1.383 61.831 63.100 0.191 0.000 0.789 78 P CB -1.024 30.863 31.700 0.311 0.000 0.951 79 P HA 0.111 nan 4.420 nan 0.000 0.268 79 P C 0.193 177.612 177.300 0.198 0.000 1.205 79 P CA 0.321 63.586 63.100 0.274 0.000 0.771 79 P CB 0.598 32.416 31.700 0.197 0.000 0.858 80 Q N 0.566 120.481 119.800 0.191 0.000 2.392 80 Q HA 0.110 4.449 4.340 -0.003 0.000 0.219 80 Q C 0.572 176.621 176.000 0.081 0.000 0.895 80 Q CA 0.446 56.324 55.803 0.126 0.000 0.929 80 Q CB 0.366 29.175 28.738 0.118 0.000 1.077 80 Q HN 0.671 nan 8.270 nan 0.000 0.532 81 S N -1.910 113.845 115.700 0.090 0.000 2.587 81 S HA 0.170 4.639 4.470 -0.003 0.000 0.269 81 S C -0.201 174.444 174.600 0.074 0.000 1.154 81 S CA -0.761 57.473 58.200 0.057 0.000 0.824 81 S CB 0.933 64.162 63.200 0.049 0.000 1.118 81 S HN -0.024 nan 8.310 nan 0.000 0.462 82 D N 1.444 121.869 120.400 0.042 0.000 3.248 82 D HA -0.210 4.428 4.640 -0.003 0.000 0.190 82 D C 1.610 177.962 176.300 0.087 0.000 1.167 82 D CA 2.683 56.715 54.000 0.054 0.000 0.914 82 D CB -0.258 40.559 40.800 0.029 0.000 0.880 82 D HN 0.878 nan 8.370 nan 0.000 0.498 83 T N -3.332 111.272 114.554 0.084 0.000 3.040 83 T HA 0.069 4.418 4.350 -0.003 0.000 0.266 83 T C 0.152 174.909 174.700 0.096 0.000 1.005 83 T CA -0.477 61.669 62.100 0.077 0.000 0.906 83 T CB 0.633 69.534 68.868 0.054 0.000 1.082 83 T HN -0.198 nan 8.240 nan 0.000 0.531 84 D N 2.765 123.244 120.400 0.133 0.000 2.393 84 D HA 0.161 4.800 4.640 -0.003 0.000 0.232 84 D C -0.183 176.245 176.300 0.214 0.000 1.192 84 D CA -0.398 53.700 54.000 0.164 0.000 0.882 84 D CB 0.228 41.146 40.800 0.197 0.000 1.038 84 D HN 0.106 nan 8.370 nan 0.000 0.499 85 N N 4.390 123.177 118.700 0.144 0.000 2.671 85 N HA -0.033 4.706 4.740 -0.003 0.000 0.274 85 N C 0.678 176.264 175.510 0.125 0.000 1.188 85 N CA -0.271 52.852 53.050 0.122 0.000 1.065 85 N CB -0.349 38.164 38.487 0.043 0.000 1.415 85 N HN 0.605 nan 8.380 nan 0.000 0.511 86 W N 3.865 125.199 121.300 0.056 0.000 2.333 86 W HA -0.197 4.462 4.660 -0.002 0.000 0.316 86 W C 1.810 178.275 176.519 -0.091 0.000 1.215 86 W CA 0.982 58.355 57.345 0.047 0.000 1.278 86 W CB -0.308 29.285 29.460 0.222 0.000 1.154 86 W HN 0.517 nan 8.180 nan 0.000 0.486 87 I N 1.117 121.678 120.570 -0.015 0.000 2.335 87 I HA -0.218 3.950 4.170 -0.003 0.000 0.251 87 I C 2.296 178.208 176.117 -0.342 0.000 1.129 87 I CA 2.155 63.282 61.300 -0.288 0.000 1.402 87 I CB -0.869 37.002 38.000 -0.215 0.000 1.069 87 I HN 0.060 nan 8.210 nan 0.000 0.424 88 A N 0.842 123.540 122.820 -0.203 0.000 1.968 88 A HA -0.145 4.173 4.320 -0.003 0.000 0.217 88 A C 2.176 179.658 177.584 -0.170 0.000 1.169 88 A CA 1.599 53.546 52.037 -0.150 0.000 0.638 88 A CB -0.482 18.468 19.000 -0.084 0.000 0.812 88 A HN 0.589 nan 8.150 nan 0.000 0.446 89 R N -0.643 119.720 120.500 -0.229 0.000 2.334 89 R HA 0.542 4.881 4.340 -0.003 0.000 0.212 89 R C 0.703 176.798 176.300 -0.342 0.000 0.897 89 R CA 0.583 56.550 56.100 -0.222 0.000 1.056 89 R CB -0.820 29.393 30.300 -0.145 0.000 1.046 89 R HN 0.212 nan 8.270 nan 0.000 0.513 90 A N 1.330 123.788 122.820 -0.603 0.000 2.511 90 A HA 0.262 4.581 4.320 -0.003 0.000 0.242 90 A C -0.195 177.242 177.584 -0.245 0.000 1.069 90 A CA -0.002 51.603 52.037 -0.719 0.000 0.763 90 A CB 0.065 18.205 19.000 -1.434 0.000 1.001 90 A HN 0.344 nan 8.150 nan 0.000 0.498 91 T N 2.711 117.156 114.554 -0.182 0.000 2.769 91 T HA 0.203 4.551 4.350 -0.003 0.000 0.293 91 T C 0.419 175.082 174.700 -0.063 0.000 0.931 91 T CA 0.171 62.212 62.100 -0.099 0.000 1.139 91 T CB 0.110 68.903 68.868 -0.124 0.000 0.881 91 T HN 0.740 nan 8.240 nan 0.000 0.532 92 E N 3.817 123.981 120.200 -0.061 0.000 2.299 92 E HA 0.147 4.495 4.350 -0.003 0.000 0.272 92 E C 0.749 177.219 176.600 -0.216 0.000 1.043 92 E CA -0.222 56.023 56.400 -0.259 0.000 0.895 92 E CB 0.208 29.775 29.700 -0.221 0.000 1.011 92 E HN 0.782 nan 8.360 nan 0.000 0.432 93 I N 1.766 122.185 120.570 -0.253 0.000 4.240 93 I HA 0.426 4.595 4.170 -0.003 0.000 0.331 93 I C 1.006 177.033 176.117 -0.150 0.000 1.381 93 I CA -0.498 60.700 61.300 -0.170 0.000 1.136 93 I CB 0.571 38.476 38.000 -0.157 0.000 1.137 93 I HN 0.553 nan 8.210 nan 0.000 0.411 94 G N 1.516 110.189 108.800 -0.212 0.000 2.587 94 G HA2 0.065 4.023 3.960 -0.003 0.000 0.197 94 G HA3 0.065 4.023 3.960 -0.003 0.000 0.197 94 G C 0.468 175.308 174.900 -0.099 0.000 1.540 94 G CA 0.449 45.450 45.100 -0.164 0.000 0.910 94 G HN 0.342 nan 8.290 nan 0.000 0.437 95 S N -0.639 115.003 115.700 -0.096 0.000 2.596 95 S HA 0.437 4.906 4.470 -0.003 0.000 0.262 95 S C 1.121 175.684 174.600 -0.061 0.000 1.218 95 S CA 0.138 58.303 58.200 -0.058 0.000 0.998 95 S CB 0.679 63.855 63.200 -0.039 0.000 1.060 95 S HN 0.660 nan 8.310 nan 0.000 0.552 96 G N 0.450 109.224 108.800 -0.042 0.000 3.541 96 G HA2 0.471 4.429 3.960 -0.003 0.000 0.253 96 G HA3 0.471 4.429 3.960 -0.003 0.000 0.253 96 G C 0.405 175.283 174.900 -0.038 0.000 1.017 96 G CA -0.317 44.760 45.100 -0.039 0.000 1.832 96 G HN 0.677 nan 8.290 nan 0.000 0.649 97 G N 0.000 108.770 108.800 -0.050 0.000 5.446 97 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 97 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 97 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 97 G HN 0.000 nan 8.290 nan 0.000 0.925