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 2bz7_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKVEVGDEVG NFKFYPDSIT VSAGEAVEFT LVGETPHNIV FDIPAGAPGT DATA SEQUENCE VASELKAASM DENDLLSEDE PSFKAKVSTP GTYTFYCTPH KSANMKGTLT DATA SEQUENCE VK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.504 177.584 -0.133 0.000 1.274 1 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 1 A CB 0.000 18.947 19.000 -0.088 0.000 0.831 2 K N 0.715 121.047 120.400 -0.114 0.000 2.378 2 K HA 0.716 5.034 4.320 -0.003 0.000 0.252 2 K C -1.376 175.152 176.600 -0.121 0.000 0.931 2 K CA -0.647 55.565 56.287 -0.126 0.000 0.794 2 K CB 2.470 34.940 32.500 -0.050 0.000 1.181 2 K HN 0.545 nan 8.250 nan 0.000 0.425 3 V N 2.128 121.939 119.914 -0.171 0.000 2.588 3 V HA 0.227 4.345 4.120 -0.003 0.000 0.304 3 V C -0.328 175.860 176.094 0.158 0.000 1.042 3 V CA -0.948 61.337 62.300 -0.025 0.000 0.877 3 V CB 1.982 33.684 31.823 -0.202 0.000 0.996 3 V HN 0.658 nan 8.190 nan 0.000 0.425 4 E N 2.806 123.155 120.200 0.247 0.000 2.289 4 E HA 0.438 4.786 4.350 -0.003 0.000 0.278 4 E C -1.060 175.749 176.600 0.348 0.000 1.032 4 E CA -0.438 56.128 56.400 0.277 0.000 0.854 4 E CB 2.021 31.874 29.700 0.254 0.000 1.046 4 E HN 0.438 nan 8.360 nan 0.000 0.409 5 V N 3.287 123.358 119.914 0.262 0.000 2.311 5 V HA 0.523 4.641 4.120 -0.003 0.000 0.275 5 V C 0.598 176.674 176.094 -0.030 0.000 1.022 5 V CA 0.026 62.366 62.300 0.066 0.000 0.830 5 V CB 0.302 32.212 31.823 0.146 0.000 1.012 5 V HN 0.978 nan 8.190 nan 0.000 0.452 6 G N 4.975 113.646 108.800 -0.215 0.000 2.725 6 G HA2 0.037 3.995 3.960 -0.003 0.000 0.220 6 G HA3 0.037 3.995 3.960 -0.003 0.000 0.220 6 G C -0.913 174.137 174.900 0.250 0.000 1.357 6 G CA 0.052 45.133 45.100 -0.032 0.000 0.866 6 G HN 1.161 nan 8.290 nan 0.000 0.548 7 D N -2.341 118.192 120.400 0.222 0.000 2.664 7 D HA 0.489 5.128 4.640 -0.003 0.000 0.292 7 D C 0.683 177.036 176.300 0.088 0.000 1.214 7 D CA -0.167 53.908 54.000 0.124 0.000 0.932 7 D CB 0.156 40.986 40.800 0.051 0.000 1.420 7 D HN 0.474 nan 8.370 nan 0.000 0.471 8 E N -0.782 119.438 120.200 0.034 0.000 2.418 8 E HA 0.001 4.350 4.350 -0.003 0.000 0.197 8 E C 1.435 178.048 176.600 0.022 0.000 1.026 8 E CA 0.397 56.814 56.400 0.028 0.000 0.862 8 E CB 0.267 29.972 29.700 0.007 0.000 0.799 8 E HN 0.229 nan 8.360 nan 0.000 0.518 9 V N -0.250 119.672 119.914 0.015 0.000 2.878 9 V HA 0.036 4.155 4.120 -0.003 0.000 0.250 9 V C 1.472 177.564 176.094 -0.004 0.000 1.075 9 V CA 1.300 63.599 62.300 -0.001 0.000 1.096 9 V CB 0.461 32.275 31.823 -0.016 0.000 0.724 9 V HN 0.499 nan 8.190 nan 0.000 0.467 10 G N 0.375 109.188 108.800 0.022 0.000 2.154 10 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.186 10 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.186 10 G C -0.065 174.774 174.900 -0.102 0.000 1.000 10 G CA -0.191 44.921 45.100 0.020 0.000 0.664 10 G HN 0.419 nan 8.290 nan 0.000 0.513 11 N N 0.304 118.950 118.700 -0.090 0.000 2.518 11 N HA 0.380 5.118 4.740 -0.003 0.000 0.266 11 N C -0.240 175.200 175.510 -0.116 0.000 1.196 11 N CA 0.246 53.166 53.050 -0.216 0.000 0.947 11 N CB 0.194 38.654 38.487 -0.044 0.000 1.098 11 N HN 0.022 nan 8.380 nan 0.000 0.450 12 F N 1.696 121.540 119.950 -0.177 0.000 2.467 12 F HA 0.380 4.908 4.527 0.001 0.000 0.349 12 F C 0.677 176.280 175.800 -0.330 0.000 1.182 12 F CA -0.425 57.390 58.000 -0.308 0.000 1.279 12 F CB -0.388 38.426 39.000 -0.310 0.000 1.626 12 F HN 0.044 nan 8.300 nan 0.000 0.596 13 K N 0.836 121.045 120.400 -0.320 0.000 2.508 13 K HA 0.571 4.889 4.320 -0.003 0.000 0.260 13 K C -1.378 174.809 176.600 -0.688 0.000 0.949 13 K CA -0.803 55.198 56.287 -0.477 0.000 0.834 13 K CB 2.535 34.639 32.500 -0.660 0.000 1.365 13 K HN -0.000 nan 8.250 nan 0.000 0.437 14 F N 1.176 120.897 119.950 -0.382 0.000 2.425 14 F HA 0.407 4.937 4.527 0.004 0.000 0.331 14 F C -0.468 175.134 175.800 -0.329 0.000 1.085 14 F CA -0.308 57.588 58.000 -0.173 0.000 1.028 14 F CB 0.902 39.991 39.000 0.147 0.000 1.177 14 F HN 0.311 nan 8.300 nan 0.000 0.487 15 Y N 3.050 123.524 120.300 0.290 0.000 2.327 15 Y HA 0.370 4.917 4.550 -0.005 0.000 0.325 15 Y C -2.382 173.614 175.900 0.160 0.000 0.999 15 Y CA -2.598 55.607 58.100 0.175 0.000 1.195 15 Y CB 1.083 39.605 38.460 0.102 0.000 1.132 15 Y HN 0.320 nan 8.280 nan 0.000 0.455 16 P HA 0.132 nan 4.420 nan 0.000 0.279 16 P C -0.088 177.338 177.300 0.211 0.000 1.276 16 P CA -0.321 62.914 63.100 0.226 0.000 0.801 16 P CB 1.493 33.287 31.700 0.156 0.000 1.127 17 D N -2.291 118.192 120.400 0.139 0.000 2.349 17 D HA 0.083 4.721 4.640 -0.003 0.000 0.214 17 D C -0.344 175.988 176.300 0.053 0.000 1.063 17 D CA -0.074 53.990 54.000 0.106 0.000 0.847 17 D CB -0.195 40.628 40.800 0.039 0.000 0.933 17 D HN 0.062 nan 8.370 nan 0.000 0.513 18 S N 0.544 116.297 115.700 0.089 0.000 2.575 18 S HA 0.629 5.097 4.470 -0.003 0.000 0.278 18 S C -0.696 173.968 174.600 0.107 0.000 1.139 18 S CA -0.921 57.327 58.200 0.080 0.000 0.954 18 S CB 1.898 65.126 63.200 0.046 0.000 1.054 18 S HN 0.334 nan 8.310 nan 0.000 0.483 19 I N -0.093 120.554 120.570 0.129 0.000 2.913 19 I HA 0.686 4.854 4.170 -0.003 0.000 0.302 19 I C -1.324 174.852 176.117 0.099 0.000 1.246 19 I CA -0.447 60.913 61.300 0.101 0.000 1.010 19 I CB 1.642 39.690 38.000 0.079 0.000 1.259 19 I HN 0.463 nan 8.210 nan 0.000 0.434 20 T N 5.294 119.888 114.554 0.066 0.000 2.792 20 T HA 0.687 5.035 4.350 -0.003 0.000 0.280 20 T C -0.035 174.692 174.700 0.045 0.000 0.990 20 T CA -0.480 61.657 62.100 0.060 0.000 0.960 20 T CB 1.810 70.704 68.868 0.044 0.000 0.939 20 T HN 0.751 nan 8.240 nan 0.000 0.439 21 V N 0.474 120.418 119.914 0.050 0.000 3.074 21 V HA 0.835 4.953 4.120 -0.003 0.000 0.314 21 V C -0.065 176.046 176.094 0.028 0.000 1.117 21 V CA -0.977 61.340 62.300 0.029 0.000 1.014 21 V CB 2.025 33.861 31.823 0.022 0.000 1.057 21 V HN 0.748 nan 8.190 nan 0.000 0.438 22 S N 1.552 117.260 115.700 0.013 0.000 2.584 22 S HA 0.675 5.144 4.470 -0.003 0.000 0.273 22 S C 0.549 175.155 174.600 0.009 0.000 1.311 22 S CA 0.081 58.288 58.200 0.011 0.000 1.034 22 S CB 1.218 64.420 63.200 0.003 0.000 0.939 22 S HN 1.649 nan 8.310 nan 0.000 0.513 23 A N 1.605 124.432 122.820 0.012 0.000 2.580 23 A HA 0.423 4.741 4.320 -0.003 0.000 0.244 23 A C 1.580 179.157 177.584 -0.011 0.000 1.045 23 A CA 0.495 52.535 52.037 0.005 0.000 0.761 23 A CB -1.247 17.758 19.000 0.007 0.000 0.962 23 A HN 1.832 nan 8.150 nan 0.000 0.512 24 G N 1.200 109.986 108.800 -0.024 0.000 2.234 24 G HA2 -0.278 3.681 3.960 -0.003 0.000 0.260 24 G HA3 -0.278 3.681 3.960 -0.003 0.000 0.260 24 G C 0.268 175.147 174.900 -0.035 0.000 0.987 24 G CA 0.580 45.660 45.100 -0.033 0.000 0.625 24 G HN 1.245 nan 8.290 nan 0.000 0.532 25 E N 1.197 121.380 120.200 -0.029 0.000 2.344 25 E HA 0.543 4.891 4.350 -0.003 0.000 0.270 25 E C 0.851 177.422 176.600 -0.047 0.000 1.021 25 E CA 0.026 56.406 56.400 -0.033 0.000 0.887 25 E CB 0.490 30.176 29.700 -0.024 0.000 0.997 25 E HN 0.783 nan 8.360 nan 0.000 0.429 26 A N 3.798 126.582 122.820 -0.060 0.000 2.371 26 A HA 0.323 4.641 4.320 -0.003 0.000 0.257 26 A C -0.465 177.058 177.584 -0.103 0.000 1.089 26 A CA -0.590 51.398 52.037 -0.081 0.000 0.794 26 A CB 0.867 19.814 19.000 -0.088 0.000 1.029 26 A HN 0.475 nan 8.150 nan 0.000 0.488 27 V N 2.519 122.355 119.914 -0.130 0.000 2.347 27 V HA 0.307 4.425 4.120 -0.003 0.000 0.280 27 V C 0.242 176.151 176.094 -0.308 0.000 1.021 27 V CA -0.467 61.675 62.300 -0.263 0.000 0.847 27 V CB 1.082 32.700 31.823 -0.343 0.000 0.990 27 V HN 0.961 nan 8.190 nan 0.000 0.444 28 E N 4.308 124.334 120.200 -0.291 0.000 2.081 28 E HA 0.416 4.764 4.350 -0.003 0.000 0.281 28 E C -1.428 175.044 176.600 -0.213 0.000 0.986 28 E CA -0.568 55.729 56.400 -0.171 0.000 0.796 28 E CB 0.691 30.339 29.700 -0.087 0.000 1.085 28 E HN 0.550 nan 8.360 nan 0.000 0.398 29 F N 2.677 122.656 119.950 0.048 0.000 2.411 29 F HA 0.269 4.793 4.527 -0.005 0.000 0.355 29 F C 0.400 176.275 175.800 0.126 0.000 1.117 29 F CA -0.216 57.847 58.000 0.104 0.000 1.139 29 F CB 1.769 40.852 39.000 0.139 0.000 1.120 29 F HN 0.180 nan 8.300 nan 0.000 0.493 30 T N 4.906 119.619 114.554 0.264 0.000 2.848 30 T HA 0.342 4.690 4.350 -0.003 0.000 0.285 30 T C -0.697 174.120 174.700 0.196 0.000 0.995 30 T CA -0.620 61.597 62.100 0.195 0.000 0.970 30 T CB 1.506 70.447 68.868 0.120 0.000 0.976 30 T HN 0.340 nan 8.240 nan 0.000 0.441 31 L N 4.470 125.799 121.223 0.177 0.000 2.490 31 L HA 0.380 4.718 4.340 -0.003 0.000 0.274 31 L C -0.720 176.235 176.870 0.141 0.000 1.201 31 L CA 0.507 55.449 54.840 0.171 0.000 0.869 31 L CB 0.311 42.458 42.059 0.147 0.000 1.123 31 L HN 0.452 nan 8.230 nan 0.000 0.484 32 V N 5.485 125.491 119.914 0.153 0.000 2.540 32 V HA 0.904 5.022 4.120 -0.003 0.000 0.302 32 V C 0.481 176.650 176.094 0.126 0.000 1.035 32 V CA 0.094 62.464 62.300 0.117 0.000 0.873 32 V CB 0.644 32.528 31.823 0.102 0.000 0.992 32 V HN 1.211 nan 8.190 nan 0.000 0.428 33 G N 4.617 113.470 108.800 0.088 0.000 2.685 33 G HA2 -0.085 3.873 3.960 -0.003 0.000 0.387 33 G HA3 -0.085 3.873 3.960 -0.003 0.000 0.387 33 G C -0.037 174.905 174.900 0.069 0.000 1.324 33 G CA 0.106 45.253 45.100 0.079 0.000 0.878 33 G HN 0.651 nan 8.290 nan 0.000 0.527 34 E N -0.283 119.949 120.200 0.052 0.000 2.415 34 E HA 0.227 4.575 4.350 -0.003 0.000 0.197 34 E C 1.522 178.126 176.600 0.007 0.000 1.007 34 E CA 0.975 57.392 56.400 0.029 0.000 0.890 34 E CB 0.193 29.907 29.700 0.024 0.000 0.891 34 E HN 0.566 nan 8.360 nan 0.000 0.496 35 T N 3.727 118.285 114.554 0.008 0.000 2.799 35 T HA 0.206 4.554 4.350 -0.003 0.000 0.296 35 T C -2.463 172.062 174.700 -0.292 0.000 0.947 35 T CA -1.262 60.783 62.100 -0.091 0.000 1.141 35 T CB 0.947 69.802 68.868 -0.022 0.000 0.891 35 T HN -0.082 nan 8.240 nan 0.000 0.533 36 P HA 0.265 nan 4.420 nan 0.000 0.271 36 P C -0.347 176.673 177.300 -0.467 0.000 1.218 36 P CA -0.177 62.774 63.100 -0.248 0.000 0.780 36 P CB 0.574 32.190 31.700 -0.140 0.000 0.901 37 H N 0.730 119.803 119.070 0.005 0.000 3.008 37 H HA 0.421 4.972 4.556 -0.008 0.000 0.354 37 H C -0.152 175.139 175.328 -0.062 0.000 1.252 37 H CA -0.417 55.619 56.048 -0.021 0.000 1.117 37 H CB 2.114 31.847 29.762 -0.049 0.000 1.857 37 H HN 0.489 nan 8.280 nan 0.000 0.547 38 N N 0.690 119.419 118.700 0.049 0.000 3.229 38 N HA 0.371 5.110 4.740 -0.003 0.000 0.315 38 N C -1.322 174.120 175.510 -0.112 0.000 1.520 38 N CA -0.689 52.309 53.050 -0.086 0.000 0.769 38 N CB 2.144 40.532 38.487 -0.165 0.000 1.766 38 N HN 0.515 nan 8.380 nan 0.000 0.618 39 I N 0.471 120.826 120.570 -0.359 0.000 2.571 39 I HA 0.550 4.719 4.170 -0.003 0.000 0.289 39 I C -1.771 173.948 176.117 -0.664 0.000 1.115 39 I CA -0.622 60.362 61.300 -0.527 0.000 1.045 39 I CB 1.475 38.883 38.000 -0.988 0.000 1.238 39 I HN 0.395 nan 8.210 nan 0.000 0.424 40 V N 7.822 127.297 119.914 -0.730 0.000 2.686 40 V HA 0.439 4.558 4.120 -0.003 0.000 0.306 40 V C -0.622 175.046 176.094 -0.711 0.000 1.065 40 V CA -0.582 61.305 62.300 -0.687 0.000 0.894 40 V CB 2.080 33.455 31.823 -0.746 0.000 1.004 40 V HN 0.521 nan 8.190 nan 0.000 0.424 41 F N 2.167 121.990 119.950 -0.212 0.000 2.412 41 F HA 0.325 4.851 4.527 -0.001 0.000 0.348 41 F C 1.098 176.945 175.800 0.078 0.000 1.102 41 F CA -0.228 57.765 58.000 -0.011 0.000 1.196 41 F CB 0.593 39.611 39.000 0.030 0.000 1.144 41 F HN 0.477 nan 8.300 nan 0.000 0.541 42 D N 3.907 124.545 120.400 0.395 0.000 2.455 42 D HA 0.069 4.707 4.640 -0.003 0.000 0.241 42 D C -0.027 176.446 176.300 0.289 0.000 1.138 42 D CA 0.500 54.717 54.000 0.363 0.000 0.877 42 D CB 1.151 42.130 40.800 0.297 0.000 1.187 42 D HN 0.130 nan 8.370 nan 0.000 0.451 43 I N 3.856 124.552 120.570 0.210 0.000 2.328 43 I HA 0.196 4.365 4.170 -0.003 0.000 0.287 43 I C -2.021 174.173 176.117 0.128 0.000 1.012 43 I CA -2.056 59.337 61.300 0.154 0.000 1.195 43 I CB 0.415 38.482 38.000 0.111 0.000 1.350 43 I HN -0.044 nan 8.210 nan 0.000 0.464 44 P HA 0.190 nan 4.420 nan 0.000 0.267 44 P C -0.052 177.290 177.300 0.070 0.000 1.205 44 P CA -0.254 62.902 63.100 0.094 0.000 0.765 44 P CB 0.622 32.378 31.700 0.094 0.000 0.828 45 A N 2.753 125.604 122.820 0.053 0.000 2.546 45 A HA 0.434 4.752 4.320 -0.003 0.000 0.243 45 A C 1.516 179.122 177.584 0.036 0.000 1.063 45 A CA 0.870 52.931 52.037 0.039 0.000 0.757 45 A CB -0.949 18.069 19.000 0.029 0.000 0.991 45 A HN 0.888 nan 8.150 nan 0.000 0.503 46 G N 1.096 109.916 108.800 0.033 0.000 2.376 46 G HA2 0.180 4.138 3.960 -0.003 0.000 0.208 46 G HA3 0.180 4.138 3.960 -0.003 0.000 0.208 46 G C 0.745 175.666 174.900 0.036 0.000 1.032 46 G CA 0.263 45.381 45.100 0.030 0.000 0.641 46 G HN 2.258 nan 8.290 nan 0.000 0.503 47 A N 2.151 125.001 122.820 0.049 0.000 2.540 47 A HA 0.563 4.881 4.320 -0.003 0.000 0.239 47 A C -1.157 176.452 177.584 0.043 0.000 1.061 47 A CA 0.230 52.302 52.037 0.059 0.000 0.758 47 A CB -0.362 18.688 19.000 0.084 0.000 0.991 47 A HN 0.329 nan 8.150 nan 0.000 0.502 48 P HA 0.137 nan 4.420 nan 0.000 0.268 48 P C 1.358 178.671 177.300 0.022 0.000 1.208 48 P CA 0.570 63.686 63.100 0.027 0.000 0.777 48 P CB 0.505 32.220 31.700 0.025 0.000 0.875 49 G N 1.373 110.182 108.800 0.016 0.000 2.469 49 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.220 49 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.220 49 G C 1.402 176.304 174.900 0.004 0.000 1.136 49 G CA 1.580 46.687 45.100 0.011 0.000 0.759 49 G HN 0.625 nan 8.290 nan 0.000 0.562 50 T N -0.804 113.751 114.554 0.002 0.000 2.746 50 T HA -0.110 4.238 4.350 -0.003 0.000 0.267 50 T C 2.280 176.968 174.700 -0.019 0.000 1.039 50 T CA 1.573 63.669 62.100 -0.008 0.000 1.142 50 T CB -0.553 68.312 68.868 -0.005 0.000 0.866 50 T HN 0.044 nan 8.240 nan 0.000 0.444 51 V N 2.273 122.182 119.914 -0.008 0.000 2.358 51 V HA -0.008 4.110 4.120 -0.003 0.000 0.246 51 V C 3.291 179.361 176.094 -0.041 0.000 1.047 51 V CA 1.434 63.721 62.300 -0.022 0.000 1.035 51 V CB -1.477 30.373 31.823 0.045 0.000 0.658 51 V HN 0.697 nan 8.190 nan 0.000 0.452 52 A N -0.108 122.709 122.820 -0.005 0.000 1.908 52 A HA -0.228 4.091 4.320 -0.003 0.000 0.218 52 A C 2.494 180.069 177.584 -0.016 0.000 1.181 52 A CA 2.391 54.429 52.037 0.001 0.000 0.627 52 A CB -0.738 18.274 19.000 0.020 0.000 0.818 52 A HN 0.516 nan 8.150 nan 0.000 0.445 53 S N -0.353 115.335 115.700 -0.020 0.000 2.368 53 S HA -0.174 4.294 4.470 -0.003 0.000 0.225 53 S C 1.844 176.416 174.600 -0.047 0.000 1.030 53 S CA 1.520 59.706 58.200 -0.023 0.000 0.999 53 S CB -0.336 62.853 63.200 -0.018 0.000 0.844 53 S HN 0.707 nan 8.310 nan 0.000 0.459 54 E N 0.919 121.070 120.200 -0.082 0.000 2.058 54 E HA -0.124 4.224 4.350 -0.003 0.000 0.194 54 E C 2.032 178.521 176.600 -0.184 0.000 0.997 54 E CA 1.077 57.396 56.400 -0.136 0.000 0.801 54 E CB -0.290 29.296 29.700 -0.191 0.000 0.746 54 E HN 0.415 nan 8.360 nan 0.000 0.450 55 L N 0.728 121.827 121.223 -0.206 0.000 2.093 55 L HA -0.160 4.178 4.340 -0.003 0.000 0.208 55 L C 2.366 179.220 176.870 -0.027 0.000 1.085 55 L CA 1.048 55.745 54.840 -0.239 0.000 0.755 55 L CB -0.285 41.660 42.059 -0.190 0.000 0.904 55 L HN 0.039 nan 8.230 nan 0.000 0.435 56 K N 0.252 120.653 120.400 0.002 0.000 2.057 56 K HA -0.124 4.195 4.320 -0.003 0.000 0.207 56 K C 2.205 178.842 176.600 0.061 0.000 1.049 56 K CA 1.372 57.684 56.287 0.043 0.000 0.931 56 K CB -0.221 32.296 32.500 0.028 0.000 0.714 56 K HN 0.267 nan 8.250 nan 0.000 0.440 57 A N 1.260 124.099 122.820 0.033 0.000 2.015 57 A HA -0.018 4.300 4.320 -0.003 0.000 0.219 57 A C 2.139 179.801 177.584 0.129 0.000 1.163 57 A CA 1.535 53.606 52.037 0.057 0.000 0.646 57 A CB -0.336 18.668 19.000 0.008 0.000 0.806 57 A HN 0.308 nan 8.150 nan 0.000 0.448 58 A N -0.752 122.137 122.820 0.115 0.000 2.238 58 A HA 0.422 4.740 4.320 -0.003 0.000 0.208 58 A C 0.854 178.787 177.584 0.581 0.000 1.177 58 A CA 0.349 52.531 52.037 0.242 0.000 0.804 58 A CB -0.183 18.798 19.000 -0.032 0.000 0.823 58 A HN 0.278 nan 8.150 nan 0.000 0.482 59 S N 0.052 115.980 115.700 0.380 0.000 2.501 59 S HA 0.592 5.061 4.470 -0.003 0.000 0.301 59 S C 0.033 174.538 174.600 -0.159 0.000 1.096 59 S CA -0.498 57.769 58.200 0.111 0.000 1.063 59 S CB 1.191 64.428 63.200 0.061 0.000 1.042 59 S HN 0.459 nan 8.310 nan 0.000 0.494 60 M N 2.013 121.228 119.600 -0.642 0.000 2.207 60 M HA 0.162 4.640 4.480 -0.003 0.000 0.311 60 M C -0.136 175.997 176.300 -0.278 0.000 1.127 60 M CA -0.184 54.741 55.300 -0.625 0.000 1.181 60 M CB 0.247 32.388 32.600 -0.764 0.000 1.409 60 M HN 0.507 nan 8.290 nan 0.000 0.461 61 D N 1.144 121.433 120.400 -0.184 0.000 2.362 61 D HA 0.039 4.677 4.640 -0.003 0.000 0.242 61 D C 0.574 176.803 176.300 -0.118 0.000 1.132 61 D CA 0.152 54.087 54.000 -0.108 0.000 0.907 61 D CB 0.667 41.427 40.800 -0.067 0.000 1.195 61 D HN 0.489 nan 8.370 nan 0.000 0.429 62 E N 0.387 120.541 120.200 -0.076 0.000 2.511 62 E HA -0.121 4.227 4.350 -0.003 0.000 0.196 62 E C 0.574 177.137 176.600 -0.061 0.000 1.066 62 E CA 0.187 56.548 56.400 -0.064 0.000 0.871 62 E CB 0.102 29.790 29.700 -0.020 0.000 0.863 62 E HN 0.223 nan 8.360 nan 0.000 0.520 63 N N 1.125 119.790 118.700 -0.058 0.000 2.268 63 N HA -0.037 4.701 4.740 -0.003 0.000 0.204 63 N C -0.920 174.554 175.510 -0.059 0.000 1.124 63 N CA 0.166 53.185 53.050 -0.051 0.000 0.838 63 N CB 0.502 38.967 38.487 -0.037 0.000 0.994 63 N HN -0.060 nan 8.380 nan 0.000 0.489 64 D N 0.274 120.625 120.400 -0.081 0.000 2.505 64 D HA 0.323 4.961 4.640 -0.003 0.000 0.249 64 D C -1.030 175.209 176.300 -0.101 0.000 1.082 64 D CA -0.364 53.584 54.000 -0.087 0.000 0.839 64 D CB 1.660 42.395 40.800 -0.108 0.000 1.317 64 D HN 0.052 nan 8.370 nan 0.000 0.497 65 L N 2.909 124.087 121.223 -0.075 0.000 2.381 65 L HA 0.462 4.800 4.340 -0.003 0.000 0.268 65 L C -0.029 176.819 176.870 -0.036 0.000 0.997 65 L CA -0.931 53.868 54.840 -0.068 0.000 0.818 65 L CB 2.328 44.345 42.059 -0.071 0.000 1.310 65 L HN 0.227 nan 8.230 nan 0.000 0.416 66 L N 1.827 123.043 121.223 -0.012 0.000 2.439 66 L HA 0.381 4.720 4.340 -0.003 0.000 0.269 66 L C 0.477 177.361 176.870 0.022 0.000 1.179 66 L CA 0.252 55.111 54.840 0.032 0.000 0.828 66 L CB 1.034 43.142 42.059 0.083 0.000 1.106 66 L HN 0.821 nan 8.230 nan 0.000 0.467 67 S N 0.053 115.771 115.700 0.031 0.000 2.776 67 S HA 0.273 4.741 4.470 -0.003 0.000 0.292 67 S C 0.283 174.903 174.600 0.034 0.000 1.187 67 S CA -0.760 57.453 58.200 0.021 0.000 0.834 67 S CB 1.571 64.775 63.200 0.006 0.000 1.199 67 S HN 0.530 nan 8.310 nan 0.000 0.514 68 E N 0.626 120.843 120.200 0.027 0.000 2.268 68 E HA -0.036 4.313 4.350 -0.003 0.000 0.195 68 E C 0.757 177.374 176.600 0.029 0.000 0.995 68 E CA 1.846 58.264 56.400 0.031 0.000 0.836 68 E CB -0.486 29.228 29.700 0.025 0.000 0.763 68 E HN 0.655 nan 8.360 nan 0.000 0.491 69 D N 0.146 120.561 120.400 0.024 0.000 2.091 69 D HA -0.111 4.527 4.640 -0.003 0.000 0.199 69 D C 0.563 176.881 176.300 0.031 0.000 0.980 69 D CA 1.175 55.189 54.000 0.023 0.000 0.831 69 D CB -0.023 40.787 40.800 0.016 0.000 0.987 69 D HN 0.232 nan 8.370 nan 0.000 0.460 70 E N 0.994 121.216 120.200 0.036 0.000 2.267 70 E HA 0.107 4.455 4.350 -0.003 0.000 0.241 70 E C -2.019 174.621 176.600 0.067 0.000 0.950 70 E CA -1.841 54.590 56.400 0.050 0.000 0.776 70 E CB 1.344 31.072 29.700 0.047 0.000 1.207 70 E HN -0.028 nan 8.360 nan 0.000 0.436 71 P HA -0.034 nan 4.420 nan 0.000 0.221 71 P C 0.282 177.657 177.300 0.125 0.000 1.155 71 P CA 0.567 63.720 63.100 0.088 0.000 0.812 71 P CB 0.345 32.089 31.700 0.073 0.000 0.801 72 S N -1.474 114.307 115.700 0.135 0.000 2.667 72 S HA 0.707 5.175 4.470 -0.003 0.000 0.292 72 S C -1.341 173.416 174.600 0.262 0.000 1.126 72 S CA -0.735 57.579 58.200 0.190 0.000 0.881 72 S CB 1.723 65.010 63.200 0.145 0.000 1.132 72 S HN -0.023 nan 8.310 nan 0.000 0.492 73 F N 0.393 120.417 119.950 0.123 0.000 2.581 73 F HA 0.679 5.204 4.527 -0.004 0.000 0.311 73 F C -1.368 174.536 175.800 0.174 0.000 1.113 73 F CA -0.628 57.443 58.000 0.117 0.000 0.935 73 F CB 1.785 40.836 39.000 0.086 0.000 1.232 73 F HN 0.709 nan 8.300 nan 0.000 0.445 74 K N 4.615 124.645 120.400 -0.617 0.000 2.274 74 K HA 0.821 5.140 4.320 -0.003 0.000 0.262 74 K C -1.163 175.046 176.600 -0.652 0.000 0.961 74 K CA -0.786 55.237 56.287 -0.439 0.000 0.833 74 K CB 1.926 34.277 32.500 -0.249 0.000 1.102 74 K HN 0.644 nan 8.250 nan 0.000 0.436 75 A N 3.244 125.919 122.820 -0.241 0.000 2.342 75 A HA 0.543 4.862 4.320 -0.003 0.000 0.323 75 A C -0.971 176.579 177.584 -0.057 0.000 1.125 75 A CA -0.781 51.212 52.037 -0.072 0.000 0.785 75 A CB 0.764 19.983 19.000 0.364 0.000 1.221 75 A HN 0.659 nan 8.150 nan 0.000 0.463 76 K N 1.575 121.922 120.400 -0.089 0.000 2.450 76 K HA 0.566 4.884 4.320 -0.003 0.000 0.257 76 K C -1.543 174.975 176.600 -0.138 0.000 0.953 76 K CA -0.483 55.746 56.287 -0.096 0.000 0.844 76 K CB 2.257 34.704 32.500 -0.089 0.000 1.103 76 K HN 0.413 nan 8.250 nan 0.000 0.429 77 V N 2.278 122.099 119.914 -0.154 0.000 2.409 77 V HA 0.128 4.247 4.120 -0.003 0.000 0.291 77 V C 0.507 176.528 176.094 -0.122 0.000 1.020 77 V CA -0.383 61.779 62.300 -0.230 0.000 0.848 77 V CB 1.645 33.217 31.823 -0.418 0.000 0.990 77 V HN 0.828 nan 8.190 nan 0.000 0.430 78 S N 2.004 117.641 115.700 -0.105 0.000 2.470 78 S HA 0.010 4.478 4.470 -0.003 0.000 0.222 78 S C 0.942 175.537 174.600 -0.009 0.000 1.024 78 S CA 0.326 58.498 58.200 -0.047 0.000 0.931 78 S CB 0.267 63.440 63.200 -0.045 0.000 0.791 78 S HN 0.806 nan 8.310 nan 0.000 0.513 79 T N 4.716 119.269 114.554 -0.002 0.000 2.761 79 T HA 0.304 4.652 4.350 -0.003 0.000 0.296 79 T C -2.629 172.168 174.700 0.163 0.000 0.934 79 T CA -1.149 60.994 62.100 0.072 0.000 1.091 79 T CB 0.998 69.919 68.868 0.089 0.000 0.896 79 T HN 0.037 nan 8.240 nan 0.000 0.515 80 P HA 0.439 nan 4.420 nan 0.000 0.266 80 P C 0.352 177.697 177.300 0.075 0.000 1.195 80 P CA 0.431 63.587 63.100 0.093 0.000 0.768 80 P CB 0.563 32.289 31.700 0.043 0.000 0.838 81 G N 0.634 109.433 108.800 -0.003 0.000 2.356 81 G HA2 0.306 4.264 3.960 -0.003 0.000 0.300 81 G HA3 0.306 4.264 3.960 -0.003 0.000 0.300 81 G C -1.599 173.042 174.900 -0.431 0.000 1.331 81 G CA -0.624 44.325 45.100 -0.250 0.000 0.905 81 G HN 0.411 nan 8.290 nan 0.000 0.587 82 T N 0.533 114.721 114.554 -0.609 0.000 2.829 82 T HA 0.713 5.062 4.350 -0.003 0.000 0.280 82 T C -1.370 172.942 174.700 -0.647 0.000 0.999 82 T CA -0.087 61.756 62.100 -0.428 0.000 0.983 82 T CB 1.129 69.894 68.868 -0.172 0.000 0.968 82 T HN 0.442 nan 8.240 nan 0.000 0.446 83 Y N 0.397 120.774 120.300 0.128 0.000 2.512 83 Y HA 0.550 5.098 4.550 -0.003 0.000 0.348 83 Y C 0.590 176.633 175.900 0.239 0.000 0.990 83 Y CA -1.040 57.179 58.100 0.199 0.000 1.033 83 Y CB 1.933 40.528 38.460 0.225 0.000 1.259 83 Y HN 0.460 nan 8.280 nan 0.000 0.461 84 T N 4.305 119.071 114.554 0.353 0.000 2.824 84 T HA 0.633 4.981 4.350 -0.003 0.000 0.280 84 T C -0.984 173.829 174.700 0.189 0.000 0.995 84 T CA -0.573 61.603 62.100 0.126 0.000 1.009 84 T CB 0.229 69.130 68.868 0.055 0.000 0.955 84 T HN 0.426 nan 8.240 nan 0.000 0.452 85 F N 1.101 121.007 119.950 -0.073 0.000 2.593 85 F HA 0.862 5.386 4.527 -0.005 0.000 0.320 85 F C -0.963 174.715 175.800 -0.203 0.000 1.060 85 F CA -1.823 55.930 58.000 -0.411 0.000 0.940 85 F CB 1.034 39.344 39.000 -1.150 0.000 1.268 85 F HN 0.653 nan 8.300 nan 0.000 0.475 86 Y N -0.546 119.746 120.300 -0.014 0.000 2.615 86 Y HA 0.643 5.190 4.550 -0.004 0.000 0.341 86 Y C -1.166 174.865 175.900 0.218 0.000 1.089 86 Y CA -2.384 55.781 58.100 0.109 0.000 1.049 86 Y CB 0.777 39.260 38.460 0.038 0.000 1.296 86 Y HN 1.033 nan 8.280 nan 0.000 0.470 87 C N 2.735 122.305 119.300 0.451 0.000 2.325 87 C HA 0.371 4.829 4.460 -0.003 0.000 0.347 87 C C 1.485 176.633 174.990 0.263 0.000 1.263 87 C CA 0.493 59.660 59.018 0.249 0.000 1.806 87 C CB -0.249 27.593 27.740 0.170 0.000 2.405 87 C HN 1.055 nan 8.230 nan 0.000 0.537 88 T N 6.694 121.335 114.554 0.146 0.000 2.580 88 T HA -0.109 4.239 4.350 -0.003 0.000 0.265 88 T C -0.592 174.095 174.700 -0.022 0.000 1.063 88 T CA 2.624 64.808 62.100 0.141 0.000 1.170 88 T CB -1.030 67.860 68.868 0.036 0.000 0.863 88 T HN 0.779 nan 8.240 nan 0.000 0.418 89 P HA -0.095 nan 4.420 nan 0.000 0.216 89 P C 0.475 177.460 177.300 -0.525 0.000 1.150 89 P CA 1.519 64.374 63.100 -0.409 0.000 0.837 89 P CB -0.261 31.057 31.700 -0.637 0.000 0.786 90 H N -1.403 117.574 119.070 -0.155 0.000 2.507 90 H HA 0.230 4.787 4.556 0.001 0.000 0.294 90 H C 1.954 177.253 175.328 -0.048 0.000 1.064 90 H CA -0.211 55.700 56.048 -0.228 0.000 1.138 90 H CB 0.100 29.594 29.762 -0.447 0.000 1.515 90 H HN 0.070 nan 8.280 nan 0.000 0.547 91 K N 0.809 121.240 120.400 0.053 0.000 2.032 91 K HA -0.194 4.124 4.320 -0.003 0.000 0.209 91 K C 2.415 179.018 176.600 0.005 0.000 1.048 91 K CA 1.538 57.848 56.287 0.039 0.000 0.927 91 K CB -0.004 32.453 32.500 -0.072 0.000 0.712 91 K HN 0.290 nan 8.250 nan 0.000 0.441 92 S N 0.047 115.744 115.700 -0.005 0.000 2.399 92 S HA -0.100 4.368 4.470 -0.003 0.000 0.231 92 S C 1.749 176.385 174.600 0.060 0.000 1.022 92 S CA 1.138 59.344 58.200 0.009 0.000 0.983 92 S CB -0.228 62.975 63.200 0.005 0.000 0.803 92 S HN 0.399 nan 8.310 nan 0.000 0.480 93 A N 0.508 123.398 122.820 0.117 0.000 2.252 93 A HA 0.305 4.623 4.320 -0.003 0.000 0.207 93 A C 0.904 178.589 177.584 0.169 0.000 1.194 93 A CA 0.554 52.714 52.037 0.204 0.000 0.809 93 A CB -1.200 18.054 19.000 0.423 0.000 0.814 93 A HN 0.811 nan 8.150 nan 0.000 0.482 94 N N -2.698 116.067 118.700 0.109 0.000 2.818 94 N HA -0.167 4.572 4.740 -0.003 0.000 0.250 94 N C -0.016 175.555 175.510 0.103 0.000 1.108 94 N CA 0.747 53.844 53.050 0.079 0.000 0.745 94 N CB -1.350 37.170 38.487 0.055 0.000 1.104 94 N HN 0.632 nan 8.380 nan 0.000 0.557 95 M N 1.646 121.336 119.600 0.149 0.000 2.383 95 M HA 0.114 4.592 4.480 -0.003 0.000 0.337 95 M C -0.371 176.122 176.300 0.320 0.000 1.422 95 M CA 0.254 55.654 55.300 0.166 0.000 1.333 95 M CB -0.079 32.590 32.600 0.115 0.000 1.488 95 M HN 0.109 nan 8.290 nan 0.000 0.454 96 K N 3.013 123.590 120.400 0.295 0.000 2.555 96 K HA 0.935 5.253 4.320 -0.003 0.000 0.279 96 K C -1.211 175.288 176.600 -0.170 0.000 0.986 96 K CA -1.148 55.204 56.287 0.107 0.000 0.880 96 K CB 1.716 34.220 32.500 0.007 0.000 1.474 96 K HN 0.546 nan 8.250 nan 0.000 0.433 97 G N -0.053 108.217 108.800 -0.883 0.000 2.682 97 G HA2 0.617 4.575 3.960 -0.003 0.000 0.290 97 G HA3 0.617 4.575 3.960 -0.003 0.000 0.290 97 G C -1.428 172.789 174.900 -1.139 0.000 1.425 97 G CA -0.624 43.833 45.100 -1.071 0.000 0.807 97 G HN 0.806 nan 8.290 nan 0.000 0.482 98 T N -1.665 112.585 114.554 -0.505 0.000 2.887 98 T HA 0.724 5.072 4.350 -0.003 0.000 0.288 98 T C -0.814 174.011 174.700 0.208 0.000 1.021 98 T CA -0.775 61.243 62.100 -0.136 0.000 1.000 98 T CB 1.895 70.733 68.868 -0.050 0.000 1.034 98 T HN 0.618 nan 8.240 nan 0.000 0.467 99 L N 2.573 124.025 121.223 0.382 0.000 2.349 99 L HA 0.531 4.869 4.340 -0.003 0.000 0.278 99 L C -0.753 176.298 176.870 0.302 0.000 0.996 99 L CA -0.506 54.599 54.840 0.442 0.000 0.825 99 L CB 1.887 44.354 42.059 0.680 0.000 1.243 99 L HN 0.909 nan 8.230 nan 0.000 0.412 100 T N 3.891 118.558 114.554 0.189 0.000 2.767 100 T HA 0.425 4.773 4.350 -0.003 0.000 0.284 100 T C -0.229 174.551 174.700 0.133 0.000 0.973 100 T CA -0.302 61.869 62.100 0.117 0.000 0.996 100 T CB 1.754 70.657 68.868 0.058 0.000 0.927 100 T HN 0.295 nan 8.240 nan 0.000 0.456 101 V N 5.253 125.255 119.914 0.146 0.000 2.347 101 V HA 0.400 4.519 4.120 -0.003 0.000 0.280 101 V C 0.281 176.420 176.094 0.075 0.000 1.021 101 V CA -1.020 61.358 62.300 0.129 0.000 0.847 101 V CB 1.224 33.167 31.823 0.199 0.000 0.990 101 V HN 0.640 nan 8.190 nan 0.000 0.444 102 K N 0.000 120.430 120.400 0.049 0.000 2.780 102 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 102 K CA 0.000 56.305 56.287 0.031 0.000 0.838 102 K CB 0.000 32.513 32.500 0.022 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543