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 1woc_1_A DATA FIRST_RESID 2 DATA SEQUENCE TNRLVLSGTV CRAPLRKVSP SGIPHCQFVL EHRSVQEEAG FHRQAWCQXP DATA SEQUENCE VIVSGHENQA ITHSITVGSR ITVQGFISCH KAKNGLSKXV LHAEQIELI 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.697 174.700 -0.004 0.000 1.109 2 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 3 N N 1.531 120.238 118.700 0.012 0.000 2.827 3 N HA 0.353 5.094 4.740 0.001 0.000 0.240 3 N C -1.050 174.516 175.510 0.093 0.000 1.352 3 N CA -0.462 52.616 53.050 0.048 0.000 0.760 3 N CB 0.742 39.256 38.487 0.044 0.000 1.426 3 N HN 0.486 nan 8.380 nan 0.000 0.561 4 R N 3.621 124.161 120.500 0.066 0.000 2.514 4 R HA 0.413 4.753 4.340 0.001 0.000 0.296 4 R C -2.017 174.305 176.300 0.036 0.000 1.012 4 R CA -0.637 55.503 56.100 0.066 0.000 0.897 4 R CB 1.208 31.537 30.300 0.047 0.000 1.184 4 R HN 0.383 nan 8.270 nan 0.000 0.440 5 L N 4.769 126.008 121.223 0.027 0.000 2.346 5 L HA 0.577 4.918 4.340 0.001 0.000 0.276 5 L C -1.617 175.245 176.870 -0.013 0.000 1.006 5 L CA -0.547 54.288 54.840 -0.008 0.000 0.817 5 L CB 2.206 44.248 42.059 -0.029 0.000 1.272 5 L HN 0.360 nan 8.230 nan 0.000 0.421 6 V N 6.095 125.996 119.914 -0.021 0.000 2.407 6 V HA 0.591 4.712 4.120 0.001 0.000 0.291 6 V C -0.847 175.229 176.094 -0.031 0.000 1.018 6 V CA -0.451 61.842 62.300 -0.012 0.000 0.842 6 V CB 1.448 33.272 31.823 0.002 0.000 0.996 6 V HN 0.686 nan 8.190 nan 0.000 0.426 7 L N 5.245 126.455 121.223 -0.022 0.000 2.438 7 L HA 0.764 5.105 4.340 0.001 0.000 0.270 7 L C 0.149 177.054 176.870 0.058 0.000 0.972 7 L CA 0.175 54.999 54.840 -0.027 0.000 0.831 7 L CB 2.436 44.445 42.059 -0.083 0.000 1.273 7 L HN 0.763 nan 8.230 nan 0.000 0.405 8 S N 2.658 118.448 115.700 0.150 0.000 2.687 8 S HA 1.039 5.510 4.470 0.001 0.000 0.283 8 S C -0.073 174.652 174.600 0.209 0.000 1.170 8 S CA 0.092 58.386 58.200 0.158 0.000 1.008 8 S CB 1.816 65.096 63.200 0.133 0.000 1.026 8 S HN 1.279 nan 8.310 nan 0.000 0.541 9 G N -0.035 108.829 108.800 0.107 0.000 2.320 9 G HA2 0.478 4.439 3.960 0.001 0.000 0.296 9 G HA3 0.478 4.439 3.960 0.001 0.000 0.296 9 G C -1.534 173.395 174.900 0.048 0.000 1.306 9 G CA -0.704 44.438 45.100 0.070 0.000 0.836 9 G HN 0.837 nan 8.290 nan 0.000 0.517 10 T N 0.594 115.173 114.554 0.043 0.000 2.792 10 T HA 0.527 4.878 4.350 0.001 0.000 0.280 10 T C 0.187 174.918 174.700 0.053 0.000 0.990 10 T CA -0.337 61.783 62.100 0.034 0.000 0.960 10 T CB 1.701 70.585 68.868 0.027 0.000 0.939 10 T HN 0.606 nan 8.240 nan 0.000 0.439 11 V N 3.329 123.264 119.914 0.035 0.000 2.540 11 V HA 0.021 4.142 4.120 0.001 0.000 0.297 11 V C 1.470 177.595 176.094 0.052 0.000 1.024 11 V CA 0.038 62.371 62.300 0.055 0.000 1.105 11 V CB 0.016 31.798 31.823 -0.067 0.000 0.938 11 V HN 1.250 nan 8.190 nan 0.000 0.482 12 C N 3.814 123.164 119.300 0.083 0.000 3.336 12 C HA 0.529 4.990 4.460 0.001 0.000 0.291 12 C C 0.574 175.604 174.990 0.067 0.000 1.363 12 C CA -0.569 58.491 59.018 0.070 0.000 1.737 12 C CB -0.418 27.374 27.740 0.086 0.000 2.274 12 C HN 0.716 nan 8.230 nan 0.000 0.663 13 R N 1.495 122.044 120.500 0.083 0.000 2.510 13 R HA 0.628 4.969 4.340 0.001 0.000 0.287 13 R C -0.553 175.801 176.300 0.091 0.000 1.084 13 R CA 0.192 56.338 56.100 0.076 0.000 0.934 13 R CB 1.769 32.114 30.300 0.075 0.000 1.201 13 R HN 0.442 nan 8.270 nan 0.000 0.431 14 A N 5.529 128.378 122.820 0.049 0.000 2.483 14 A HA 0.411 4.731 4.320 0.001 0.000 0.238 14 A C -2.068 175.554 177.584 0.063 0.000 1.070 14 A CA -0.874 51.180 52.037 0.027 0.000 0.770 14 A CB -0.227 18.776 19.000 0.005 0.000 1.008 14 A HN 0.393 nan 8.150 nan 0.000 0.497 15 P HA 0.128 nan 4.420 nan 0.000 0.264 15 P C -0.663 176.667 177.300 0.050 0.000 1.183 15 P CA 0.346 63.502 63.100 0.093 0.000 0.763 15 P CB 0.350 32.057 31.700 0.013 0.000 0.807 16 L N 4.719 125.969 121.223 0.046 0.000 2.305 16 L HA 0.451 4.792 4.340 0.001 0.000 0.284 16 L C -0.139 176.711 176.870 -0.034 0.000 1.013 16 L CA -0.669 54.172 54.840 0.002 0.000 0.819 16 L CB 0.792 42.849 42.059 -0.004 0.000 1.227 16 L HN 0.310 nan 8.230 nan 0.000 0.417 17 R N 5.005 125.473 120.500 -0.052 0.000 2.407 17 R HA 0.613 4.954 4.340 0.001 0.000 0.303 17 R C -1.018 175.179 176.300 -0.172 0.000 0.981 17 R CA -0.735 55.303 56.100 -0.104 0.000 0.905 17 R CB 1.912 32.185 30.300 -0.045 0.000 1.099 17 R HN 0.558 nan 8.270 nan 0.000 0.459 18 K N 0.805 120.998 120.400 -0.346 0.000 2.439 18 K HA 0.580 4.900 4.320 0.001 0.000 0.260 18 K C -1.299 175.063 176.600 -0.396 0.000 1.032 18 K CA -0.973 55.080 56.287 -0.390 0.000 0.882 18 K CB 2.519 34.712 32.500 -0.511 0.000 1.420 18 K HN 0.122 nan 8.250 nan 0.000 0.455 19 V N 1.572 121.391 119.914 -0.158 0.000 2.525 19 V HA 0.197 4.317 4.120 0.001 0.000 0.299 19 V C -0.021 176.153 176.094 0.134 0.000 1.034 19 V CA -0.805 61.492 62.300 -0.005 0.000 0.863 19 V CB 1.589 33.413 31.823 0.002 0.000 0.999 19 V HN 0.977 nan 8.190 nan 0.000 0.423 20 S N 5.258 121.095 115.700 0.227 0.000 2.596 20 S HA 0.260 4.731 4.470 0.001 0.000 0.260 20 S C -1.509 173.139 174.600 0.079 0.000 1.336 20 S CA -0.521 57.773 58.200 0.157 0.000 0.993 20 S CB 0.598 63.826 63.200 0.047 0.000 0.923 20 S HN 0.564 nan 8.310 nan 0.000 0.567 21 P HA -0.073 nan 4.420 nan 0.000 0.218 21 P C 1.352 178.675 177.300 0.038 0.000 1.146 21 P CA 1.520 64.643 63.100 0.038 0.000 0.813 21 P CB -0.124 31.591 31.700 0.026 0.000 0.778 22 S N -2.951 112.773 115.700 0.040 0.000 2.535 22 S HA 0.352 4.822 4.470 0.001 0.000 0.214 22 S C 1.550 176.190 174.600 0.067 0.000 0.980 22 S CA 0.478 58.706 58.200 0.046 0.000 0.907 22 S CB -0.444 62.780 63.200 0.041 0.000 0.790 22 S HN 0.262 nan 8.310 nan 0.000 0.510 23 G N 1.098 109.939 108.800 0.068 0.000 2.192 23 G HA2 -0.155 3.806 3.960 0.001 0.000 0.193 23 G HA3 -0.155 3.806 3.960 0.001 0.000 0.193 23 G C -0.066 174.865 174.900 0.052 0.000 0.999 23 G CA -0.230 44.925 45.100 0.091 0.000 0.659 23 G HN 0.541 nan 8.290 nan 0.000 0.503 24 I N 3.756 124.327 120.570 0.002 0.000 2.436 24 I HA 0.260 4.431 4.170 0.001 0.000 0.289 24 I C -1.469 174.602 176.117 -0.077 0.000 1.083 24 I CA -1.823 59.390 61.300 -0.145 0.000 1.372 24 I CB 0.859 38.827 38.000 -0.052 0.000 1.408 24 I HN -0.028 nan 8.210 nan 0.000 0.516 25 P HA 0.188 nan 4.420 nan 0.000 0.278 25 P C -1.173 176.161 177.300 0.057 0.000 1.238 25 P CA 0.209 63.261 63.100 -0.080 0.000 0.794 25 P CB 1.016 32.640 31.700 -0.127 0.000 0.955 26 H N 0.101 119.131 119.070 -0.067 0.000 3.068 26 H HA 0.496 5.053 4.556 0.001 0.000 0.342 26 H C -1.113 174.194 175.328 -0.035 0.000 1.284 26 H CA -0.834 55.182 56.048 -0.053 0.000 1.181 26 H CB 0.884 30.612 29.762 -0.056 0.000 1.898 26 H HN 0.769 nan 8.280 nan 0.000 0.540 27 C N 1.503 120.808 119.300 0.009 0.000 3.171 27 C HA 0.773 5.233 4.460 0.001 0.000 0.308 27 C C -0.941 174.063 174.990 0.022 0.000 1.334 27 C CA -0.673 58.334 59.018 -0.018 0.000 1.473 27 C CB 2.237 29.987 27.740 0.017 0.000 1.866 27 C HN 0.978 nan 8.230 nan 0.000 0.465 28 Q N 1.006 120.821 119.800 0.024 0.000 2.359 28 Q HA 0.748 5.089 4.340 0.001 0.000 0.274 28 Q C -1.711 174.333 176.000 0.074 0.000 1.074 28 Q CA -0.199 55.572 55.803 -0.054 0.000 0.810 28 Q CB 2.316 30.993 28.738 -0.102 0.000 1.342 28 Q HN 1.007 nan 8.270 nan 0.000 0.427 29 F N -0.341 119.565 119.950 -0.073 0.000 2.754 29 F HA 0.797 5.324 4.527 0.001 0.000 0.320 29 F C -1.483 174.280 175.800 -0.061 0.000 1.156 29 F CA -1.089 56.876 58.000 -0.057 0.000 0.950 29 F CB 0.878 39.847 39.000 -0.051 0.000 1.388 29 F HN 0.088 nan 8.300 nan 0.000 0.485 30 V N 2.265 122.290 119.914 0.186 0.000 2.495 30 V HA 0.509 4.629 4.120 0.001 0.000 0.298 30 V C -1.039 175.156 176.094 0.167 0.000 1.031 30 V CA -0.613 61.715 62.300 0.046 0.000 0.871 30 V CB 1.484 33.322 31.823 0.025 0.000 0.988 30 V HN 0.752 nan 8.190 nan 0.000 0.432 31 L N 4.164 125.427 121.223 0.067 0.000 2.265 31 L HA 0.534 4.874 4.340 0.001 0.000 0.289 31 L C 0.036 176.919 176.870 0.021 0.000 1.033 31 L CA 0.129 55.038 54.840 0.115 0.000 0.814 31 L CB 1.272 43.399 42.059 0.113 0.000 1.203 31 L HN 0.794 nan 8.230 nan 0.000 0.423 32 E N 4.449 124.674 120.200 0.041 0.000 2.081 32 E HA 0.123 4.473 4.350 0.001 0.000 0.281 32 E C -1.025 175.588 176.600 0.022 0.000 0.986 32 E CA -0.454 55.947 56.400 0.002 0.000 0.796 32 E CB 0.360 30.116 29.700 0.092 0.000 1.085 32 E HN 0.636 nan 8.360 nan 0.000 0.398 33 H N 5.658 124.654 119.070 -0.124 0.000 2.502 33 H HA 0.386 4.942 4.556 0.001 0.000 0.327 33 H C -0.855 174.499 175.328 0.042 0.000 1.099 33 H CA -0.307 55.711 56.048 -0.050 0.000 1.323 33 H CB 0.663 30.374 29.762 -0.086 0.000 1.450 33 H HN 0.566 nan 8.280 nan 0.000 0.502 34 R N 3.034 123.161 120.500 -0.622 0.000 2.574 34 R HA 0.383 4.723 4.340 0.001 0.000 0.288 34 R C -1.126 174.899 176.300 -0.459 0.000 1.004 34 R CA -0.769 55.164 56.100 -0.278 0.000 0.895 34 R CB 2.084 32.355 30.300 -0.049 0.000 1.191 34 R HN 0.834 nan 8.270 nan 0.000 0.444 35 S N 0.054 115.661 115.700 -0.155 0.000 2.636 35 S HA 0.476 4.947 4.470 0.001 0.000 0.266 35 S C -1.381 173.266 174.600 0.077 0.000 1.147 35 S CA -0.843 57.344 58.200 -0.021 0.000 0.815 35 S CB 1.642 64.906 63.200 0.106 0.000 1.119 35 S HN 0.169 nan 8.310 nan 0.000 0.470 36 V N 2.288 122.241 119.914 0.064 0.000 2.448 36 V HA 0.626 4.746 4.120 0.001 0.000 0.295 36 V C -0.475 175.690 176.094 0.117 0.000 1.025 36 V CA -0.489 61.852 62.300 0.069 0.000 0.859 36 V CB 1.420 33.226 31.823 -0.028 0.000 0.988 36 V HN 0.867 nan 8.190 nan 0.000 0.431 37 Q N 2.093 121.989 119.800 0.159 0.000 2.990 37 Q HA 0.634 4.975 4.340 0.001 0.000 0.255 37 Q C -0.756 175.368 176.000 0.206 0.000 1.040 37 Q CA -0.767 55.134 55.803 0.163 0.000 0.897 37 Q CB 2.166 30.980 28.738 0.128 0.000 1.429 37 Q HN 0.765 nan 8.270 nan 0.000 0.497 38 E N 0.438 120.720 120.200 0.136 0.000 2.238 38 E HA 0.439 4.789 4.350 0.001 0.000 0.267 38 E C -1.456 175.182 176.600 0.064 0.000 0.887 38 E CA -0.108 56.341 56.400 0.082 0.000 0.769 38 E CB 1.664 31.378 29.700 0.023 0.000 1.187 38 E HN 0.406 nan 8.360 nan 0.000 0.416 39 E N 1.662 121.903 120.200 0.068 0.000 2.347 39 E HA 0.386 4.736 4.350 0.001 0.000 0.285 39 E C -1.111 175.557 176.600 0.113 0.000 0.925 39 E CA 0.190 56.636 56.400 0.077 0.000 0.779 39 E CB 1.540 31.292 29.700 0.087 0.000 1.233 39 E HN 0.686 nan 8.360 nan 0.000 0.414 40 A N 2.702 125.575 122.820 0.088 0.000 2.826 40 A HA -0.200 4.121 4.320 0.001 0.000 0.274 40 A C 1.123 178.785 177.584 0.129 0.000 1.443 40 A CA 1.825 53.939 52.037 0.129 0.000 0.833 40 A CB -2.346 16.763 19.000 0.182 0.000 1.023 40 A HN 1.751 nan 8.150 nan 0.000 0.600 41 G N -3.995 104.771 108.800 -0.057 0.000 2.147 41 G HA2 -0.056 3.905 3.960 0.001 0.000 0.244 41 G HA3 -0.056 3.905 3.960 0.001 0.000 0.244 41 G C -0.097 174.339 174.900 -0.774 0.000 1.005 41 G CA 0.583 45.459 45.100 -0.373 0.000 0.713 41 G HN 1.661 nan 8.290 nan 0.000 0.515 42 F N -1.520 118.365 119.950 -0.108 0.000 2.668 42 F HA 0.546 5.073 4.527 0.000 0.000 0.309 42 F C 0.435 176.159 175.800 -0.127 0.000 1.117 42 F CA -1.268 56.648 58.000 -0.139 0.000 0.951 42 F CB 0.980 39.951 39.000 -0.048 0.000 1.323 42 F HN 0.083 nan 8.300 nan 0.000 0.451 43 H N 0.492 119.690 119.070 0.213 0.000 2.732 43 H HA 0.525 5.082 4.556 0.001 0.000 0.351 43 H C -0.323 175.077 175.328 0.121 0.000 1.090 43 H CA -0.087 56.038 56.048 0.129 0.000 1.431 43 H CB 0.871 30.692 29.762 0.097 0.000 1.447 43 H HN 0.394 nan 8.280 nan 0.000 0.582 44 R N 1.946 122.587 120.500 0.236 0.000 2.533 44 R HA 0.207 4.548 4.340 0.001 0.000 0.288 44 R C -1.501 174.883 176.300 0.140 0.000 1.039 44 R CA -0.725 55.468 56.100 0.156 0.000 0.909 44 R CB 0.926 31.304 30.300 0.129 0.000 1.195 44 R HN 0.640 nan 8.270 nan 0.000 0.438 45 Q N 2.129 121.999 119.800 0.115 0.000 2.392 45 Q HA 0.534 4.875 4.340 0.001 0.000 0.262 45 Q C -0.607 175.486 176.000 0.154 0.000 1.003 45 Q CA 0.276 56.148 55.803 0.116 0.000 0.888 45 Q CB 1.371 30.160 28.738 0.085 0.000 1.260 45 Q HN 0.716 nan 8.270 nan 0.000 0.435 46 A N 2.591 125.529 122.820 0.197 0.000 2.393 46 A HA 0.686 5.007 4.320 0.001 0.000 0.306 46 A C -1.923 175.892 177.584 0.385 0.000 1.050 46 A CA -0.481 51.713 52.037 0.260 0.000 0.724 46 A CB 0.916 20.068 19.000 0.254 0.000 1.248 46 A HN 0.781 nan 8.150 nan 0.000 0.424 47 W N 1.995 123.387 121.300 0.153 0.000 3.248 47 W HA 0.562 5.222 4.660 0.001 0.000 0.311 47 W C -1.326 175.266 176.519 0.122 0.000 1.258 47 W CA -0.223 57.210 57.345 0.147 0.000 1.191 47 W CB 1.527 31.027 29.460 0.066 0.000 1.389 47 W HN 1.470 nan 8.180 nan 0.000 0.561 48 C N 3.082 121.700 119.300 -1.137 0.000 3.292 48 C HA 0.649 5.109 4.460 0.001 0.000 0.368 48 C C -1.045 173.312 174.990 -1.056 0.000 1.141 48 C CA -0.808 57.436 59.018 -1.291 0.000 1.194 48 C CB 1.207 28.642 27.740 -0.508 0.000 1.533 48 C HN 0.896 nan 8.230 nan 0.000 0.532 52 V N 3.024 122.596 119.914 -0.569 0.000 2.588 52 V HA 0.570 4.691 4.120 0.001 0.000 0.304 52 V C -0.491 175.198 176.094 -0.676 0.000 1.042 52 V CA -0.542 61.329 62.300 -0.714 0.000 0.877 52 V CB 1.972 33.138 31.823 -1.094 0.000 0.996 52 V HN 0.436 nan 8.190 nan 0.000 0.425 53 I N 4.830 125.077 120.570 -0.537 0.000 2.404 53 I HA 0.507 4.678 4.170 0.001 0.000 0.293 53 I C -0.310 175.654 176.117 -0.255 0.000 0.992 53 I CA -0.661 60.403 61.300 -0.393 0.000 1.149 53 I CB 1.911 39.609 38.000 -0.502 0.000 1.315 53 I HN 0.269 nan 8.210 nan 0.000 0.446 54 V N 5.449 125.303 119.914 -0.100 0.000 2.376 54 V HA 0.424 4.545 4.120 0.001 0.000 0.287 54 V C 0.081 176.194 176.094 0.031 0.000 1.015 54 V CA -0.378 61.913 62.300 -0.015 0.000 0.834 54 V CB 1.451 33.309 31.823 0.058 0.000 1.001 54 V HN 0.815 nan 8.190 nan 0.000 0.428 55 S N 2.735 118.455 115.700 0.033 0.000 2.537 55 S HA 0.956 5.427 4.470 0.001 0.000 0.301 55 S C 0.253 174.875 174.600 0.037 0.000 1.092 55 S CA -0.216 58.016 58.200 0.053 0.000 1.048 55 S CB 1.839 65.056 63.200 0.029 0.000 1.053 55 S HN 1.647 nan 8.310 nan 0.000 0.501 56 G N 1.101 109.908 108.800 0.011 0.000 2.770 56 G HA2 -0.067 3.894 3.960 0.001 0.000 0.686 56 G HA3 -0.067 3.894 3.960 0.001 0.000 0.686 56 G C -0.028 174.871 174.900 -0.000 0.000 1.180 56 G CA -0.779 44.324 45.100 0.005 0.000 0.767 56 G HN 0.725 nan 8.290 nan 0.000 0.646 57 H N 1.175 120.278 119.070 0.056 0.000 2.265 57 H HA -0.119 4.438 4.556 0.001 0.000 0.295 57 H C 2.356 177.712 175.328 0.047 0.000 1.084 57 H CA 2.016 58.096 56.048 0.053 0.000 1.261 57 H CB 0.119 29.909 29.762 0.046 0.000 1.360 57 H HN 0.820 nan 8.280 nan 0.000 0.487 58 E N 0.423 120.732 120.200 0.181 0.000 2.352 58 E HA -0.036 4.314 4.350 0.001 0.000 0.197 58 E C 0.689 177.331 176.600 0.071 0.000 1.224 58 E CA 0.122 56.587 56.400 0.108 0.000 1.118 58 E CB -0.009 29.743 29.700 0.086 0.000 1.198 58 E HN 0.236 nan 8.360 nan 0.000 0.454 59 N N -0.027 118.708 118.700 0.058 0.000 1.986 59 N HA -0.017 4.723 4.740 0.001 0.000 0.227 59 N C 0.770 176.272 175.510 -0.012 0.000 1.387 59 N CA 0.062 53.128 53.050 0.028 0.000 0.810 59 N CB 0.608 39.115 38.487 0.034 0.000 1.140 59 N HN 0.075 nan 8.380 nan 0.000 0.504 60 Q N 0.572 120.360 119.800 -0.020 0.000 2.245 60 Q HA 0.217 4.557 4.340 0.001 0.000 0.201 60 Q C 1.894 177.700 176.000 -0.322 0.000 0.955 60 Q CA 0.695 56.417 55.803 -0.136 0.000 0.870 60 Q CB -0.176 28.537 28.738 -0.043 0.000 0.945 60 Q HN 0.331 nan 8.270 nan 0.000 0.461 61 A N 2.026 124.799 122.820 -0.080 0.000 1.859 61 A HA -0.248 4.073 4.320 0.001 0.000 0.218 61 A C 1.986 179.525 177.584 -0.075 0.000 1.209 61 A CA 2.272 54.322 52.037 0.022 0.000 0.639 61 A CB -0.948 18.097 19.000 0.076 0.000 0.835 61 A HN 0.416 nan 8.150 nan 0.000 0.450 62 I N -0.223 120.307 120.570 -0.067 0.000 2.657 62 I HA -0.135 4.036 4.170 0.001 0.000 0.261 62 I C 2.059 178.101 176.117 -0.124 0.000 1.212 62 I CA 1.959 63.222 61.300 -0.062 0.000 1.453 62 I CB -1.865 36.116 38.000 -0.032 0.000 1.092 62 I HN 0.393 nan 8.210 nan 0.000 0.452 63 T N -2.576 111.837 114.554 -0.235 0.000 3.043 63 T HA -0.059 4.291 4.350 0.001 0.000 0.263 63 T C 1.705 176.254 174.700 -0.251 0.000 1.094 63 T CA 0.723 62.668 62.100 -0.258 0.000 1.127 63 T CB -0.753 67.975 68.868 -0.233 0.000 0.905 63 T HN 0.429 nan 8.240 nan 0.000 0.490 64 H N 1.018 120.061 119.070 -0.045 0.000 2.545 64 H HA 0.168 4.724 4.556 0.001 0.000 0.282 64 H C 2.359 177.653 175.328 -0.056 0.000 1.020 64 H CA 1.063 57.085 56.048 -0.044 0.000 1.243 64 H CB -0.156 29.591 29.762 -0.024 0.000 1.377 64 H HN 0.506 nan 8.280 nan 0.000 0.581 65 S N 0.475 116.181 115.700 0.010 0.000 2.517 65 S HA 0.039 4.510 4.470 0.001 0.000 0.214 65 S C 0.878 175.432 174.600 -0.076 0.000 0.991 65 S CA -0.458 57.730 58.200 -0.020 0.000 0.906 65 S CB -0.301 62.888 63.200 -0.018 0.000 0.789 65 S HN 0.295 nan 8.310 nan 0.000 0.513 66 I N 1.155 121.640 120.570 -0.142 0.000 2.342 66 I HA 0.669 4.840 4.170 0.001 0.000 0.291 66 I C -0.157 175.830 176.117 -0.216 0.000 1.010 66 I CA 0.198 61.362 61.300 -0.227 0.000 1.308 66 I CB 1.538 39.289 38.000 -0.414 0.000 1.400 66 I HN -0.029 nan 8.210 nan 0.000 0.488 67 T N 4.287 118.739 114.554 -0.170 0.000 2.654 67 T HA 0.518 4.869 4.350 0.001 0.000 0.289 67 T C -0.937 173.702 174.700 -0.101 0.000 1.062 67 T CA -0.573 61.454 62.100 -0.120 0.000 1.041 67 T CB 1.121 69.949 68.868 -0.067 0.000 1.417 67 T HN 0.478 nan 8.240 nan 0.000 0.510 68 V N 2.132 122.012 119.914 -0.056 0.000 2.540 68 V HA 0.447 4.568 4.120 0.001 0.000 0.297 68 V C 1.751 177.830 176.094 -0.026 0.000 1.024 68 V CA 1.580 63.862 62.300 -0.029 0.000 1.105 68 V CB 0.113 31.931 31.823 -0.008 0.000 0.938 68 V HN 1.352 nan 8.190 nan 0.000 0.482 69 G N 3.895 112.683 108.800 -0.019 0.000 2.195 69 G HA2 -0.220 3.741 3.960 0.001 0.000 0.224 69 G HA3 -0.220 3.741 3.960 0.001 0.000 0.224 69 G C 0.352 175.237 174.900 -0.026 0.000 0.990 69 G CA 0.050 45.141 45.100 -0.015 0.000 0.639 69 G HN 0.710 nan 8.290 nan 0.000 0.514 70 S N 1.272 116.942 115.700 -0.049 0.000 2.531 70 S HA 0.536 5.006 4.470 0.001 0.000 0.279 70 S C 0.557 175.131 174.600 -0.043 0.000 1.305 70 S CA -0.175 57.988 58.200 -0.061 0.000 1.058 70 S CB 0.837 63.970 63.200 -0.112 0.000 0.899 70 S HN 0.472 nan 8.310 nan 0.000 0.493 71 R N 2.733 123.217 120.500 -0.028 0.000 2.294 71 R HA 0.652 4.993 4.340 0.001 0.000 0.319 71 R C 0.037 176.334 176.300 -0.006 0.000 0.984 71 R CA -0.370 55.725 56.100 -0.008 0.000 0.861 71 R CB 0.610 30.908 30.300 -0.004 0.000 1.104 71 R HN 0.679 nan 8.270 nan 0.000 0.451 72 I N -2.350 118.228 120.570 0.013 0.000 3.354 72 I HA 0.626 4.796 4.170 0.001 0.000 0.316 72 I C -0.953 175.194 176.117 0.050 0.000 1.182 72 I CA -0.939 60.374 61.300 0.022 0.000 0.942 72 I CB 2.852 40.859 38.000 0.013 0.000 1.299 72 I HN 0.234 nan 8.210 nan 0.000 0.473 73 T N 1.885 116.469 114.554 0.050 0.000 2.879 73 T HA 0.600 4.951 4.350 0.001 0.000 0.290 73 T C -0.788 173.944 174.700 0.053 0.000 0.993 73 T CA -0.412 61.720 62.100 0.054 0.000 0.975 73 T CB 1.934 70.828 68.868 0.043 0.000 0.981 73 T HN 0.441 nan 8.240 nan 0.000 0.439 74 V N 3.787 123.731 119.914 0.050 0.000 2.555 74 V HA 0.616 4.736 4.120 0.001 0.000 0.302 74 V C -0.292 175.807 176.094 0.008 0.000 1.038 74 V CA -0.800 61.521 62.300 0.036 0.000 0.887 74 V CB 1.833 33.676 31.823 0.034 0.000 0.991 74 V HN 0.712 nan 8.190 nan 0.000 0.434 75 Q N 2.417 122.221 119.800 0.008 0.000 2.337 75 Q HA 0.799 5.140 4.340 0.001 0.000 0.266 75 Q C -0.358 175.642 176.000 -0.001 0.000 1.023 75 Q CA -0.024 55.783 55.803 0.007 0.000 0.829 75 Q CB 2.156 30.907 28.738 0.022 0.000 1.306 75 Q HN 1.034 nan 8.270 nan 0.000 0.449 76 G N 2.165 110.965 108.800 0.000 0.000 2.341 76 G HA2 0.403 4.364 3.960 0.001 0.000 0.299 76 G HA3 0.403 4.364 3.960 0.001 0.000 0.299 76 G C -1.759 173.171 174.900 0.050 0.000 1.274 76 G CA -0.442 44.656 45.100 -0.005 0.000 0.853 76 G HN 0.569 nan 8.290 nan 0.000 0.493 77 F N -0.098 119.874 119.950 0.036 0.000 2.523 77 F HA 0.869 5.397 4.527 0.001 0.000 0.329 77 F C 0.107 175.939 175.800 0.054 0.000 1.061 77 F CA -1.715 56.296 58.000 0.019 0.000 0.967 77 F CB 1.271 40.265 39.000 -0.010 0.000 1.218 77 F HN 0.607 nan 8.300 nan 0.000 0.480 78 I N 0.322 121.017 120.570 0.209 0.000 2.648 78 I HA 0.835 5.005 4.170 0.001 0.000 0.304 78 I C -0.496 175.746 176.117 0.209 0.000 1.009 78 I CA -0.623 60.752 61.300 0.125 0.000 1.114 78 I CB 1.822 39.849 38.000 0.046 0.000 1.293 78 I HN 0.721 nan 8.210 nan 0.000 0.449 79 S N 3.196 118.988 115.700 0.153 0.000 2.607 79 S HA 0.552 5.022 4.470 0.001 0.000 0.273 79 S C -1.465 173.049 174.600 -0.143 0.000 1.148 79 S CA -0.543 57.661 58.200 0.007 0.000 0.833 79 S CB 1.872 65.057 63.200 -0.024 0.000 1.130 79 S HN 0.930 nan 8.310 nan 0.000 0.470 80 C N 2.472 121.604 119.300 -0.281 0.000 2.329 80 C HA 0.851 5.311 4.460 0.001 0.000 0.329 80 C C -0.813 173.924 174.990 -0.421 0.000 1.275 80 C CA -0.117 58.760 59.018 -0.236 0.000 1.726 80 C CB -1.109 26.564 27.740 -0.112 0.000 2.291 80 C HN 0.995 nan 8.230 nan 0.000 0.514 81 H N 2.145 121.236 119.070 0.034 0.000 2.747 81 H HA 0.533 5.090 4.556 0.001 0.000 0.371 81 H C -0.864 174.473 175.328 0.014 0.000 1.161 81 H CA -0.758 55.308 56.048 0.030 0.000 1.167 81 H CB 0.973 30.758 29.762 0.038 0.000 1.732 81 H HN 0.420 nan 8.280 nan 0.000 0.544 82 K N 1.209 121.692 120.400 0.139 0.000 2.312 82 K HA 0.535 4.855 4.320 0.001 0.000 0.287 82 K C -0.113 176.527 176.600 0.066 0.000 1.062 82 K CA -0.398 55.934 56.287 0.075 0.000 0.934 82 K CB 0.969 33.501 32.500 0.053 0.000 1.027 82 K HN 0.642 nan 8.250 nan 0.000 0.478 83 A N 2.772 125.621 122.820 0.047 0.000 2.280 83 A HA 0.157 4.478 4.320 0.001 0.000 0.268 83 A C 0.842 178.441 177.584 0.024 0.000 1.111 83 A CA -0.238 51.818 52.037 0.031 0.000 0.814 83 A CB 0.267 19.282 19.000 0.024 0.000 1.093 83 A HN 0.790 nan 8.150 nan 0.000 0.498 84 K N 0.083 120.493 120.400 0.017 0.000 2.097 84 K HA -0.157 4.163 4.320 0.001 0.000 0.206 84 K C 1.565 178.174 176.600 0.015 0.000 1.049 84 K CA 1.902 58.198 56.287 0.014 0.000 0.933 84 K CB -0.307 32.200 32.500 0.011 0.000 0.717 84 K HN 0.725 nan 8.250 nan 0.000 0.442 85 N N -0.279 118.430 118.700 0.016 0.000 2.258 85 N HA -0.158 4.583 4.740 0.001 0.000 0.187 85 N C 1.184 176.704 175.510 0.016 0.000 1.012 85 N CA 0.788 53.848 53.050 0.015 0.000 0.870 85 N CB 0.009 38.505 38.487 0.017 0.000 0.977 85 N HN 0.407 nan 8.380 nan 0.000 0.434 86 G N 0.137 108.948 108.800 0.018 0.000 2.179 86 G HA2 -0.221 3.740 3.960 0.001 0.000 0.220 86 G HA3 -0.221 3.740 3.960 0.001 0.000 0.220 86 G C -0.055 174.857 174.900 0.019 0.000 0.990 86 G CA -0.345 44.766 45.100 0.018 0.000 0.646 86 G HN 0.114 nan 8.290 nan 0.000 0.517 87 L N 1.750 122.985 121.223 0.020 0.000 2.334 87 L HA 0.575 4.916 4.340 0.001 0.000 0.277 87 L C 0.832 177.716 176.870 0.023 0.000 1.075 87 L CA -0.697 54.154 54.840 0.019 0.000 0.804 87 L CB 1.548 43.618 42.059 0.018 0.000 1.174 87 L HN 0.105 nan 8.230 nan 0.000 0.438 88 S N 2.201 117.912 115.700 0.018 0.000 2.549 88 S HA 0.266 4.737 4.470 0.001 0.000 0.279 88 S C -0.130 174.482 174.600 0.019 0.000 1.321 88 S CA -0.314 57.897 58.200 0.018 0.000 1.054 88 S CB 1.106 64.308 63.200 0.004 0.000 0.899 88 S HN 0.524 nan 8.310 nan 0.000 0.497 92 L N 4.239 125.340 121.223 -0.202 0.000 2.262 92 L HA 0.562 4.903 4.340 0.001 0.000 0.288 92 L C -0.081 176.557 176.870 -0.386 0.000 1.035 92 L CA 0.330 55.032 54.840 -0.231 0.000 0.820 92 L CB 0.563 42.498 42.059 -0.205 0.000 1.204 92 L HN 0.690 nan 8.230 nan 0.000 0.424 93 H N 5.325 124.066 119.070 -0.548 0.000 2.846 93 H HA 0.356 4.912 4.556 0.001 0.000 0.278 93 H C 0.119 175.136 175.328 -0.519 0.000 1.117 93 H CA -0.122 55.542 56.048 -0.639 0.000 1.406 93 H CB 0.927 29.977 29.762 -1.186 0.000 1.445 93 H HN 0.854 nan 8.280 nan 0.000 0.469 94 A N 3.592 126.271 122.820 -0.236 0.000 2.488 94 A HA 0.035 4.356 4.320 0.001 0.000 0.249 94 A C 0.967 178.527 177.584 -0.039 0.000 1.083 94 A CA -0.064 51.901 52.037 -0.119 0.000 0.768 94 A CB 0.392 19.348 19.000 -0.074 0.000 1.017 94 A HN 0.841 nan 8.150 nan 0.000 0.496 95 E N 0.349 120.550 120.200 0.002 0.000 2.364 95 E HA 0.057 4.408 4.350 0.001 0.000 0.203 95 E C -0.245 176.380 176.600 0.043 0.000 0.888 95 E CA 0.279 56.711 56.400 0.053 0.000 0.989 95 E CB 0.310 30.067 29.700 0.095 0.000 0.985 95 E HN 0.758 nan 8.360 nan 0.000 0.499 96 Q N 0.467 120.286 119.800 0.032 0.000 2.379 96 Q HA 0.415 4.756 4.340 0.001 0.000 0.278 96 Q C -1.215 174.804 176.000 0.031 0.000 1.068 96 Q CA -0.545 55.277 55.803 0.032 0.000 0.816 96 Q CB 3.150 31.907 28.738 0.032 0.000 1.387 96 Q HN 0.040 nan 8.270 nan 0.000 0.413 97 I N 1.121 121.711 120.570 0.032 0.000 2.619 97 I HA 0.409 4.580 4.170 0.001 0.000 0.292 97 I C -1.260 174.872 176.117 0.025 0.000 1.100 97 I CA -0.516 60.807 61.300 0.038 0.000 1.043 97 I CB 2.261 40.290 38.000 0.049 0.000 1.239 97 I HN 0.787 nan 8.210 nan 0.000 0.420 98 E N 7.306 127.521 120.200 0.024 0.000 2.246 98 E HA 0.502 4.853 4.350 0.001 0.000 0.266 98 E C -1.404 175.201 176.600 0.009 0.000 0.880 98 E CA -0.652 55.758 56.400 0.015 0.000 0.762 98 E CB 1.825 31.536 29.700 0.018 0.000 1.180 98 E HN 0.562 nan 8.360 nan 0.000 0.416 99 L N 5.021 126.244 121.223 -0.001 0.000 2.464 99 L HA 0.314 4.655 4.340 0.001 0.000 0.264 99 L C 0.708 177.576 176.870 -0.004 0.000 1.199 99 L CA -0.435 54.399 54.840 -0.010 0.000 0.818 99 L CB -0.149 41.901 42.059 -0.016 0.000 1.102 99 L HN 0.800 nan 8.230 nan 0.000 0.473 100 I N 0.000 120.565 120.570 -0.008 0.000 2.984 100 I HA 0.000 4.171 4.170 0.001 0.000 0.288 100 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 100 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 100 I HN 0.000 nan 8.210 nan 0.000 0.494