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 2j8u_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.324 176.300 0.040 0.000 1.140 0 M CA 0.000 55.321 55.300 0.035 0.000 0.988 0 M CB 0.000 32.632 32.600 0.054 0.000 1.302 1 I N 3.337 123.933 120.570 0.044 0.000 2.336 1 I HA 0.354 4.525 4.170 0.001 0.000 0.292 1 I C -0.546 175.644 176.117 0.122 0.000 0.991 1 I CA -0.454 60.865 61.300 0.032 0.000 1.227 1 I CB 1.800 39.764 38.000 -0.060 0.000 1.366 1 I HN 0.569 nan 8.210 nan 0.000 0.466 2 Q N 6.609 126.484 119.800 0.125 0.000 2.322 2 Q HA 0.561 4.901 4.340 0.001 0.000 0.265 2 Q C -0.925 175.179 176.000 0.174 0.000 0.985 2 Q CA -0.784 55.134 55.803 0.192 0.000 0.849 2 Q CB 2.525 31.358 28.738 0.158 0.000 1.274 2 Q HN 0.521 nan 8.270 nan 0.000 0.449 3 R N 0.994 121.633 120.500 0.231 0.000 2.534 3 R HA 0.355 4.696 4.340 0.001 0.000 0.301 3 R C -0.431 175.942 176.300 0.123 0.000 0.961 3 R CA -0.584 55.615 56.100 0.165 0.000 0.871 3 R CB 2.093 32.493 30.300 0.166 0.000 1.170 3 R HN 0.438 nan 8.270 nan 0.000 0.446 4 T N 3.555 118.155 114.554 0.076 0.000 2.884 4 T HA 0.264 4.615 4.350 0.001 0.000 0.298 4 T C -2.214 172.486 174.700 0.001 0.000 0.998 4 T CA -1.585 60.526 62.100 0.018 0.000 1.124 4 T CB 0.661 69.552 68.868 0.037 0.000 0.931 4 T HN 0.238 nan 8.240 nan 0.000 0.531 5 P HA 0.289 nan 4.420 nan 0.000 0.275 5 P C -1.009 176.299 177.300 0.014 0.000 1.228 5 P CA -0.323 62.759 63.100 -0.030 0.000 0.786 5 P CB 0.360 31.917 31.700 -0.238 0.000 0.927 6 K N 2.765 123.205 120.400 0.066 0.000 2.316 6 K HA 0.460 4.781 4.320 0.001 0.000 0.267 6 K C -0.363 176.277 176.600 0.067 0.000 1.025 6 K CA -0.378 55.950 56.287 0.067 0.000 0.896 6 K CB 0.634 33.189 32.500 0.092 0.000 1.124 6 K HN 0.391 nan 8.250 nan 0.000 0.451 7 I N 2.786 123.394 120.570 0.062 0.000 2.359 7 I HA 0.182 4.353 4.170 0.001 0.000 0.294 7 I C -0.205 176.001 176.117 0.148 0.000 0.987 7 I CA -0.558 60.789 61.300 0.078 0.000 1.225 7 I CB 1.323 39.342 38.000 0.032 0.000 1.366 7 I HN 0.372 nan 8.210 nan 0.000 0.466 8 Q N 5.680 125.624 119.800 0.240 0.000 2.290 8 Q HA 0.516 4.856 4.340 0.001 0.000 0.269 8 Q C -1.388 174.877 176.000 0.443 0.000 1.016 8 Q CA -0.731 55.270 55.803 0.330 0.000 0.754 8 Q CB 3.059 32.010 28.738 0.356 0.000 1.247 8 Q HN 0.451 nan 8.270 nan 0.000 0.451 9 V N 3.634 123.772 119.914 0.374 0.000 2.398 9 V HA 0.625 4.745 4.120 0.001 0.000 0.286 9 V C -0.749 175.640 176.094 0.492 0.000 1.026 9 V CA -0.643 61.842 62.300 0.309 0.000 0.868 9 V CB -0.180 31.787 31.823 0.239 0.000 0.982 9 V HN 0.728 nan 8.190 nan 0.000 0.443 10 Y N 1.634 122.018 120.300 0.141 0.000 2.713 10 Y HA 0.788 5.339 4.550 0.001 0.000 0.335 10 Y C -0.328 175.552 175.900 -0.032 0.000 1.222 10 Y CA -1.263 56.950 58.100 0.188 0.000 1.061 10 Y CB 1.006 39.571 38.460 0.175 0.000 1.314 10 Y HN 0.570 nan 8.280 nan 0.000 0.453 11 S N 0.720 116.547 115.700 0.211 0.000 2.593 11 S HA 0.476 4.946 4.470 0.001 0.000 0.297 11 S C 0.685 175.398 174.600 0.188 0.000 1.112 11 S CA -0.586 57.673 58.200 0.098 0.000 1.043 11 S CB 2.278 65.623 63.200 0.242 0.000 1.054 11 S HN 1.020 nan 8.310 nan 0.000 0.516 12 R N 0.598 121.156 120.500 0.097 0.000 2.073 12 R HA -0.039 4.302 4.340 0.001 0.000 0.234 12 R C 0.145 176.315 176.300 -0.217 0.000 1.134 12 R CA 1.209 57.270 56.100 -0.065 0.000 0.952 12 R CB -0.193 30.030 30.300 -0.128 0.000 0.850 12 R HN 0.778 nan 8.270 nan 0.000 0.433 13 H N -0.367 118.792 119.070 0.149 0.000 2.573 13 H HA 0.318 4.874 4.556 0.001 0.000 0.351 13 H C -2.307 173.106 175.328 0.142 0.000 1.163 13 H CA -2.687 53.432 56.048 0.118 0.000 1.205 13 H CB 1.296 31.109 29.762 0.085 0.000 1.605 13 H HN 0.048 nan 8.280 nan 0.000 0.525 14 P HA -0.036 nan 4.420 nan 0.000 0.260 14 P C -0.494 176.926 177.300 0.200 0.000 1.172 14 P CA 0.145 63.364 63.100 0.199 0.000 0.760 14 P CB 0.125 31.910 31.700 0.141 0.000 0.773 15 A N 3.610 126.581 122.820 0.251 0.000 2.524 15 A HA 0.131 4.452 4.320 0.001 0.000 0.250 15 A C 0.348 178.023 177.584 0.152 0.000 1.078 15 A CA 0.419 52.616 52.037 0.266 0.000 0.761 15 A CB -0.406 18.879 19.000 0.474 0.000 1.012 15 A HN 0.584 nan 8.150 nan 0.000 0.500 16 E N 2.400 122.655 120.200 0.092 0.000 2.260 16 E HA 0.213 4.563 4.350 0.001 0.000 0.266 16 E C -1.108 175.503 176.600 0.018 0.000 0.887 16 E CA -0.828 55.601 56.400 0.048 0.000 0.777 16 E CB 0.821 30.537 29.700 0.025 0.000 1.205 16 E HN 0.750 nan 8.360 nan 0.000 0.414 17 N N 2.013 120.732 118.700 0.033 0.000 2.447 17 N HA 0.173 4.913 4.740 0.001 0.000 0.263 17 N C 0.845 176.352 175.510 -0.005 0.000 1.226 17 N CA 1.460 54.524 53.050 0.025 0.000 0.906 17 N CB 1.257 39.770 38.487 0.044 0.000 1.060 17 N HN 0.884 nan 8.380 nan 0.000 0.468 18 G N 1.648 110.434 108.800 -0.024 0.000 2.258 18 G HA2 -0.268 3.692 3.960 0.001 0.000 0.233 18 G HA3 -0.268 3.692 3.960 0.001 0.000 0.233 18 G C -0.033 174.829 174.900 -0.064 0.000 1.006 18 G CA -0.145 44.935 45.100 -0.034 0.000 0.620 18 G HN 0.529 nan 8.290 nan 0.000 0.511 19 K N 1.786 122.137 120.400 -0.081 0.000 2.156 19 K HA 0.561 4.881 4.320 0.001 0.000 0.271 19 K C 0.689 177.187 176.600 -0.171 0.000 0.995 19 K CA 0.181 56.408 56.287 -0.100 0.000 0.890 19 K CB 1.586 34.041 32.500 -0.075 0.000 1.073 19 K HN 0.444 nan 8.250 nan 0.000 0.454 20 S N 2.344 117.940 115.700 -0.173 0.000 2.572 20 S HA 0.154 4.625 4.470 0.001 0.000 0.279 20 S C 0.082 174.527 174.600 -0.258 0.000 1.341 20 S CA -0.466 57.583 58.200 -0.252 0.000 1.043 20 S CB 0.670 63.752 63.200 -0.196 0.000 0.887 20 S HN 0.670 nan 8.310 nan 0.000 0.516 21 N N -0.243 118.212 118.700 -0.407 0.000 3.344 21 N HA 0.552 5.292 4.740 0.001 0.000 0.296 21 N C -2.150 173.229 175.510 -0.219 0.000 1.571 21 N CA -0.864 52.055 53.050 -0.219 0.000 0.844 21 N CB 1.103 39.420 38.487 -0.284 0.000 1.718 21 N HN 0.612 nan 8.380 nan 0.000 0.589 22 F N 0.869 120.919 119.950 0.168 0.000 2.518 22 F HA 0.490 5.017 4.527 0.001 0.000 0.323 22 F C -0.159 175.707 175.800 0.111 0.000 1.129 22 F CA -0.736 57.381 58.000 0.195 0.000 0.920 22 F CB 1.602 40.643 39.000 0.068 0.000 1.160 22 F HN 0.203 nan 8.300 nan 0.000 0.440 23 L N 5.141 126.363 121.223 -0.003 0.000 2.260 23 L HA 0.477 4.818 4.340 0.001 0.000 0.289 23 L C -0.837 175.852 176.870 -0.302 0.000 1.057 23 L CA -0.134 54.365 54.840 -0.567 0.000 0.811 23 L CB 0.057 41.357 42.059 -1.264 0.000 1.184 23 L HN 0.442 nan 8.230 nan 0.000 0.429 24 N N 3.600 122.034 118.700 -0.444 0.000 2.399 24 N HA 0.411 5.151 4.740 0.001 0.000 0.295 24 N C -1.313 173.955 175.510 -0.404 0.000 1.048 24 N CA -0.347 52.432 53.050 -0.451 0.000 0.886 24 N CB 1.778 39.727 38.487 -0.896 0.000 1.185 24 N HN 0.563 nan 8.380 nan 0.000 0.487 25 c N 3.566 122.123 118.600 -0.071 0.000 2.344 25 c HA 0.424 4.995 4.570 0.001 0.000 0.326 25 c C -1.149 173.109 174.090 0.281 0.000 1.201 25 c CA -0.776 55.599 56.329 0.077 0.000 1.410 25 c CB -1.324 41.206 42.510 0.033 0.000 2.070 25 c HN 0.701 nan 8.230 nan 0.000 0.445 26 Y N 6.887 127.340 120.300 0.255 0.000 2.417 26 Y HA 0.553 5.103 4.550 0.001 0.000 0.336 26 Y C -0.003 176.061 175.900 0.272 0.000 0.961 26 Y CA -0.590 57.709 58.100 0.330 0.000 1.215 26 Y CB 1.048 39.774 38.460 0.443 0.000 1.120 26 Y HN 0.656 nan 8.280 nan 0.000 0.499 27 V N 3.581 123.447 119.914 -0.079 0.000 2.439 27 V HA 0.877 4.998 4.120 0.001 0.000 0.282 27 V C -0.360 175.707 176.094 -0.045 0.000 1.039 27 V CA -0.260 61.987 62.300 -0.089 0.000 0.913 27 V CB 0.662 32.378 31.823 -0.178 0.000 0.983 27 V HN 0.786 nan 8.190 nan 0.000 0.460 28 S N 1.854 117.601 115.700 0.079 0.000 2.579 28 S HA 0.826 5.296 4.470 0.001 0.000 0.272 28 S C 0.488 175.242 174.600 0.257 0.000 1.141 28 S CA -0.068 58.230 58.200 0.162 0.000 0.843 28 S CB 1.365 64.524 63.200 -0.069 0.000 1.122 28 S HN 2.596 nan 8.310 nan 0.000 0.468 29 G N 0.613 109.520 108.800 0.177 0.000 2.147 29 G HA2 -0.170 3.790 3.960 0.001 0.000 0.244 29 G HA3 -0.170 3.790 3.960 0.001 0.000 0.244 29 G C -0.291 174.716 174.900 0.178 0.000 1.005 29 G CA 0.441 45.621 45.100 0.134 0.000 0.713 29 G HN 1.698 nan 8.290 nan 0.000 0.515 30 F N -0.950 119.081 119.950 0.135 0.000 2.432 30 F HA 0.904 5.431 4.527 0.000 0.000 0.329 30 F C -0.076 175.931 175.800 0.345 0.000 1.076 30 F CA -2.056 55.985 58.000 0.069 0.000 1.018 30 F CB 1.410 40.295 39.000 -0.193 0.000 1.201 30 F HN 0.201 nan 8.300 nan 0.000 0.489 31 H N 2.053 121.336 119.070 0.355 0.000 3.087 31 H HA 0.405 4.961 4.556 0.001 0.000 0.348 31 H C -2.931 172.649 175.328 0.421 0.000 1.092 31 H CA -1.538 54.746 56.048 0.393 0.000 1.285 31 H CB 2.663 32.580 29.762 0.257 0.000 1.875 31 H HN 0.513 nan 8.280 nan 0.000 0.512 32 P HA 0.053 nan 4.420 nan 0.000 0.289 32 P C 0.509 177.754 177.300 -0.092 0.000 1.299 32 P CA -0.149 62.816 63.100 -0.225 0.000 0.766 32 P CB 0.858 32.461 31.700 -0.163 0.000 1.226 33 S N -2.385 112.990 115.700 -0.542 0.000 2.428 33 S HA -0.096 4.375 4.470 0.001 0.000 0.230 33 S C 0.749 175.297 174.600 -0.088 0.000 1.014 33 S CA 0.528 58.332 58.200 -0.660 0.000 0.957 33 S CB -1.070 61.441 63.200 -1.148 0.000 0.784 33 S HN 0.439 nan 8.310 nan 0.000 0.499 34 D N 1.284 121.615 120.400 -0.115 0.000 2.412 34 D HA 0.402 5.043 4.640 0.001 0.000 0.257 34 D C -0.648 175.601 176.300 -0.084 0.000 1.217 34 D CA 0.300 54.236 54.000 -0.105 0.000 0.897 34 D CB 0.015 40.729 40.800 -0.143 0.000 1.132 34 D HN 0.466 nan 8.370 nan 0.000 0.493 35 I N 2.180 122.703 120.570 -0.079 0.000 2.841 35 I HA 0.267 4.437 4.170 0.001 0.000 0.298 35 I C -1.222 174.803 176.117 -0.153 0.000 1.304 35 I CA -0.687 60.543 61.300 -0.117 0.000 1.019 35 I CB 1.795 39.617 38.000 -0.295 0.000 1.282 35 I HN 0.222 nan 8.210 nan 0.000 0.432 36 E N 5.597 125.693 120.200 -0.173 0.000 2.165 36 E HA 0.571 4.921 4.350 0.001 0.000 0.266 36 E C -1.536 174.893 176.600 -0.286 0.000 0.889 36 E CA -0.688 55.600 56.400 -0.186 0.000 0.756 36 E CB 2.627 32.249 29.700 -0.131 0.000 1.131 36 E HN 0.248 nan 8.360 nan 0.000 0.411 37 V N 3.666 123.322 119.914 -0.429 0.000 2.525 37 V HA 0.310 4.430 4.120 0.001 0.000 0.299 37 V C -0.876 174.926 176.094 -0.486 0.000 1.034 37 V CA -0.871 61.046 62.300 -0.639 0.000 0.863 37 V CB 1.867 32.894 31.823 -1.327 0.000 0.999 37 V HN 0.643 nan 8.190 nan 0.000 0.423 38 D N 3.999 124.232 120.400 -0.278 0.000 2.646 38 D HA 0.602 5.243 4.640 0.001 0.000 0.245 38 D C -0.613 175.624 176.300 -0.105 0.000 1.099 38 D CA -0.299 53.615 54.000 -0.144 0.000 0.849 38 D CB 2.851 43.597 40.800 -0.090 0.000 1.448 38 D HN 0.306 nan 8.370 nan 0.000 0.489 39 L N 1.817 123.007 121.223 -0.054 0.000 2.307 39 L HA 0.464 4.804 4.340 0.001 0.000 0.282 39 L C -0.281 176.582 176.870 -0.012 0.000 1.051 39 L CA -0.596 54.223 54.840 -0.034 0.000 0.804 39 L CB 0.904 42.944 42.059 -0.032 0.000 1.197 39 L HN 0.124 nan 8.230 nan 0.000 0.431 40 L N 3.814 125.039 121.223 0.002 0.000 2.334 40 L HA 0.538 4.878 4.340 0.001 0.000 0.276 40 L C -0.275 176.590 176.870 -0.007 0.000 1.014 40 L CA -0.612 54.226 54.840 -0.003 0.000 0.815 40 L CB 1.853 43.905 42.059 -0.012 0.000 1.268 40 L HN 0.480 nan 8.230 nan 0.000 0.428 41 K N 3.207 123.564 120.400 -0.071 0.000 2.521 41 K HA 0.268 4.588 4.320 0.001 0.000 0.248 41 K C -0.538 175.945 176.600 -0.195 0.000 0.978 41 K CA -0.402 55.741 56.287 -0.239 0.000 0.947 41 K CB 0.435 32.840 32.500 -0.159 0.000 1.165 41 K HN 0.668 nan 8.250 nan 0.000 0.445 42 N N 2.932 121.507 118.700 -0.209 0.000 2.747 42 N HA -0.208 4.533 4.740 0.001 0.000 0.249 42 N C 0.511 175.981 175.510 -0.067 0.000 1.107 42 N CA 1.464 54.443 53.050 -0.118 0.000 0.707 42 N CB -1.253 37.169 38.487 -0.109 0.000 1.054 42 N HN 1.080 nan 8.380 nan 0.000 0.555 43 G N -0.533 108.234 108.800 -0.055 0.000 2.195 43 G HA2 -0.331 3.629 3.960 0.001 0.000 0.246 43 G HA3 -0.331 3.629 3.960 0.001 0.000 0.246 43 G C -0.212 174.669 174.900 -0.032 0.000 0.984 43 G CA 0.578 45.658 45.100 -0.034 0.000 0.633 43 G HN 0.613 nan 8.290 nan 0.000 0.525 44 E N 0.411 120.588 120.200 -0.039 0.000 2.191 44 E HA 0.534 4.885 4.350 0.001 0.000 0.278 44 E C 0.533 177.119 176.600 -0.022 0.000 0.972 44 E CA -0.975 55.408 56.400 -0.028 0.000 0.804 44 E CB 0.639 30.323 29.700 -0.028 0.000 1.110 44 E HN 0.299 nan 8.360 nan 0.000 0.394 45 R N 4.266 124.756 120.500 -0.016 0.000 2.442 45 R HA 0.163 4.504 4.340 0.001 0.000 0.291 45 R C -0.348 175.951 176.300 -0.000 0.000 1.069 45 R CA -0.171 55.923 56.100 -0.011 0.000 1.022 45 R CB 0.349 30.641 30.300 -0.013 0.000 0.976 45 R HN 0.516 nan 8.270 nan 0.000 0.443 46 I N 4.543 125.118 120.570 0.008 0.000 2.395 46 I HA -0.004 4.167 4.170 0.001 0.000 0.289 46 I C 1.359 177.486 176.117 0.017 0.000 1.023 46 I CA -0.355 60.957 61.300 0.020 0.000 1.350 46 I CB 1.490 39.509 38.000 0.033 0.000 1.409 46 I HN 0.656 nan 8.210 nan 0.000 0.507 47 E N 5.462 125.672 120.200 0.018 0.000 2.005 47 E HA -0.131 4.219 4.350 0.001 0.000 0.191 47 E C 0.648 177.258 176.600 0.015 0.000 0.987 47 E CA 1.124 57.533 56.400 0.015 0.000 0.814 47 E CB -0.159 29.549 29.700 0.014 0.000 0.772 47 E HN 0.564 nan 8.360 nan 0.000 0.453 48 K N 1.793 122.202 120.400 0.014 0.000 2.121 48 K HA 0.270 4.591 4.320 0.001 0.000 0.235 48 K C -0.573 176.024 176.600 -0.006 0.000 1.200 48 K CA -0.030 56.261 56.287 0.007 0.000 1.115 48 K CB 0.080 32.588 32.500 0.014 0.000 1.474 48 K HN -0.206 nan 8.250 nan 0.000 0.295 49 V N 2.850 122.757 119.914 -0.012 0.000 2.378 49 V HA 0.176 4.297 4.120 0.001 0.000 0.288 49 V C -0.314 175.714 176.094 -0.110 0.000 1.016 49 V CA -0.760 61.520 62.300 -0.033 0.000 0.840 49 V CB 1.207 33.062 31.823 0.054 0.000 0.994 49 V HN 0.629 nan 8.190 nan 0.000 0.431 50 E N 4.421 124.407 120.200 -0.358 0.000 2.204 50 E HA 0.487 4.837 4.350 0.001 0.000 0.276 50 E C -0.797 175.344 176.600 -0.765 0.000 0.974 50 E CA -0.660 55.411 56.400 -0.548 0.000 0.815 50 E CB 1.545 30.865 29.700 -0.634 0.000 1.119 50 E HN 0.859 nan 8.360 nan 0.000 0.393 51 H N -0.531 118.164 119.070 -0.625 0.000 2.621 51 H HA 0.419 4.975 4.556 0.000 0.000 0.360 51 H C -0.438 174.741 175.328 -0.249 0.000 1.163 51 H CA -1.071 54.563 56.048 -0.690 0.000 1.194 51 H CB 1.300 30.275 29.762 -1.313 0.000 1.649 51 H HN 0.492 nan 8.280 nan 0.000 0.532 52 S N 1.918 117.624 115.700 0.009 0.000 2.600 52 S HA 0.052 4.523 4.470 0.001 0.000 0.265 52 S C -0.157 174.478 174.600 0.057 0.000 1.325 52 S CA -0.790 57.458 58.200 0.080 0.000 1.002 52 S CB 0.573 63.886 63.200 0.188 0.000 0.921 52 S HN 0.639 nan 8.310 nan 0.000 0.554 53 D N 0.940 121.358 120.400 0.029 0.000 2.382 53 D HA 0.175 4.816 4.640 0.001 0.000 0.245 53 D C 0.068 176.391 176.300 0.039 0.000 1.120 53 D CA -0.314 53.709 54.000 0.037 0.000 0.890 53 D CB 0.588 41.393 40.800 0.008 0.000 1.201 53 D HN 0.493 nan 8.370 nan 0.000 0.433 54 L N 1.929 123.193 121.223 0.069 0.000 2.513 54 L HA 0.106 4.446 4.340 0.001 0.000 0.272 54 L C 0.131 177.004 176.870 0.006 0.000 1.187 54 L CA 0.955 55.836 54.840 0.068 0.000 0.895 54 L CB 0.344 42.475 42.059 0.120 0.000 1.147 54 L HN 0.273 nan 8.230 nan 0.000 0.483 55 S N 4.034 119.627 115.700 -0.177 0.000 2.651 55 S HA 0.841 5.312 4.470 0.001 0.000 0.279 55 S C -0.977 173.406 174.600 -0.361 0.000 1.148 55 S CA -0.626 57.358 58.200 -0.360 0.000 0.837 55 S CB 0.887 63.772 63.200 -0.525 0.000 1.138 55 S HN 0.493 nan 8.310 nan 0.000 0.478 56 F N -0.151 119.711 119.950 -0.147 0.000 2.640 56 F HA 0.875 5.402 4.527 -0.000 0.000 0.324 56 F C 0.057 175.942 175.800 0.143 0.000 1.077 56 F CA -0.936 57.022 58.000 -0.071 0.000 0.965 56 F CB 0.849 39.605 39.000 -0.406 0.000 1.351 56 F HN 0.423 nan 8.300 nan 0.000 0.487 57 S N 0.110 115.993 115.700 0.304 0.000 2.666 57 S HA 0.256 4.727 4.470 0.001 0.000 0.279 57 S C 0.895 175.459 174.600 -0.061 0.000 1.149 57 S CA -0.625 57.629 58.200 0.090 0.000 1.020 57 S CB 1.267 64.486 63.200 0.033 0.000 1.127 57 S HN 0.728 nan 8.310 nan 0.000 0.537 58 K N 1.536 121.830 120.400 -0.177 0.000 2.148 58 K HA -0.093 4.228 4.320 0.001 0.000 0.204 58 K C 0.970 177.246 176.600 -0.539 0.000 1.050 58 K CA 1.528 57.608 56.287 -0.345 0.000 0.942 58 K CB -0.226 32.139 32.500 -0.225 0.000 0.724 58 K HN 0.635 nan 8.250 nan 0.000 0.446 59 D N -1.688 118.524 120.400 -0.312 0.000 2.325 59 D HA -0.097 4.543 4.640 0.001 0.000 0.234 59 D C -0.415 175.825 176.300 -0.100 0.000 1.122 59 D CA -0.103 53.764 54.000 -0.222 0.000 0.850 59 D CB -0.623 40.138 40.800 -0.065 0.000 0.921 59 D HN 0.408 nan 8.370 nan 0.000 0.513 60 W N 0.595 121.859 121.300 -0.060 0.000 2.869 60 W HA -0.263 4.399 4.660 0.002 0.000 0.285 60 W C 0.141 176.467 176.519 -0.322 0.000 1.098 60 W CA 0.404 57.597 57.345 -0.252 0.000 0.571 60 W CB -2.711 26.547 29.460 -0.337 0.000 2.131 60 W HN 0.196 nan 8.180 nan 0.000 1.367 61 S N 0.241 115.936 115.700 -0.008 0.000 2.523 61 S HA 0.627 5.098 4.470 0.001 0.000 0.275 61 S C -0.140 174.416 174.600 -0.073 0.000 1.281 61 S CA -0.816 57.371 58.200 -0.021 0.000 1.050 61 S CB 0.748 63.973 63.200 0.041 0.000 0.937 61 S HN 0.071 nan 8.310 nan 0.000 0.492 62 F N 2.341 122.189 119.950 -0.171 0.000 2.406 62 F HA 0.470 4.998 4.527 0.000 0.000 0.327 62 F C 0.366 175.953 175.800 -0.355 0.000 1.153 62 F CA -0.304 57.454 58.000 -0.403 0.000 1.218 62 F CB 0.543 38.971 39.000 -0.955 0.000 1.215 62 F HN 0.760 nan 8.300 nan 0.000 0.570 63 Y N -0.059 120.272 120.300 0.051 0.000 2.513 63 Y HA 0.798 5.349 4.550 0.002 0.000 0.340 63 Y C -2.057 174.014 175.900 0.284 0.000 1.055 63 Y CA -1.647 56.538 58.100 0.142 0.000 1.020 63 Y CB 0.985 39.493 38.460 0.080 0.000 1.301 63 Y HN 0.455 nan 8.280 nan 0.000 0.453 64 L N 4.073 125.526 121.223 0.384 0.000 2.409 64 L HA 0.596 4.936 4.340 0.001 0.000 0.262 64 L C -1.627 175.511 176.870 0.445 0.000 0.992 64 L CA -1.178 53.888 54.840 0.377 0.000 0.817 64 L CB 2.611 44.932 42.059 0.437 0.000 1.350 64 L HN 0.758 nan 8.230 nan 0.000 0.411 65 L N 2.096 123.598 121.223 0.463 0.000 2.342 65 L HA 0.513 4.854 4.340 0.001 0.000 0.276 65 L C -1.460 175.648 176.870 0.396 0.000 0.997 65 L CA 0.030 55.185 54.840 0.525 0.000 0.838 65 L CB 0.819 43.175 42.059 0.496 0.000 1.224 65 L HN 0.262 nan 8.230 nan 0.000 0.416 66 Y N 5.446 125.900 120.300 0.257 0.000 2.320 66 Y HA 0.591 5.141 4.550 0.001 0.000 0.334 66 Y C -0.536 175.457 175.900 0.154 0.000 1.055 66 Y CA -0.098 58.085 58.100 0.138 0.000 1.143 66 Y CB 1.251 39.737 38.460 0.045 0.000 1.193 66 Y HN 0.589 nan 8.280 nan 0.000 0.477 67 Y N -0.478 119.897 120.300 0.125 0.000 2.571 67 Y HA 0.773 5.323 4.550 0.001 0.000 0.341 67 Y C -0.953 175.014 175.900 0.113 0.000 1.076 67 Y CA -1.234 56.911 58.100 0.076 0.000 1.029 67 Y CB 1.888 40.381 38.460 0.055 0.000 1.308 67 Y HN 0.500 nan 8.280 nan 0.000 0.461 68 T N 1.290 115.993 114.554 0.249 0.000 2.932 68 T HA 0.248 4.598 4.350 0.001 0.000 0.318 68 T C -1.754 173.036 174.700 0.150 0.000 1.265 68 T CA -0.670 61.535 62.100 0.174 0.000 1.036 68 T CB 1.657 70.543 68.868 0.031 0.000 1.209 68 T HN 0.897 nan 8.240 nan 0.000 0.484 69 E N 2.980 123.169 120.200 -0.019 0.000 2.316 69 E HA 0.512 4.863 4.350 0.001 0.000 0.275 69 E C -0.982 175.561 176.600 -0.096 0.000 1.029 69 E CA -0.422 55.716 56.400 -0.437 0.000 0.871 69 E CB 0.361 29.710 29.700 -0.584 0.000 1.022 69 E HN 0.450 nan 8.360 nan 0.000 0.418 70 F N 0.533 120.248 119.950 -0.392 0.000 2.645 70 F HA 0.452 4.979 4.527 0.001 0.000 0.310 70 F C -1.361 174.293 175.800 -0.242 0.000 1.102 70 F CA -1.147 56.689 58.000 -0.272 0.000 0.952 70 F CB 1.349 40.133 39.000 -0.360 0.000 1.326 70 F HN 0.056 nan 8.300 nan 0.000 0.456 71 T N 4.387 118.706 114.554 -0.392 0.000 2.853 71 T HA 0.420 4.771 4.350 0.001 0.000 0.317 71 T C -2.730 171.758 174.700 -0.354 0.000 1.059 71 T CA -1.145 60.693 62.100 -0.437 0.000 0.954 71 T CB 0.738 69.504 68.868 -0.170 0.000 0.994 71 T HN 0.431 nan 8.240 nan 0.000 0.479 72 P HA 0.267 nan 4.420 nan 0.000 0.268 72 P C -0.250 177.120 177.300 0.116 0.000 1.205 72 P CA -0.001 63.058 63.100 -0.068 0.000 0.771 72 P CB 0.929 32.612 31.700 -0.027 0.000 0.858 73 T N -0.526 114.193 114.554 0.276 0.000 2.816 73 T HA 0.127 4.477 4.350 0.001 0.000 0.299 73 T C 0.960 175.779 174.700 0.198 0.000 1.230 73 T CA -0.523 61.689 62.100 0.186 0.000 1.007 73 T CB 1.521 70.473 68.868 0.140 0.000 1.289 73 T HN 0.478 nan 8.240 nan 0.000 0.508 74 E N 0.845 121.118 120.200 0.122 0.000 2.038 74 E HA -0.133 4.217 4.350 0.001 0.000 0.195 74 E C 1.365 178.020 176.600 0.091 0.000 1.000 74 E CA 1.532 57.986 56.400 0.091 0.000 0.803 74 E CB 0.048 29.782 29.700 0.057 0.000 0.750 74 E HN 0.525 nan 8.360 nan 0.000 0.448 75 K N 0.057 120.507 120.400 0.083 0.000 2.361 75 K HA 0.024 4.344 4.320 0.001 0.000 0.196 75 K C -0.260 176.375 176.600 0.058 0.000 1.039 75 K CA 0.124 56.446 56.287 0.058 0.000 1.001 75 K CB 0.302 32.825 32.500 0.039 0.000 0.795 75 K HN 0.083 nan 8.250 nan 0.000 0.495 76 D N 2.046 122.505 120.400 0.098 0.000 2.308 76 D HA 0.108 4.748 4.640 0.001 0.000 0.251 76 D C -0.443 175.891 176.300 0.056 0.000 1.127 76 D CA 0.186 54.206 54.000 0.034 0.000 0.876 76 D CB 0.980 41.812 40.800 0.054 0.000 1.176 76 D HN -0.009 nan 8.370 nan 0.000 0.446 77 E N 1.279 121.422 120.200 -0.095 0.000 2.191 77 E HA 0.390 4.741 4.350 0.001 0.000 0.274 77 E C -0.829 175.663 176.600 -0.181 0.000 0.948 77 E CA -0.719 55.683 56.400 0.003 0.000 0.802 77 E CB 1.379 31.084 29.700 0.010 0.000 1.137 77 E HN 0.362 nan 8.360 nan 0.000 0.397 78 Y N 0.337 120.794 120.300 0.261 0.000 2.462 78 Y HA 0.659 5.210 4.550 0.001 0.000 0.346 78 Y C 0.036 176.034 175.900 0.164 0.000 0.976 78 Y CA -0.695 57.502 58.100 0.162 0.000 1.044 78 Y CB 2.254 40.745 38.460 0.052 0.000 1.230 78 Y HN 0.598 nan 8.280 nan 0.000 0.455 79 A N 0.759 123.695 122.820 0.195 0.000 2.583 79 A HA 0.754 5.075 4.320 0.001 0.000 0.289 79 A C -1.843 175.775 177.584 0.057 0.000 1.151 79 A CA -0.754 51.362 52.037 0.131 0.000 0.695 79 A CB 1.320 20.371 19.000 0.084 0.000 1.290 79 A HN 0.816 nan 8.150 nan 0.000 0.419 80 c N 0.460 119.082 118.600 0.037 0.000 2.396 80 c HA 0.798 5.368 4.570 0.001 0.000 0.321 80 c C -0.116 173.953 174.090 -0.035 0.000 1.233 80 c CA -0.477 55.843 56.329 -0.015 0.000 1.440 80 c CB 0.404 42.904 42.510 -0.016 0.000 2.110 80 c HN 0.866 nan 8.230 nan 0.000 0.473 81 R N 4.668 125.126 120.500 -0.069 0.000 2.265 81 R HA 0.739 5.079 4.340 0.001 0.000 0.328 81 R C -1.482 174.743 176.300 -0.125 0.000 0.969 81 R CA -0.250 55.805 56.100 -0.076 0.000 0.832 81 R CB 1.044 31.306 30.300 -0.063 0.000 1.139 81 R HN 0.664 nan 8.270 nan 0.000 0.457 82 V N 4.778 124.623 119.914 -0.114 0.000 2.540 82 V HA 0.392 4.513 4.120 0.001 0.000 0.302 82 V C -0.413 175.617 176.094 -0.106 0.000 1.035 82 V CA -0.927 61.281 62.300 -0.153 0.000 0.873 82 V CB 1.747 33.469 31.823 -0.169 0.000 0.992 82 V HN 0.811 nan 8.190 nan 0.000 0.428 83 N N 2.630 121.265 118.700 -0.109 0.000 2.258 83 N HA 0.489 5.229 4.740 0.001 0.000 0.299 83 N C -1.578 173.924 175.510 -0.013 0.000 1.047 83 N CA -0.444 52.572 53.050 -0.057 0.000 0.814 83 N CB 1.920 40.368 38.487 -0.065 0.000 1.413 83 N HN 0.908 nan 8.380 nan 0.000 0.478 84 H N 1.296 120.307 119.070 -0.098 0.000 2.990 84 H HA 0.158 4.715 4.556 0.001 0.000 0.343 84 H C 0.893 176.198 175.328 -0.039 0.000 1.270 84 H CA -0.469 55.530 56.048 -0.081 0.000 1.118 84 H CB 1.993 31.709 29.762 -0.076 0.000 1.861 84 H HN 0.318 nan 8.280 nan 0.000 0.544 85 V N -0.292 119.380 119.914 -0.404 0.000 2.809 85 V HA -0.119 4.001 4.120 0.001 0.000 0.256 85 V C 1.973 178.081 176.094 0.024 0.000 1.080 85 V CA 2.023 64.219 62.300 -0.175 0.000 1.102 85 V CB -1.318 30.369 31.823 -0.226 0.000 0.705 85 V HN 0.806 nan 8.190 nan 0.000 0.475 86 T N -0.834 113.853 114.554 0.222 0.000 2.985 86 T HA 0.184 4.535 4.350 0.001 0.000 0.266 86 T C 0.740 175.511 174.700 0.118 0.000 1.076 86 T CA 0.395 62.613 62.100 0.198 0.000 1.135 86 T CB -0.607 68.415 68.868 0.256 0.000 0.890 86 T HN 0.451 nan 8.240 nan 0.000 0.480 87 L N 1.977 123.269 121.223 0.116 0.000 2.305 87 L HA 0.396 4.737 4.340 0.001 0.000 0.281 87 L C 1.718 178.606 176.870 0.031 0.000 1.085 87 L CA -0.515 54.361 54.840 0.060 0.000 0.813 87 L CB 1.402 43.492 42.059 0.051 0.000 1.157 87 L HN 0.083 nan 8.230 nan 0.000 0.436 88 S N 2.056 117.768 115.700 0.021 0.000 2.436 88 S HA 0.035 4.506 4.470 0.001 0.000 0.228 88 S C 0.582 175.183 174.600 0.001 0.000 1.014 88 S CA 0.898 59.103 58.200 0.009 0.000 0.950 88 S CB 0.201 63.407 63.200 0.009 0.000 0.784 88 S HN 0.703 nan 8.310 nan 0.000 0.504 89 Q N 0.724 120.524 119.800 0.001 0.000 2.421 89 Q HA 0.414 4.755 4.340 0.001 0.000 0.280 89 Q C -2.877 173.117 176.000 -0.010 0.000 1.085 89 Q CA -2.529 53.270 55.803 -0.006 0.000 0.807 89 Q CB 2.037 30.772 28.738 -0.005 0.000 1.405 89 Q HN 0.134 nan 8.270 nan 0.000 0.419 90 P HA -0.042 nan 4.420 nan 0.000 0.264 90 P C -0.974 176.312 177.300 -0.024 0.000 1.229 90 P CA 0.322 63.405 63.100 -0.029 0.000 0.780 90 P CB 0.338 32.016 31.700 -0.036 0.000 0.808 91 K N 4.243 124.628 120.400 -0.024 0.000 2.298 91 K HA 0.304 4.625 4.320 0.001 0.000 0.280 91 K C -0.315 176.273 176.600 -0.020 0.000 1.032 91 K CA -0.505 55.772 56.287 -0.016 0.000 0.958 91 K CB 0.242 32.734 32.500 -0.013 0.000 0.978 91 K HN 0.413 nan 8.250 nan 0.000 0.472 92 I N 4.479 125.045 120.570 -0.007 0.000 2.362 92 I HA 0.224 4.395 4.170 0.001 0.000 0.289 92 I C -0.836 175.292 176.117 0.019 0.000 0.994 92 I CA -1.101 60.199 61.300 0.001 0.000 1.158 92 I CB 1.914 39.915 38.000 0.002 0.000 1.315 92 I HN 0.212 nan 8.210 nan 0.000 0.451 93 V N 6.362 126.295 119.914 0.032 0.000 2.448 93 V HA 0.361 4.482 4.120 0.001 0.000 0.295 93 V C 0.055 176.204 176.094 0.091 0.000 1.025 93 V CA -0.919 61.417 62.300 0.059 0.000 0.859 93 V CB 1.625 33.489 31.823 0.069 0.000 0.988 93 V HN 0.628 nan 8.190 nan 0.000 0.431 94 K N 3.020 123.479 120.400 0.099 0.000 2.174 94 K HA 0.272 4.592 4.320 0.001 0.000 0.275 94 K C -0.672 176.053 176.600 0.209 0.000 1.015 94 K CA -0.526 55.845 56.287 0.140 0.000 0.933 94 K CB 1.493 34.049 32.500 0.093 0.000 1.025 94 K HN 0.702 nan 8.250 nan 0.000 0.463 95 W N 3.481 124.827 121.300 0.076 0.000 2.266 95 W HA 0.102 4.763 4.660 0.001 0.000 0.317 95 W C -0.705 175.875 176.519 0.101 0.000 1.310 95 W CA -0.132 57.267 57.345 0.091 0.000 1.207 95 W CB 0.497 30.007 29.460 0.084 0.000 1.199 95 W HN 0.459 nan 8.180 nan 0.000 0.544 96 D N 4.994 125.193 120.400 -0.336 0.000 2.505 96 D HA 0.202 4.842 4.640 0.001 0.000 0.250 96 D C 1.159 177.160 176.300 -0.499 0.000 1.164 96 D CA -0.555 53.170 54.000 -0.458 0.000 0.870 96 D CB 1.220 41.926 40.800 -0.156 0.000 1.160 96 D HN 0.580 nan 8.370 nan 0.000 0.549 97 R N 2.254 122.337 120.500 -0.695 0.000 2.153 97 R HA 0.067 4.408 4.340 0.001 0.000 0.218 97 R C 0.114 176.351 176.300 -0.104 0.000 1.072 97 R CA 0.611 56.537 56.100 -0.290 0.000 0.990 97 R CB 0.105 30.242 30.300 -0.271 0.000 0.889 97 R HN 0.233 nan 8.270 nan 0.000 0.452 98 D N 0.769 121.087 120.400 -0.136 0.000 2.349 98 D HA 0.013 4.654 4.640 0.001 0.000 0.224 98 D C 0.804 177.082 176.300 -0.037 0.000 1.029 98 D CA 0.226 54.186 54.000 -0.066 0.000 0.879 98 D CB 0.143 40.900 40.800 -0.071 0.000 0.906 98 D HN 0.286 nan 8.370 nan 0.000 0.528 99 M N 0.000 119.580 119.600 -0.034 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 99 M CB 0.000 32.605 32.600 0.008 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411