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 3f43_1_A DATA FIRST_RESID -4 DATA SEQUENCE HHHHHXFPYK IVDDVVILXP NKELNIENAH LFKKWVFDEF LNKGYNKIFL DATA SEQUENCE VLSDVESIDS FSLGVIVNIL KSISSSGGFF ALVSPNEKVE RVLSLTNLDR DATA SEQUENCE IVKIYDTISE AXEEVRR 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 -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.545 175.328 0.361 0.000 0.993 -4 H CA 0.000 56.197 56.048 0.249 0.000 1.023 -4 H CB 0.000 29.894 29.762 0.220 0.000 1.292 -3 H N 4.156 123.031 119.070 -0.324 0.000 2.352 -3 H HA -0.102 4.451 4.556 -0.006 0.000 0.299 -3 H C 1.332 176.595 175.328 -0.109 0.000 1.097 -3 H CA 2.663 58.573 56.048 -0.231 0.000 1.311 -3 H CB 0.309 29.808 29.762 -0.438 0.000 1.377 -3 H HN 0.610 nan 8.280 nan 0.000 0.504 -2 H N -1.923 117.171 119.070 0.040 0.000 2.372 -2 H HA -0.071 4.481 4.556 -0.006 0.000 0.301 -2 H C 2.178 177.698 175.328 0.320 0.000 1.065 -2 H CA 1.138 57.252 56.048 0.109 0.000 1.364 -2 H CB -0.423 29.484 29.762 0.242 0.000 1.406 -2 H HN 0.496 nan 8.280 nan 0.000 0.521 -1 H N 0.214 119.591 119.070 0.512 0.000 2.292 -1 H HA -0.118 4.434 4.556 -0.006 0.000 0.292 -1 H C 0.850 176.407 175.328 0.381 0.000 1.100 -1 H CA 1.777 58.028 56.048 0.338 0.000 1.238 -1 H CB 0.137 30.100 29.762 0.335 0.000 1.355 -1 H HN 0.353 nan 8.280 nan 0.000 0.484 3 P HA 0.325 nan 4.420 nan 0.000 0.276 3 P C -1.572 176.042 177.300 0.522 0.000 1.235 3 P CA 0.110 63.423 63.100 0.354 0.000 0.772 3 P CB 0.194 32.029 31.700 0.224 0.000 0.871 4 Y N 0.271 120.785 120.300 0.357 0.000 2.656 4 Y HA 0.738 5.285 4.550 -0.004 0.000 0.334 4 Y C -1.312 174.704 175.900 0.193 0.000 1.179 4 Y CA -1.445 56.815 58.100 0.266 0.000 1.050 4 Y CB 1.623 40.249 38.460 0.277 0.000 1.308 4 Y HN 0.427 nan 8.280 nan 0.000 0.456 5 K N 1.864 122.357 120.400 0.156 0.000 2.508 5 K HA 0.761 5.078 4.320 -0.006 0.000 0.260 5 K C -2.007 174.658 176.600 0.109 0.000 0.949 5 K CA -0.857 55.460 56.287 0.049 0.000 0.834 5 K CB 2.794 35.306 32.500 0.019 0.000 1.365 5 K HN 0.784 nan 8.250 nan 0.000 0.437 6 I N 2.510 123.129 120.570 0.083 0.000 2.330 6 I HA 0.295 4.461 4.170 -0.006 0.000 0.289 6 I C -0.976 175.143 176.117 0.004 0.000 1.001 6 I CA -1.261 60.045 61.300 0.011 0.000 1.193 6 I CB 1.850 39.870 38.000 0.033 0.000 1.345 6 I HN 0.322 nan 8.210 nan 0.000 0.461 7 V N 5.146 125.034 119.914 -0.043 0.000 2.407 7 V HA 0.253 4.369 4.120 -0.006 0.000 0.291 7 V C -0.420 175.643 176.094 -0.051 0.000 1.018 7 V CA -0.660 61.620 62.300 -0.033 0.000 0.842 7 V CB 1.418 33.221 31.823 -0.034 0.000 0.996 7 V HN 0.788 nan 8.190 nan 0.000 0.426 8 D N 2.960 123.348 120.400 -0.020 0.000 2.697 8 D HA -0.221 4.415 4.640 -0.006 0.000 0.235 8 D C 0.776 177.055 176.300 -0.034 0.000 1.167 8 D CA 1.557 55.542 54.000 -0.025 0.000 0.656 8 D CB -1.020 39.756 40.800 -0.040 0.000 1.025 8 D HN 0.933 nan 8.370 nan 0.000 0.419 9 D N -2.752 117.653 120.400 0.009 0.000 2.978 9 D HA -0.260 4.376 4.640 -0.006 0.000 0.205 9 D C 0.283 176.588 176.300 0.008 0.000 1.093 9 D CA 1.297 55.326 54.000 0.050 0.000 1.006 9 D CB -0.919 39.890 40.800 0.014 0.000 1.116 9 D HN 0.373 nan 8.370 nan 0.000 0.419 10 V N 1.063 120.906 119.914 -0.118 0.000 2.407 10 V HA 0.516 4.632 4.120 -0.006 0.000 0.278 10 V C 0.769 176.680 176.094 -0.305 0.000 1.037 10 V CA -0.595 61.536 62.300 -0.282 0.000 0.900 10 V CB 1.803 33.290 31.823 -0.561 0.000 0.983 10 V HN 0.306 nan 8.190 nan 0.000 0.459 11 V N 6.951 126.653 119.914 -0.352 0.000 2.408 11 V HA 0.339 4.455 4.120 -0.006 0.000 0.267 11 V C 0.145 176.040 176.094 -0.332 0.000 1.047 11 V CA -0.105 61.915 62.300 -0.468 0.000 0.937 11 V CB 0.777 32.056 31.823 -0.905 0.000 0.999 11 V HN 0.634 nan 8.190 nan 0.000 0.472 12 I N 6.797 127.268 120.570 -0.164 0.000 2.306 12 I HA 0.354 4.520 4.170 -0.006 0.000 0.288 12 I C 0.066 176.267 176.117 0.141 0.000 1.036 12 I CA -0.100 61.215 61.300 0.025 0.000 1.221 12 I CB 0.764 38.813 38.000 0.081 0.000 1.385 12 I HN 0.433 nan 8.210 nan 0.000 0.472 16 N N 0.372 119.139 118.700 0.112 0.000 2.205 16 N HA 0.118 4.854 4.740 -0.006 0.000 0.201 16 N C 0.076 175.615 175.510 0.048 0.000 1.128 16 N CA 0.050 53.144 53.050 0.073 0.000 0.867 16 N CB 0.879 39.408 38.487 0.071 0.000 0.996 16 N HN 0.355 nan 8.380 nan 0.000 0.503 17 K N -0.492 119.936 120.400 0.047 0.000 2.439 17 K HA 0.259 4.576 4.320 -0.006 0.000 0.260 17 K C -0.967 175.634 176.600 0.002 0.000 1.032 17 K CA -0.935 55.370 56.287 0.029 0.000 0.882 17 K CB 1.563 34.088 32.500 0.042 0.000 1.420 17 K HN -0.175 nan 8.250 nan 0.000 0.455 18 E N 1.470 121.669 120.200 -0.002 0.000 2.502 18 E HA -0.023 4.323 4.350 -0.006 0.000 0.261 18 E C -1.392 175.182 176.600 -0.044 0.000 0.974 18 E CA 0.118 56.506 56.400 -0.019 0.000 0.936 18 E CB 0.300 29.996 29.700 -0.007 0.000 0.926 18 E HN 0.329 nan 8.360 nan 0.000 0.459 19 L N 5.754 126.928 121.223 -0.082 0.000 2.318 19 L HA 0.449 4.785 4.340 -0.006 0.000 0.277 19 L C -1.213 175.632 176.870 -0.042 0.000 1.008 19 L CA -0.131 54.629 54.840 -0.133 0.000 0.846 19 L CB 0.280 42.172 42.059 -0.279 0.000 1.220 19 L HN 0.741 nan 8.230 nan 0.000 0.423 20 N N 2.938 121.639 118.700 0.002 0.000 3.364 20 N HA 0.209 4.945 4.740 -0.006 0.000 0.294 20 N C 0.655 176.184 175.510 0.033 0.000 1.562 20 N CA -0.466 52.602 53.050 0.029 0.000 0.862 20 N CB 0.058 38.545 38.487 0.000 0.000 1.691 20 N HN 0.368 nan 8.380 nan 0.000 0.572 21 I N 0.163 120.696 120.570 -0.062 0.000 2.236 21 I HA -0.282 3.884 4.170 -0.006 0.000 0.249 21 I C 1.498 177.523 176.117 -0.154 0.000 1.102 21 I CA 1.813 62.931 61.300 -0.303 0.000 1.365 21 I CB -0.007 37.600 38.000 -0.655 0.000 1.051 21 I HN 0.578 nan 8.210 nan 0.000 0.420 22 E N 0.596 120.753 120.200 -0.072 0.000 2.106 22 E HA -0.220 4.126 4.350 -0.006 0.000 0.192 22 E C 1.208 177.846 176.600 0.064 0.000 0.984 22 E CA 1.454 57.846 56.400 -0.014 0.000 0.806 22 E CB -0.144 29.552 29.700 -0.007 0.000 0.750 22 E HN 0.703 nan 8.360 nan 0.000 0.458 23 N N -0.436 118.322 118.700 0.096 0.000 2.184 23 N HA 0.134 4.870 4.740 -0.006 0.000 0.206 23 N C 1.202 176.842 175.510 0.218 0.000 1.151 23 N CA 0.613 53.769 53.050 0.177 0.000 0.878 23 N CB 0.172 38.783 38.487 0.206 0.000 1.014 23 N HN 0.009 nan 8.380 nan 0.000 0.512 24 A N 1.032 123.977 122.820 0.208 0.000 1.865 24 A HA -0.233 4.083 4.320 -0.006 0.000 0.217 24 A C 2.205 179.979 177.584 0.317 0.000 1.191 24 A CA 1.879 54.074 52.037 0.262 0.000 0.623 24 A CB -1.266 17.928 19.000 0.323 0.000 0.826 24 A HN 0.508 nan 8.150 nan 0.000 0.444 25 H N -0.691 118.517 119.070 0.230 0.000 2.353 25 H HA -0.070 4.480 4.556 -0.010 0.000 0.300 25 H C 1.759 177.210 175.328 0.206 0.000 1.090 25 H CA 1.705 57.867 56.048 0.189 0.000 1.327 25 H CB -0.332 29.525 29.762 0.158 0.000 1.383 25 H HN 0.297 nan 8.280 nan 0.000 0.508 26 L N -0.588 120.717 121.223 0.136 0.000 2.042 26 L HA -0.123 4.214 4.340 -0.006 0.000 0.210 26 L C 2.185 179.213 176.870 0.264 0.000 1.076 26 L CA 1.801 56.736 54.840 0.158 0.000 0.749 26 L CB -1.012 41.225 42.059 0.297 0.000 0.893 26 L HN 0.350 nan 8.230 nan 0.000 0.432 27 F N 0.189 120.182 119.950 0.072 0.000 2.113 27 F HA -0.193 4.332 4.527 -0.005 0.000 0.297 27 F C 2.554 178.397 175.800 0.071 0.000 1.103 27 F CA 1.946 59.841 58.000 -0.175 0.000 1.248 27 F CB -0.380 38.366 39.000 -0.422 0.000 0.999 27 F HN 0.034 nan 8.300 nan 0.000 0.475 28 K N 1.237 121.733 120.400 0.159 0.000 2.009 28 K HA -0.280 4.036 4.320 -0.006 0.000 0.210 28 K C 2.252 178.910 176.600 0.097 0.000 1.049 28 K CA 2.007 58.378 56.287 0.141 0.000 0.929 28 K CB -0.593 32.001 32.500 0.156 0.000 0.714 28 K HN 0.324 nan 8.250 nan 0.000 0.440 29 K N -0.660 119.710 120.400 -0.050 0.000 2.063 29 K HA -0.196 4.121 4.320 -0.006 0.000 0.208 29 K C 2.119 178.740 176.600 0.035 0.000 1.048 29 K CA 1.730 57.977 56.287 -0.066 0.000 0.928 29 K CB -0.423 31.942 32.500 -0.225 0.000 0.713 29 K HN 0.280 nan 8.250 nan 0.000 0.442 30 W N 0.765 121.985 121.300 -0.133 0.000 2.358 30 W HA -0.195 4.461 4.660 -0.007 0.000 0.303 30 W C 1.527 177.864 176.519 -0.303 0.000 1.208 30 W CA 1.299 58.540 57.345 -0.173 0.000 1.274 30 W CB -0.347 29.096 29.460 -0.028 0.000 1.138 30 W HN -0.165 nan 8.180 nan 0.000 0.515 31 V N 0.684 120.389 119.914 -0.349 0.000 2.358 31 V HA -0.303 3.813 4.120 -0.006 0.000 0.246 31 V C 2.127 177.970 176.094 -0.418 0.000 1.047 31 V CA 2.005 64.005 62.300 -0.500 0.000 1.035 31 V CB -1.163 30.421 31.823 -0.398 0.000 0.658 31 V HN 0.085 nan 8.190 nan 0.000 0.452 32 F N 0.662 120.430 119.950 -0.303 0.000 2.102 32 F HA -0.149 4.376 4.527 -0.004 0.000 0.298 32 F C 2.351 177.981 175.800 -0.283 0.000 1.105 32 F CA 1.875 59.736 58.000 -0.231 0.000 1.239 32 F CB -0.585 38.326 39.000 -0.150 0.000 0.991 32 F HN 0.195 nan 8.300 nan 0.000 0.474 33 D N -0.185 120.126 120.400 -0.148 0.000 2.117 33 D HA -0.120 4.517 4.640 -0.006 0.000 0.198 33 D C 2.157 178.187 176.300 -0.450 0.000 0.982 33 D CA 1.151 55.014 54.000 -0.227 0.000 0.828 33 D CB -0.282 40.414 40.800 -0.173 0.000 0.967 33 D HN 0.260 nan 8.370 nan 0.000 0.464 34 E N -0.864 118.814 120.200 -0.870 0.000 2.170 34 E HA -0.009 4.337 4.350 -0.006 0.000 0.191 34 E C 1.494 177.303 176.600 -1.318 0.000 0.981 34 E CA 0.601 56.174 56.400 -1.379 0.000 0.830 34 E CB 0.085 28.317 29.700 -2.447 0.000 0.775 34 E HN 0.330 nan 8.360 nan 0.000 0.470 35 F N -0.558 119.073 119.950 -0.532 0.000 2.362 35 F HA 0.191 4.715 4.527 -0.005 0.000 0.264 35 F C 2.196 177.876 175.800 -0.200 0.000 0.905 35 F CA -0.229 57.547 58.000 -0.374 0.000 1.142 35 F CB -0.888 37.762 39.000 -0.583 0.000 1.250 35 F HN -0.187 nan 8.300 nan 0.000 0.771 36 L N 0.655 121.770 121.223 -0.180 0.000 2.046 36 L HA -0.198 4.138 4.340 -0.006 0.000 0.208 36 L C 1.690 178.478 176.870 -0.137 0.000 1.077 36 L CA 1.351 56.042 54.840 -0.247 0.000 0.747 36 L CB -0.654 41.029 42.059 -0.627 0.000 0.896 36 L HN 0.202 nan 8.230 nan 0.000 0.432 37 N N 0.164 118.800 118.700 -0.107 0.000 2.550 37 N HA -0.086 4.650 4.740 -0.006 0.000 0.186 37 N C 1.092 176.570 175.510 -0.054 0.000 1.110 37 N CA 0.850 53.873 53.050 -0.046 0.000 0.912 37 N CB 0.019 38.499 38.487 -0.011 0.000 0.968 37 N HN 0.401 nan 8.380 nan 0.000 0.448 38 K N -0.583 119.786 120.400 -0.052 0.000 2.372 38 K HA 0.235 4.551 4.320 -0.006 0.000 0.200 38 K C 0.626 177.174 176.600 -0.088 0.000 1.022 38 K CA 0.208 56.474 56.287 -0.035 0.000 1.125 38 K CB 0.788 33.303 32.500 0.025 0.000 0.855 38 K HN 0.102 nan 8.250 nan 0.000 0.524 39 G N 1.134 109.884 108.800 -0.085 0.000 2.175 39 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.244 39 G HA3 -0.278 3.678 3.960 -0.006 0.000 0.244 39 G C -0.404 174.389 174.900 -0.179 0.000 0.982 39 G CA -0.351 44.663 45.100 -0.143 0.000 0.641 39 G HN 0.298 nan 8.290 nan 0.000 0.527 40 Y N 1.914 122.174 120.300 -0.066 0.000 2.600 40 Y HA 0.389 4.935 4.550 -0.008 0.000 0.351 40 Y C 1.236 177.071 175.900 -0.109 0.000 1.042 40 Y CA -0.165 57.893 58.100 -0.071 0.000 1.333 40 Y CB 0.570 39.003 38.460 -0.044 0.000 1.172 40 Y HN 0.328 nan 8.280 nan 0.000 0.517 41 N N 1.290 120.009 118.700 0.032 0.000 2.282 41 N HA 0.067 4.803 4.740 -0.006 0.000 0.240 41 N C -0.793 174.746 175.510 0.048 0.000 1.182 41 N CA -0.371 52.672 53.050 -0.011 0.000 0.874 41 N CB 0.271 38.739 38.487 -0.032 0.000 1.126 41 N HN 0.357 nan 8.380 nan 0.000 0.516 42 K N 1.105 121.547 120.400 0.070 0.000 2.367 42 K HA 0.494 4.810 4.320 -0.006 0.000 0.263 42 K C -0.818 175.809 176.600 0.045 0.000 1.000 42 K CA -0.288 56.078 56.287 0.132 0.000 0.891 42 K CB 1.738 34.282 32.500 0.074 0.000 1.117 42 K HN 0.102 nan 8.250 nan 0.000 0.443 43 I N 3.301 123.988 120.570 0.195 0.000 2.569 43 I HA 0.382 4.548 4.170 -0.006 0.000 0.290 43 I C -1.079 175.356 176.117 0.530 0.000 1.088 43 I CA -0.994 60.404 61.300 0.164 0.000 1.047 43 I CB 1.439 39.491 38.000 0.086 0.000 1.237 43 I HN 0.328 nan 8.210 nan 0.000 0.421 44 F N 5.878 125.953 119.950 0.208 0.000 2.427 44 F HA 0.415 4.939 4.527 -0.006 0.000 0.346 44 F C -0.126 175.782 175.800 0.181 0.000 1.120 44 F CA -1.364 56.747 58.000 0.185 0.000 1.033 44 F CB 1.524 40.608 39.000 0.140 0.000 1.126 44 F HN 0.163 nan 8.300 nan 0.000 0.462 45 L N 5.316 126.747 121.223 0.347 0.000 2.272 45 L HA 0.527 4.863 4.340 -0.006 0.000 0.284 45 L C -0.884 176.090 176.870 0.173 0.000 1.045 45 L CA -0.383 54.634 54.840 0.295 0.000 0.842 45 L CB 0.623 42.895 42.059 0.356 0.000 1.224 45 L HN 0.293 nan 8.230 nan 0.000 0.430 46 V N 7.102 127.131 119.914 0.191 0.000 2.432 46 V HA 0.161 4.277 4.120 -0.006 0.000 0.271 46 V C 1.003 177.152 176.094 0.091 0.000 1.046 46 V CA -0.105 62.273 62.300 0.131 0.000 0.945 46 V CB 1.196 33.112 31.823 0.154 0.000 0.992 46 V HN 0.723 nan 8.190 nan 0.000 0.471 47 L N 3.259 124.512 121.223 0.050 0.000 2.769 47 L HA 0.117 4.453 4.340 -0.006 0.000 0.240 47 L C 2.033 178.915 176.870 0.020 0.000 1.163 47 L CA 0.115 54.969 54.840 0.024 0.000 0.962 47 L CB 0.287 42.349 42.059 0.004 0.000 1.258 47 L HN 0.711 nan 8.230 nan 0.000 0.513 48 S N 0.261 115.980 115.700 0.032 0.000 2.387 48 S HA -0.178 4.289 4.470 -0.006 0.000 0.230 48 S C 1.051 175.664 174.600 0.022 0.000 1.035 48 S CA 1.507 59.723 58.200 0.027 0.000 1.014 48 S CB -0.080 63.142 63.200 0.036 0.000 0.836 48 S HN 0.471 nan 8.310 nan 0.000 0.466 49 D N 0.481 120.897 120.400 0.026 0.000 2.402 49 D HA 0.199 4.835 4.640 -0.006 0.000 0.216 49 D C -0.596 175.710 176.300 0.010 0.000 1.128 49 D CA 0.129 54.142 54.000 0.022 0.000 0.833 49 D CB 0.620 41.440 40.800 0.033 0.000 0.971 49 D HN 0.145 nan 8.370 nan 0.000 0.503 50 V N 2.006 121.921 119.914 0.001 0.000 2.334 50 V HA 0.038 4.154 4.120 -0.006 0.000 0.267 50 V C 1.429 177.518 176.094 -0.008 0.000 1.040 50 V CA -0.211 62.081 62.300 -0.013 0.000 0.866 50 V CB 1.745 33.549 31.823 -0.031 0.000 1.019 50 V HN -0.113 nan 8.190 nan 0.000 0.468 51 E N 3.938 124.135 120.200 -0.006 0.000 2.106 51 E HA -0.060 4.286 4.350 -0.006 0.000 0.192 51 E C 0.821 177.419 176.600 -0.003 0.000 0.984 51 E CA 1.131 57.529 56.400 -0.003 0.000 0.806 51 E CB 0.273 29.973 29.700 -0.001 0.000 0.750 51 E HN 0.854 nan 8.360 nan 0.000 0.458 52 S N -1.180 114.517 115.700 -0.005 0.000 2.588 52 S HA 0.568 5.034 4.470 -0.006 0.000 0.269 52 S C -0.525 174.075 174.600 -0.001 0.000 1.157 52 S CA -0.736 57.463 58.200 -0.001 0.000 0.824 52 S CB 0.595 63.797 63.200 0.002 0.000 1.126 52 S HN 0.277 nan 8.310 nan 0.000 0.464 53 I N -0.686 119.888 120.570 0.007 0.000 2.740 53 I HA 0.892 5.058 4.170 -0.006 0.000 0.303 53 I C -1.097 175.041 176.117 0.035 0.000 1.044 53 I CA -0.832 60.479 61.300 0.018 0.000 1.064 53 I CB 1.983 39.995 38.000 0.020 0.000 1.249 53 I HN 0.818 nan 8.210 nan 0.000 0.433 54 D N 1.825 122.261 120.400 0.060 0.000 2.689 54 D HA 0.308 4.944 4.640 -0.006 0.000 0.255 54 D C 0.881 177.256 176.300 0.125 0.000 1.113 54 D CA -0.135 53.917 54.000 0.087 0.000 1.115 54 D CB 1.051 41.902 40.800 0.085 0.000 1.334 54 D HN 0.593 nan 8.370 nan 0.000 0.621 55 S N -0.985 114.815 115.700 0.166 0.000 2.399 55 S HA -0.131 4.335 4.470 -0.006 0.000 0.231 55 S C 1.787 176.469 174.600 0.138 0.000 1.022 55 S CA 0.551 58.834 58.200 0.137 0.000 0.983 55 S CB -0.788 62.489 63.200 0.129 0.000 0.803 55 S HN 0.409 nan 8.310 nan 0.000 0.480 56 F N 3.139 123.109 119.950 0.034 0.000 2.163 56 F HA 0.020 4.543 4.527 -0.006 0.000 0.297 56 F C 3.017 178.853 175.800 0.059 0.000 1.094 56 F CA 1.057 59.086 58.000 0.047 0.000 1.290 56 F CB -0.782 38.247 39.000 0.050 0.000 1.017 56 F HN 0.327 nan 8.300 nan 0.000 0.483 57 S N -0.079 115.755 115.700 0.223 0.000 2.406 57 S HA -0.124 4.342 4.470 -0.006 0.000 0.228 57 S C 2.082 176.751 174.600 0.114 0.000 1.020 57 S CA 0.768 59.050 58.200 0.136 0.000 0.965 57 S CB -0.901 62.339 63.200 0.066 0.000 0.798 57 S HN 0.348 nan 8.310 nan 0.000 0.488 58 L N 1.561 122.840 121.223 0.094 0.000 2.046 58 L HA -0.017 4.320 4.340 -0.006 0.000 0.208 58 L C 2.925 179.835 176.870 0.066 0.000 1.077 58 L CA 1.255 56.139 54.840 0.073 0.000 0.747 58 L CB -1.146 40.942 42.059 0.049 0.000 0.896 58 L HN 0.517 nan 8.230 nan 0.000 0.432 59 G N -0.698 108.121 108.800 0.031 0.000 2.442 59 G HA2 -0.207 3.749 3.960 -0.006 0.000 0.219 59 G HA3 -0.207 3.749 3.960 -0.006 0.000 0.219 59 G C 1.572 176.507 174.900 0.057 0.000 1.141 59 G CA 0.919 46.016 45.100 -0.004 0.000 0.763 59 G HN 0.210 nan 8.290 nan 0.000 0.554 60 V N 1.147 121.129 119.914 0.113 0.000 2.295 60 V HA -0.153 3.963 4.120 -0.006 0.000 0.246 60 V C 2.788 178.999 176.094 0.196 0.000 1.049 60 V CA 1.546 63.954 62.300 0.180 0.000 1.024 60 V CB -0.398 31.576 31.823 0.252 0.000 0.648 60 V HN 0.400 nan 8.190 nan 0.000 0.447 61 I N -0.305 120.386 120.570 0.202 0.000 2.208 61 I HA -0.240 3.926 4.170 -0.006 0.000 0.245 61 I C 2.393 178.639 176.117 0.216 0.000 1.097 61 I CA 1.367 62.825 61.300 0.263 0.000 1.363 61 I CB -0.452 37.695 38.000 0.245 0.000 1.051 61 I HN 0.152 nan 8.210 nan 0.000 0.413 62 V N 1.088 121.087 119.914 0.141 0.000 2.343 62 V HA -0.273 3.843 4.120 -0.006 0.000 0.247 62 V C 2.178 178.322 176.094 0.084 0.000 1.051 62 V CA 1.895 64.256 62.300 0.101 0.000 1.036 62 V CB -0.807 31.052 31.823 0.058 0.000 0.654 62 V HN 0.457 nan 8.190 nan 0.000 0.451 63 N N 0.115 118.873 118.700 0.097 0.000 2.120 63 N HA -0.068 4.669 4.740 -0.006 0.000 0.188 63 N C 1.771 177.392 175.510 0.185 0.000 1.024 63 N CA 1.523 54.654 53.050 0.135 0.000 0.852 63 N CB -0.276 38.288 38.487 0.129 0.000 1.003 63 N HN 0.441 nan 8.380 nan 0.000 0.424 64 I N 0.537 121.145 120.570 0.063 0.000 2.179 64 I HA -0.242 3.925 4.170 -0.006 0.000 0.242 64 I C 2.228 178.090 176.117 -0.425 0.000 1.088 64 I CA 0.602 61.726 61.300 -0.294 0.000 1.357 64 I CB -0.209 37.453 38.000 -0.563 0.000 1.051 64 I HN 0.066 nan 8.210 nan 0.000 0.409 65 L N 1.140 122.214 121.223 -0.248 0.000 2.042 65 L HA -0.225 4.112 4.340 -0.006 0.000 0.210 65 L C 2.380 179.237 176.870 -0.021 0.000 1.076 65 L CA 1.940 56.757 54.840 -0.038 0.000 0.749 65 L CB -0.666 41.510 42.059 0.195 0.000 0.893 65 L HN 0.079 nan 8.230 nan 0.000 0.432 66 K N -1.074 119.331 120.400 0.008 0.000 2.057 66 K HA -0.167 4.149 4.320 -0.006 0.000 0.207 66 K C 2.355 178.961 176.600 0.011 0.000 1.049 66 K CA 1.572 57.872 56.287 0.022 0.000 0.931 66 K CB -0.420 32.106 32.500 0.042 0.000 0.714 66 K HN 0.416 nan 8.250 nan 0.000 0.440 67 S N 0.956 116.660 115.700 0.007 0.000 2.356 67 S HA -0.109 4.357 4.470 -0.006 0.000 0.223 67 S C 1.953 176.508 174.600 -0.075 0.000 1.032 67 S CA 1.042 59.233 58.200 -0.014 0.000 1.005 67 S CB -0.203 62.956 63.200 -0.067 0.000 0.867 67 S HN 0.204 nan 8.310 nan 0.000 0.449 68 I N 1.126 121.614 120.570 -0.136 0.000 2.252 68 I HA -0.130 4.036 4.170 -0.006 0.000 0.245 68 I C 2.592 178.694 176.117 -0.025 0.000 1.102 68 I CA 1.122 62.362 61.300 -0.099 0.000 1.385 68 I CB -0.482 37.435 38.000 -0.138 0.000 1.064 68 I HN 0.299 nan 8.210 nan 0.000 0.414 69 S N 0.397 116.090 115.700 -0.011 0.000 2.370 69 S HA -0.180 4.287 4.470 -0.006 0.000 0.226 69 S C 2.202 176.808 174.600 0.009 0.000 1.033 69 S CA 1.781 59.988 58.200 0.011 0.000 1.011 69 S CB -0.240 62.970 63.200 0.017 0.000 0.852 69 S HN 0.383 nan 8.310 nan 0.000 0.457 70 S N 1.573 117.275 115.700 0.003 0.000 2.383 70 S HA -0.073 4.394 4.470 -0.006 0.000 0.227 70 S C 2.179 176.780 174.600 0.002 0.000 1.026 70 S CA 1.270 59.473 58.200 0.005 0.000 0.981 70 S CB -0.289 62.916 63.200 0.009 0.000 0.818 70 S HN 0.755 nan 8.310 nan 0.000 0.472 71 S N 0.342 116.039 115.700 -0.005 0.000 2.558 71 S HA 0.340 4.806 4.470 -0.006 0.000 0.217 71 S C 1.348 175.950 174.600 0.004 0.000 0.975 71 S CA 0.580 58.775 58.200 -0.007 0.000 0.912 71 S CB -0.070 63.116 63.200 -0.023 0.000 0.776 71 S HN 0.772 nan 8.310 nan 0.000 0.526 72 G N 0.493 109.303 108.800 0.016 0.000 2.182 72 G HA2 -0.053 3.904 3.960 -0.006 0.000 0.248 72 G HA3 -0.053 3.904 3.960 -0.006 0.000 0.248 72 G C 0.421 175.356 174.900 0.058 0.000 1.042 72 G CA -0.012 45.109 45.100 0.035 0.000 0.775 72 G HN 0.993 nan 8.290 nan 0.000 0.501 73 G N -0.987 107.851 108.800 0.062 0.000 2.630 73 G HA2 0.698 4.654 3.960 -0.006 0.000 0.223 73 G HA3 0.698 4.654 3.960 -0.006 0.000 0.223 73 G C -0.468 174.556 174.900 0.206 0.000 1.434 73 G CA -0.576 44.591 45.100 0.111 0.000 1.057 73 G HN 0.932 nan 8.290 nan 0.000 0.570 74 F N -0.335 119.677 119.950 0.104 0.000 2.536 74 F HA 0.661 5.184 4.527 -0.007 0.000 0.322 74 F C -1.825 174.151 175.800 0.293 0.000 1.144 74 F CA -1.380 56.726 58.000 0.177 0.000 0.924 74 F CB 2.011 41.114 39.000 0.172 0.000 1.181 74 F HN 0.262 nan 8.300 nan 0.000 0.438 75 F N 5.444 125.141 119.950 -0.422 0.000 2.529 75 F HA 0.856 5.381 4.527 -0.003 0.000 0.320 75 F C -1.272 174.326 175.800 -0.337 0.000 1.118 75 F CA -1.173 56.706 58.000 -0.202 0.000 0.915 75 F CB 1.474 40.406 39.000 -0.114 0.000 1.161 75 F HN 0.659 nan 8.300 nan 0.000 0.445 76 A N 6.438 129.064 122.820 -0.323 0.000 2.449 76 A HA 0.757 5.073 4.320 -0.006 0.000 0.302 76 A C -1.854 175.444 177.584 -0.477 0.000 1.048 76 A CA -0.737 51.056 52.037 -0.407 0.000 0.708 76 A CB 1.374 20.394 19.000 0.034 0.000 1.274 76 A HN 0.741 nan 8.150 nan 0.000 0.410 77 L N 1.674 122.616 121.223 -0.468 0.000 2.312 77 L HA 0.649 4.985 4.340 -0.006 0.000 0.281 77 L C -0.722 176.058 176.870 -0.150 0.000 1.070 77 L CA -0.834 53.833 54.840 -0.289 0.000 0.805 77 L CB 1.449 43.347 42.059 -0.269 0.000 1.174 77 L HN 0.424 nan 8.230 nan 0.000 0.434 78 V N 1.041 120.916 119.914 -0.065 0.000 2.588 78 V HA 0.277 4.393 4.120 -0.006 0.000 0.304 78 V C 0.176 176.266 176.094 -0.007 0.000 1.042 78 V CA -0.648 61.637 62.300 -0.026 0.000 0.877 78 V CB 1.663 33.470 31.823 -0.027 0.000 0.996 78 V HN 0.919 nan 8.190 nan 0.000 0.425 79 S N 3.040 118.737 115.700 -0.005 0.000 3.682 79 S HA -0.104 4.362 4.470 -0.006 0.000 0.354 79 S C -1.721 172.875 174.600 -0.006 0.000 1.034 79 S CA 0.358 58.558 58.200 0.000 0.000 1.084 79 S CB -1.483 61.726 63.200 0.015 0.000 0.903 79 S HN 0.792 nan 8.310 nan 0.000 0.470 80 P HA 0.191 nan 4.420 nan 0.000 0.271 80 P C 0.349 177.640 177.300 -0.015 0.000 1.216 80 P CA -0.235 62.853 63.100 -0.021 0.000 0.771 80 P CB 0.489 32.167 31.700 -0.037 0.000 0.864 81 N N 2.227 120.922 118.700 -0.010 0.000 2.285 81 N HA -0.072 4.665 4.740 -0.006 0.000 0.262 81 N C 1.135 176.639 175.510 -0.010 0.000 1.299 81 N CA -0.098 52.948 53.050 -0.007 0.000 0.930 81 N CB -0.166 38.319 38.487 -0.003 0.000 1.157 81 N HN 0.539 nan 8.380 nan 0.000 0.532 82 E N -0.389 119.807 120.200 -0.008 0.000 2.072 82 E HA -0.160 4.186 4.350 -0.006 0.000 0.190 82 E C 1.256 177.851 176.600 -0.009 0.000 0.982 82 E CA 0.850 57.245 56.400 -0.009 0.000 0.803 82 E CB -0.221 29.474 29.700 -0.007 0.000 0.755 82 E HN 0.573 nan 8.360 nan 0.000 0.453 83 K N 0.804 121.201 120.400 -0.006 0.000 2.057 83 K HA -0.100 4.216 4.320 -0.006 0.000 0.207 83 K C 2.259 178.856 176.600 -0.005 0.000 1.049 83 K CA 1.565 57.849 56.287 -0.004 0.000 0.931 83 K CB -0.095 32.404 32.500 -0.002 0.000 0.714 83 K HN 0.020 nan 8.250 nan 0.000 0.440 84 V N 1.395 121.304 119.914 -0.007 0.000 2.307 84 V HA -0.216 3.900 4.120 -0.006 0.000 0.245 84 V C 2.303 178.387 176.094 -0.016 0.000 1.045 84 V CA 1.970 64.265 62.300 -0.009 0.000 1.024 84 V CB -0.408 31.408 31.823 -0.011 0.000 0.651 84 V HN 0.338 nan 8.190 nan 0.000 0.449 85 E N 0.801 120.989 120.200 -0.020 0.000 2.153 85 E HA -0.248 4.098 4.350 -0.006 0.000 0.194 85 E C 2.258 178.845 176.600 -0.023 0.000 0.988 85 E CA 1.547 57.930 56.400 -0.028 0.000 0.811 85 E CB -0.360 29.322 29.700 -0.030 0.000 0.746 85 E HN 0.489 nan 8.360 nan 0.000 0.466 86 R N -0.505 119.986 120.500 -0.016 0.000 2.081 86 R HA -0.082 4.254 4.340 -0.006 0.000 0.235 86 R C 2.125 178.419 176.300 -0.010 0.000 1.131 86 R CA 1.468 57.561 56.100 -0.012 0.000 0.960 86 R CB -0.207 30.088 30.300 -0.008 0.000 0.856 86 R HN 0.158 nan 8.270 nan 0.000 0.436 87 V N 1.230 121.140 119.914 -0.007 0.000 2.358 87 V HA -0.231 3.885 4.120 -0.006 0.000 0.246 87 V C 2.307 178.397 176.094 -0.007 0.000 1.047 87 V CA 1.617 63.915 62.300 -0.002 0.000 1.035 87 V CB -0.353 31.473 31.823 0.005 0.000 0.658 87 V HN 0.345 nan 8.190 nan 0.000 0.452 88 L N -0.231 120.982 121.223 -0.016 0.000 2.083 88 L HA -0.171 4.166 4.340 -0.006 0.000 0.209 88 L C 2.691 179.543 176.870 -0.028 0.000 1.083 88 L CA 1.810 56.635 54.840 -0.026 0.000 0.752 88 L CB -0.647 41.387 42.059 -0.043 0.000 0.899 88 L HN 0.385 nan 8.230 nan 0.000 0.433 89 S N 0.168 115.852 115.700 -0.027 0.000 2.345 89 S HA -0.093 4.374 4.470 -0.006 0.000 0.220 89 S C 1.972 176.561 174.600 -0.018 0.000 1.031 89 S CA 0.974 59.159 58.200 -0.026 0.000 0.996 89 S CB -0.157 63.028 63.200 -0.024 0.000 0.882 89 S HN 0.303 nan 8.310 nan 0.000 0.445 90 L N 1.178 122.393 121.223 -0.013 0.000 2.201 90 L HA -0.036 4.300 4.340 -0.006 0.000 0.212 90 L C 2.404 179.270 176.870 -0.006 0.000 1.105 90 L CA 1.575 56.410 54.840 -0.008 0.000 0.775 90 L CB -0.739 41.318 42.059 -0.005 0.000 0.913 90 L HN 0.547 nan 8.230 nan 0.000 0.440 91 T N -4.954 109.596 114.554 -0.006 0.000 3.122 91 T HA 0.094 4.441 4.350 -0.006 0.000 0.250 91 T C 0.809 175.504 174.700 -0.007 0.000 1.067 91 T CA -0.046 62.052 62.100 -0.004 0.000 0.966 91 T CB -0.045 68.823 68.868 0.001 0.000 1.002 91 T HN 0.252 nan 8.240 nan 0.000 0.542 92 N N -0.421 118.271 118.700 -0.013 0.000 2.828 92 N HA -0.133 4.603 4.740 -0.006 0.000 0.248 92 N C 0.497 175.994 175.510 -0.022 0.000 1.044 92 N CA 0.776 53.815 53.050 -0.018 0.000 0.851 92 N CB -1.758 36.721 38.487 -0.013 0.000 1.136 92 N HN 0.370 nan 8.380 nan 0.000 0.572 93 L N 1.729 122.939 121.223 -0.022 0.000 2.131 93 L HA -0.091 4.245 4.340 -0.006 0.000 0.210 93 L C 1.908 178.745 176.870 -0.054 0.000 1.092 93 L CA 2.368 57.192 54.840 -0.026 0.000 0.759 93 L CB -0.615 41.434 42.059 -0.016 0.000 0.903 93 L HN 0.328 nan 8.230 nan 0.000 0.435 94 D N -1.385 118.978 120.400 -0.062 0.000 2.350 94 D HA -0.211 4.425 4.640 -0.006 0.000 0.216 94 D C 1.838 178.090 176.300 -0.081 0.000 0.968 94 D CA 0.900 54.849 54.000 -0.086 0.000 0.894 94 D CB -0.354 40.397 40.800 -0.081 0.000 0.909 94 D HN 0.375 nan 8.370 nan 0.000 0.520 95 R N -0.093 120.372 120.500 -0.057 0.000 2.246 95 R HA 0.244 4.580 4.340 -0.006 0.000 0.199 95 R C 1.859 178.131 176.300 -0.047 0.000 0.984 95 R CA 0.901 56.972 56.100 -0.048 0.000 1.015 95 R CB 0.003 30.284 30.300 -0.032 0.000 0.930 95 R HN 0.420 nan 8.270 nan 0.000 0.475 96 I N -4.483 116.057 120.570 -0.049 0.000 4.327 96 I HA 0.292 4.458 4.170 -0.006 0.000 0.331 96 I C -0.059 176.027 176.117 -0.053 0.000 1.348 96 I CA -0.389 60.889 61.300 -0.037 0.000 1.152 96 I CB 1.268 39.260 38.000 -0.013 0.000 1.151 96 I HN -0.221 nan 8.210 nan 0.000 0.410 97 V N 2.220 122.076 119.914 -0.097 0.000 2.841 97 V HA 0.482 4.599 4.120 -0.006 0.000 0.310 97 V C -0.623 175.323 176.094 -0.247 0.000 1.090 97 V CA -0.668 61.535 62.300 -0.162 0.000 0.930 97 V CB 2.259 33.981 31.823 -0.168 0.000 1.014 97 V HN 0.063 nan 8.190 nan 0.000 0.425 98 K N 5.779 125.987 120.400 -0.321 0.000 2.401 98 K HA 0.429 4.745 4.320 -0.006 0.000 0.278 98 K C -0.719 175.556 176.600 -0.542 0.000 1.018 98 K CA 0.327 56.349 56.287 -0.442 0.000 0.981 98 K CB 0.687 32.950 32.500 -0.395 0.000 0.933 98 K HN 0.586 nan 8.250 nan 0.000 0.477 99 I N 3.730 123.910 120.570 -0.650 0.000 2.499 99 I HA 0.263 4.430 4.170 -0.006 0.000 0.288 99 I C -0.991 174.748 176.117 -0.631 0.000 1.048 99 I CA -0.948 60.050 61.300 -0.502 0.000 1.062 99 I CB 1.208 39.033 38.000 -0.292 0.000 1.238 99 I HN 0.394 nan 8.210 nan 0.000 0.426 100 Y N 3.308 123.526 120.300 -0.137 0.000 2.536 100 Y HA 0.307 4.853 4.550 -0.007 0.000 0.347 100 Y C 0.783 176.624 175.900 -0.099 0.000 1.000 100 Y CA -0.851 57.179 58.100 -0.117 0.000 1.051 100 Y CB 1.302 39.669 38.460 -0.155 0.000 1.259 100 Y HN 0.465 nan 8.280 nan 0.000 0.468 101 D N 0.236 120.693 120.400 0.095 0.000 2.183 101 D HA -0.034 4.602 4.640 -0.006 0.000 0.203 101 D C 0.562 176.880 176.300 0.029 0.000 0.969 101 D CA 1.415 55.437 54.000 0.037 0.000 0.842 101 D CB 0.197 41.014 40.800 0.027 0.000 0.957 101 D HN 0.609 nan 8.370 nan 0.000 0.484 102 T N -3.407 111.165 114.554 0.029 0.000 2.883 102 T HA 0.427 4.773 4.350 -0.006 0.000 0.301 102 T C 1.178 175.845 174.700 -0.054 0.000 1.158 102 T CA -0.759 61.339 62.100 -0.003 0.000 1.007 102 T CB 1.057 69.923 68.868 -0.004 0.000 1.186 102 T HN -0.179 nan 8.240 nan 0.000 0.499 103 I N 1.437 121.988 120.570 -0.032 0.000 2.286 103 I HA -0.177 3.989 4.170 -0.006 0.000 0.248 103 I C 2.888 178.971 176.117 -0.057 0.000 1.115 103 I CA 1.809 63.090 61.300 -0.031 0.000 1.392 103 I CB -0.368 37.687 38.000 0.093 0.000 1.065 103 I HN 0.884 nan 8.210 nan 0.000 0.418 104 S N 0.397 116.072 115.700 -0.042 0.000 2.383 104 S HA -0.184 4.282 4.470 -0.006 0.000 0.227 104 S C 1.756 176.280 174.600 -0.127 0.000 1.026 104 S CA 1.006 59.176 58.200 -0.049 0.000 0.981 104 S CB -0.502 62.682 63.200 -0.026 0.000 0.818 104 S HN 0.488 nan 8.310 nan 0.000 0.472 105 E N 2.145 122.243 120.200 -0.170 0.000 2.077 105 E HA 0.067 4.413 4.350 -0.006 0.000 0.193 105 E C 1.411 177.625 176.600 -0.643 0.000 0.989 105 E CA 0.809 57.043 56.400 -0.277 0.000 0.800 105 E CB -0.411 29.199 29.700 -0.150 0.000 0.746 105 E HN 0.704 nan 8.360 nan 0.000 0.452 109 E N 1.686 121.756 120.200 -0.217 0.000 2.047 109 E HA -0.084 4.262 4.350 -0.006 0.000 0.191 109 E C 1.878 178.339 176.600 -0.232 0.000 0.987 109 E CA 1.553 57.872 56.400 -0.135 0.000 0.799 109 E CB -0.062 29.634 29.700 -0.007 0.000 0.752 109 E HN 0.110 nan 8.360 nan 0.000 0.449 110 V N 0.393 120.038 119.914 -0.447 0.000 2.626 110 V HA -0.179 3.937 4.120 -0.006 0.000 0.252 110 V C 2.119 178.048 176.094 -0.275 0.000 1.067 110 V CA 1.916 63.838 62.300 -0.631 0.000 1.081 110 V CB -0.298 31.104 31.823 -0.703 0.000 0.686 110 V HN 0.238 nan 8.190 nan 0.000 0.468 111 R N 0.049 120.448 120.500 -0.169 0.000 2.066 111 R HA 0.238 4.575 4.340 -0.006 0.000 0.232 111 R C 1.004 177.261 176.300 -0.072 0.000 1.131 111 R CA 1.416 57.457 56.100 -0.099 0.000 0.955 111 R CB -0.169 30.088 30.300 -0.071 0.000 0.851 111 R HN 0.531 nan 8.270 nan 0.000 0.432 112 R N 0.000 120.461 120.500 -0.065 0.000 2.786 112 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 112 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 112 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 112 R HN 0.000 nan 8.270 nan 0.000 0.535