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 2y0s_1_I DATA FIRST_RESID 11 DATA SEQUENCE QDLHFNEVFV SLWQNKLTRY EIARVISARA LQLAMGAPAL IDINNISSTD DATA SEQUENCE VISIAEEEFK RGVLPITIRR RLPNGKIILL SL 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 176.053 176.000 0.088 0.000 1.003 11 Q CA 0.000 55.846 55.803 0.071 0.000 1.022 11 Q CB 0.000 28.747 28.738 0.016 0.000 1.108 12 D N 0.764 121.211 120.400 0.080 0.000 2.313 12 D HA 0.257 4.897 4.640 -0.000 0.000 0.247 12 D C 1.198 177.573 176.300 0.124 0.000 1.094 12 D CA -0.008 54.045 54.000 0.088 0.000 0.925 12 D CB 1.181 42.017 40.800 0.059 0.000 1.188 12 D HN 0.144 nan 8.370 nan 0.000 0.430 13 L N 0.644 121.955 121.223 0.147 0.000 4.813 13 L HA -0.354 3.986 4.340 -0.000 0.000 0.434 13 L C 1.497 178.484 176.870 0.194 0.000 1.106 13 L CA 0.344 55.282 54.840 0.163 0.000 0.991 13 L CB -1.793 40.327 42.059 0.101 0.000 2.005 13 L HN 0.597 nan 8.230 nan 0.000 0.817 14 H N -0.234 118.899 119.070 0.105 0.000 2.355 14 H HA -0.322 4.234 4.556 -0.000 0.000 0.282 14 H C 1.639 177.058 175.328 0.152 0.000 1.131 14 H CA 3.052 59.166 56.048 0.109 0.000 1.158 14 H CB -0.178 29.649 29.762 0.109 0.000 1.351 14 H HN 0.607 nan 8.280 nan 0.000 0.469 15 F N 0.233 120.258 119.950 0.125 0.000 2.220 15 F HA 0.036 4.563 4.527 -0.000 0.000 0.290 15 F C 1.997 177.853 175.800 0.093 0.000 1.080 15 F CA 1.020 59.070 58.000 0.084 0.000 1.318 15 F CB -0.409 38.653 39.000 0.103 0.000 1.063 15 F HN 0.054 nan 8.300 nan 0.000 0.498 16 N N 0.937 119.577 118.700 -0.099 0.000 2.348 16 N HA -0.157 4.582 4.740 -0.000 0.000 0.185 16 N C 1.530 176.955 175.510 -0.142 0.000 1.019 16 N CA 1.494 54.407 53.050 -0.228 0.000 0.880 16 N CB -0.333 38.167 38.487 0.022 0.000 0.965 16 N HN 0.534 nan 8.380 nan 0.000 0.437 17 E N -0.237 119.908 120.200 -0.092 0.000 2.072 17 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 17 E C 1.668 178.214 176.600 -0.089 0.000 0.982 17 E CA 0.748 57.112 56.400 -0.059 0.000 0.803 17 E CB 0.126 29.801 29.700 -0.041 0.000 0.755 17 E HN 0.127 nan 8.360 nan 0.000 0.453 18 V N 1.012 120.839 119.914 -0.146 0.000 2.427 18 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 18 V C 1.980 177.990 176.094 -0.140 0.000 1.051 18 V CA 1.438 63.657 62.300 -0.134 0.000 1.048 18 V CB -0.485 31.269 31.823 -0.115 0.000 0.666 18 V HN 0.227 nan 8.190 nan 0.000 0.456 19 F N 0.771 120.481 119.950 -0.400 0.000 2.126 19 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 19 F C 2.176 177.942 175.800 -0.057 0.000 1.096 19 F CA 1.879 59.706 58.000 -0.288 0.000 1.255 19 F CB -0.217 38.494 39.000 -0.482 0.000 0.997 19 F HN -0.041 nan 8.300 nan 0.000 0.479 20 V N 0.084 120.034 119.914 0.060 0.000 2.237 20 V HA -0.301 3.819 4.120 -0.000 0.000 0.245 20 V C 2.578 178.667 176.094 -0.009 0.000 1.046 20 V CA 2.121 64.459 62.300 0.064 0.000 1.007 20 V CB -1.274 30.591 31.823 0.070 0.000 0.638 20 V HN 0.551 nan 8.190 nan 0.000 0.445 21 S N -0.480 115.196 115.700 -0.039 0.000 2.507 21 S HA -0.037 4.433 4.470 -0.000 0.000 0.235 21 S C 1.814 176.363 174.600 -0.084 0.000 0.988 21 S CA 1.172 59.344 58.200 -0.046 0.000 0.944 21 S CB -0.511 62.660 63.200 -0.047 0.000 0.762 21 S HN 0.512 nan 8.310 nan 0.000 0.526 22 L N -1.508 119.623 121.223 -0.154 0.000 2.202 22 L HA 0.232 4.572 4.340 -0.000 0.000 0.205 22 L C 1.999 178.701 176.870 -0.281 0.000 1.083 22 L CA 0.689 55.379 54.840 -0.251 0.000 0.790 22 L CB -0.259 41.586 42.059 -0.357 0.000 0.942 22 L HN 0.405 nan 8.230 nan 0.000 0.452 23 W N 0.186 121.313 121.300 -0.288 0.000 3.180 23 W HA -0.015 4.645 4.660 0.000 0.000 0.254 23 W C 2.373 178.816 176.519 -0.128 0.000 1.318 23 W CA -0.122 57.079 57.345 -0.239 0.000 1.608 23 W CB 0.219 29.485 29.460 -0.322 0.000 1.124 23 W HN 0.220 nan 8.180 nan 0.000 0.694 24 Q N 0.478 120.326 119.800 0.081 0.000 2.030 24 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 24 Q C 0.535 176.574 176.000 0.065 0.000 0.986 24 Q CA 1.212 57.051 55.803 0.060 0.000 0.843 24 Q CB -0.056 28.692 28.738 0.017 0.000 0.904 24 Q HN 0.034 nan 8.270 nan 0.000 0.420 25 N N 0.403 119.127 118.700 0.040 0.000 2.508 25 N HA 0.218 4.958 4.740 -0.000 0.000 0.285 25 N C -1.546 174.012 175.510 0.079 0.000 1.144 25 N CA -0.093 52.980 53.050 0.038 0.000 0.978 25 N CB 0.815 39.301 38.487 -0.001 0.000 1.180 25 N HN 0.099 nan 8.380 nan 0.000 0.484 26 K N -0.545 119.905 120.400 0.083 0.000 6.222 26 K HA -0.185 4.135 4.320 -0.000 0.000 0.588 26 K C -1.416 175.310 176.600 0.211 0.000 2.571 26 K CA 0.110 56.472 56.287 0.124 0.000 2.013 26 K CB -0.492 32.066 32.500 0.097 0.000 2.494 26 K HN 0.260 nan 8.250 nan 0.000 0.241 27 L N 0.938 122.284 121.223 0.205 0.000 2.358 27 L HA 0.500 4.840 4.340 -0.000 0.000 0.268 27 L C 1.156 178.129 176.870 0.171 0.000 1.032 27 L CA -0.084 54.857 54.840 0.168 0.000 0.805 27 L CB 1.389 43.549 42.059 0.169 0.000 1.253 27 L HN 0.852 nan 8.230 nan 0.000 0.452 28 T N -2.499 112.053 114.554 -0.004 0.000 2.824 28 T HA 0.350 4.700 4.350 -0.000 0.000 0.277 28 T C 1.202 175.845 174.700 -0.094 0.000 0.975 28 T CA -0.405 61.636 62.100 -0.099 0.000 0.966 28 T CB 0.697 69.407 68.868 -0.264 0.000 1.054 28 T HN 0.527 nan 8.240 nan 0.000 0.533 29 R N -0.228 120.126 120.500 -0.245 0.000 2.083 29 R HA -0.091 4.248 4.340 -0.000 0.000 0.237 29 R C 2.088 178.141 176.300 -0.413 0.000 1.137 29 R CA 1.970 57.821 56.100 -0.414 0.000 0.951 29 R CB -0.680 29.185 30.300 -0.726 0.000 0.851 29 R HN 0.742 nan 8.270 nan 0.000 0.434 30 Y N 0.563 120.835 120.300 -0.047 0.000 2.475 30 Y HA 0.037 4.587 4.550 -0.000 0.000 0.289 30 Y C 1.956 177.818 175.900 -0.064 0.000 1.121 30 Y CA 0.399 58.466 58.100 -0.055 0.000 1.257 30 Y CB -0.107 38.321 38.460 -0.053 0.000 1.026 30 Y HN 0.086 nan 8.280 nan 0.000 0.555 31 E N 0.417 120.646 120.200 0.048 0.000 2.107 31 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 31 E C 1.942 178.521 176.600 -0.035 0.000 0.982 31 E CA 0.997 57.407 56.400 0.016 0.000 0.809 31 E CB -0.136 29.573 29.700 0.014 0.000 0.756 31 E HN 0.482 nan 8.360 nan 0.000 0.459 32 I N 1.142 121.661 120.570 -0.085 0.000 2.202 32 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 32 I C 2.533 178.497 176.117 -0.255 0.000 1.091 32 I CA 0.874 62.033 61.300 -0.235 0.000 1.368 32 I CB -0.239 37.626 38.000 -0.225 0.000 1.058 32 I HN 0.060 nan 8.210 nan 0.000 0.410 33 A N 0.649 123.378 122.820 -0.152 0.000 1.972 33 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 33 A C 2.313 179.855 177.584 -0.071 0.000 1.169 33 A CA 1.855 53.829 52.037 -0.105 0.000 0.635 33 A CB -0.483 18.488 19.000 -0.047 0.000 0.810 33 A HN 0.301 nan 8.150 nan 0.000 0.446 34 R N 0.139 120.613 120.500 -0.043 0.000 2.075 34 R HA -0.069 4.271 4.340 -0.000 0.000 0.226 34 R C 1.932 178.207 176.300 -0.041 0.000 1.114 34 R CA 1.991 58.078 56.100 -0.022 0.000 0.972 34 R CB -0.829 29.474 30.300 0.005 0.000 0.869 34 R HN 0.495 nan 8.270 nan 0.000 0.437 35 V N -1.342 118.533 119.914 -0.066 0.000 2.719 35 V HA -0.011 4.109 4.120 -0.000 0.000 0.252 35 V C 2.031 178.079 176.094 -0.078 0.000 1.065 35 V CA 0.994 63.265 62.300 -0.048 0.000 1.086 35 V CB -0.483 31.335 31.823 -0.010 0.000 0.700 35 V HN 0.097 nan 8.190 nan 0.000 0.467 36 I N 1.295 121.773 120.570 -0.152 0.000 2.202 36 I HA -0.132 4.038 4.170 -0.000 0.000 0.242 36 I C 2.790 178.867 176.117 -0.067 0.000 1.091 36 I CA 1.790 63.010 61.300 -0.133 0.000 1.368 36 I CB -1.444 36.445 38.000 -0.185 0.000 1.058 36 I HN 0.344 nan 8.210 nan 0.000 0.410 37 S N 1.309 116.975 115.700 -0.058 0.000 2.359 37 S HA -0.236 4.233 4.470 -0.000 0.000 0.223 37 S C 2.267 176.855 174.600 -0.020 0.000 1.039 37 S CA 1.772 59.953 58.200 -0.032 0.000 1.042 37 S CB -0.492 62.694 63.200 -0.023 0.000 0.915 37 S HN 0.565 nan 8.310 nan 0.000 0.439 38 A N 1.555 124.365 122.820 -0.017 0.000 1.865 38 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 38 A C 2.106 179.689 177.584 -0.002 0.000 1.191 38 A CA 2.126 54.160 52.037 -0.006 0.000 0.623 38 A CB -0.638 18.361 19.000 -0.001 0.000 0.826 38 A HN 0.368 nan 8.150 nan 0.000 0.444 39 R N -0.198 120.301 120.500 -0.001 0.000 2.120 39 R HA 0.009 4.349 4.340 -0.000 0.000 0.234 39 R C 2.118 178.421 176.300 0.005 0.000 1.123 39 R CA 1.634 57.739 56.100 0.010 0.000 0.975 39 R CB -0.660 29.654 30.300 0.023 0.000 0.866 39 R HN 0.440 nan 8.270 nan 0.000 0.446 40 A N -0.011 122.805 122.820 -0.005 0.000 1.969 40 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 40 A C 1.964 179.547 177.584 -0.002 0.000 1.169 40 A CA 1.156 53.190 52.037 -0.004 0.000 0.635 40 A CB -0.479 18.514 19.000 -0.012 0.000 0.810 40 A HN 0.350 nan 8.150 nan 0.000 0.445 41 L N -0.510 120.712 121.223 -0.002 0.000 2.217 41 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 41 L C 2.421 179.293 176.870 0.002 0.000 1.107 41 L CA 1.753 56.593 54.840 -0.001 0.000 0.783 41 L CB -0.389 41.669 42.059 -0.002 0.000 0.919 41 L HN 0.474 nan 8.230 nan 0.000 0.442 42 Q N -0.934 118.868 119.800 0.004 0.000 1.994 42 Q HA -0.128 4.212 4.340 -0.000 0.000 0.198 42 Q C 2.236 178.240 176.000 0.007 0.000 0.976 42 Q CA 1.677 57.484 55.803 0.007 0.000 0.828 42 Q CB -0.295 28.449 28.738 0.010 0.000 0.894 42 Q HN 0.442 nan 8.270 nan 0.000 0.432 43 L N 0.380 121.608 121.223 0.008 0.000 2.129 43 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 43 L C 2.303 179.176 176.870 0.006 0.000 1.087 43 L CA 1.055 55.900 54.840 0.009 0.000 0.757 43 L CB -0.457 41.608 42.059 0.011 0.000 0.896 43 L HN 0.233 nan 8.230 nan 0.000 0.434 44 A N -1.259 121.564 122.820 0.004 0.000 2.123 44 A HA -0.010 4.310 4.320 -0.000 0.000 0.214 44 A C 2.136 179.722 177.584 0.003 0.000 1.152 44 A CA 0.788 52.827 52.037 0.003 0.000 0.728 44 A CB -0.253 18.748 19.000 0.002 0.000 0.814 44 A HN 0.381 nan 8.150 nan 0.000 0.464 45 M N -1.583 118.019 119.600 0.003 0.000 2.428 45 M HA 0.208 4.688 4.480 -0.000 0.000 0.239 45 M C 1.067 177.369 176.300 0.003 0.000 1.121 45 M CA 0.874 56.176 55.300 0.003 0.000 1.019 45 M CB 0.790 33.392 32.600 0.003 0.000 1.485 45 M HN 0.564 nan 8.290 nan 0.000 0.484 46 G N 0.456 109.258 108.800 0.004 0.000 2.155 46 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.130 46 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.130 46 G C -0.078 174.825 174.900 0.005 0.000 1.027 46 G CA -0.197 44.905 45.100 0.004 0.000 0.705 46 G HN 0.548 nan 8.290 nan 0.000 0.496 47 A N 0.710 123.534 122.820 0.006 0.000 2.302 47 A HA 0.843 5.163 4.320 -0.000 0.000 0.285 47 A C -1.593 175.996 177.584 0.008 0.000 1.105 47 A CA -1.060 50.981 52.037 0.008 0.000 0.816 47 A CB 0.481 19.486 19.000 0.009 0.000 1.067 47 A HN 0.234 nan 8.150 nan 0.000 0.489 48 P HA 0.352 nan 4.420 nan 0.000 0.285 48 P C -0.458 176.849 177.300 0.011 0.000 1.259 48 P CA -0.132 62.973 63.100 0.009 0.000 0.794 48 P CB 1.303 33.008 31.700 0.008 0.000 0.940 49 A N 5.147 127.973 122.820 0.011 0.000 3.030 49 A HA 0.145 4.465 4.320 -0.000 0.000 0.273 49 A C 0.879 178.471 177.584 0.013 0.000 1.841 49 A CA -0.371 51.674 52.037 0.013 0.000 1.479 49 A CB -1.437 17.570 19.000 0.012 0.000 1.048 49 A HN 0.576 nan 8.150 nan 0.000 0.612 50 L N 2.777 124.009 121.223 0.015 0.000 2.737 50 L HA -0.099 4.241 4.340 -0.000 0.000 0.279 50 L C 0.295 177.172 176.870 0.012 0.000 1.200 50 L CA 0.455 55.303 54.840 0.013 0.000 0.952 50 L CB -0.626 41.443 42.059 0.016 0.000 1.240 50 L HN 0.619 nan 8.230 nan 0.000 0.486 51 I N 3.243 123.818 120.570 0.008 0.000 5.961 51 I HA -0.431 3.739 4.170 -0.000 0.000 0.126 51 I C 0.070 176.192 176.117 0.008 0.000 1.317 51 I CA 0.689 61.993 61.300 0.006 0.000 2.555 51 I CB -0.426 37.575 38.000 0.002 0.000 2.414 51 I HN 0.839 nan 8.210 nan 0.000 0.302 52 D N 1.816 122.219 120.400 0.006 0.000 5.485 52 D HA 0.276 4.916 4.640 -0.000 0.000 0.278 52 D C -0.828 175.475 176.300 0.005 0.000 1.618 52 D CA 0.517 54.521 54.000 0.007 0.000 1.050 52 D CB -0.129 40.678 40.800 0.011 0.000 1.355 52 D HN 0.887 nan 8.370 nan 0.000 0.656 53 I N 0.744 121.318 120.570 0.007 0.000 4.174 53 I HA 0.081 4.250 4.170 -0.000 0.000 0.297 53 I C -1.707 174.413 176.117 0.006 0.000 1.684 53 I CA -0.115 61.189 61.300 0.005 0.000 1.358 53 I CB -0.077 37.926 38.000 0.004 0.000 2.517 53 I HN 0.312 nan 8.210 nan 0.000 0.433 54 N N 5.652 124.356 118.700 0.006 0.000 3.111 54 N HA 0.300 5.040 4.740 -0.000 0.000 0.302 54 N C -0.606 174.908 175.510 0.005 0.000 1.317 54 N CA -0.020 53.034 53.050 0.007 0.000 1.151 54 N CB -0.273 38.218 38.487 0.007 0.000 1.456 54 N HN 0.376 nan 8.380 nan 0.000 0.547 55 N N 0.940 119.643 118.700 0.005 0.000 2.976 55 N HA 0.265 5.005 4.740 -0.000 0.000 0.255 55 N C 0.634 176.146 175.510 0.004 0.000 1.312 55 N CA -0.347 52.705 53.050 0.004 0.000 0.897 55 N CB 0.393 38.882 38.487 0.003 0.000 1.184 55 N HN 0.199 nan 8.380 nan 0.000 0.497 56 I N -1.673 118.900 120.570 0.005 0.000 3.697 56 I HA -0.463 3.707 4.170 -0.000 0.000 0.183 56 I C 1.694 177.814 176.117 0.005 0.000 0.635 56 I CA 0.799 62.102 61.300 0.005 0.000 1.269 56 I CB -1.524 36.478 38.000 0.004 0.000 1.207 56 I HN 0.173 nan 8.210 nan 0.000 0.264 57 S N 0.250 115.954 115.700 0.006 0.000 2.401 57 S HA -0.212 4.258 4.470 -0.000 0.000 0.236 57 S C 1.345 175.949 174.600 0.008 0.000 1.058 57 S CA 2.147 60.351 58.200 0.006 0.000 1.151 57 S CB -0.130 63.074 63.200 0.007 0.000 1.049 57 S HN 0.669 nan 8.310 nan 0.000 0.432 58 S N -0.363 115.343 115.700 0.009 0.000 2.397 58 S HA 0.463 4.933 4.470 -0.000 0.000 0.261 58 S C 1.108 175.714 174.600 0.009 0.000 1.151 58 S CA -0.440 57.767 58.200 0.011 0.000 1.022 58 S CB 0.419 63.628 63.200 0.014 0.000 1.187 58 S HN 0.517 nan 8.310 nan 0.000 0.473 59 T N 0.990 115.550 114.554 0.010 0.000 1.850 59 T HA 0.415 4.765 4.350 -0.000 0.000 0.176 59 T C -1.213 173.492 174.700 0.007 0.000 0.702 59 T CA -0.415 61.689 62.100 0.008 0.000 1.184 59 T CB -0.116 68.757 68.868 0.007 0.000 3.221 59 T HN 0.486 nan 8.240 nan 0.000 0.405 60 D N 0.201 120.606 120.400 0.007 0.000 2.937 60 D HA 0.440 5.080 4.640 -0.000 0.000 0.215 60 D C 0.523 176.827 176.300 0.005 0.000 1.274 60 D CA -0.247 53.757 54.000 0.006 0.000 0.869 60 D CB 2.718 43.521 40.800 0.005 0.000 1.675 60 D HN 0.273 nan 8.370 nan 0.000 0.538 61 V N 1.070 120.987 119.914 0.006 0.000 0.662 61 V HA -0.453 3.667 4.120 -0.000 0.000 0.092 61 V C 2.274 178.371 176.094 0.004 0.000 1.183 61 V CA 1.861 64.164 62.300 0.005 0.000 3.189 61 V CB -1.493 30.332 31.823 0.003 0.000 0.403 61 V HN 0.686 nan 8.190 nan 0.000 0.389 62 I N 1.575 122.146 120.570 0.000 0.000 2.185 62 I HA -0.244 3.926 4.170 -0.000 0.000 0.246 62 I C 2.650 178.768 176.117 0.001 0.000 1.088 62 I CA 2.906 64.203 61.300 -0.004 0.000 1.347 62 I CB -1.427 36.568 38.000 -0.008 0.000 1.041 62 I HN 0.898 nan 8.210 nan 0.000 0.415 63 S N 0.113 115.817 115.700 0.007 0.000 2.436 63 S HA 0.019 4.489 4.470 -0.000 0.000 0.228 63 S C 2.038 176.651 174.600 0.022 0.000 1.014 63 S CA 0.395 58.603 58.200 0.014 0.000 0.950 63 S CB -0.578 62.629 63.200 0.012 0.000 0.784 63 S HN 0.416 nan 8.310 nan 0.000 0.504 64 I N 2.107 122.688 120.570 0.018 0.000 2.202 64 I HA -0.087 4.083 4.170 -0.000 0.000 0.242 64 I C 3.010 179.146 176.117 0.032 0.000 1.091 64 I CA 1.209 62.523 61.300 0.022 0.000 1.368 64 I CB -0.554 37.456 38.000 0.016 0.000 1.058 64 I HN 0.421 nan 8.210 nan 0.000 0.410 65 A N 0.044 122.881 122.820 0.028 0.000 2.014 65 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 65 A C 2.183 179.804 177.584 0.062 0.000 1.163 65 A CA 1.229 53.289 52.037 0.038 0.000 0.652 65 A CB -0.420 18.590 19.000 0.018 0.000 0.808 65 A HN 0.405 nan 8.150 nan 0.000 0.449 66 E N -0.563 119.666 120.200 0.048 0.000 2.107 66 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 66 E C 1.811 178.489 176.600 0.130 0.000 0.982 66 E CA 0.728 57.171 56.400 0.071 0.000 0.809 66 E CB -0.021 29.698 29.700 0.032 0.000 0.756 66 E HN 0.482 nan 8.360 nan 0.000 0.459 67 E N 0.960 121.212 120.200 0.087 0.000 2.107 67 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 67 E C 1.831 178.479 176.600 0.079 0.000 0.982 67 E CA 0.941 57.385 56.400 0.074 0.000 0.809 67 E CB -0.031 29.696 29.700 0.044 0.000 0.756 67 E HN 0.471 nan 8.360 nan 0.000 0.459 68 E N -0.428 119.822 120.200 0.085 0.000 2.482 68 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 68 E C 1.769 178.434 176.600 0.108 0.000 1.047 68 E CA 0.189 56.632 56.400 0.071 0.000 0.869 68 E CB -0.347 29.389 29.700 0.059 0.000 0.836 68 E HN 0.159 nan 8.360 nan 0.000 0.520 69 F N 2.182 122.133 119.950 0.001 0.000 2.270 69 F HA 0.107 4.634 4.527 0.000 0.000 0.295 69 F C 2.156 177.957 175.800 0.002 0.000 1.087 69 F CA 1.042 59.043 58.000 0.002 0.000 1.365 69 F CB 0.068 39.069 39.000 0.002 0.000 1.056 69 F HN -0.167 nan 8.300 nan 0.000 0.506 70 K N 0.242 120.641 120.400 -0.001 0.000 1.985 70 K HA -0.222 4.097 4.320 -0.000 0.000 0.210 70 K C 2.310 178.832 176.600 -0.131 0.000 1.047 70 K CA 1.470 57.703 56.287 -0.090 0.000 0.932 70 K CB -0.260 32.256 32.500 0.026 0.000 0.716 70 K HN 0.022 nan 8.250 nan 0.000 0.439 71 R N -0.320 120.140 120.500 -0.066 0.000 2.249 71 R HA -0.062 4.278 4.340 -0.000 0.000 0.230 71 R C 0.700 176.948 176.300 -0.088 0.000 1.121 71 R CA 1.197 57.263 56.100 -0.058 0.000 0.997 71 R CB -0.456 29.829 30.300 -0.024 0.000 0.867 71 R HN 0.624 nan 8.270 nan 0.000 0.465 72 G N -0.540 108.175 108.800 -0.141 0.000 2.198 72 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.257 72 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.257 72 G C 0.236 175.088 174.900 -0.080 0.000 1.042 72 G CA 0.371 45.376 45.100 -0.159 0.000 0.791 72 G HN 0.492 nan 8.290 nan 0.000 0.502 73 V N -2.361 117.526 119.914 -0.045 0.000 2.982 73 V HA 0.710 4.830 4.120 -0.000 0.000 0.368 73 V C 0.189 176.285 176.094 0.004 0.000 1.350 73 V CA -0.175 62.114 62.300 -0.017 0.000 1.251 73 V CB -0.199 31.618 31.823 -0.010 0.000 1.284 73 V HN 0.819 nan 8.190 nan 0.000 0.533 74 L N -1.259 119.972 121.223 0.012 0.000 2.362 74 L HA 0.807 5.147 4.340 -0.000 0.000 0.275 74 L C -2.626 174.262 176.870 0.030 0.000 0.998 74 L CA -2.218 52.643 54.840 0.035 0.000 0.820 74 L CB 0.988 43.091 42.059 0.073 0.000 1.270 74 L HN -0.119 nan 8.230 nan 0.000 0.415 75 P HA 0.357 nan 4.420 nan 0.000 0.231 75 P C -0.747 176.570 177.300 0.028 0.000 1.811 75 P CA 0.247 63.359 63.100 0.020 0.000 1.051 75 P CB -0.068 31.641 31.700 0.014 0.000 1.951 76 I N 0.824 121.418 120.570 0.040 0.000 2.436 76 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 76 I C 0.419 176.564 176.117 0.045 0.000 1.010 76 I CA -0.424 60.904 61.300 0.047 0.000 1.098 76 I CB 2.162 40.205 38.000 0.071 0.000 1.266 76 I HN -0.066 nan 8.210 nan 0.000 0.434 77 T N 6.388 120.962 114.554 0.034 0.000 2.943 77 T HA 0.606 4.956 4.350 -0.000 0.000 0.284 77 T C -0.008 174.712 174.700 0.033 0.000 1.015 77 T CA -0.385 61.733 62.100 0.031 0.000 1.042 77 T CB 1.583 70.464 68.868 0.020 0.000 1.055 77 T HN 0.309 nan 8.240 nan 0.000 0.500 78 I N 2.508 123.098 120.570 0.032 0.000 2.460 78 I HA 0.302 4.472 4.170 -0.000 0.000 0.277 78 I C 0.414 176.541 176.117 0.016 0.000 1.057 78 I CA -0.626 60.691 61.300 0.028 0.000 1.179 78 I CB 0.635 38.657 38.000 0.037 0.000 1.329 78 I HN 0.318 nan 8.210 nan 0.000 0.478 79 R N 5.663 126.170 120.500 0.011 0.000 2.449 79 R HA 0.287 4.627 4.340 -0.000 0.000 0.296 79 R C -0.290 176.010 176.300 0.001 0.000 1.047 79 R CA -0.017 56.086 56.100 0.006 0.000 1.018 79 R CB 0.484 30.787 30.300 0.005 0.000 0.962 79 R HN 0.465 nan 8.270 nan 0.000 0.428 80 R N 3.427 123.927 120.500 0.001 0.000 2.288 80 R HA 0.228 4.568 4.340 -0.000 0.000 0.326 80 R C -0.374 175.926 176.300 -0.001 0.000 0.959 80 R CA -0.654 55.442 56.100 -0.006 0.000 0.834 80 R CB 1.672 31.967 30.300 -0.007 0.000 1.157 80 R HN 0.342 nan 8.270 nan 0.000 0.470 81 R N 3.944 124.442 120.500 -0.003 0.000 2.296 81 R HA 0.218 4.558 4.340 -0.000 0.000 0.327 81 R C 0.143 176.445 176.300 0.003 0.000 1.137 81 R CA -0.329 55.771 56.100 0.000 0.000 1.020 81 R CB 0.418 30.717 30.300 -0.002 0.000 1.110 81 R HN 0.325 nan 8.270 nan 0.000 0.499 82 L N 4.126 125.355 121.223 0.010 0.000 2.479 82 L HA 0.066 4.406 4.340 -0.000 0.000 0.270 82 L C -0.684 176.193 176.870 0.013 0.000 1.236 82 L CA -1.285 53.565 54.840 0.017 0.000 0.823 82 L CB 0.226 42.300 42.059 0.026 0.000 1.098 82 L HN 0.345 nan 8.230 nan 0.000 0.500 83 P HA -0.060 nan 4.420 nan 0.000 0.233 83 P C 0.563 177.871 177.300 0.013 0.000 1.167 83 P CA 0.810 63.917 63.100 0.011 0.000 0.770 83 P CB 0.106 31.813 31.700 0.012 0.000 0.837 84 N N 0.021 118.731 118.700 0.017 0.000 2.381 84 N HA -0.060 4.680 4.740 -0.000 0.000 0.182 84 N C 1.738 177.255 175.510 0.013 0.000 1.025 84 N CA 1.626 54.686 53.050 0.016 0.000 0.888 84 N CB -0.557 37.942 38.487 0.019 0.000 0.965 84 N HN 0.284 nan 8.380 nan 0.000 0.438 85 G N 0.029 108.836 108.800 0.011 0.000 2.268 85 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.240 85 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.240 85 G C 0.326 175.231 174.900 0.009 0.000 1.010 85 G CA 0.438 45.543 45.100 0.009 0.000 0.618 85 G HN 0.450 nan 8.290 nan 0.000 0.516 86 K N 1.511 121.918 120.400 0.012 0.000 2.401 86 K HA 0.485 4.805 4.320 -0.000 0.000 0.278 86 K C 0.358 176.965 176.600 0.012 0.000 1.018 86 K CA -0.136 56.158 56.287 0.012 0.000 0.981 86 K CB 0.132 32.641 32.500 0.015 0.000 0.933 86 K HN 0.155 nan 8.250 nan 0.000 0.477 87 I N 5.914 126.490 120.570 0.010 0.000 2.404 87 I HA 0.295 4.465 4.170 -0.000 0.000 0.293 87 I C -0.288 175.836 176.117 0.011 0.000 0.992 87 I CA -0.929 60.377 61.300 0.010 0.000 1.149 87 I CB 1.114 39.118 38.000 0.007 0.000 1.315 87 I HN 0.522 nan 8.210 nan 0.000 0.446 88 I N 6.617 127.195 120.570 0.013 0.000 2.392 88 I HA 0.380 4.550 4.170 -0.000 0.000 0.295 88 I C -0.149 175.976 176.117 0.014 0.000 0.985 88 I CA -0.217 61.091 61.300 0.015 0.000 1.221 88 I CB 1.301 39.313 38.000 0.020 0.000 1.366 88 I HN 0.239 nan 8.210 nan 0.000 0.467 89 L N 6.689 127.921 121.223 0.014 0.000 2.319 89 L HA 0.539 4.879 4.340 -0.000 0.000 0.281 89 L C -0.412 176.469 176.870 0.018 0.000 1.005 89 L CA -0.536 54.312 54.840 0.014 0.000 0.828 89 L CB 1.069 43.135 42.059 0.011 0.000 1.227 89 L HN 0.412 nan 8.230 nan 0.000 0.415 90 L N 1.287 122.524 121.223 0.023 0.000 2.454 90 L HA 0.405 4.745 4.340 -0.000 0.000 0.256 90 L C 1.212 178.096 176.870 0.024 0.000 1.136 90 L CA -0.135 54.722 54.840 0.028 0.000 0.804 90 L CB 1.811 43.895 42.059 0.042 0.000 1.181 90 L HN 0.814 nan 8.230 nan 0.000 0.469 91 S N 0.726 116.437 115.700 0.018 0.000 2.702 91 S HA 0.421 4.891 4.470 -0.000 0.000 0.166 91 S C 0.378 174.978 174.600 0.001 0.000 1.143 91 S CA -0.444 57.758 58.200 0.004 0.000 1.904 91 S CB -0.042 63.152 63.200 -0.010 0.000 0.492 91 S HN 0.465 nan 8.310 nan 0.000 0.431 92 L N 0.000 121.207 121.223 -0.026 0.000 2.949 92 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 92 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 92 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 92 L HN 0.000 nan 8.230 nan 0.000 0.502