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 1s5c_1_F DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.707 174.700 0.012 0.000 1.109 1 T CA 0.000 62.108 62.100 0.012 0.000 1.349 1 T CB 0.000 68.876 68.868 0.014 0.000 0.612 2 P HA 0.365 nan 4.420 nan 0.000 0.275 2 P C -0.076 177.231 177.300 0.011 0.000 1.228 2 P CA -0.344 62.765 63.100 0.015 0.000 0.786 2 P CB 1.031 32.748 31.700 0.027 0.000 0.927 3 Q N 0.781 120.584 119.800 0.006 0.000 2.282 3 Q HA 0.082 4.422 4.340 0.000 0.000 0.206 3 Q C 0.035 176.036 176.000 0.000 0.000 0.878 3 Q CA 0.183 55.988 55.803 0.003 0.000 0.944 3 Q CB 0.241 28.979 28.738 0.001 0.000 1.100 3 Q HN 0.697 nan 8.270 nan 0.000 0.509 4 N N -2.006 116.694 118.700 -0.000 0.000 3.277 4 N HA 0.155 4.896 4.740 0.000 0.000 0.278 4 N C 0.017 175.521 175.510 -0.009 0.000 1.544 4 N CA -0.677 52.370 53.050 -0.006 0.000 0.869 4 N CB 0.207 38.690 38.487 -0.007 0.000 1.584 4 N HN -0.104 nan 8.380 nan 0.000 0.564 5 I N -0.557 120.001 120.570 -0.020 0.000 2.353 5 I HA -0.140 4.030 4.170 0.000 0.000 0.248 5 I C 1.268 177.367 176.117 -0.031 0.000 1.119 5 I CA 1.442 62.722 61.300 -0.034 0.000 1.417 5 I CB -0.142 37.828 38.000 -0.050 0.000 1.078 5 I HN 0.727 nan 8.210 nan 0.000 0.421 6 T N 0.578 115.118 114.554 -0.023 0.000 2.708 6 T HA -0.177 4.173 4.350 0.000 0.000 0.266 6 T C 1.477 176.175 174.700 -0.005 0.000 1.037 6 T CA 1.797 63.887 62.100 -0.018 0.000 1.146 6 T CB -0.287 68.573 68.868 -0.014 0.000 0.865 6 T HN 0.389 nan 8.240 nan 0.000 0.435 7 D N 0.673 121.073 120.400 0.000 0.000 2.149 7 D HA 0.040 4.680 4.640 0.000 0.000 0.201 7 D C 2.062 178.377 176.300 0.025 0.000 0.972 7 D CA 0.372 54.377 54.000 0.008 0.000 0.835 7 D CB -0.362 40.441 40.800 0.005 0.000 0.966 7 D HN 0.252 nan 8.370 nan 0.000 0.476 8 L N 0.169 121.413 121.223 0.034 0.000 2.017 8 L HA -0.181 4.160 4.340 0.000 0.000 0.208 8 L C 2.486 179.445 176.870 0.148 0.000 1.073 8 L CA 1.277 56.168 54.840 0.085 0.000 0.745 8 L CB -0.193 41.898 42.059 0.053 0.000 0.894 8 L HN 0.093 nan 8.230 nan 0.000 0.432 9 c N -0.221 118.413 118.600 0.056 0.000 2.422 9 c HA -0.082 4.488 4.570 0.000 0.000 0.279 9 c C 2.924 177.072 174.090 0.096 0.000 1.305 9 c CA 0.798 57.145 56.329 0.031 0.000 1.757 9 c CB -1.055 41.417 42.510 -0.063 0.000 1.962 9 c HN 0.669 nan 8.230 nan 0.000 0.499 10 A N -0.395 122.461 122.820 0.060 0.000 2.167 10 A HA -0.046 4.274 4.320 0.000 0.000 0.214 10 A C 1.883 179.481 177.584 0.024 0.000 1.151 10 A CA 0.982 53.043 52.037 0.041 0.000 0.735 10 A CB -0.524 18.486 19.000 0.017 0.000 0.802 10 A HN 0.777 nan 8.150 nan 0.000 0.467 11 E N -1.511 118.687 120.200 -0.004 0.000 2.418 11 E HA -0.062 4.289 4.350 0.000 0.000 0.197 11 E C -0.776 175.623 176.600 -0.335 0.000 1.026 11 E CA 0.388 56.666 56.400 -0.205 0.000 0.862 11 E CB -0.038 29.437 29.700 -0.375 0.000 0.799 11 E HN 0.773 nan 8.360 nan 0.000 0.518 12 Y N 0.776 121.116 120.300 0.067 0.000 2.364 12 Y HA 0.136 4.686 4.550 -0.000 0.000 0.340 12 Y C 0.592 176.602 175.900 0.182 0.000 0.975 12 Y CA -1.439 56.756 58.100 0.159 0.000 1.089 12 Y CB 0.783 39.299 38.460 0.094 0.000 1.192 12 Y HN 0.052 nan 8.280 nan 0.000 0.454 13 H N 1.144 120.356 119.070 0.237 0.000 2.615 13 H HA 0.181 4.737 4.556 0.000 0.000 0.363 13 H C -0.203 175.260 175.328 0.225 0.000 1.148 13 H CA -0.460 55.691 56.048 0.172 0.000 1.401 13 H CB 0.302 30.140 29.762 0.128 0.000 1.461 13 H HN 0.899 nan 8.280 nan 0.000 0.588 14 N N -0.314 118.422 118.700 0.061 0.000 2.721 14 N HA -0.222 4.518 4.740 0.000 0.000 0.249 14 N C -0.673 174.853 175.510 0.028 0.000 1.072 14 N CA 0.979 54.033 53.050 0.006 0.000 0.710 14 N CB -1.034 37.413 38.487 -0.066 0.000 0.993 14 N HN 1.000 nan 8.380 nan 0.000 0.547 15 T N -2.224 112.325 114.554 -0.009 0.000 2.952 15 T HA 0.598 4.948 4.350 0.000 0.000 0.286 15 T C -0.361 174.304 174.700 -0.059 0.000 1.024 15 T CA -0.790 61.234 62.100 -0.127 0.000 1.029 15 T CB 2.606 71.317 68.868 -0.261 0.000 1.094 15 T HN 0.305 nan 8.240 nan 0.000 0.515 16 Q N 0.749 120.512 119.800 -0.063 0.000 2.426 16 Q HA 0.466 4.807 4.340 0.000 0.000 0.278 16 Q C -1.691 174.351 176.000 0.070 0.000 1.007 16 Q CA -1.118 54.702 55.803 0.028 0.000 0.850 16 Q CB 1.603 30.397 28.738 0.094 0.000 1.427 16 Q HN 0.603 nan 8.270 nan 0.000 0.391 17 I N 3.113 123.724 120.570 0.068 0.000 2.416 17 I HA 0.202 4.372 4.170 0.000 0.000 0.288 17 I C -0.553 175.669 176.117 0.174 0.000 1.051 17 I CA -0.196 61.143 61.300 0.064 0.000 1.375 17 I CB 0.402 38.403 38.000 0.002 0.000 1.407 17 I HN 0.666 nan 8.210 nan 0.000 0.516 18 H N 3.869 122.888 119.070 -0.084 0.000 2.556 18 H HA 0.324 4.880 4.556 0.001 0.000 0.310 18 H C -0.201 175.055 175.328 -0.119 0.000 1.057 18 H CA -0.350 55.654 56.048 -0.073 0.000 1.264 18 H CB 1.018 30.735 29.762 -0.076 0.000 1.404 18 H HN 0.363 nan 8.280 nan 0.000 0.462 19 T N 6.099 120.626 114.554 -0.045 0.000 2.781 19 T HA 0.135 4.485 4.350 0.000 0.000 0.305 19 T C 1.014 175.655 174.700 -0.097 0.000 1.001 19 T CA -0.567 61.492 62.100 -0.067 0.000 0.950 19 T CB 0.486 69.321 68.868 -0.054 0.000 0.955 19 T HN 0.314 nan 8.240 nan 0.000 0.471 20 L N 1.994 123.131 121.223 -0.144 0.000 2.388 20 L HA 0.264 4.604 4.340 0.000 0.000 0.209 20 L C 1.184 177.995 176.870 -0.099 0.000 1.061 20 L CA 0.478 55.192 54.840 -0.210 0.000 0.834 20 L CB -1.026 40.709 42.059 -0.540 0.000 1.029 20 L HN 0.650 nan 8.230 nan 0.000 0.473 21 N N 2.512 121.180 118.700 -0.053 0.000 2.700 21 N HA -0.229 4.511 4.740 0.000 0.000 0.265 21 N C -0.279 175.261 175.510 0.049 0.000 0.975 21 N CA 1.036 54.088 53.050 0.004 0.000 0.800 21 N CB -0.684 37.803 38.487 -0.000 0.000 0.908 21 N HN 0.442 nan 8.380 nan 0.000 0.551 22 D N -0.275 120.190 120.400 0.109 0.000 2.655 22 D HA 0.212 4.852 4.640 0.000 0.000 0.229 22 D C -0.629 175.881 176.300 0.349 0.000 1.229 22 D CA -0.705 53.423 54.000 0.214 0.000 0.807 22 D CB 1.179 42.130 40.800 0.253 0.000 1.514 22 D HN 0.169 nan 8.370 nan 0.000 0.444 23 K N 1.556 122.119 120.400 0.272 0.000 2.319 23 K HA 0.294 4.614 4.320 0.000 0.000 0.265 23 K C 0.041 176.785 176.600 0.241 0.000 1.000 23 K CA -0.365 56.058 56.287 0.226 0.000 0.943 23 K CB 0.647 33.215 32.500 0.115 0.000 0.950 23 K HN 0.390 nan 8.250 nan 0.000 0.485 24 I N 3.194 123.803 120.570 0.065 0.000 2.598 24 I HA -0.100 4.070 4.170 0.000 0.000 0.284 24 I C 1.165 177.327 176.117 0.076 0.000 1.140 24 I CA -0.104 61.048 61.300 -0.245 0.000 1.420 24 I CB 0.095 38.047 38.000 -0.080 0.000 1.387 24 I HN 0.665 nan 8.210 nan 0.000 0.553 25 F N 5.551 125.412 119.950 -0.148 0.000 2.113 25 F HA -0.100 4.428 4.527 0.001 0.000 0.297 25 F C 1.397 177.243 175.800 0.076 0.000 1.103 25 F CA 1.061 59.081 58.000 0.033 0.000 1.248 25 F CB 0.177 39.186 39.000 0.016 0.000 0.999 25 F HN 0.536 nan 8.300 nan 0.000 0.475 26 S N -1.688 113.930 115.700 -0.136 0.000 2.546 26 S HA 0.413 4.883 4.470 0.000 0.000 0.274 26 S C -1.541 172.775 174.600 -0.473 0.000 1.121 26 S CA -0.633 57.316 58.200 -0.419 0.000 0.887 26 S CB 1.576 64.640 63.200 -0.228 0.000 1.094 26 S HN 0.220 nan 8.310 nan 0.000 0.474 27 Y N 1.564 121.345 120.300 -0.865 0.000 2.331 27 Y HA 0.630 5.180 4.550 0.000 0.000 0.334 27 Y C -0.669 175.030 175.900 -0.335 0.000 0.960 27 Y CA -0.117 57.650 58.100 -0.556 0.000 1.130 27 Y CB 1.900 39.983 38.460 -0.627 0.000 1.164 27 Y HN 0.868 nan 8.280 nan 0.000 0.458 28 T N 6.036 120.127 114.554 -0.773 0.000 2.888 28 T HA 0.441 4.791 4.350 0.000 0.000 0.284 28 T C -1.421 172.840 174.700 -0.730 0.000 1.017 28 T CA -0.765 61.000 62.100 -0.558 0.000 1.022 28 T CB 1.531 70.211 68.868 -0.314 0.000 1.013 28 T HN 0.704 nan 8.240 nan 0.000 0.465 29 E N 0.752 120.722 120.200 -0.385 0.000 2.335 29 E HA 0.528 4.878 4.350 0.000 0.000 0.280 29 E C -1.662 174.878 176.600 -0.100 0.000 0.918 29 E CA -0.546 55.716 56.400 -0.230 0.000 0.765 29 E CB 1.752 31.410 29.700 -0.070 0.000 1.218 29 E HN 0.537 nan 8.360 nan 0.000 0.425 30 S N 3.157 118.819 115.700 -0.064 0.000 2.538 30 S HA 0.406 4.876 4.470 0.000 0.000 0.288 30 S C -0.305 174.287 174.600 -0.014 0.000 1.108 30 S CA -0.684 57.493 58.200 -0.038 0.000 0.971 30 S CB 0.965 64.139 63.200 -0.043 0.000 1.041 30 S HN 0.528 nan 8.310 nan 0.000 0.483 31 L N 2.851 124.070 121.223 -0.007 0.000 2.808 31 L HA 0.752 5.092 4.340 0.000 0.000 0.246 31 L C 0.681 177.550 176.870 -0.002 0.000 1.153 31 L CA -0.260 54.580 54.840 0.001 0.000 0.956 31 L CB -0.354 41.708 42.059 0.006 0.000 1.270 31 L HN 0.569 nan 8.230 nan 0.000 0.528 32 A N 0.748 123.564 122.820 -0.007 0.000 2.445 32 A HA 0.569 4.889 4.320 0.000 0.000 0.242 32 A C 0.969 178.550 177.584 -0.005 0.000 1.075 32 A CA 0.196 52.229 52.037 -0.007 0.000 0.777 32 A CB -0.321 18.672 19.000 -0.011 0.000 1.013 32 A HN 0.452 nan 8.150 nan 0.000 0.493 33 G N 0.097 108.894 108.800 -0.004 0.000 2.272 33 G HA2 0.383 4.343 3.960 0.000 0.000 0.247 33 G HA3 0.383 4.343 3.960 0.000 0.000 0.247 33 G C 0.489 175.387 174.900 -0.005 0.000 1.272 33 G CA 0.304 45.402 45.100 -0.003 0.000 0.921 33 G HN 0.996 nan 8.290 nan 0.000 0.495 34 K N -0.443 119.955 120.400 -0.004 0.000 3.472 34 K HA -0.147 4.173 4.320 0.000 0.000 0.315 34 K C 1.051 177.648 176.600 -0.005 0.000 1.320 34 K CA 1.315 57.598 56.287 -0.006 0.000 0.962 34 K CB -0.646 31.849 32.500 -0.009 0.000 1.251 34 K HN 0.499 nan 8.250 nan 0.000 0.443 35 R N 0.427 120.924 120.500 -0.004 0.000 2.688 35 R HA 0.134 4.474 4.340 0.000 0.000 0.396 35 R C -0.999 175.298 176.300 -0.004 0.000 1.081 35 R CA -0.257 55.840 56.100 -0.006 0.000 1.093 35 R CB 0.639 30.931 30.300 -0.012 0.000 1.338 35 R HN 0.134 nan 8.270 nan 0.000 0.613 36 E N 2.279 122.482 120.200 0.004 0.000 1.814 36 E HA 0.190 4.540 4.350 0.000 0.000 0.264 36 E C 0.497 177.106 176.600 0.015 0.000 1.179 36 E CA 0.107 56.512 56.400 0.009 0.000 0.972 36 E CB 0.303 30.013 29.700 0.016 0.000 1.077 36 E HN 0.304 nan 8.360 nan 0.000 0.417 37 M N -0.602 118.998 119.600 0.000 0.000 2.683 37 M HA 0.877 5.357 4.480 0.000 0.000 0.274 37 M C -1.459 174.818 176.300 -0.039 0.000 1.272 37 M CA -1.205 54.095 55.300 -0.000 0.000 0.833 37 M CB 1.902 34.503 32.600 0.001 0.000 1.708 37 M HN 0.133 nan 8.290 nan 0.000 0.463 38 A N 1.249 124.042 122.820 -0.044 0.000 2.430 38 A HA 0.977 5.297 4.320 0.000 0.000 0.300 38 A C -1.249 176.257 177.584 -0.131 0.000 1.124 38 A CA -0.877 51.069 52.037 -0.152 0.000 0.766 38 A CB 1.602 20.549 19.000 -0.088 0.000 1.328 38 A HN 0.868 nan 8.150 nan 0.000 0.424 39 I N 1.921 122.346 120.570 -0.241 0.000 2.571 39 I HA 0.308 4.478 4.170 0.000 0.000 0.286 39 I C -0.703 175.320 176.117 -0.157 0.000 1.134 39 I CA -0.197 61.024 61.300 -0.131 0.000 1.052 39 I CB 1.711 39.638 38.000 -0.123 0.000 1.237 39 I HN 0.748 nan 8.210 nan 0.000 0.435 40 I N 2.863 123.428 120.570 -0.009 0.000 2.707 40 I HA 0.836 5.006 4.170 0.000 0.000 0.309 40 I C 0.043 176.171 176.117 0.017 0.000 1.001 40 I CA -0.207 61.089 61.300 -0.007 0.000 1.129 40 I CB 2.141 40.181 38.000 0.066 0.000 1.308 40 I HN 0.584 nan 8.210 nan 0.000 0.466 41 T N 0.648 115.173 114.554 -0.049 0.000 2.907 41 T HA 0.710 5.060 4.350 0.000 0.000 0.290 41 T C -0.866 173.794 174.700 -0.067 0.000 1.066 41 T CA -0.562 61.561 62.100 0.038 0.000 1.012 41 T CB 1.737 70.662 68.868 0.096 0.000 1.184 41 T HN 0.507 nan 8.240 nan 0.000 0.522 42 F N -0.098 119.959 119.950 0.177 0.000 2.611 42 F HA 0.602 5.129 4.527 0.000 0.000 0.324 42 F C 1.668 177.453 175.800 -0.025 0.000 1.061 42 F CA -1.333 56.779 58.000 0.187 0.000 0.954 42 F CB 1.969 41.080 39.000 0.185 0.000 1.301 42 F HN 0.637 nan 8.300 nan 0.000 0.482 43 K N 0.703 121.158 120.400 0.091 0.000 2.090 43 K HA -0.290 4.030 4.320 0.000 0.000 0.218 43 K C 1.447 177.934 176.600 -0.188 0.000 1.055 43 K CA 2.351 58.494 56.287 -0.240 0.000 0.941 43 K CB -0.260 32.218 32.500 -0.037 0.000 0.722 43 K HN 0.673 nan 8.250 nan 0.000 0.458 44 N N -0.769 117.915 118.700 -0.027 0.000 2.521 44 N HA -0.020 4.720 4.740 0.000 0.000 0.188 44 N C 0.959 176.443 175.510 -0.043 0.000 1.146 44 N CA 1.251 54.280 53.050 -0.035 0.000 0.893 44 N CB 0.570 39.054 38.487 -0.004 0.000 0.975 44 N HN 0.392 nan 8.380 nan 0.000 0.451 45 G N -1.104 107.668 108.800 -0.047 0.000 2.232 45 G HA2 -0.202 3.758 3.960 0.000 0.000 0.226 45 G HA3 -0.202 3.758 3.960 0.000 0.000 0.226 45 G C 0.264 175.122 174.900 -0.070 0.000 0.996 45 G CA 0.102 45.164 45.100 -0.063 0.000 0.626 45 G HN 0.814 nan 8.290 nan 0.000 0.509 46 A N 0.653 123.451 122.820 -0.036 0.000 2.580 46 A HA 0.505 4.825 4.320 0.000 0.000 0.244 46 A C 0.628 178.004 177.584 -0.347 0.000 1.045 46 A CA 1.823 53.757 52.037 -0.172 0.000 0.761 46 A CB 0.032 19.061 19.000 0.048 0.000 0.962 46 A HN 0.999 nan 8.150 nan 0.000 0.512 47 T N 2.850 116.964 114.554 -0.734 0.000 2.848 47 T HA 0.676 5.026 4.350 0.000 0.000 0.285 47 T C -0.905 173.274 174.700 -0.867 0.000 0.995 47 T CA -0.022 61.729 62.100 -0.582 0.000 0.970 47 T CB 0.591 69.290 68.868 -0.281 0.000 0.976 47 T HN 0.413 nan 8.240 nan 0.000 0.441 48 F N 1.237 121.226 119.950 0.064 0.000 2.613 48 F HA 0.645 5.173 4.527 0.000 0.000 0.314 48 F C -0.212 175.616 175.800 0.047 0.000 1.075 48 F CA -1.196 56.844 58.000 0.067 0.000 0.945 48 F CB 2.030 41.090 39.000 0.101 0.000 1.310 48 F HN 0.490 nan 8.300 nan 0.000 0.467 49 Q N -0.017 119.939 119.800 0.261 0.000 2.359 49 Q HA 0.771 5.112 4.340 0.000 0.000 0.274 49 Q C -2.068 174.019 176.000 0.144 0.000 1.074 49 Q CA -1.117 54.772 55.803 0.143 0.000 0.810 49 Q CB 2.440 31.238 28.738 0.100 0.000 1.342 49 Q HN 0.434 nan 8.270 nan 0.000 0.427 50 V N 2.605 122.579 119.914 0.101 0.000 2.432 50 V HA 0.141 4.262 4.120 0.000 0.000 0.271 50 V C 0.147 176.295 176.094 0.090 0.000 1.046 50 V CA -0.304 62.053 62.300 0.095 0.000 0.945 50 V CB 0.828 32.698 31.823 0.077 0.000 0.992 50 V HN 0.795 nan 8.190 nan 0.000 0.471 51 E N 2.657 122.927 120.200 0.117 0.000 2.408 51 E HA 0.178 4.528 4.350 0.000 0.000 0.259 51 E C -0.381 176.306 176.600 0.146 0.000 1.110 51 E CA -0.445 56.041 56.400 0.144 0.000 0.929 51 E CB 0.916 30.758 29.700 0.238 0.000 0.971 51 E HN 0.477 nan 8.360 nan 0.000 0.438 52 V N 4.543 124.524 119.914 0.111 0.000 2.599 52 V HA 0.025 4.145 4.120 0.000 0.000 0.300 52 V C -1.856 174.329 176.094 0.152 0.000 1.034 52 V CA -1.110 61.242 62.300 0.087 0.000 1.115 52 V CB 0.157 32.000 31.823 0.032 0.000 0.934 52 V HN 0.620 nan 8.190 nan 0.000 0.485 53 P HA 0.218 nan 4.420 nan 0.000 0.264 53 P C 0.126 177.465 177.300 0.065 0.000 1.229 53 P CA 0.594 63.841 63.100 0.245 0.000 0.780 53 P CB 0.833 32.621 31.700 0.146 0.000 0.808 54 G N 1.636 110.366 108.800 -0.118 0.000 3.107 54 G HA2 0.287 4.247 3.960 0.000 0.000 0.233 54 G HA3 0.287 4.247 3.960 0.000 0.000 0.233 54 G C 0.689 175.444 174.900 -0.241 0.000 1.168 54 G CA -0.339 44.643 45.100 -0.196 0.000 0.801 54 G HN 0.252 nan 8.290 nan 0.000 0.605 55 S N 0.481 116.050 115.700 -0.219 0.000 2.461 55 S HA -0.082 4.389 4.470 0.000 0.000 0.228 55 S C 2.082 176.579 174.600 -0.172 0.000 1.005 55 S CA 1.372 59.482 58.200 -0.150 0.000 0.942 55 S CB -0.039 63.096 63.200 -0.108 0.000 0.776 55 S HN 0.665 nan 8.310 nan 0.000 0.514 56 Q N 1.314 120.928 119.800 -0.311 0.000 2.451 56 Q HA 0.016 4.356 4.340 0.000 0.000 0.206 56 Q C -0.492 175.456 176.000 -0.086 0.000 0.947 56 Q CA 0.656 56.309 55.803 -0.250 0.000 0.937 56 Q CB -0.363 28.175 28.738 -0.332 0.000 1.025 56 Q HN 0.666 nan 8.270 nan 0.000 0.511 57 H N 1.428 120.457 119.070 -0.070 0.000 2.481 57 H HA 0.430 4.986 4.556 0.000 0.000 0.333 57 H C 0.267 175.586 175.328 -0.015 0.000 1.066 57 H CA -1.093 54.928 56.048 -0.045 0.000 1.209 57 H CB 1.605 31.345 29.762 -0.037 0.000 1.445 57 H HN 0.205 nan 8.280 nan 0.000 0.488 58 I N -0.599 120.046 120.570 0.125 0.000 3.211 58 I HA 0.097 4.267 4.170 0.000 0.000 0.297 58 I C 0.381 176.540 176.117 0.070 0.000 1.095 58 I CA -0.513 60.833 61.300 0.078 0.000 1.239 58 I CB 0.870 38.910 38.000 0.067 0.000 1.455 58 I HN 0.515 nan 8.210 nan 0.000 0.630 59 D N 1.197 121.627 120.400 0.050 0.000 2.117 59 D HA -0.160 4.480 4.640 0.000 0.000 0.198 59 D C 2.396 178.717 176.300 0.035 0.000 0.982 59 D CA 2.047 56.072 54.000 0.041 0.000 0.828 59 D CB -0.169 40.650 40.800 0.031 0.000 0.967 59 D HN 0.781 nan 8.370 nan 0.000 0.464 60 S N 0.183 115.904 115.700 0.035 0.000 2.419 60 S HA -0.215 4.255 4.470 0.000 0.000 0.235 60 S C 1.898 176.512 174.600 0.024 0.000 1.019 60 S CA 0.977 59.195 58.200 0.030 0.000 0.982 60 S CB -0.354 62.867 63.200 0.036 0.000 0.789 60 S HN 0.250 nan 8.310 nan 0.000 0.490 61 Q N 0.741 120.556 119.800 0.025 0.000 2.172 61 Q HA 0.022 4.362 4.340 0.000 0.000 0.200 61 Q C 2.021 177.999 176.000 -0.037 0.000 0.964 61 Q CA 1.051 56.848 55.803 -0.010 0.000 0.855 61 Q CB -0.033 28.696 28.738 -0.016 0.000 0.918 61 Q HN 0.603 nan 8.270 nan 0.000 0.444 62 K N 0.285 120.688 120.400 0.006 0.000 2.097 62 K HA -0.121 4.199 4.320 0.000 0.000 0.205 62 K C 1.930 178.535 176.600 0.008 0.000 1.050 62 K CA 0.925 57.221 56.287 0.015 0.000 0.938 62 K CB 0.044 32.570 32.500 0.043 0.000 0.718 62 K HN -0.014 nan 8.250 nan 0.000 0.442 63 K N 0.462 120.869 120.400 0.010 0.000 2.032 63 K HA -0.156 4.165 4.320 0.000 0.000 0.209 63 K C 1.982 178.584 176.600 0.004 0.000 1.048 63 K CA 1.579 57.872 56.287 0.010 0.000 0.927 63 K CB -0.114 32.394 32.500 0.012 0.000 0.712 63 K HN 0.167 nan 8.250 nan 0.000 0.441 64 A N 0.443 123.261 122.820 -0.004 0.000 2.067 64 A HA -0.018 4.302 4.320 0.000 0.000 0.217 64 A C 1.928 179.503 177.584 -0.014 0.000 1.156 64 A CA 0.737 52.770 52.037 -0.007 0.000 0.683 64 A CB -0.293 18.702 19.000 -0.009 0.000 0.808 64 A HN 0.279 nan 8.150 nan 0.000 0.455 65 I N -0.302 120.251 120.570 -0.029 0.000 2.202 65 I HA -0.182 3.988 4.170 0.000 0.000 0.242 65 I C 2.305 178.427 176.117 0.008 0.000 1.091 65 I CA 1.079 62.363 61.300 -0.028 0.000 1.368 65 I CB -0.121 37.843 38.000 -0.059 0.000 1.058 65 I HN 0.237 nan 8.210 nan 0.000 0.410 66 E N 0.422 120.629 120.200 0.012 0.000 2.110 66 E HA -0.262 4.088 4.350 0.000 0.000 0.193 66 E C 2.140 178.754 176.600 0.023 0.000 0.988 66 E CA 1.017 57.431 56.400 0.023 0.000 0.804 66 E CB -0.412 29.300 29.700 0.021 0.000 0.745 66 E HN 0.452 nan 8.360 nan 0.000 0.458 67 R N 0.171 120.680 120.500 0.015 0.000 2.092 67 R HA -0.092 4.248 4.340 0.000 0.000 0.231 67 R C 2.269 178.579 176.300 0.017 0.000 1.119 67 R CA 1.365 57.472 56.100 0.012 0.000 0.970 67 R CB -0.155 30.148 30.300 0.006 0.000 0.864 67 R HN 0.055 nan 8.270 nan 0.000 0.440 68 M N 1.146 120.758 119.600 0.021 0.000 2.175 68 M HA -0.074 4.406 4.480 0.000 0.000 0.264 68 M C 1.572 177.908 176.300 0.061 0.000 1.063 68 M CA 1.781 57.099 55.300 0.031 0.000 1.119 68 M CB 0.086 32.702 32.600 0.027 0.000 1.377 68 M HN 0.010 nan 8.290 nan 0.000 0.415 69 K N -0.122 120.323 120.400 0.076 0.000 2.147 69 K HA -0.149 4.171 4.320 0.000 0.000 0.205 69 K C 1.562 178.210 176.600 0.080 0.000 1.049 69 K CA 1.422 57.785 56.287 0.128 0.000 0.936 69 K CB -0.353 32.223 32.500 0.126 0.000 0.722 69 K HN 0.392 nan 8.250 nan 0.000 0.446 70 D N 0.286 120.707 120.400 0.035 0.000 2.097 70 D HA -0.119 4.521 4.640 0.000 0.000 0.195 70 D C 1.911 178.195 176.300 -0.027 0.000 0.989 70 D CA 1.361 55.358 54.000 -0.004 0.000 0.827 70 D CB -0.437 40.362 40.800 -0.001 0.000 0.966 70 D HN 0.088 nan 8.370 nan 0.000 0.456 71 T N 1.209 115.761 114.554 -0.004 0.000 2.708 71 T HA -0.059 4.291 4.350 0.000 0.000 0.266 71 T C 2.172 176.865 174.700 -0.010 0.000 1.037 71 T CA 0.561 62.657 62.100 -0.006 0.000 1.146 71 T CB -0.224 68.649 68.868 0.008 0.000 0.865 71 T HN 0.099 nan 8.240 nan 0.000 0.435 72 L N 0.429 121.662 121.223 0.018 0.000 2.109 72 L HA -0.012 4.329 4.340 0.000 0.000 0.207 72 L C 2.849 179.649 176.870 -0.117 0.000 1.086 72 L CA 1.192 56.064 54.840 0.054 0.000 0.760 72 L CB -0.483 41.696 42.059 0.200 0.000 0.910 72 L HN 0.203 nan 8.230 nan 0.000 0.437 73 R N 0.624 120.889 120.500 -0.391 0.000 2.070 73 R HA -0.203 4.137 4.340 0.000 0.000 0.233 73 R C 2.231 178.327 176.300 -0.340 0.000 1.137 73 R CA 1.739 57.315 56.100 -0.874 0.000 0.945 73 R CB -0.277 29.597 30.300 -0.710 0.000 0.845 73 R HN 0.178 nan 8.270 nan 0.000 0.430 74 I N 0.885 121.342 120.570 -0.189 0.000 2.676 74 I HA -0.037 4.133 4.170 0.000 0.000 0.259 74 I C 1.982 178.049 176.117 -0.084 0.000 1.194 74 I CA 1.068 62.300 61.300 -0.113 0.000 1.473 74 I CB 0.111 38.063 38.000 -0.079 0.000 1.096 74 I HN 0.336 nan 8.210 nan 0.000 0.443 75 A N -0.677 122.109 122.820 -0.055 0.000 1.970 75 A HA -0.206 4.114 4.320 0.000 0.000 0.216 75 A C 2.233 179.808 177.584 -0.016 0.000 1.170 75 A CA 1.220 53.245 52.037 -0.020 0.000 0.645 75 A CB -0.970 18.041 19.000 0.020 0.000 0.816 75 A HN 0.558 nan 8.150 nan 0.000 0.447 76 Y N 0.651 120.884 120.300 -0.111 0.000 2.145 76 Y HA -0.130 4.421 4.550 0.000 0.000 0.286 76 Y C 1.790 177.633 175.900 -0.096 0.000 1.145 76 Y CA 1.844 59.883 58.100 -0.101 0.000 1.148 76 Y CB -0.372 38.022 38.460 -0.110 0.000 0.981 76 Y HN 0.191 nan 8.280 nan 0.000 0.507 77 L N -0.225 120.777 121.223 -0.369 0.000 2.072 77 L HA -0.160 4.180 4.340 0.000 0.000 0.205 77 L C 2.508 179.202 176.870 -0.293 0.000 1.079 77 L CA 1.791 56.388 54.840 -0.405 0.000 0.752 77 L CB -0.948 41.006 42.059 -0.175 0.000 0.906 77 L HN 0.362 nan 8.230 nan 0.000 0.436 78 T N -3.475 110.966 114.554 -0.188 0.000 3.007 78 T HA -0.114 4.236 4.350 0.000 0.000 0.270 78 T C 0.689 175.313 174.700 -0.127 0.000 1.107 78 T CA 0.530 62.553 62.100 -0.129 0.000 1.118 78 T CB -0.289 68.532 68.868 -0.079 0.000 0.889 78 T HN 0.448 nan 8.240 nan 0.000 0.506 79 E N 0.209 120.307 120.200 -0.169 0.000 2.513 79 E HA -0.155 4.196 4.350 0.000 0.000 0.257 79 E C 0.158 176.737 176.600 -0.035 0.000 1.098 79 E CA -0.031 56.300 56.400 -0.116 0.000 0.752 79 E CB -2.143 27.491 29.700 -0.110 0.000 1.324 79 E HN 0.838 nan 8.360 nan 0.000 0.403 80 A N 1.329 124.138 122.820 -0.019 0.000 2.440 80 A HA 0.269 4.590 4.320 0.000 0.000 0.251 80 A C 0.449 178.067 177.584 0.056 0.000 1.089 80 A CA -0.068 51.977 52.037 0.013 0.000 0.779 80 A CB 0.603 19.608 19.000 0.010 0.000 1.022 80 A HN 0.220 nan 8.150 nan 0.000 0.492 81 K N 1.881 122.316 120.400 0.058 0.000 2.412 81 K HA 0.318 4.638 4.320 0.000 0.000 0.281 81 K C -0.947 175.710 176.600 0.095 0.000 1.027 81 K CA -0.043 56.296 56.287 0.086 0.000 0.989 81 K CB 0.340 32.876 32.500 0.059 0.000 0.935 81 K HN 0.406 nan 8.250 nan 0.000 0.475 82 V N 5.421 125.423 119.914 0.147 0.000 2.333 82 V HA 0.029 4.149 4.120 0.000 0.000 0.274 82 V C 1.252 177.379 176.094 0.054 0.000 1.028 82 V CA -0.299 62.079 62.300 0.131 0.000 0.851 82 V CB 0.992 32.977 31.823 0.270 0.000 1.000 82 V HN 0.961 nan 8.190 nan 0.000 0.456 83 E N 4.651 124.864 120.200 0.021 0.000 2.001 83 E HA -0.088 4.262 4.350 0.000 0.000 0.195 83 E C 0.276 176.852 176.600 -0.040 0.000 1.002 83 E CA 1.202 57.597 56.400 -0.008 0.000 0.819 83 E CB 0.334 30.029 29.700 -0.008 0.000 0.769 83 E HN 0.634 nan 8.360 nan 0.000 0.454 84 K N -0.352 120.020 120.400 -0.047 0.000 2.477 84 K HA 0.489 4.809 4.320 0.000 0.000 0.255 84 K C -1.216 175.320 176.600 -0.108 0.000 0.952 84 K CA -0.554 55.688 56.287 -0.075 0.000 0.826 84 K CB 2.218 34.683 32.500 -0.058 0.000 1.331 84 K HN 0.007 nan 8.250 nan 0.000 0.437 85 L N 1.388 122.509 121.223 -0.170 0.000 2.333 85 L HA 0.432 4.772 4.340 0.000 0.000 0.280 85 L C -0.534 176.197 176.870 -0.232 0.000 1.004 85 L CA -1.017 53.671 54.840 -0.253 0.000 0.820 85 L CB 1.788 43.547 42.059 -0.499 0.000 1.247 85 L HN 0.688 nan 8.230 nan 0.000 0.416 86 c N 5.578 124.039 118.600 -0.233 0.000 2.482 86 c HA 0.651 5.221 4.570 0.000 0.000 0.378 86 c C 0.377 174.241 174.090 -0.376 0.000 1.284 86 c CA -0.437 55.729 56.329 -0.271 0.000 1.826 86 c CB -0.425 41.914 42.510 -0.286 0.000 2.473 86 c HN 0.627 nan 8.230 nan 0.000 0.562 87 V N 4.857 124.555 119.914 -0.359 0.000 3.074 87 V HA 0.708 4.828 4.120 0.000 0.000 0.314 87 V C -0.857 175.041 176.094 -0.327 0.000 1.117 87 V CA -0.939 61.169 62.300 -0.319 0.000 1.014 87 V CB 1.727 33.434 31.823 -0.195 0.000 1.057 87 V HN 0.906 nan 8.190 nan 0.000 0.438 88 W N 3.284 124.512 121.300 -0.119 0.000 2.331 88 W HA 0.386 5.045 4.660 -0.000 0.000 0.306 88 W C 0.389 176.769 176.519 -0.232 0.000 1.162 88 W CA -0.224 57.033 57.345 -0.146 0.000 1.232 88 W CB 1.543 30.941 29.460 -0.103 0.000 1.235 88 W HN 1.005 nan 8.180 nan 0.000 0.479 89 N N 1.251 119.868 118.700 -0.138 0.000 2.235 89 N HA -0.136 4.604 4.740 0.000 0.000 0.209 89 N C 0.373 175.818 175.510 -0.108 0.000 1.122 89 N CA -0.020 52.775 53.050 -0.425 0.000 0.845 89 N CB -0.589 37.558 38.487 -0.566 0.000 1.004 89 N HN 0.254 nan 8.380 nan 0.000 0.499 90 N N 0.026 118.724 118.700 -0.004 0.000 2.383 90 N HA 0.005 4.745 4.740 0.000 0.000 0.192 90 N C -0.332 175.194 175.510 0.026 0.000 1.141 90 N CA 0.243 53.299 53.050 0.010 0.000 0.851 90 N CB 0.259 38.736 38.487 -0.016 0.000 0.976 90 N HN 0.043 nan 8.380 nan 0.000 0.465 91 K N -0.900 119.540 120.400 0.066 0.000 2.400 91 K HA 0.473 4.794 4.320 0.000 0.000 0.246 91 K C -1.040 175.660 176.600 0.165 0.000 0.995 91 K CA -0.508 55.834 56.287 0.091 0.000 0.840 91 K CB 1.911 34.468 32.500 0.095 0.000 1.293 91 K HN -0.022 nan 8.250 nan 0.000 0.445 92 T N 2.111 116.740 114.554 0.125 0.000 2.928 92 T HA 0.486 4.837 4.350 0.000 0.000 0.296 92 T C -2.612 172.127 174.700 0.066 0.000 1.000 92 T CA -1.519 60.655 62.100 0.123 0.000 0.989 92 T CB 1.103 70.024 68.868 0.089 0.000 1.005 92 T HN 0.198 nan 8.240 nan 0.000 0.442 93 P HA 0.245 nan 4.420 nan 0.000 0.272 93 P C -0.339 177.086 177.300 0.209 0.000 1.223 93 P CA -0.306 62.826 63.100 0.054 0.000 0.784 93 P CB 0.188 31.879 31.700 -0.015 0.000 0.923 94 H N 0.098 119.230 119.070 0.103 0.000 3.167 94 H HA 0.146 4.702 4.556 -0.000 0.000 0.306 94 H C 0.377 175.853 175.328 0.245 0.000 0.965 94 H CA -0.563 55.597 56.048 0.187 0.000 1.408 94 H CB 0.342 30.241 29.762 0.228 0.000 1.406 94 H HN 0.461 nan 8.280 nan 0.000 0.576 95 A N 5.102 128.125 122.820 0.339 0.000 2.301 95 A HA 0.325 4.646 4.320 0.000 0.000 0.298 95 A C 0.273 178.021 177.584 0.273 0.000 1.185 95 A CA -0.655 51.571 52.037 0.315 0.000 0.830 95 A CB 0.289 19.493 19.000 0.340 0.000 1.112 95 A HN 0.676 nan 8.150 nan 0.000 0.508 96 I N 2.229 122.904 120.570 0.176 0.000 2.471 96 I HA 0.233 4.403 4.170 0.000 0.000 0.286 96 I C 1.250 177.359 176.117 -0.013 0.000 1.079 96 I CA 0.139 61.443 61.300 0.007 0.000 1.398 96 I CB 1.572 39.570 38.000 -0.004 0.000 1.403 96 I HN 0.781 nan 8.210 nan 0.000 0.530 97 A N 5.256 127.882 122.820 -0.324 0.000 2.167 97 A HA 0.735 5.055 4.320 0.000 0.000 0.208 97 A C 0.740 178.124 177.584 -0.333 0.000 1.198 97 A CA 0.588 52.308 52.037 -0.528 0.000 0.863 97 A CB 0.321 18.450 19.000 -1.452 0.000 0.904 97 A HN 0.769 nan 8.150 nan 0.000 0.484 98 A N -0.947 121.709 122.820 -0.275 0.000 2.605 98 A HA 0.658 4.978 4.320 0.000 0.000 0.294 98 A C -1.347 176.148 177.584 -0.148 0.000 1.062 98 A CA -0.207 51.721 52.037 -0.182 0.000 0.682 98 A CB 0.526 19.415 19.000 -0.185 0.000 1.278 98 A HN 0.778 nan 8.150 nan 0.000 0.410 99 I N 0.807 121.322 120.570 -0.093 0.000 2.865 99 I HA 0.768 4.939 4.170 0.000 0.000 0.302 99 I C -0.451 175.640 176.117 -0.043 0.000 1.140 99 I CA -0.325 60.935 61.300 -0.066 0.000 1.021 99 I CB 2.348 40.332 38.000 -0.027 0.000 1.233 99 I HN 0.983 nan 8.210 nan 0.000 0.427 100 S N 6.977 122.657 115.700 -0.032 0.000 2.538 100 S HA 0.710 5.180 4.470 0.000 0.000 0.288 100 S C -0.942 173.659 174.600 0.000 0.000 1.108 100 S CA -0.878 57.311 58.200 -0.018 0.000 0.971 100 S CB 1.695 64.880 63.200 -0.024 0.000 1.041 100 S HN 0.613 nan 8.310 nan 0.000 0.483 101 M N 2.647 122.251 119.600 0.007 0.000 2.321 101 M HA 0.782 5.262 4.480 0.000 0.000 0.315 101 M C -0.507 175.800 176.300 0.012 0.000 1.052 101 M CA -0.499 54.813 55.300 0.019 0.000 0.936 101 M CB 2.146 34.759 32.600 0.022 0.000 1.639 101 M HN 1.022 nan 8.290 nan 0.000 0.433 102 A N 1.758 124.587 122.820 0.015 0.000 2.604 102 A HA 0.777 5.097 4.320 0.000 0.000 0.295 102 A C -0.689 176.903 177.584 0.014 0.000 1.067 102 A CA -0.339 51.705 52.037 0.010 0.000 0.683 102 A CB 0.711 19.713 19.000 0.005 0.000 1.281 102 A HN 0.922 nan 8.150 nan 0.000 0.407 103 N N 0.000 118.706 118.700 0.010 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.056 53.050 0.011 0.000 0.885 103 N CB 0.000 nan 38.487 nan 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667