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 1rcv_1_G 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 0.000 174.705 174.700 0.008 0.000 1.109 1 T CA 0.000 62.105 62.100 0.009 0.000 1.349 1 T CB 0.000 68.874 68.868 0.010 0.000 0.612 2 P HA 0.334 nan 4.420 nan 0.000 0.271 2 P C 0.421 177.725 177.300 0.006 0.000 1.216 2 P CA -0.361 62.745 63.100 0.010 0.000 0.776 2 P CB 1.024 32.736 31.700 0.019 0.000 0.881 3 Q N 1.085 120.886 119.800 0.002 0.000 2.331 3 Q HA 0.018 4.359 4.340 0.002 0.000 0.203 3 Q C 0.311 176.310 176.000 -0.003 0.000 0.944 3 Q CA 0.954 56.756 55.803 -0.001 0.000 0.892 3 Q CB -0.111 28.625 28.738 -0.003 0.000 0.983 3 Q HN 0.759 nan 8.270 nan 0.000 0.482 4 N N -2.203 116.494 118.700 -0.004 0.000 2.927 4 N HA 0.140 4.881 4.740 0.002 0.000 0.248 4 N C 0.039 175.541 175.510 -0.013 0.000 1.443 4 N CA -0.602 52.443 53.050 -0.009 0.000 0.870 4 N CB 0.192 38.672 38.487 -0.011 0.000 1.444 4 N HN -0.123 nan 8.380 nan 0.000 0.519 5 I N -0.437 120.119 120.570 -0.023 0.000 2.361 5 I HA -0.219 3.953 4.170 0.002 0.000 0.251 5 I C 1.003 177.098 176.117 -0.036 0.000 1.133 5 I CA 1.563 62.841 61.300 -0.037 0.000 1.413 5 I CB -0.081 37.888 38.000 -0.052 0.000 1.073 5 I HN 0.726 nan 8.210 nan 0.000 0.424 6 T N 0.485 115.022 114.554 -0.028 0.000 2.737 6 T HA -0.150 4.201 4.350 0.002 0.000 0.265 6 T C 1.431 176.122 174.700 -0.015 0.000 1.038 6 T CA 1.624 63.709 62.100 -0.024 0.000 1.144 6 T CB -0.264 68.592 68.868 -0.020 0.000 0.866 6 T HN 0.387 nan 8.240 nan 0.000 0.434 7 D N 0.971 121.365 120.400 -0.010 0.000 2.144 7 D HA -0.002 4.639 4.640 0.002 0.000 0.200 7 D C 2.042 178.348 176.300 0.011 0.000 0.978 7 D CA 0.434 54.431 54.000 -0.004 0.000 0.833 7 D CB -0.454 40.343 40.800 -0.005 0.000 0.961 7 D HN 0.254 nan 8.370 nan 0.000 0.470 8 L N 0.095 121.331 121.223 0.021 0.000 2.017 8 L HA -0.194 4.148 4.340 0.002 0.000 0.208 8 L C 2.449 179.394 176.870 0.125 0.000 1.073 8 L CA 1.344 56.227 54.840 0.071 0.000 0.745 8 L CB -0.311 41.774 42.059 0.044 0.000 0.894 8 L HN 0.087 nan 8.230 nan 0.000 0.432 9 c N 0.065 118.683 118.600 0.030 0.000 2.403 9 c HA -0.208 4.364 4.570 0.002 0.000 0.277 9 c C 2.969 177.096 174.090 0.060 0.000 1.248 9 c CA 0.972 57.300 56.329 -0.001 0.000 1.762 9 c CB -1.137 41.330 42.510 -0.072 0.000 2.014 9 c HN 0.702 nan 8.230 nan 0.000 0.486 10 A N -0.627 122.208 122.820 0.025 0.000 2.209 10 A HA -0.080 4.242 4.320 0.002 0.000 0.212 10 A C 1.893 179.452 177.584 -0.042 0.000 1.158 10 A CA 1.074 53.105 52.037 -0.010 0.000 0.742 10 A CB -0.514 18.472 19.000 -0.023 0.000 0.790 10 A HN 0.791 nan 8.150 nan 0.000 0.472 11 E N -1.654 118.531 120.200 -0.024 0.000 2.427 11 E HA -0.007 4.344 4.350 0.002 0.000 0.196 11 E C -0.745 175.625 176.600 -0.383 0.000 1.028 11 E CA 0.275 56.550 56.400 -0.208 0.000 0.864 11 E CB 0.043 29.573 29.700 -0.282 0.000 0.813 11 E HN 0.761 nan 8.360 nan 0.000 0.514 12 Y N -0.183 120.077 120.300 -0.066 0.000 2.468 12 Y HA 0.233 4.785 4.550 0.002 0.000 0.342 12 Y C 0.607 176.473 175.900 -0.057 0.000 1.021 12 Y CA -1.082 57.023 58.100 0.007 0.000 1.079 12 Y CB 0.977 39.486 38.460 0.081 0.000 1.226 12 Y HN -0.047 nan 8.280 nan 0.000 0.460 13 H N 1.347 120.570 119.070 0.256 0.000 2.690 13 H HA 0.024 4.581 4.556 0.002 0.000 0.365 13 H C 0.215 175.699 175.328 0.260 0.000 1.142 13 H CA 0.251 56.417 56.048 0.197 0.000 1.417 13 H CB 0.492 30.338 29.762 0.139 0.000 1.446 13 H HN 0.793 nan 8.280 nan 0.000 0.599 14 N N 1.129 120.006 118.700 0.296 0.000 2.698 14 N HA -0.188 4.553 4.740 0.002 0.000 0.258 14 N C -0.638 174.986 175.510 0.189 0.000 0.978 14 N CA 0.543 53.726 53.050 0.221 0.000 0.777 14 N CB -0.327 38.265 38.487 0.175 0.000 0.907 14 N HN 0.646 nan 8.380 nan 0.000 0.543 15 T N -1.844 112.754 114.554 0.073 0.000 2.932 15 T HA 0.626 4.978 4.350 0.002 0.000 0.289 15 T C -0.360 174.316 174.700 -0.041 0.000 1.039 15 T CA -0.863 61.188 62.100 -0.083 0.000 1.024 15 T CB 2.523 71.275 68.868 -0.195 0.000 1.090 15 T HN 0.330 nan 8.240 nan 0.000 0.496 16 Q N 0.590 120.357 119.800 -0.056 0.000 2.482 16 Q HA 0.573 4.915 4.340 0.002 0.000 0.286 16 Q C -1.759 174.265 176.000 0.040 0.000 1.007 16 Q CA -1.211 54.608 55.803 0.028 0.000 0.801 16 Q CB 1.575 30.383 28.738 0.117 0.000 1.455 16 Q HN 0.550 nan 8.270 nan 0.000 0.398 17 I N 2.277 122.893 120.570 0.076 0.000 2.353 17 I HA 0.340 4.512 4.170 0.002 0.000 0.293 17 I C -0.697 175.550 176.117 0.216 0.000 0.992 17 I CA -0.486 60.856 61.300 0.071 0.000 1.268 17 I CB 0.930 38.936 38.000 0.010 0.000 1.387 17 I HN 0.670 nan 8.210 nan 0.000 0.478 18 H N 3.432 122.470 119.070 -0.053 0.000 2.476 18 H HA 0.396 4.954 4.556 0.003 0.000 0.328 18 H C -0.333 174.922 175.328 -0.121 0.000 1.073 18 H CA -0.346 55.674 56.048 -0.048 0.000 1.229 18 H CB 1.370 31.122 29.762 -0.017 0.000 1.432 18 H HN 0.361 nan 8.280 nan 0.000 0.477 19 T N 5.936 120.461 114.554 -0.047 0.000 2.770 19 T HA 0.161 4.512 4.350 0.002 0.000 0.297 19 T C 0.931 175.560 174.700 -0.119 0.000 0.997 19 T CA -0.557 61.496 62.100 -0.079 0.000 0.949 19 T CB 0.514 69.346 68.868 -0.061 0.000 0.941 19 T HN 0.279 nan 8.240 nan 0.000 0.457 20 L N 2.137 123.255 121.223 -0.174 0.000 2.349 20 L HA 0.281 4.622 4.340 0.002 0.000 0.200 20 L C 1.105 177.909 176.870 -0.111 0.000 1.064 20 L CA 0.617 55.309 54.840 -0.245 0.000 0.821 20 L CB -1.000 40.699 42.059 -0.601 0.000 1.027 20 L HN 0.650 nan 8.230 nan 0.000 0.476 21 N N 2.216 120.875 118.700 -0.068 0.000 2.699 21 N HA -0.220 4.522 4.740 0.002 0.000 0.256 21 N C -0.373 175.158 175.510 0.035 0.000 0.993 21 N CA 1.058 54.102 53.050 -0.009 0.000 0.759 21 N CB -0.786 37.694 38.487 -0.012 0.000 0.906 21 N HN 0.469 nan 8.380 nan 0.000 0.541 22 D N -0.533 119.920 120.400 0.089 0.000 2.623 22 D HA 0.230 4.871 4.640 0.002 0.000 0.241 22 D C -0.747 175.735 176.300 0.303 0.000 1.241 22 D CA -0.693 53.416 54.000 0.181 0.000 0.788 22 D CB 1.085 42.013 40.800 0.214 0.000 1.413 22 D HN 0.203 nan 8.370 nan 0.000 0.429 23 K N 1.247 121.798 120.400 0.252 0.000 2.219 23 K HA 0.432 4.753 4.320 0.002 0.000 0.258 23 K C 0.157 176.906 176.600 0.249 0.000 1.008 23 K CA -0.541 55.878 56.287 0.220 0.000 0.928 23 K CB 0.719 33.283 32.500 0.106 0.000 0.983 23 K HN 0.375 nan 8.250 nan 0.000 0.484 24 I N 2.716 123.339 120.570 0.088 0.000 2.598 24 I HA -0.084 4.087 4.170 0.002 0.000 0.284 24 I C 0.912 177.116 176.117 0.144 0.000 1.140 24 I CA -0.126 61.089 61.300 -0.143 0.000 1.420 24 I CB 0.115 38.115 38.000 -0.001 0.000 1.387 24 I HN 0.676 nan 8.210 nan 0.000 0.553 25 F N 5.417 125.322 119.950 -0.075 0.000 2.187 25 F HA -0.050 4.479 4.527 0.003 0.000 0.295 25 F C 1.356 177.233 175.800 0.129 0.000 1.091 25 F CA 0.732 58.773 58.000 0.067 0.000 1.308 25 F CB 0.259 39.281 39.000 0.037 0.000 1.030 25 F HN 0.537 nan 8.300 nan 0.000 0.487 26 S N -1.508 114.200 115.700 0.012 0.000 2.546 26 S HA 0.425 4.896 4.470 0.002 0.000 0.274 26 S C -1.560 172.859 174.600 -0.301 0.000 1.121 26 S CA -0.602 57.469 58.200 -0.216 0.000 0.887 26 S CB 1.647 64.776 63.200 -0.118 0.000 1.094 26 S HN 0.202 nan 8.310 nan 0.000 0.474 27 Y N 1.379 121.266 120.300 -0.688 0.000 2.338 27 Y HA 0.646 5.197 4.550 0.001 0.000 0.333 27 Y C -0.893 174.806 175.900 -0.334 0.000 0.968 27 Y CA -0.118 57.662 58.100 -0.534 0.000 1.123 27 Y CB 2.070 40.064 38.460 -0.776 0.000 1.165 27 Y HN 0.875 nan 8.280 nan 0.000 0.452 28 T N 6.527 120.585 114.554 -0.827 0.000 2.861 28 T HA 0.412 4.764 4.350 0.002 0.000 0.287 28 T C -1.426 172.863 174.700 -0.685 0.000 1.003 28 T CA -0.836 60.931 62.100 -0.554 0.000 0.977 28 T CB 1.484 70.170 68.868 -0.302 0.000 0.996 28 T HN 0.724 nan 8.240 nan 0.000 0.448 29 E N 1.180 121.151 120.200 -0.383 0.000 2.331 29 E HA 0.647 4.998 4.350 0.002 0.000 0.275 29 E C -1.513 175.027 176.600 -0.101 0.000 0.895 29 E CA -0.768 55.491 56.400 -0.235 0.000 0.753 29 E CB 2.043 31.678 29.700 -0.108 0.000 1.216 29 E HN 0.468 nan 8.360 nan 0.000 0.434 30 S N 2.724 118.384 115.700 -0.068 0.000 2.536 30 S HA 0.404 4.876 4.470 0.002 0.000 0.287 30 S C -0.081 174.509 174.600 -0.017 0.000 1.101 30 S CA -0.765 57.411 58.200 -0.039 0.000 0.950 30 S CB 1.035 64.210 63.200 -0.042 0.000 1.056 30 S HN 0.602 nan 8.310 nan 0.000 0.481 31 L N 2.818 124.035 121.223 -0.009 0.000 2.808 31 L HA 0.730 5.072 4.340 0.002 0.000 0.246 31 L C 0.736 177.604 176.870 -0.003 0.000 1.153 31 L CA -0.224 54.614 54.840 -0.002 0.000 0.956 31 L CB -0.463 41.597 42.059 0.002 0.000 1.270 31 L HN 0.560 nan 8.230 nan 0.000 0.528 32 A N 0.905 123.721 122.820 -0.008 0.000 2.462 32 A HA 0.554 4.875 4.320 0.002 0.000 0.243 32 A C 0.970 178.552 177.584 -0.004 0.000 1.076 32 A CA 0.227 52.260 52.037 -0.007 0.000 0.773 32 A CB -0.350 18.644 19.000 -0.010 0.000 1.010 32 A HN 0.443 nan 8.150 nan 0.000 0.493 33 G N 1.005 109.803 108.800 -0.003 0.000 2.340 33 G HA2 0.394 4.356 3.960 0.002 0.000 0.245 33 G HA3 0.394 4.356 3.960 0.002 0.000 0.245 33 G C 0.545 175.444 174.900 -0.001 0.000 1.294 33 G CA 0.118 45.217 45.100 -0.001 0.000 0.896 33 G HN 0.941 nan 8.290 nan 0.000 0.522 34 K N 0.587 120.988 120.400 0.001 0.000 3.500 34 K HA -0.153 4.169 4.320 0.002 0.000 0.313 34 K C 0.627 177.228 176.600 0.001 0.000 1.338 34 K CA 1.091 57.379 56.287 0.002 0.000 0.963 34 K CB -0.792 31.707 32.500 -0.001 0.000 1.267 34 K HN 0.567 nan 8.250 nan 0.000 0.448 35 R N 1.005 121.504 120.500 -0.000 0.000 2.698 35 R HA 0.123 4.464 4.340 0.002 0.000 0.422 35 R C -0.728 175.570 176.300 -0.004 0.000 1.073 35 R CA -0.204 55.894 56.100 -0.003 0.000 1.054 35 R CB 0.455 30.750 30.300 -0.009 0.000 1.373 35 R HN 0.171 nan 8.270 nan 0.000 0.593 36 E N 2.422 122.624 120.200 0.003 0.000 1.865 36 E HA 0.162 4.514 4.350 0.002 0.000 0.269 36 E C 0.541 177.145 176.600 0.007 0.000 1.177 36 E CA 0.181 56.583 56.400 0.004 0.000 0.932 36 E CB 0.278 29.983 29.700 0.009 0.000 1.066 36 E HN 0.279 nan 8.360 nan 0.000 0.405 37 M N -0.510 119.087 119.600 -0.005 0.000 2.721 37 M HA 0.849 5.331 4.480 0.002 0.000 0.271 37 M C -1.580 174.694 176.300 -0.043 0.000 1.259 37 M CA -1.225 54.072 55.300 -0.006 0.000 0.835 37 M CB 1.880 34.479 32.600 -0.001 0.000 1.689 37 M HN 0.160 nan 8.290 nan 0.000 0.470 38 A N 1.579 124.369 122.820 -0.049 0.000 2.374 38 A HA 0.933 5.255 4.320 0.002 0.000 0.317 38 A C -1.256 176.254 177.584 -0.123 0.000 1.094 38 A CA -0.820 51.123 52.037 -0.156 0.000 0.765 38 A CB 1.320 20.251 19.000 -0.116 0.000 1.268 38 A HN 0.828 nan 8.150 nan 0.000 0.438 39 I N 2.341 122.782 120.570 -0.216 0.000 2.498 39 I HA 0.492 4.663 4.170 0.002 0.000 0.290 39 I C -0.530 175.494 176.117 -0.155 0.000 1.032 39 I CA -0.516 60.715 61.300 -0.116 0.000 1.073 39 I CB 1.905 39.844 38.000 -0.100 0.000 1.251 39 I HN 0.721 nan 8.210 nan 0.000 0.426 40 I N 2.204 122.770 120.570 -0.007 0.000 2.740 40 I HA 0.856 5.027 4.170 0.002 0.000 0.303 40 I C -0.304 175.848 176.117 0.059 0.000 1.044 40 I CA -0.370 60.926 61.300 -0.007 0.000 1.064 40 I CB 2.393 40.416 38.000 0.039 0.000 1.249 40 I HN 0.603 nan 8.210 nan 0.000 0.433 41 T N 0.541 115.087 114.554 -0.015 0.000 2.906 41 T HA 0.691 5.043 4.350 0.002 0.000 0.295 41 T C -0.850 173.819 174.700 -0.052 0.000 1.075 41 T CA -0.548 61.602 62.100 0.083 0.000 1.005 41 T CB 1.627 70.574 68.868 0.132 0.000 1.136 41 T HN 0.481 nan 8.240 nan 0.000 0.498 42 F N 0.658 120.748 119.950 0.232 0.000 2.557 42 F HA 0.512 5.041 4.527 0.002 0.000 0.336 42 F C 1.870 177.670 175.800 -0.001 0.000 1.058 42 F CA -1.338 56.782 58.000 0.200 0.000 0.988 42 F CB 1.839 40.959 39.000 0.200 0.000 1.275 42 F HN 0.810 nan 8.300 nan 0.000 0.488 43 K N -0.073 120.386 120.400 0.099 0.000 2.283 43 K HA -0.164 4.158 4.320 0.002 0.000 0.202 43 K C 0.917 177.410 176.600 -0.178 0.000 1.048 43 K CA 1.752 57.851 56.287 -0.314 0.000 0.948 43 K CB -0.419 31.967 32.500 -0.190 0.000 0.742 43 K HN 0.619 nan 8.250 nan 0.000 0.458 44 N N 0.535 119.232 118.700 -0.005 0.000 2.521 44 N HA -0.014 4.728 4.740 0.002 0.000 0.188 44 N C 1.182 176.680 175.510 -0.020 0.000 1.146 44 N CA 1.075 54.117 53.050 -0.013 0.000 0.893 44 N CB 0.297 38.794 38.487 0.017 0.000 0.975 44 N HN 0.523 nan 8.380 nan 0.000 0.451 45 G N -1.137 107.655 108.800 -0.014 0.000 2.213 45 G HA2 -0.209 3.752 3.960 0.002 0.000 0.236 45 G HA3 -0.209 3.752 3.960 0.002 0.000 0.236 45 G C 0.269 175.166 174.900 -0.004 0.000 0.991 45 G CA 0.176 45.261 45.100 -0.024 0.000 0.629 45 G HN 0.823 nan 8.290 nan 0.000 0.517 46 A N 0.424 123.276 122.820 0.053 0.000 2.546 46 A HA 0.560 4.882 4.320 0.002 0.000 0.243 46 A C 0.587 178.107 177.584 -0.106 0.000 1.063 46 A CA 1.736 53.753 52.037 -0.034 0.000 0.757 46 A CB 0.201 19.314 19.000 0.188 0.000 0.991 46 A HN 0.913 nan 8.150 nan 0.000 0.503 47 T N 2.261 116.482 114.554 -0.554 0.000 2.886 47 T HA 0.681 5.033 4.350 0.002 0.000 0.292 47 T C -1.051 173.179 174.700 -0.783 0.000 1.012 47 T CA 0.015 61.873 62.100 -0.405 0.000 0.982 47 T CB 0.619 69.355 68.868 -0.220 0.000 1.018 47 T HN 0.409 nan 8.240 nan 0.000 0.451 48 F N 1.432 121.433 119.950 0.086 0.000 2.613 48 F HA 0.562 5.090 4.527 0.002 0.000 0.310 48 F C -0.124 175.714 175.800 0.064 0.000 1.085 48 F CA -1.099 56.953 58.000 0.087 0.000 0.945 48 F CB 2.119 41.198 39.000 0.132 0.000 1.298 48 F HN 0.491 nan 8.300 nan 0.000 0.455 49 Q N 0.284 120.242 119.800 0.265 0.000 2.387 49 Q HA 0.825 5.167 4.340 0.002 0.000 0.273 49 Q C -1.962 174.141 176.000 0.172 0.000 1.089 49 Q CA -1.140 54.758 55.803 0.158 0.000 0.824 49 Q CB 2.553 31.356 28.738 0.110 0.000 1.367 49 Q HN 0.432 nan 8.270 nan 0.000 0.443 50 V N 2.249 122.234 119.914 0.119 0.000 2.364 50 V HA 0.180 4.302 4.120 0.002 0.000 0.272 50 V C 0.009 176.165 176.094 0.104 0.000 1.036 50 V CA -0.490 61.881 62.300 0.119 0.000 0.880 50 V CB 0.744 32.621 31.823 0.090 0.000 0.991 50 V HN 0.776 nan 8.190 nan 0.000 0.460 51 E N 2.669 122.955 120.200 0.142 0.000 2.404 51 E HA 0.185 4.536 4.350 0.002 0.000 0.261 51 E C -0.338 176.337 176.600 0.125 0.000 1.074 51 E CA -0.433 56.048 56.400 0.135 0.000 0.917 51 E CB 1.181 30.985 29.700 0.173 0.000 0.965 51 E HN 0.476 nan 8.360 nan 0.000 0.433 52 V N 4.504 124.473 119.914 0.093 0.000 2.617 52 V HA -0.020 4.101 4.120 0.002 0.000 0.304 52 V C -1.989 174.195 176.094 0.151 0.000 1.040 52 V CA -1.011 61.337 62.300 0.080 0.000 1.149 52 V CB -0.050 31.800 31.823 0.046 0.000 0.914 52 V HN 0.613 nan 8.190 nan 0.000 0.487 53 P HA 0.296 nan 4.420 nan 0.000 0.262 53 P C 0.232 177.653 177.300 0.203 0.000 1.182 53 P CA 0.629 63.849 63.100 0.201 0.000 0.761 53 P CB 0.524 32.254 31.700 0.049 0.000 0.795 54 G N 0.479 109.449 108.800 0.282 0.000 2.749 54 G HA2 0.365 4.326 3.960 0.002 0.000 0.300 54 G HA3 0.365 4.326 3.960 0.002 0.000 0.300 54 G C 0.581 175.465 174.900 -0.026 0.000 1.352 54 G CA -0.287 44.834 45.100 0.035 0.000 0.789 54 G HN 0.316 nan 8.290 nan 0.000 0.509 55 S N -0.400 115.258 115.700 -0.069 0.000 2.555 55 S HA -0.128 4.343 4.470 0.002 0.000 0.230 55 S C 1.846 176.378 174.600 -0.115 0.000 0.978 55 S CA 1.519 59.681 58.200 -0.064 0.000 0.934 55 S CB -0.081 63.087 63.200 -0.052 0.000 0.766 55 S HN 0.707 nan 8.310 nan 0.000 0.533 56 Q N 1.125 120.781 119.800 -0.241 0.000 2.378 56 Q HA 0.006 4.347 4.340 0.002 0.000 0.205 56 Q C -0.208 175.629 176.000 -0.273 0.000 0.954 56 Q CA 0.798 56.410 55.803 -0.317 0.000 0.901 56 Q CB -0.643 27.803 28.738 -0.487 0.000 0.981 56 Q HN 0.752 nan 8.270 nan 0.000 0.483 57 H N 1.125 120.145 119.070 -0.083 0.000 2.472 57 H HA 0.476 5.033 4.556 0.003 0.000 0.335 57 H C 0.277 175.590 175.328 -0.026 0.000 1.136 57 H CA -0.803 55.208 56.048 -0.061 0.000 1.264 57 H CB 1.396 31.128 29.762 -0.050 0.000 1.486 57 H HN 0.246 nan 8.280 nan 0.000 0.517 58 I N -1.257 119.394 120.570 0.135 0.000 2.918 58 I HA 0.265 4.436 4.170 0.002 0.000 0.316 58 I C 0.245 176.401 176.117 0.065 0.000 1.001 58 I CA -0.862 60.486 61.300 0.080 0.000 1.142 58 I CB 1.361 39.404 38.000 0.071 0.000 1.356 58 I HN 0.461 nan 8.210 nan 0.000 0.524 59 D N 1.442 121.869 120.400 0.045 0.000 2.149 59 D HA -0.167 4.475 4.640 0.002 0.000 0.198 59 D C 2.278 178.593 176.300 0.025 0.000 0.990 59 D CA 2.059 56.078 54.000 0.031 0.000 0.839 59 D CB -0.097 40.718 40.800 0.025 0.000 0.948 59 D HN 0.763 nan 8.370 nan 0.000 0.460 60 S N -0.154 115.566 115.700 0.033 0.000 2.474 60 S HA -0.129 4.342 4.470 0.002 0.000 0.235 60 S C 1.706 176.320 174.600 0.024 0.000 0.997 60 S CA 0.595 58.813 58.200 0.031 0.000 0.949 60 S CB -0.245 62.980 63.200 0.042 0.000 0.766 60 S HN 0.304 nan 8.310 nan 0.000 0.517 61 Q N 0.502 120.314 119.800 0.020 0.000 2.389 61 Q HA 0.119 4.460 4.340 0.002 0.000 0.204 61 Q C 1.731 177.687 176.000 -0.074 0.000 0.944 61 Q CA 0.376 56.169 55.803 -0.016 0.000 0.908 61 Q CB 0.026 28.753 28.738 -0.018 0.000 1.002 61 Q HN 0.409 nan 8.270 nan 0.000 0.493 62 K N 1.546 121.914 120.400 -0.054 0.000 2.032 62 K HA -0.190 4.131 4.320 0.002 0.000 0.209 62 K C 1.932 178.506 176.600 -0.043 0.000 1.048 62 K CA 1.595 57.845 56.287 -0.061 0.000 0.927 62 K CB -0.236 32.248 32.500 -0.027 0.000 0.712 62 K HN 0.353 nan 8.250 nan 0.000 0.441 63 K N 0.305 120.692 120.400 -0.021 0.000 2.155 63 K HA 0.088 4.409 4.320 0.002 0.000 0.203 63 K C 2.173 178.766 176.600 -0.012 0.000 1.052 63 K CA 1.139 57.419 56.287 -0.011 0.000 0.948 63 K CB -0.180 32.319 32.500 -0.002 0.000 0.728 63 K HN 0.000 nan 8.250 nan 0.000 0.448 64 A N 1.797 124.608 122.820 -0.015 0.000 1.968 64 A HA 0.028 4.349 4.320 0.002 0.000 0.217 64 A C 2.129 179.704 177.584 -0.015 0.000 1.169 64 A CA 0.753 52.785 52.037 -0.007 0.000 0.638 64 A CB -0.507 18.495 19.000 0.003 0.000 0.812 64 A HN 0.271 nan 8.150 nan 0.000 0.446 65 I N -0.163 120.379 120.570 -0.047 0.000 2.179 65 I HA -0.225 3.947 4.170 0.002 0.000 0.242 65 I C 2.383 178.492 176.117 -0.013 0.000 1.088 65 I CA 1.253 62.523 61.300 -0.051 0.000 1.357 65 I CB -0.258 37.661 38.000 -0.135 0.000 1.051 65 I HN 0.259 nan 8.210 nan 0.000 0.409 66 E N 0.485 120.677 120.200 -0.014 0.000 2.077 66 E HA -0.240 4.111 4.350 0.002 0.000 0.193 66 E C 2.149 178.757 176.600 0.015 0.000 0.989 66 E CA 0.996 57.399 56.400 0.005 0.000 0.800 66 E CB -0.431 29.270 29.700 0.002 0.000 0.746 66 E HN 0.439 nan 8.360 nan 0.000 0.452 67 R N 0.148 120.653 120.500 0.009 0.000 2.081 67 R HA -0.119 4.222 4.340 0.002 0.000 0.235 67 R C 2.301 178.614 176.300 0.021 0.000 1.131 67 R CA 1.532 57.640 56.100 0.012 0.000 0.960 67 R CB -0.168 30.136 30.300 0.008 0.000 0.856 67 R HN 0.069 nan 8.270 nan 0.000 0.436 68 M N 1.244 120.859 119.600 0.025 0.000 2.117 68 M HA -0.123 4.359 4.480 0.002 0.000 0.262 68 M C 1.617 177.956 176.300 0.065 0.000 1.065 68 M CA 1.839 57.162 55.300 0.039 0.000 1.114 68 M CB 0.001 32.626 32.600 0.041 0.000 1.361 68 M HN -0.002 nan 8.290 nan 0.000 0.408 69 K N -0.154 120.290 120.400 0.073 0.000 2.097 69 K HA -0.150 4.172 4.320 0.002 0.000 0.206 69 K C 1.577 178.235 176.600 0.097 0.000 1.049 69 K CA 1.442 57.801 56.287 0.120 0.000 0.933 69 K CB -0.365 32.202 32.500 0.112 0.000 0.717 69 K HN 0.389 nan 8.250 nan 0.000 0.442 70 D N 0.265 120.694 120.400 0.048 0.000 2.097 70 D HA -0.127 4.514 4.640 0.002 0.000 0.195 70 D C 1.873 178.172 176.300 -0.003 0.000 0.989 70 D CA 1.384 55.392 54.000 0.014 0.000 0.827 70 D CB -0.472 40.332 40.800 0.008 0.000 0.966 70 D HN 0.115 nan 8.370 nan 0.000 0.456 71 T N 1.270 115.834 114.554 0.015 0.000 2.746 71 T HA -0.059 4.293 4.350 0.002 0.000 0.267 71 T C 2.219 176.930 174.700 0.017 0.000 1.039 71 T CA 0.547 62.654 62.100 0.013 0.000 1.142 71 T CB -0.262 68.619 68.868 0.023 0.000 0.866 71 T HN 0.117 nan 8.240 nan 0.000 0.444 72 L N 0.493 121.748 121.223 0.054 0.000 2.046 72 L HA -0.076 4.265 4.340 0.002 0.000 0.208 72 L C 2.852 179.688 176.870 -0.057 0.000 1.077 72 L CA 1.379 56.275 54.840 0.094 0.000 0.747 72 L CB -0.526 41.676 42.059 0.238 0.000 0.896 72 L HN 0.181 nan 8.230 nan 0.000 0.432 73 R N 0.400 120.746 120.500 -0.257 0.000 2.066 73 R HA -0.196 4.146 4.340 0.002 0.000 0.232 73 R C 2.295 178.444 176.300 -0.253 0.000 1.131 73 R CA 1.651 57.371 56.100 -0.633 0.000 0.955 73 R CB -0.227 29.756 30.300 -0.529 0.000 0.851 73 R HN 0.189 nan 8.270 nan 0.000 0.432 74 I N 1.006 121.498 120.570 -0.130 0.000 2.439 74 I HA -0.042 4.130 4.170 0.002 0.000 0.251 74 I C 2.012 178.098 176.117 -0.051 0.000 1.139 74 I CA 1.178 62.432 61.300 -0.076 0.000 1.438 74 I CB -0.200 37.769 38.000 -0.051 0.000 1.085 74 I HN 0.285 nan 8.210 nan 0.000 0.427 75 A N -0.209 122.597 122.820 -0.023 0.000 1.877 75 A HA -0.300 4.021 4.320 0.002 0.000 0.216 75 A C 2.388 179.973 177.584 0.001 0.000 1.186 75 A CA 2.016 54.056 52.037 0.004 0.000 0.620 75 A CB -1.372 17.654 19.000 0.045 0.000 0.822 75 A HN 0.588 nan 8.150 nan 0.000 0.443 76 Y N 0.554 120.794 120.300 -0.100 0.000 2.128 76 Y HA -0.170 4.382 4.550 0.002 0.000 0.284 76 Y C 1.895 177.740 175.900 -0.093 0.000 1.154 76 Y CA 1.987 60.029 58.100 -0.097 0.000 1.149 76 Y CB -0.342 38.037 38.460 -0.135 0.000 0.976 76 Y HN 0.204 nan 8.280 nan 0.000 0.505 77 L N -0.367 120.732 121.223 -0.206 0.000 2.217 77 L HA -0.129 4.213 4.340 0.002 0.000 0.211 77 L C 2.177 178.912 176.870 -0.224 0.000 1.107 77 L CA 1.662 56.353 54.840 -0.248 0.000 0.783 77 L CB -0.715 41.291 42.059 -0.087 0.000 0.919 77 L HN 0.392 nan 8.230 nan 0.000 0.442 78 T N -4.610 109.848 114.554 -0.162 0.000 3.107 78 T HA 0.072 4.423 4.350 0.002 0.000 0.249 78 T C 0.639 175.269 174.700 -0.118 0.000 1.096 78 T CA -0.204 61.828 62.100 -0.114 0.000 1.012 78 T CB -0.030 68.797 68.868 -0.068 0.000 0.977 78 T HN 0.356 nan 8.240 nan 0.000 0.527 79 E N 0.440 120.536 120.200 -0.173 0.000 2.476 79 E HA -0.182 4.170 4.350 0.002 0.000 0.251 79 E C 0.242 176.816 176.600 -0.043 0.000 1.130 79 E CA 0.044 56.368 56.400 -0.127 0.000 0.736 79 E CB -2.097 27.533 29.700 -0.117 0.000 1.298 79 E HN 0.841 nan 8.360 nan 0.000 0.400 80 A N 1.399 124.204 122.820 -0.025 0.000 2.440 80 A HA 0.201 4.522 4.320 0.002 0.000 0.251 80 A C 0.468 178.081 177.584 0.048 0.000 1.089 80 A CA 0.018 52.061 52.037 0.009 0.000 0.779 80 A CB 0.545 19.551 19.000 0.009 0.000 1.022 80 A HN 0.217 nan 8.150 nan 0.000 0.492 81 K N 2.481 122.911 120.400 0.051 0.000 2.379 81 K HA 0.326 4.647 4.320 0.002 0.000 0.284 81 K C -0.767 175.886 176.600 0.088 0.000 1.044 81 K CA -0.234 56.100 56.287 0.080 0.000 0.974 81 K CB 0.320 32.852 32.500 0.054 0.000 0.962 81 K HN 0.443 nan 8.250 nan 0.000 0.474 82 V N 5.284 125.286 119.914 0.146 0.000 2.455 82 V HA -0.003 4.119 4.120 0.002 0.000 0.273 82 V C 1.427 177.542 176.094 0.035 0.000 1.045 82 V CA -0.032 62.340 62.300 0.120 0.000 0.976 82 V CB 1.040 33.013 31.823 0.250 0.000 0.993 82 V HN 0.950 nan 8.190 nan 0.000 0.475 83 E N 4.710 124.912 120.200 0.002 0.000 2.011 83 E HA 0.008 4.359 4.350 0.002 0.000 0.191 83 E C 0.374 176.936 176.600 -0.064 0.000 0.980 83 E CA 0.899 57.283 56.400 -0.026 0.000 0.814 83 E CB 0.371 30.060 29.700 -0.019 0.000 0.775 83 E HN 0.638 nan 8.360 nan 0.000 0.454 84 K N -0.017 120.340 120.400 -0.070 0.000 2.477 84 K HA 0.489 4.811 4.320 0.002 0.000 0.255 84 K C -1.206 175.317 176.600 -0.128 0.000 0.952 84 K CA -0.555 55.675 56.287 -0.095 0.000 0.826 84 K CB 2.268 34.727 32.500 -0.068 0.000 1.331 84 K HN 0.030 nan 8.250 nan 0.000 0.437 85 L N 1.294 122.408 121.223 -0.182 0.000 2.346 85 L HA 0.493 4.834 4.340 0.002 0.000 0.276 85 L C -0.671 176.076 176.870 -0.205 0.000 1.006 85 L CA -1.062 53.631 54.840 -0.246 0.000 0.817 85 L CB 1.893 43.664 42.059 -0.481 0.000 1.272 85 L HN 0.667 nan 8.230 nan 0.000 0.421 86 c N 4.905 123.373 118.600 -0.221 0.000 2.307 86 c HA 0.773 5.344 4.570 0.002 0.000 0.340 86 c C 0.078 173.959 174.090 -0.348 0.000 1.275 86 c CA -0.430 55.747 56.329 -0.253 0.000 1.811 86 c CB 0.018 42.364 42.510 -0.273 0.000 2.372 86 c HN 0.618 nan 8.230 nan 0.000 0.531 87 V N 4.588 124.309 119.914 -0.321 0.000 2.876 87 V HA 0.671 4.793 4.120 0.002 0.000 0.312 87 V C -0.732 175.175 176.094 -0.312 0.000 1.085 87 V CA -0.905 61.232 62.300 -0.271 0.000 0.945 87 V CB 1.586 33.373 31.823 -0.061 0.000 1.017 87 V HN 0.924 nan 8.190 nan 0.000 0.428 88 W N 2.707 123.972 121.300 -0.059 0.000 2.356 88 W HA 0.331 4.992 4.660 0.002 0.000 0.311 88 W C 1.017 177.414 176.519 -0.204 0.000 1.328 88 W CA -0.126 57.169 57.345 -0.083 0.000 1.251 88 W CB 0.692 30.127 29.460 -0.041 0.000 1.280 88 W HN 0.788 nan 8.180 nan 0.000 0.524 89 N N 2.277 120.932 118.700 -0.076 0.000 2.396 89 N HA -0.156 4.585 4.740 0.002 0.000 0.180 89 N C 1.137 176.546 175.510 -0.169 0.000 1.028 89 N CA 0.878 53.729 53.050 -0.332 0.000 0.893 89 N CB -0.011 38.415 38.487 -0.101 0.000 0.967 89 N HN 0.430 nan 8.380 nan 0.000 0.440 90 N N 0.083 118.783 118.700 0.000 0.000 2.276 90 N HA 0.002 4.743 4.740 0.002 0.000 0.212 90 N C -0.483 175.048 175.510 0.035 0.000 1.127 90 N CA 0.186 53.253 53.050 0.027 0.000 0.834 90 N CB 0.341 38.850 38.487 0.038 0.000 1.014 90 N HN -0.129 nan 8.380 nan 0.000 0.491 91 K N -0.187 120.251 120.400 0.064 0.000 2.435 91 K HA 0.462 4.783 4.320 0.002 0.000 0.251 91 K C -0.940 175.767 176.600 0.178 0.000 0.954 91 K CA -0.407 55.936 56.287 0.095 0.000 0.820 91 K CB 1.991 34.551 32.500 0.101 0.000 1.292 91 K HN -0.094 nan 8.250 nan 0.000 0.436 92 T N 2.866 117.499 114.554 0.130 0.000 2.841 92 T HA 0.419 4.771 4.350 0.002 0.000 0.285 92 T C -2.409 172.330 174.700 0.064 0.000 0.991 92 T CA -1.304 60.867 62.100 0.118 0.000 0.966 92 T CB 1.643 70.555 68.868 0.073 0.000 0.962 92 T HN 0.258 nan 8.240 nan 0.000 0.438 93 P HA 0.173 nan 4.420 nan 0.000 0.269 93 P C -0.206 177.205 177.300 0.185 0.000 1.217 93 P CA -0.388 62.728 63.100 0.026 0.000 0.783 93 P CB 0.299 31.985 31.700 -0.022 0.000 0.898 94 H N -0.326 118.758 119.070 0.023 0.000 3.064 94 H HA 0.261 4.818 4.556 0.002 0.000 0.329 94 H C 0.418 175.887 175.328 0.235 0.000 1.020 94 H CA -0.111 56.016 56.048 0.132 0.000 1.402 94 H CB -0.335 29.502 29.762 0.125 0.000 1.379 94 H HN 0.388 nan 8.280 nan 0.000 0.594 95 A N 4.847 127.885 122.820 0.363 0.000 2.274 95 A HA 0.379 4.700 4.320 0.002 0.000 0.309 95 A C 0.325 178.116 177.584 0.346 0.000 1.226 95 A CA -0.704 51.553 52.037 0.365 0.000 0.853 95 A CB 0.009 19.245 19.000 0.392 0.000 1.146 95 A HN 0.702 nan 8.150 nan 0.000 0.518 96 I N 2.491 123.209 120.570 0.247 0.000 2.533 96 I HA 0.143 4.315 4.170 0.002 0.000 0.284 96 I C 1.323 177.470 176.117 0.050 0.000 1.109 96 I CA 0.210 61.554 61.300 0.074 0.000 1.412 96 I CB 1.387 39.419 38.000 0.052 0.000 1.396 96 I HN 0.791 nan 8.210 nan 0.000 0.543 97 A N 5.413 128.055 122.820 -0.297 0.000 2.035 97 A HA 0.705 5.027 4.320 0.002 0.000 0.208 97 A C 0.806 178.218 177.584 -0.286 0.000 1.206 97 A CA 0.704 52.429 52.037 -0.521 0.000 0.773 97 A CB 0.294 18.476 19.000 -1.364 0.000 0.878 97 A HN 0.758 nan 8.150 nan 0.000 0.469 98 A N -0.991 121.680 122.820 -0.248 0.000 2.604 98 A HA 0.678 4.999 4.320 0.002 0.000 0.295 98 A C -1.305 176.202 177.584 -0.129 0.000 1.067 98 A CA -0.258 51.685 52.037 -0.157 0.000 0.683 98 A CB 0.713 19.616 19.000 -0.161 0.000 1.281 98 A HN 0.657 nan 8.150 nan 0.000 0.407 99 I N 1.014 121.536 120.570 -0.080 0.000 2.730 99 I HA 0.713 4.884 4.170 0.002 0.000 0.298 99 I C -0.326 175.766 176.117 -0.042 0.000 1.089 99 I CA -0.381 60.882 61.300 -0.062 0.000 1.041 99 I CB 2.300 40.285 38.000 -0.024 0.000 1.235 99 I HN 0.893 nan 8.210 nan 0.000 0.423 100 S N 7.127 122.803 115.700 -0.039 0.000 2.513 100 S HA 0.721 5.193 4.470 0.002 0.000 0.299 100 S C -0.864 173.731 174.600 -0.009 0.000 1.087 100 S CA -0.880 57.306 58.200 -0.024 0.000 1.012 100 S CB 1.883 65.065 63.200 -0.030 0.000 1.044 100 S HN 0.621 nan 8.310 nan 0.000 0.485 101 M N 2.387 121.987 119.600 0.000 0.000 2.321 101 M HA 0.746 5.228 4.480 0.002 0.000 0.315 101 M C -0.685 175.618 176.300 0.006 0.000 1.052 101 M CA -0.490 54.817 55.300 0.012 0.000 0.936 101 M CB 2.217 34.828 32.600 0.018 0.000 1.639 101 M HN 1.020 nan 8.290 nan 0.000 0.433 102 A N 2.932 125.757 122.820 0.008 0.000 2.566 102 A HA 0.568 4.889 4.320 0.002 0.000 0.297 102 A C -0.608 176.981 177.584 0.008 0.000 1.059 102 A CA -1.093 50.947 52.037 0.004 0.000 0.691 102 A CB 1.162 20.161 19.000 -0.001 0.000 1.282 102 A HN 0.943 nan 8.150 nan 0.000 0.401 103 N N 0.000 118.704 118.700 0.006 0.000 1.763 103 N HA 0.000 4.741 4.740 0.002 0.000 0.220 103 N CA 0.000 53.054 53.050 0.006 0.000 0.885 103 N CB 0.000 38.489 38.487 0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667