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 2h4c_1_G DATA FIRST_RESID 1 DATA SEQUENCE NFFQFAEMIV KMTGXKEAVH SYAIYGcYcG WGGQGKPQDA TDRccFVHDc DATA SEQUENCE cYGTVNXDcX NXXXXXXPKM ATYSYSFENG DIVcGDXNNL cLKTVcEcDR DATA SEQUENCE AAAIcLGQNV NTYDKNYENY AIXSHcTEES EQc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.719 175.510 0.348 0.000 1.280 1 N CA 0.000 53.111 53.050 0.101 0.000 0.885 1 N CB 0.000 38.511 38.487 0.040 0.000 1.341 2 F N -0.937 119.085 119.950 0.120 0.000 2.546 2 F HA 0.087 4.613 4.527 -0.001 0.000 0.298 2 F C 0.894 176.764 175.800 0.116 0.000 1.120 2 F CA 0.244 58.337 58.000 0.155 0.000 1.456 2 F CB -0.123 38.902 39.000 0.043 0.000 1.088 2 F HN 0.230 nan 8.300 nan 0.000 0.572 3 F N 0.803 120.914 119.950 0.269 0.000 2.163 3 F HA -0.166 4.360 4.527 -0.001 0.000 0.297 3 F C 2.395 178.262 175.800 0.111 0.000 1.094 3 F CA 1.268 59.355 58.000 0.144 0.000 1.290 3 F CB -0.854 38.191 39.000 0.075 0.000 1.017 3 F HN -0.057 nan 8.300 nan 0.000 0.483 4 Q N -1.166 118.802 119.800 0.280 0.000 2.049 4 Q HA -0.179 4.160 4.340 -0.001 0.000 0.198 4 Q C 2.169 178.300 176.000 0.219 0.000 0.971 4 Q CA 1.325 57.199 55.803 0.118 0.000 0.833 4 Q CB -0.592 27.997 28.738 -0.250 0.000 0.896 4 Q HN 0.311 nan 8.270 nan 0.000 0.434 5 F N 1.886 121.949 119.950 0.190 0.000 2.115 5 F HA -0.278 4.248 4.527 -0.001 0.000 0.300 5 F C 2.135 177.955 175.800 0.034 0.000 1.092 5 F CA 1.437 59.528 58.000 0.151 0.000 1.245 5 F CB -0.707 38.423 39.000 0.218 0.000 0.995 5 F HN 0.028 nan 8.300 nan 0.000 0.481 6 A N -0.264 122.575 122.820 0.031 0.000 1.933 6 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 6 A C 2.174 179.716 177.584 -0.069 0.000 1.175 6 A CA 1.689 53.666 52.037 -0.099 0.000 0.628 6 A CB -0.790 18.222 19.000 0.021 0.000 0.814 6 A HN 0.550 nan 8.150 nan 0.000 0.444 7 E N -0.969 119.235 120.200 0.007 0.000 2.274 7 E HA -0.111 4.238 4.350 -0.001 0.000 0.194 7 E C 1.798 178.340 176.600 -0.097 0.000 0.996 7 E CA 0.754 57.148 56.400 -0.009 0.000 0.840 7 E CB -0.128 29.625 29.700 0.088 0.000 0.772 7 E HN 0.535 nan 8.360 nan 0.000 0.491 8 M N 0.103 119.635 119.600 -0.114 0.000 2.115 8 M HA -0.037 4.442 4.480 -0.001 0.000 0.261 8 M C 2.385 178.589 176.300 -0.161 0.000 1.079 8 M CA 1.126 56.343 55.300 -0.138 0.000 1.143 8 M CB -0.941 31.659 32.600 0.000 0.000 1.332 8 M HN 0.088 nan 8.290 nan 0.000 0.421 9 I N 0.049 120.480 120.570 -0.231 0.000 2.076 9 I HA -0.282 3.888 4.170 -0.001 0.000 0.237 9 I C 2.508 178.529 176.117 -0.160 0.000 1.059 9 I CA 1.225 62.376 61.300 -0.248 0.000 1.317 9 I CB -0.764 37.001 38.000 -0.392 0.000 1.037 9 I HN 0.014 nan 8.210 nan 0.000 0.398 10 V N 1.903 121.726 119.914 -0.152 0.000 2.370 10 V HA -0.327 3.792 4.120 -0.001 0.000 0.252 10 V C 2.499 178.516 176.094 -0.129 0.000 1.068 10 V CA 2.539 64.769 62.300 -0.116 0.000 1.061 10 V CB -0.981 30.789 31.823 -0.090 0.000 0.656 10 V HN 0.585 nan 8.190 nan 0.000 0.455 11 K N -1.190 119.089 120.400 -0.202 0.000 2.228 11 K HA -0.058 4.261 4.320 -0.001 0.000 0.202 11 K C 1.932 178.413 176.600 -0.199 0.000 1.051 11 K CA 1.010 57.102 56.287 -0.324 0.000 0.960 11 K CB -0.183 31.863 32.500 -0.757 0.000 0.743 11 K HN 0.254 nan 8.250 nan 0.000 0.458 12 M N 2.076 121.598 119.600 -0.130 0.000 2.294 12 M HA -0.081 4.398 4.480 -0.001 0.000 0.257 12 M C 2.604 178.898 176.300 -0.010 0.000 1.151 12 M CA 2.288 57.572 55.300 -0.025 0.000 1.088 12 M CB -1.537 31.042 32.600 -0.034 0.000 1.168 12 M HN 0.419 nan 8.290 nan 0.000 0.463 13 T N -1.099 113.435 114.554 -0.033 0.000 2.802 13 T HA 0.066 4.416 4.350 -0.001 0.000 0.269 13 T C 1.092 175.771 174.700 -0.035 0.000 1.062 13 T CA 1.249 63.328 62.100 -0.036 0.000 1.133 13 T CB -1.067 67.763 68.868 -0.062 0.000 0.852 13 T HN 0.848 nan 8.240 nan 0.000 0.485 17 E N 1.665 121.778 120.200 -0.145 0.000 3.131 17 E HA -0.108 4.242 4.350 -0.001 0.000 0.258 17 E C 0.558 177.038 176.600 -0.199 0.000 0.901 17 E CA 1.095 57.407 56.400 -0.146 0.000 0.964 17 E CB 0.823 30.443 29.700 -0.135 0.000 0.903 17 E HN 0.614 nan 8.360 nan 0.000 0.537 18 A N 4.116 126.862 122.820 -0.123 0.000 1.861 18 A HA -0.003 4.316 4.320 -0.001 0.000 0.212 18 A C 0.683 178.226 177.584 -0.069 0.000 1.199 18 A CA 0.836 52.835 52.037 -0.064 0.000 0.613 18 A CB -0.521 18.377 19.000 -0.169 0.000 0.846 18 A HN 0.507 nan 8.150 nan 0.000 0.446 19 V N -3.276 116.597 119.914 -0.068 0.000 3.139 19 V HA 0.110 4.229 4.120 -0.001 0.000 0.307 19 V C 1.409 177.509 176.094 0.011 0.000 1.095 19 V CA 0.786 63.076 62.300 -0.017 0.000 1.160 19 V CB 0.000 31.839 31.823 0.025 0.000 1.003 19 V HN 0.757 nan 8.190 nan 0.000 0.489 20 H N 0.666 119.703 119.070 -0.056 0.000 4.793 20 H HA -0.335 4.221 4.556 -0.001 0.000 0.067 20 H C 2.090 177.339 175.328 -0.131 0.000 0.575 20 H CA 2.647 58.660 56.048 -0.057 0.000 1.074 20 H CB -1.358 28.367 29.762 -0.063 0.000 0.820 20 H HN 0.925 nan 8.280 nan 0.000 0.816 21 S N -0.145 115.485 115.700 -0.117 0.000 2.441 21 S HA -0.185 4.285 4.470 -0.001 0.000 0.242 21 S C 0.880 175.043 174.600 -0.729 0.000 1.018 21 S CA 2.056 59.955 58.200 -0.501 0.000 0.988 21 S CB -0.323 62.296 63.200 -0.968 0.000 0.778 21 S HN 0.545 nan 8.310 nan 0.000 0.498 22 Y N -0.982 119.304 120.300 -0.023 0.000 2.717 22 Y HA 0.568 5.118 4.550 -0.001 0.000 0.250 22 Y C 1.567 177.476 175.900 0.014 0.000 1.149 22 Y CA -0.658 57.434 58.100 -0.014 0.000 1.211 22 Y CB -0.686 37.696 38.460 -0.129 0.000 1.289 22 Y HN 0.180 nan 8.280 nan 0.000 0.552 23 A N 0.614 123.476 122.820 0.071 0.000 2.024 23 A HA 0.021 4.340 4.320 -0.001 0.000 0.220 23 A C 0.810 178.543 177.584 0.248 0.000 1.164 23 A CA 1.606 53.705 52.037 0.104 0.000 0.643 23 A CB -0.112 18.867 19.000 -0.036 0.000 0.806 23 A HN 0.441 nan 8.150 nan 0.000 0.451 24 I N -2.866 117.832 120.570 0.214 0.000 2.763 24 I HA 0.399 4.568 4.170 -0.001 0.000 0.279 24 I C -2.094 174.193 176.117 0.284 0.000 1.495 24 I CA -0.709 60.749 61.300 0.263 0.000 1.125 24 I CB 1.269 39.388 38.000 0.199 0.000 1.467 24 I HN 0.162 nan 8.210 nan 0.000 0.423 25 Y N 7.217 127.608 120.300 0.151 0.000 2.521 25 Y HA 0.679 5.228 4.550 -0.001 0.000 0.332 25 Y C 0.145 176.088 175.900 0.071 0.000 1.121 25 Y CA 0.621 58.794 58.100 0.122 0.000 1.037 25 Y CB 1.764 40.365 38.460 0.235 0.000 1.330 25 Y HN 1.023 nan 8.280 nan 0.000 0.452 26 G N 1.891 110.439 108.800 -0.419 0.000 2.552 26 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.265 26 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.265 26 G C 0.344 175.155 174.900 -0.149 0.000 1.234 26 G CA 0.034 44.940 45.100 -0.323 0.000 0.944 26 G HN 1.210 nan 8.290 nan 0.000 0.568 27 c N -1.024 117.460 118.600 -0.192 0.000 3.183 27 c HA 0.550 5.119 4.570 -0.001 0.000 0.285 27 c C 1.522 175.335 174.090 -0.462 0.000 1.313 27 c CA 0.801 56.932 56.329 -0.330 0.000 1.711 27 c CB -0.983 41.216 42.510 -0.519 0.000 2.135 27 c HN 0.510 nan 8.230 nan 0.000 0.651 28 Y N -1.663 118.666 120.300 0.048 0.000 2.572 28 Y HA 0.165 4.714 4.550 -0.001 0.000 0.274 28 Y C 2.349 178.316 175.900 0.112 0.000 1.135 28 Y CA -0.376 57.774 58.100 0.083 0.000 1.230 28 Y CB -0.917 37.597 38.460 0.089 0.000 1.293 28 Y HN 0.194 nan 8.280 nan 0.000 0.501 29 c N 0.583 119.351 118.600 0.279 0.000 7.995 29 c HA -0.081 4.488 4.570 -0.001 0.000 0.278 29 c C 2.852 177.045 174.090 0.171 0.000 1.157 29 c CA 1.658 58.112 56.329 0.207 0.000 2.025 29 c CB -1.156 41.512 42.510 0.264 0.000 1.684 29 c HN 0.706 nan 8.230 nan 0.000 0.262 30 G N -0.553 108.380 108.800 0.223 0.000 2.950 30 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.190 30 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.190 30 G C -0.363 174.668 174.900 0.218 0.000 1.458 30 G CA 0.788 46.032 45.100 0.240 0.000 0.800 30 G HN 0.718 nan 8.290 nan 0.000 0.685 31 W N 1.552 122.897 121.300 0.077 0.000 2.175 31 W HA 0.655 5.315 4.660 -0.001 0.000 0.350 31 W C 0.587 177.145 176.519 0.065 0.000 0.877 31 W CA -0.392 56.998 57.345 0.075 0.000 1.544 31 W CB 0.553 30.047 29.460 0.058 0.000 1.585 31 W HN 0.554 nan 8.180 nan 0.000 0.347 32 G N -0.220 108.716 108.800 0.228 0.000 3.356 32 G HA2 0.594 4.553 3.960 -0.001 0.000 0.178 32 G HA3 0.594 4.553 3.960 -0.001 0.000 0.178 32 G C 0.671 175.645 174.900 0.124 0.000 1.130 32 G CA -0.026 45.151 45.100 0.128 0.000 0.800 32 G HN 0.706 nan 8.290 nan 0.000 0.669 33 G N -1.522 107.334 108.800 0.094 0.000 2.480 33 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.193 33 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.193 33 G C 0.491 175.489 174.900 0.162 0.000 1.004 33 G CA 1.013 46.274 45.100 0.268 0.000 0.696 33 G HN 1.034 nan 8.290 nan 0.000 0.478 34 Q N -0.503 119.184 119.800 -0.188 0.000 3.106 34 Q HA 0.699 5.038 4.340 -0.001 0.000 0.247 34 Q C 1.067 176.826 176.000 -0.402 0.000 1.033 34 Q CA -0.118 55.586 55.803 -0.165 0.000 0.888 34 Q CB 1.100 29.797 28.738 -0.069 0.000 1.586 34 Q HN 1.797 nan 8.270 nan 0.000 0.482 35 G N 0.613 109.288 108.800 -0.208 0.000 2.641 35 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.254 35 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.254 35 G C -1.175 173.605 174.900 -0.200 0.000 1.315 35 G CA 0.102 45.081 45.100 -0.203 0.000 0.907 35 G HN 0.611 nan 8.290 nan 0.000 0.572 36 K N 1.756 122.055 120.400 -0.169 0.000 2.413 36 K HA 0.483 4.802 4.320 -0.001 0.000 0.257 36 K C -2.425 174.099 176.600 -0.128 0.000 0.946 36 K CA -1.686 54.535 56.287 -0.110 0.000 0.823 36 K CB 2.632 35.093 32.500 -0.066 0.000 1.109 36 K HN 0.458 nan 8.250 nan 0.000 0.427 37 P HA -0.163 nan 4.420 nan 0.000 0.260 37 P C -0.048 177.186 177.300 -0.111 0.000 1.172 37 P CA 0.345 63.425 63.100 -0.033 0.000 0.760 37 P CB 0.801 32.554 31.700 0.088 0.000 0.773 38 Q N 2.666 122.314 119.800 -0.254 0.000 1.921 38 Q HA -0.119 4.220 4.340 -0.001 0.000 0.208 38 Q C 0.868 176.763 176.000 -0.175 0.000 0.994 38 Q CA 1.787 57.366 55.803 -0.374 0.000 0.857 38 Q CB -0.689 27.407 28.738 -1.069 0.000 0.925 38 Q HN 0.691 nan 8.270 nan 0.000 0.421 39 D N -1.825 118.511 120.400 -0.107 0.000 2.627 39 D HA 0.406 5.045 4.640 -0.001 0.000 0.259 39 D C 0.149 176.507 176.300 0.096 0.000 1.164 39 D CA -0.114 53.927 54.000 0.069 0.000 1.087 39 D CB 0.025 40.948 40.800 0.206 0.000 1.217 39 D HN 0.077 nan 8.370 nan 0.000 0.630 40 A N -1.190 121.698 122.820 0.113 0.000 2.235 40 A HA 0.106 4.425 4.320 -0.001 0.000 0.208 40 A C 1.326 178.978 177.584 0.113 0.000 1.172 40 A CA 0.809 52.907 52.037 0.102 0.000 0.786 40 A CB -0.872 18.178 19.000 0.085 0.000 0.804 40 A HN 0.548 nan 8.150 nan 0.000 0.479 41 T N -1.347 113.302 114.554 0.159 0.000 3.023 41 T HA -0.006 4.343 4.350 -0.001 0.000 0.249 41 T C 1.379 176.171 174.700 0.153 0.000 1.050 41 T CA 0.858 63.049 62.100 0.152 0.000 1.088 41 T CB -0.064 68.946 68.868 0.237 0.000 0.946 41 T HN 0.441 nan 8.240 nan 0.000 0.480 42 D N 1.147 121.685 120.400 0.231 0.000 2.347 42 D HA 0.065 4.705 4.640 -0.001 0.000 0.213 42 D C 2.093 178.517 176.300 0.206 0.000 0.985 42 D CA 0.405 54.554 54.000 0.248 0.000 0.879 42 D CB 0.036 40.947 40.800 0.184 0.000 0.919 42 D HN 0.164 nan 8.370 nan 0.000 0.526 43 R N -0.912 119.685 120.500 0.161 0.000 2.200 43 R HA 0.058 4.397 4.340 -0.001 0.000 0.208 43 R C 1.996 178.369 176.300 0.122 0.000 1.033 43 R CA 0.501 56.703 56.100 0.170 0.000 1.000 43 R CB -0.069 30.313 30.300 0.137 0.000 0.906 43 R HN 0.256 nan 8.270 nan 0.000 0.462 44 c N -0.623 118.014 118.600 0.062 0.000 2.432 44 c HA -0.070 4.499 4.570 -0.001 0.000 0.282 44 c C 2.507 176.607 174.090 0.017 0.000 1.388 44 c CA 0.109 56.446 56.329 0.013 0.000 1.777 44 c CB -0.796 41.675 42.510 -0.064 0.000 1.882 44 c HN 0.605 nan 8.230 nan 0.000 0.520 45 c N -0.831 117.794 118.600 0.041 0.000 2.485 45 c HA 0.054 4.624 4.570 -0.001 0.000 0.277 45 c C 2.326 176.493 174.090 0.129 0.000 1.376 45 c CA 0.197 56.557 56.329 0.052 0.000 1.759 45 c CB -1.341 41.223 42.510 0.091 0.000 1.970 45 c HN 0.641 nan 8.230 nan 0.000 0.509 46 F N 1.589 121.495 119.950 -0.073 0.000 2.219 46 F HA 0.039 4.566 4.527 -0.001 0.000 0.294 46 F C 2.114 177.812 175.800 -0.170 0.000 1.086 46 F CA 1.217 59.063 58.000 -0.257 0.000 1.330 46 F CB -0.541 38.236 39.000 -0.372 0.000 1.047 46 F HN 0.002 nan 8.300 nan 0.000 0.495 47 V N 0.261 120.101 119.914 -0.123 0.000 2.759 47 V HA -0.260 3.859 4.120 -0.001 0.000 0.256 47 V C 2.499 178.493 176.094 -0.167 0.000 1.080 47 V CA 2.067 64.243 62.300 -0.206 0.000 1.101 47 V CB -1.086 30.693 31.823 -0.073 0.000 0.698 47 V HN 0.508 nan 8.190 nan 0.000 0.477 48 H N -0.098 118.847 119.070 -0.208 0.000 2.465 48 H HA -0.052 4.504 4.556 -0.001 0.000 0.289 48 H C 1.840 176.962 175.328 -0.343 0.000 1.022 48 H CA 1.283 57.178 56.048 -0.257 0.000 1.340 48 H CB 0.237 29.841 29.762 -0.263 0.000 1.437 48 H HN 0.381 nan 8.280 nan 0.000 0.539 49 D N 0.469 120.781 120.400 -0.146 0.000 2.084 49 D HA -0.129 4.510 4.640 -0.001 0.000 0.196 49 D C 2.419 178.595 176.300 -0.208 0.000 0.985 49 D CA 1.252 55.153 54.000 -0.166 0.000 0.826 49 D CB -0.609 40.176 40.800 -0.025 0.000 0.978 49 D HN 0.336 nan 8.370 nan 0.000 0.456 50 c N 0.735 119.147 118.600 -0.313 0.000 2.411 50 c HA -0.151 4.419 4.570 -0.001 0.000 0.279 50 c C 3.040 177.009 174.090 -0.202 0.000 1.288 50 c CA 0.034 56.185 56.329 -0.296 0.000 1.764 50 c CB -1.086 41.138 42.510 -0.477 0.000 1.974 50 c HN 0.502 nan 8.230 nan 0.000 0.498 51 c N -0.202 118.265 118.600 -0.221 0.000 2.436 51 c HA -0.147 4.422 4.570 -0.001 0.000 0.277 51 c C 2.479 176.534 174.090 -0.058 0.000 1.241 51 c CA 0.959 57.191 56.329 -0.162 0.000 1.721 51 c CB -1.506 40.872 42.510 -0.219 0.000 2.043 51 c HN 0.661 nan 8.230 nan 0.000 0.472 52 Y N 1.252 121.362 120.300 -0.317 0.000 2.651 52 Y HA 0.066 4.616 4.550 -0.001 0.000 0.296 52 Y C 2.392 178.194 175.900 -0.163 0.000 1.150 52 Y CA 1.108 59.060 58.100 -0.246 0.000 1.348 52 Y CB -1.099 37.226 38.460 -0.225 0.000 0.983 52 Y HN 0.507 nan 8.280 nan 0.000 0.555 53 G N -1.546 107.251 108.800 -0.005 0.000 2.545 53 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.212 53 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.212 53 G C 1.494 176.361 174.900 -0.055 0.000 1.144 53 G CA 0.872 45.951 45.100 -0.034 0.000 0.813 53 G HN 0.416 nan 8.290 nan 0.000 0.531 54 T N -1.185 113.327 114.554 -0.070 0.000 3.144 54 T HA 0.273 4.622 4.350 -0.001 0.000 0.249 54 T C 0.522 175.176 174.700 -0.077 0.000 1.089 54 T CA -0.113 61.944 62.100 -0.071 0.000 0.989 54 T CB 0.584 69.406 68.868 -0.077 0.000 0.992 54 T HN -0.092 nan 8.240 nan 0.000 0.540 55 V N 3.411 123.270 119.914 -0.091 0.000 2.370 55 V HA 0.271 4.391 4.120 -0.001 0.000 0.279 55 V C 0.068 176.099 176.094 -0.105 0.000 1.280 55 V CA -1.123 61.110 62.300 -0.112 0.000 1.392 55 V CB -0.848 30.874 31.823 -0.169 0.000 1.464 55 V HN 0.479 nan 8.190 nan 0.000 0.525 69 K N 0.608 120.698 120.400 -0.517 0.000 2.518 69 K HA 0.548 4.867 4.320 -0.001 0.000 0.244 69 K C 0.205 176.603 176.600 -0.337 0.000 1.232 69 K CA 0.214 56.148 56.287 -0.587 0.000 1.189 69 K CB -0.125 31.853 32.500 -0.869 0.000 1.737 69 K HN 0.085 nan 8.250 nan 0.000 0.333 70 M N -0.031 119.438 119.600 -0.218 0.000 1.498 70 M HA 0.174 4.654 4.480 -0.001 0.000 0.195 70 M C -0.865 175.397 176.300 -0.064 0.000 0.960 70 M CA 0.100 55.326 55.300 -0.123 0.000 0.809 70 M CB 0.417 32.946 32.600 -0.118 0.000 1.719 70 M HN 0.209 nan 8.290 nan 0.000 0.655 71 A N 1.204 123.985 122.820 -0.065 0.000 2.440 71 A HA 0.547 4.866 4.320 -0.001 0.000 0.251 71 A C -0.179 177.415 177.584 0.017 0.000 1.089 71 A CA 0.325 52.355 52.037 -0.012 0.000 0.779 71 A CB -0.248 18.749 19.000 -0.005 0.000 1.022 71 A HN 0.402 nan 8.150 nan 0.000 0.492 72 T N 3.528 118.092 114.554 0.015 0.000 2.832 72 T HA 0.470 4.819 4.350 -0.001 0.000 0.313 72 T C -0.251 174.461 174.700 0.020 0.000 1.035 72 T CA -0.090 61.993 62.100 -0.028 0.000 0.950 72 T CB -0.472 68.390 68.868 -0.009 0.000 0.984 72 T HN 0.544 nan 8.240 nan 0.000 0.486 73 Y N 0.913 121.265 120.300 0.086 0.000 2.418 73 Y HA 0.808 5.357 4.550 -0.001 0.000 0.327 73 Y C 0.366 176.364 175.900 0.163 0.000 1.309 73 Y CA -1.741 56.416 58.100 0.096 0.000 1.423 73 Y CB 0.505 39.011 38.460 0.076 0.000 1.423 73 Y HN 0.431 nan 8.280 nan 0.000 0.532 74 S N 0.479 116.475 115.700 0.493 0.000 2.503 74 S HA 0.737 5.206 4.470 -0.001 0.000 0.301 74 S C -1.242 173.666 174.600 0.514 0.000 1.087 74 S CA -0.268 58.158 58.200 0.376 0.000 1.042 74 S CB 0.416 63.722 63.200 0.176 0.000 1.043 74 S HN 0.881 nan 8.310 nan 0.000 0.489 75 Y N 0.794 121.226 120.300 0.221 0.000 2.942 75 Y HA 0.827 5.376 4.550 -0.001 0.000 0.254 75 Y C -0.684 175.307 175.900 0.151 0.000 2.044 75 Y CA -0.274 57.942 58.100 0.194 0.000 1.022 75 Y CB 0.216 38.835 38.460 0.265 0.000 2.648 75 Y HN 0.982 nan 8.280 nan 0.000 0.369 76 S N -0.641 115.019 115.700 -0.067 0.000 2.718 76 S HA 0.345 4.815 4.470 -0.001 0.000 0.271 76 S C -1.986 172.809 174.600 0.324 0.000 0.999 76 S CA -0.761 57.384 58.200 -0.092 0.000 0.899 76 S CB 0.472 63.664 63.200 -0.014 0.000 1.148 76 S HN 1.138 nan 8.310 nan 0.000 0.463 77 F N 1.284 121.270 119.950 0.059 0.000 2.523 77 F HA 0.391 4.918 4.527 -0.001 0.000 0.322 77 F C 0.297 176.131 175.800 0.056 0.000 1.361 77 F CA -0.546 57.518 58.000 0.107 0.000 1.151 77 F CB 0.350 39.422 39.000 0.120 0.000 1.391 77 F HN 0.726 nan 8.300 nan 0.000 0.566 78 E N 2.671 122.878 120.200 0.010 0.000 2.311 78 E HA -0.164 4.185 4.350 -0.001 0.000 0.247 78 E C 0.265 176.729 176.600 -0.228 0.000 1.215 78 E CA 0.243 56.596 56.400 -0.079 0.000 0.957 78 E CB -0.085 29.597 29.700 -0.030 0.000 1.020 78 E HN 0.608 nan 8.360 nan 0.000 0.461 79 N N 3.225 121.775 118.700 -0.249 0.000 2.667 79 N HA -0.240 4.500 4.740 -0.001 0.000 0.263 79 N C 0.191 175.401 175.510 -0.499 0.000 1.038 79 N CA 1.176 54.056 53.050 -0.284 0.000 0.749 79 N CB -1.104 37.289 38.487 -0.156 0.000 0.892 79 N HN 0.811 nan 8.380 nan 0.000 0.546 80 G N 0.275 108.411 108.800 -1.107 0.000 2.289 80 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.280 80 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.280 80 G C -0.670 173.613 174.900 -1.029 0.000 1.089 80 G CA 0.216 44.425 45.100 -1.485 0.000 0.939 80 G HN 0.910 nan 8.290 nan 0.000 0.499 81 D N -0.726 119.038 120.400 -1.060 0.000 2.886 81 D HA 0.363 5.002 4.640 -0.001 0.000 0.216 81 D C 0.252 176.737 176.300 0.309 0.000 1.256 81 D CA -0.618 53.333 54.000 -0.082 0.000 0.844 81 D CB 1.170 41.917 40.800 -0.087 0.000 1.669 81 D HN 0.201 nan 8.370 nan 0.000 0.513 82 I N 1.987 122.803 120.570 0.410 0.000 2.496 82 I HA 0.260 4.429 4.170 -0.001 0.000 0.285 82 I C 0.080 176.354 176.117 0.261 0.000 1.080 82 I CA -0.530 61.008 61.300 0.398 0.000 1.404 82 I CB 1.202 39.365 38.000 0.273 0.000 1.403 82 I HN 0.093 nan 8.210 nan 0.000 0.539 83 V N 6.018 126.105 119.914 0.289 0.000 2.454 83 V HA 0.090 4.210 4.120 -0.001 0.000 0.267 83 V C -0.130 176.090 176.094 0.211 0.000 0.993 83 V CA -0.631 61.782 62.300 0.189 0.000 0.836 83 V CB 0.960 32.861 31.823 0.131 0.000 1.055 83 V HN 0.866 nan 8.190 nan 0.000 0.452 84 c N 3.993 122.703 118.600 0.184 0.000 2.758 84 c HA 0.159 4.729 4.570 -0.001 0.000 0.384 84 c C 1.749 175.915 174.090 0.127 0.000 1.197 84 c CA 0.108 56.541 56.329 0.174 0.000 1.337 84 c CB -1.420 41.123 42.510 0.054 0.000 1.996 84 c HN 0.971 nan 8.230 nan 0.000 0.579 85 G N 2.791 111.676 108.800 0.141 0.000 3.263 85 G HA2 0.110 4.069 3.960 -0.001 0.000 0.246 85 G HA3 0.110 4.069 3.960 -0.001 0.000 0.246 85 G C 0.111 175.062 174.900 0.085 0.000 0.982 85 G CA 0.096 45.249 45.100 0.089 0.000 1.897 85 G HN 0.656 nan 8.290 nan 0.000 0.624 89 N N 1.596 120.304 118.700 0.013 0.000 2.479 89 N HA 0.085 4.825 4.740 -0.001 0.000 0.257 89 N C 1.334 176.839 175.510 -0.008 0.000 1.232 89 N CA -0.035 53.018 53.050 0.005 0.000 0.920 89 N CB 0.694 39.189 38.487 0.012 0.000 1.105 89 N HN 0.249 nan 8.380 nan 0.000 0.444 90 L N 2.290 123.503 121.223 -0.016 0.000 2.044 90 L HA -0.073 4.266 4.340 -0.001 0.000 0.205 90 L C 2.130 178.976 176.870 -0.041 0.000 1.075 90 L CA 1.044 55.867 54.840 -0.027 0.000 0.747 90 L CB -0.325 41.718 42.059 -0.027 0.000 0.903 90 L HN 0.772 nan 8.230 nan 0.000 0.435 91 c N -0.172 118.403 118.600 -0.041 0.000 2.489 91 c HA -0.085 4.485 4.570 -0.001 0.000 0.279 91 c C 2.665 176.716 174.090 -0.064 0.000 1.266 91 c CA 0.438 56.731 56.329 -0.060 0.000 1.707 91 c CB -0.855 41.620 42.510 -0.058 0.000 2.059 91 c HN 0.526 nan 8.230 nan 0.000 0.481 92 L N 1.102 122.309 121.223 -0.028 0.000 1.944 92 L HA -0.227 4.112 4.340 -0.001 0.000 0.218 92 L C 2.737 179.581 176.870 -0.044 0.000 1.075 92 L CA 2.391 57.237 54.840 0.010 0.000 0.767 92 L CB -0.935 41.163 42.059 0.066 0.000 0.890 92 L HN 0.414 nan 8.230 nan 0.000 0.434 93 K N -0.358 120.019 120.400 -0.037 0.000 2.032 93 K HA -0.259 4.060 4.320 -0.001 0.000 0.218 93 K C 1.896 178.409 176.600 -0.146 0.000 1.054 93 K CA 2.609 58.850 56.287 -0.077 0.000 0.941 93 K CB -0.307 32.171 32.500 -0.037 0.000 0.720 93 K HN 0.337 nan 8.250 nan 0.000 0.449 94 T N 0.599 115.084 114.554 -0.115 0.000 2.803 94 T HA -0.115 4.234 4.350 -0.001 0.000 0.269 94 T C 1.862 176.456 174.700 -0.177 0.000 1.052 94 T CA 1.402 63.426 62.100 -0.126 0.000 1.136 94 T CB -0.172 68.636 68.868 -0.099 0.000 0.864 94 T HN 0.057 nan 8.240 nan 0.000 0.467 95 V N 0.543 120.329 119.914 -0.214 0.000 2.667 95 V HA -0.109 4.010 4.120 -0.001 0.000 0.252 95 V C 2.649 178.515 176.094 -0.380 0.000 1.065 95 V CA 1.009 63.149 62.300 -0.267 0.000 1.083 95 V CB -0.540 31.141 31.823 -0.236 0.000 0.692 95 V HN 0.675 nan 8.190 nan 0.000 0.468 96 c N 0.031 118.271 118.600 -0.600 0.000 2.522 96 c HA 0.019 4.588 4.570 -0.001 0.000 0.271 96 c C 2.418 176.261 174.090 -0.412 0.000 1.425 96 c CA 0.396 56.130 56.329 -0.992 0.000 1.751 96 c CB -1.083 40.867 42.510 -0.933 0.000 1.775 96 c HN 0.542 nan 8.230 nan 0.000 0.557 97 E N -0.372 119.684 120.200 -0.239 0.000 2.166 97 E HA -0.011 4.338 4.350 -0.001 0.000 0.192 97 E C 2.217 178.776 176.600 -0.068 0.000 0.967 97 E CA 0.951 57.280 56.400 -0.118 0.000 0.840 97 E CB -0.661 28.984 29.700 -0.092 0.000 0.795 97 E HN 0.691 nan 8.360 nan 0.000 0.470 98 c N 1.773 120.324 118.600 -0.082 0.000 2.388 98 c HA -0.168 4.401 4.570 -0.001 0.000 0.277 98 c C 2.295 176.438 174.090 0.088 0.000 1.210 98 c CA 1.107 57.397 56.329 -0.063 0.000 1.743 98 c CB -0.910 41.503 42.510 -0.163 0.000 2.047 98 c HN 0.407 nan 8.230 nan 0.000 0.458 99 D N -0.055 120.393 120.400 0.079 0.000 2.133 99 D HA -0.154 4.486 4.640 -0.001 0.000 0.195 99 D C 2.260 178.707 176.300 0.246 0.000 0.997 99 D CA 1.224 55.343 54.000 0.199 0.000 0.840 99 D CB -0.466 40.497 40.800 0.270 0.000 0.947 99 D HN 0.498 nan 8.370 nan 0.000 0.452 100 R N 0.526 121.076 120.500 0.083 0.000 2.088 100 R HA -0.139 4.200 4.340 -0.001 0.000 0.232 100 R C 2.163 178.513 176.300 0.082 0.000 1.136 100 R CA 1.762 57.900 56.100 0.063 0.000 0.926 100 R CB -0.407 29.901 30.300 0.014 0.000 0.837 100 R HN 0.145 nan 8.270 nan 0.000 0.429 101 A N 0.801 123.659 122.820 0.063 0.000 1.892 101 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 101 A C 2.428 180.057 177.584 0.074 0.000 1.188 101 A CA 2.079 54.148 52.037 0.054 0.000 0.631 101 A CB -1.020 17.997 19.000 0.029 0.000 0.822 101 A HN 0.634 nan 8.150 nan 0.000 0.447 102 A N -0.275 122.624 122.820 0.132 0.000 1.908 102 A HA 0.103 4.422 4.320 -0.001 0.000 0.218 102 A C 2.520 180.145 177.584 0.067 0.000 1.181 102 A CA 2.332 54.450 52.037 0.136 0.000 0.627 102 A CB -1.053 18.095 19.000 0.246 0.000 0.818 102 A HN 1.140 nan 8.150 nan 0.000 0.445 103 A N -0.075 122.808 122.820 0.105 0.000 1.877 103 A HA -0.087 4.233 4.320 -0.001 0.000 0.216 103 A C 2.145 179.714 177.584 -0.026 0.000 1.186 103 A CA 1.542 53.566 52.037 -0.021 0.000 0.620 103 A CB -0.607 18.392 19.000 -0.002 0.000 0.822 103 A HN 0.506 nan 8.150 nan 0.000 0.443 104 I N -0.810 119.772 120.570 0.019 0.000 2.113 104 I HA -0.323 3.846 4.170 -0.001 0.000 0.238 104 I C 2.765 178.886 176.117 0.007 0.000 1.070 104 I CA 1.406 62.721 61.300 0.025 0.000 1.332 104 I CB -0.633 37.394 38.000 0.044 0.000 1.044 104 I HN 0.605 nan 8.210 nan 0.000 0.402 105 c N 1.684 120.287 118.600 0.005 0.000 2.386 105 c HA -0.224 4.345 4.570 -0.001 0.000 0.279 105 c C 2.819 176.892 174.090 -0.028 0.000 1.208 105 c CA 1.294 57.622 56.329 -0.002 0.000 1.747 105 c CB -1.154 41.357 42.510 0.002 0.000 2.046 105 c HN 0.407 nan 8.230 nan 0.000 0.453 106 L N 1.074 122.246 121.223 -0.085 0.000 1.978 106 L HA -0.127 4.212 4.340 -0.001 0.000 0.218 106 L C 2.925 179.752 176.870 -0.072 0.000 1.075 106 L CA 2.158 56.907 54.840 -0.152 0.000 0.767 106 L CB -1.400 40.439 42.059 -0.366 0.000 0.890 106 L HN 0.646 nan 8.230 nan 0.000 0.434 107 G N -1.395 107.370 108.800 -0.058 0.000 2.485 107 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.221 107 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.221 107 G C 1.515 176.412 174.900 -0.004 0.000 1.115 107 G CA 0.621 45.706 45.100 -0.026 0.000 0.751 107 G HN 0.474 nan 8.290 nan 0.000 0.567 108 Q N -0.308 119.494 119.800 0.003 0.000 2.302 108 Q HA 0.056 4.396 4.340 -0.001 0.000 0.202 108 Q C 0.981 176.999 176.000 0.029 0.000 0.936 108 Q CA 0.296 56.110 55.803 0.018 0.000 0.886 108 Q CB 0.196 28.947 28.738 0.021 0.000 0.986 108 Q HN 0.368 nan 8.270 nan 0.000 0.487 109 N N 0.789 119.509 118.700 0.033 0.000 2.376 109 N HA 0.021 4.761 4.740 -0.001 0.000 0.249 109 N C 1.138 176.710 175.510 0.103 0.000 1.140 109 N CA 0.195 53.284 53.050 0.065 0.000 0.870 109 N CB 1.131 39.661 38.487 0.071 0.000 1.124 109 N HN 0.114 nan 8.380 nan 0.000 0.505 110 V N -1.282 118.675 119.914 0.073 0.000 2.725 110 V HA -0.082 4.038 4.120 -0.001 0.000 0.247 110 V C 2.148 178.318 176.094 0.126 0.000 1.058 110 V CA 0.790 63.145 62.300 0.092 0.000 1.080 110 V CB -0.511 31.296 31.823 -0.028 0.000 0.713 110 V HN 0.224 nan 8.190 nan 0.000 0.465 111 N N 1.764 120.512 118.700 0.080 0.000 2.258 111 N HA -0.231 4.508 4.740 -0.001 0.000 0.187 111 N C 1.611 177.173 175.510 0.086 0.000 1.012 111 N CA 2.163 55.254 53.050 0.068 0.000 0.870 111 N CB -0.742 37.774 38.487 0.049 0.000 0.977 111 N HN 0.596 nan 8.380 nan 0.000 0.434 112 T N -1.590 113.030 114.554 0.111 0.000 3.215 112 T HA 0.082 4.431 4.350 -0.001 0.000 0.271 112 T C -0.759 174.041 174.700 0.168 0.000 1.012 112 T CA -0.793 61.375 62.100 0.114 0.000 0.899 112 T CB -0.961 67.969 68.868 0.104 0.000 1.089 112 T HN 0.260 nan 8.240 nan 0.000 0.552 113 Y N 2.624 122.955 120.300 0.052 0.000 2.539 113 Y HA 0.381 4.931 4.550 -0.001 0.000 0.352 113 Y C 0.043 175.984 175.900 0.069 0.000 1.004 113 Y CA -1.165 56.975 58.100 0.067 0.000 1.278 113 Y CB 0.181 38.643 38.460 0.002 0.000 1.136 113 Y HN 0.209 nan 8.280 nan 0.000 0.528 114 D N 5.411 125.675 120.400 -0.228 0.000 2.316 114 D HA 0.053 4.692 4.640 -0.001 0.000 0.245 114 D C 1.024 177.018 176.300 -0.509 0.000 1.171 114 D CA -0.334 53.430 54.000 -0.394 0.000 0.856 114 D CB 1.022 41.405 40.800 -0.694 0.000 1.090 114 D HN 0.701 nan 8.370 nan 0.000 0.476 115 K N 3.786 123.980 120.400 -0.344 0.000 2.148 115 K HA -0.248 4.072 4.320 -0.001 0.000 0.204 115 K C 1.286 177.728 176.600 -0.263 0.000 1.050 115 K CA 1.353 57.514 56.287 -0.211 0.000 0.942 115 K CB -0.245 32.223 32.500 -0.054 0.000 0.724 115 K HN 0.436 nan 8.250 nan 0.000 0.446 116 N N 0.747 119.209 118.700 -0.397 0.000 2.137 116 N HA -0.262 4.478 4.740 -0.001 0.000 0.190 116 N C 1.070 176.266 175.510 -0.524 0.000 1.017 116 N CA 1.607 54.425 53.050 -0.386 0.000 0.859 116 N CB -0.746 37.502 38.487 -0.397 0.000 1.002 116 N HN 0.295 nan 8.380 nan 0.000 0.428 117 Y N 0.760 120.572 120.300 -0.813 0.000 2.680 117 Y HA 0.132 4.682 4.550 -0.001 0.000 0.303 117 Y C 0.182 175.446 175.900 -1.060 0.000 1.166 117 Y CA -0.395 56.851 58.100 -1.423 0.000 1.344 117 Y CB -1.172 36.327 38.460 -1.601 0.000 1.002 117 Y HN 0.233 nan 8.280 nan 0.000 0.537 118 E N 1.658 121.629 120.200 -0.383 0.000 2.324 118 E HA 0.009 4.359 4.350 -0.001 0.000 0.271 118 E C -0.051 176.560 176.600 0.019 0.000 1.028 118 E CA -0.237 56.128 56.400 -0.059 0.000 0.890 118 E CB 0.044 29.789 29.700 0.076 0.000 1.004 118 E HN 0.238 nan 8.360 nan 0.000 0.431 119 N N 2.819 121.557 118.700 0.064 0.000 2.610 119 N HA -0.226 4.513 4.740 -0.001 0.000 0.271 119 N C -1.497 174.128 175.510 0.192 0.000 1.146 119 N CA 0.614 53.718 53.050 0.090 0.000 0.711 119 N CB -0.733 37.782 38.487 0.047 0.000 0.883 119 N HN 0.440 nan 8.380 nan 0.000 0.548 120 Y N 0.939 121.224 120.300 -0.025 0.000 2.841 120 Y HA 0.452 5.002 4.550 -0.001 0.000 0.329 120 Y C 0.952 176.909 175.900 0.094 0.000 1.062 120 Y CA -0.742 57.365 58.100 0.011 0.000 1.281 120 Y CB 0.240 38.653 38.460 -0.078 0.000 1.147 120 Y HN 0.444 nan 8.280 nan 0.000 0.521 121 A N 4.255 127.161 122.820 0.144 0.000 2.552 121 A HA 0.207 4.527 4.320 -0.001 0.000 0.241 121 A C 0.761 178.330 177.584 -0.026 0.000 1.103 121 A CA -0.041 52.016 52.037 0.033 0.000 0.789 121 A CB -0.141 18.841 19.000 -0.029 0.000 1.050 121 A HN 0.791 nan 8.150 nan 0.000 0.515 125 H N 0.482 119.422 119.070 -0.216 0.000 2.543 125 H HA 0.421 4.977 4.556 -0.001 0.000 0.269 125 H C 0.723 175.986 175.328 -0.109 0.000 1.005 125 H CA 0.848 56.748 56.048 -0.245 0.000 1.146 125 H CB -0.196 29.175 29.762 -0.652 0.000 1.353 125 H HN 0.424 nan 8.280 nan 0.000 0.595 126 c N -0.321 118.256 118.600 -0.039 0.000 3.865 126 c HA 0.010 4.579 4.570 -0.001 0.000 0.297 126 c C 2.384 176.425 174.090 -0.081 0.000 1.758 126 c CA 0.217 56.506 56.329 -0.066 0.000 1.778 126 c CB -0.662 41.783 42.510 -0.107 0.000 3.158 126 c HN 0.583 nan 8.230 nan 0.000 0.598 127 T N -0.168 114.337 114.554 -0.081 0.000 2.896 127 T HA -0.181 4.169 4.350 -0.001 0.000 0.270 127 T C 0.521 175.190 174.700 -0.052 0.000 1.104 127 T CA 1.472 63.529 62.100 -0.071 0.000 1.115 127 T CB -0.121 68.700 68.868 -0.077 0.000 0.843 127 T HN 0.659 nan 8.240 nan 0.000 0.523 128 E N 1.577 121.748 120.200 -0.049 0.000 2.718 128 E HA 0.199 4.549 4.350 -0.001 0.000 0.263 128 E C 0.352 176.932 176.600 -0.034 0.000 1.434 128 E CA -0.292 56.086 56.400 -0.036 0.000 1.106 128 E CB 0.195 29.875 29.700 -0.033 0.000 1.029 128 E HN 0.566 nan 8.360 nan 0.000 0.631 129 E N 0.249 120.435 120.200 -0.022 0.000 2.376 129 E HA 0.040 4.389 4.350 -0.001 0.000 0.266 129 E C -0.874 175.719 176.600 -0.012 0.000 1.009 129 E CA -0.211 56.182 56.400 -0.011 0.000 0.902 129 E CB 0.537 30.238 29.700 0.002 0.000 0.972 129 E HN 0.289 nan 8.360 nan 0.000 0.439 130 S N 4.138 119.841 115.700 0.005 0.000 2.548 130 S HA 0.078 4.548 4.470 -0.001 0.000 0.277 130 S C -0.119 174.517 174.600 0.060 0.000 1.315 130 S CA -0.803 57.416 58.200 0.031 0.000 1.050 130 S CB 0.909 64.145 63.200 0.060 0.000 0.918 130 S HN 0.467 nan 8.310 nan 0.000 0.497 131 E N 2.207 122.440 120.200 0.055 0.000 2.397 131 E HA 0.198 4.547 4.350 -0.001 0.000 0.254 131 E C 0.051 176.782 176.600 0.218 0.000 1.231 131 E CA -0.331 56.106 56.400 0.062 0.000 0.954 131 E CB 0.300 29.908 29.700 -0.152 0.000 1.024 131 E HN 0.569 nan 8.360 nan 0.000 0.481 132 Q N -0.180 119.791 119.800 0.285 0.000 2.304 132 Q HA 0.366 4.705 4.340 -0.001 0.000 0.270 132 Q C -0.226 175.882 176.000 0.180 0.000 1.035 132 Q CA -0.632 55.311 55.803 0.233 0.000 0.781 132 Q CB 0.871 29.680 28.738 0.118 0.000 1.261 132 Q HN 0.427 nan 8.270 nan 0.000 0.444 133 c N 0.000 118.627 118.600 0.045 0.000 2.653 133 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 133 c CA 0.000 56.235 56.329 -0.157 0.000 1.963 133 c CB 0.000 42.404 42.510 -0.177 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568