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 3fm7_1_A DATA FIRST_RESID 9 DATA SEQUENCE QFIVDDVSKT IKEAIETTIG GNAYQHDKVN NWTGQVVENC LTVLTKEQKP DATA SEQUENCE YKYIVTAMIM QKNGAGLHTA SSCYWNNDTD GSCTVRWENK TMYCIVSVFG DATA SEQUENCE LAV 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 176.142 176.000 0.236 0.000 1.003 9 Q CA 0.000 55.905 55.803 0.170 0.000 1.022 9 Q CB 0.000 nan 28.738 nan 0.000 1.108 10 F N 4.980 124.964 119.950 0.057 0.000 2.566 10 F HA 0.524 5.051 4.527 -0.001 0.000 0.349 10 F C 0.411 176.159 175.800 -0.087 0.000 1.245 10 F CA -0.923 57.006 58.000 -0.118 0.000 1.169 10 F CB 0.219 39.069 39.000 -0.250 0.000 1.470 10 F HN 0.624 nan 8.300 nan 0.000 0.634 11 I N 7.374 127.712 120.570 -0.387 0.000 2.593 11 I HA -0.063 4.107 4.170 -0.000 0.000 0.304 11 I C 1.246 177.106 176.117 -0.427 0.000 1.176 11 I CA 0.075 61.202 61.300 -0.287 0.000 1.533 11 I CB 0.130 38.017 38.000 -0.188 0.000 1.492 11 I HN 0.500 nan 8.210 nan 0.000 0.704 12 V N 5.351 125.091 119.914 -0.289 0.000 2.453 12 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 12 V C 1.943 177.960 176.094 -0.129 0.000 1.048 12 V CA 1.963 64.135 62.300 -0.213 0.000 1.049 12 V CB -0.095 31.776 31.823 0.080 0.000 0.672 12 V HN 0.697 nan 8.190 nan 0.000 0.457 13 D N -0.125 120.223 120.400 -0.087 0.000 2.178 13 D HA -0.185 4.454 4.640 -0.000 0.000 0.201 13 D C 1.800 178.052 176.300 -0.081 0.000 0.980 13 D CA 1.807 55.771 54.000 -0.060 0.000 0.842 13 D CB 0.014 40.791 40.800 -0.039 0.000 0.948 13 D HN 0.778 nan 8.370 nan 0.000 0.472 14 D N -0.288 120.042 120.400 -0.117 0.000 2.137 14 D HA -0.114 4.526 4.640 -0.000 0.000 0.202 14 D C 1.902 178.119 176.300 -0.138 0.000 0.970 14 D CA 0.487 54.417 54.000 -0.116 0.000 0.837 14 D CB -0.151 40.577 40.800 -0.120 0.000 0.981 14 D HN -0.042 nan 8.370 nan 0.000 0.475 15 V N -0.149 119.641 119.914 -0.207 0.000 3.305 15 V HA -0.083 4.036 4.120 -0.000 0.000 0.269 15 V C 2.166 178.188 176.094 -0.120 0.000 1.157 15 V CA 1.430 63.609 62.300 -0.203 0.000 1.157 15 V CB -0.717 30.896 31.823 -0.350 0.000 0.772 15 V HN 0.359 nan 8.190 nan 0.000 0.498 16 S N 0.262 115.905 115.700 -0.094 0.000 2.343 16 S HA -0.251 4.219 4.470 -0.000 0.000 0.219 16 S C 2.046 176.619 174.600 -0.045 0.000 1.033 16 S CA 2.038 60.209 58.200 -0.048 0.000 1.014 16 S CB -0.210 62.970 63.200 -0.033 0.000 0.915 16 S HN 0.716 nan 8.310 nan 0.000 0.435 17 K N 0.102 120.470 120.400 -0.053 0.000 2.063 17 K HA -0.087 4.232 4.320 -0.000 0.000 0.208 17 K C 2.228 178.792 176.600 -0.060 0.000 1.048 17 K CA 1.802 58.059 56.287 -0.050 0.000 0.928 17 K CB -0.712 31.758 32.500 -0.051 0.000 0.713 17 K HN 0.436 nan 8.250 nan 0.000 0.442 18 T N 2.110 116.621 114.554 -0.071 0.000 2.737 18 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 18 T C 1.867 176.527 174.700 -0.066 0.000 1.040 18 T CA 1.358 63.413 62.100 -0.075 0.000 1.142 18 T CB -0.191 68.621 68.868 -0.093 0.000 0.861 18 T HN 0.155 nan 8.240 nan 0.000 0.456 19 I N 0.890 121.427 120.570 -0.055 0.000 2.333 19 I HA 0.003 4.173 4.170 -0.000 0.000 0.246 19 I C 2.049 178.130 176.117 -0.060 0.000 1.106 19 I CA 1.100 62.375 61.300 -0.042 0.000 1.411 19 I CB -1.003 36.988 38.000 -0.016 0.000 1.082 19 I HN 0.257 nan 8.210 nan 0.000 0.420 20 K N 1.276 121.640 120.400 -0.059 0.000 2.515 20 K HA -0.108 4.212 4.320 -0.000 0.000 0.196 20 K C 1.476 178.004 176.600 -0.121 0.000 1.038 20 K CA 0.780 57.016 56.287 -0.085 0.000 0.967 20 K CB -0.045 32.426 32.500 -0.047 0.000 0.780 20 K HN 0.476 nan 8.250 nan 0.000 0.483 21 E N 0.246 120.386 120.200 -0.100 0.000 2.474 21 E HA 0.029 4.379 4.350 -0.000 0.000 0.194 21 E C 1.063 177.594 176.600 -0.115 0.000 1.041 21 E CA -0.073 56.266 56.400 -0.103 0.000 0.874 21 E CB 0.362 30.015 29.700 -0.078 0.000 0.914 21 E HN 0.223 nan 8.360 nan 0.000 0.498 22 A N 0.429 123.179 122.820 -0.117 0.000 2.291 22 A HA 0.089 4.409 4.320 -0.000 0.000 0.220 22 A C 1.538 179.009 177.584 -0.188 0.000 1.262 22 A CA 0.317 52.286 52.037 -0.114 0.000 0.867 22 A CB -0.147 18.810 19.000 -0.071 0.000 0.888 22 A HN 0.165 nan 8.150 nan 0.000 0.487 23 I N -1.756 118.653 120.570 -0.268 0.000 4.244 23 I HA 0.103 4.272 4.170 -0.000 0.000 0.318 23 I C 1.318 177.246 176.117 -0.314 0.000 1.282 23 I CA 0.467 61.513 61.300 -0.425 0.000 1.276 23 I CB 0.423 37.968 38.000 -0.757 0.000 1.183 23 I HN 0.281 nan 8.210 nan 0.000 0.431 24 E N -0.037 120.033 120.200 -0.217 0.000 2.463 24 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 24 E C 0.928 177.457 176.600 -0.118 0.000 1.083 24 E CA 0.546 56.856 56.400 -0.149 0.000 0.872 24 E CB 0.056 29.689 29.700 -0.112 0.000 0.966 24 E HN 0.499 nan 8.360 nan 0.000 0.491 25 T N -0.504 113.974 114.554 -0.127 0.000 3.608 25 T HA -0.019 4.331 4.350 -0.000 0.000 0.213 25 T C 1.418 176.062 174.700 -0.093 0.000 0.897 25 T CA 0.555 62.601 62.100 -0.091 0.000 1.533 25 T CB -0.412 68.413 68.868 -0.072 0.000 1.504 25 T HN 0.194 nan 8.240 nan 0.000 0.446 26 T N 2.357 116.853 114.554 -0.097 0.000 3.051 26 T HA 0.267 4.617 4.350 -0.000 0.000 0.356 26 T C 1.347 175.936 174.700 -0.185 0.000 1.204 26 T CA -0.348 61.691 62.100 -0.102 0.000 0.990 26 T CB -0.396 68.444 68.868 -0.047 0.000 1.628 26 T HN 0.350 nan 8.240 nan 0.000 0.550 27 I N -0.696 119.700 120.570 -0.290 0.000 3.472 27 I HA 0.288 4.458 4.170 -0.000 0.000 0.313 27 I C 1.649 177.580 176.117 -0.311 0.000 1.173 27 I CA -0.296 60.794 61.300 -0.351 0.000 1.198 27 I CB -1.478 36.160 38.000 -0.603 0.000 0.992 27 I HN 0.665 nan 8.210 nan 0.000 0.538 28 G N 1.107 109.734 108.800 -0.289 0.000 3.327 28 G HA2 0.297 4.257 3.960 -0.000 0.000 0.218 28 G HA3 0.297 4.257 3.960 -0.000 0.000 0.218 28 G C 0.881 175.656 174.900 -0.209 0.000 1.261 28 G CA 0.331 45.212 45.100 -0.366 0.000 1.438 28 G HN 0.693 nan 8.290 nan 0.000 0.530 29 G N -1.008 107.741 108.800 -0.086 0.000 4.189 29 G HA2 0.093 4.053 3.960 -0.000 0.000 0.220 29 G HA3 0.093 4.053 3.960 -0.000 0.000 0.220 29 G C 0.261 175.160 174.900 -0.002 0.000 1.071 29 G CA -0.403 44.706 45.100 0.015 0.000 0.854 29 G HN 0.420 nan 8.290 nan 0.000 0.426 30 N N -0.059 118.605 118.700 -0.060 0.000 2.718 30 N HA 0.794 5.534 4.740 -0.000 0.000 0.298 30 N C 0.314 175.798 175.510 -0.042 0.000 1.369 30 N CA 0.199 53.207 53.050 -0.070 0.000 0.839 30 N CB 0.767 39.174 38.487 -0.134 0.000 1.108 30 N HN 0.307 nan 8.380 nan 0.000 0.489 31 A N -0.996 121.788 122.820 -0.059 0.000 2.552 31 A HA 0.501 4.820 4.320 -0.000 0.000 0.288 31 A C -1.994 175.620 177.584 0.051 0.000 1.193 31 A CA -0.391 51.654 52.037 0.014 0.000 0.713 31 A CB 0.364 19.390 19.000 0.042 0.000 1.305 31 A HN 0.590 nan 8.150 nan 0.000 0.424 32 Y N 0.301 120.633 120.300 0.052 0.000 2.361 32 Y HA 0.664 5.214 4.550 -0.000 0.000 0.332 32 Y C -0.163 175.896 175.900 0.265 0.000 1.101 32 Y CA -0.072 58.161 58.100 0.223 0.000 1.137 32 Y CB 1.446 40.037 38.460 0.218 0.000 1.207 32 Y HN 0.934 nan 8.280 nan 0.000 0.463 33 Q N 2.199 121.790 119.800 -0.350 0.000 2.647 33 Q HA 0.126 4.466 4.340 -0.000 0.000 0.283 33 Q C -0.591 175.130 176.000 -0.465 0.000 0.943 33 Q CA -0.578 55.026 55.803 -0.331 0.000 0.813 33 Q CB 0.887 29.617 28.738 -0.012 0.000 1.477 33 Q HN 0.901 nan 8.270 nan 0.000 0.393 34 H N 0.909 119.793 119.070 -0.311 0.000 2.363 34 H HA -0.012 4.544 4.556 -0.000 0.000 0.301 34 H C 0.484 175.654 175.328 -0.263 0.000 1.074 34 H CA 2.636 58.523 56.048 -0.267 0.000 1.354 34 H CB 0.414 30.127 29.762 -0.082 0.000 1.397 34 H HN 0.727 nan 8.280 nan 0.000 0.516 35 D N 0.074 120.087 120.400 -0.645 0.000 2.363 35 D HA -0.061 4.579 4.640 -0.000 0.000 0.220 35 D C 1.017 177.033 176.300 -0.473 0.000 0.994 35 D CA 0.813 54.391 54.000 -0.704 0.000 0.890 35 D CB -0.127 40.506 40.800 -0.279 0.000 0.906 35 D HN 0.763 nan 8.370 nan 0.000 0.530 36 K N -0.210 119.908 120.400 -0.470 0.000 2.533 36 K HA 0.257 4.577 4.320 -0.000 0.000 0.202 36 K C 0.489 176.465 176.600 -1.040 0.000 1.096 36 K CA -0.163 55.883 56.287 -0.402 0.000 1.056 36 K CB 0.621 33.109 32.500 -0.019 0.000 0.890 36 K HN -0.029 nan 8.250 nan 0.000 0.552 37 V N 1.318 120.465 119.914 -1.278 0.000 2.446 37 V HA -0.116 4.004 4.120 -0.000 0.000 0.244 37 V C 1.635 176.978 176.094 -1.252 0.000 1.039 37 V CA 1.256 62.362 62.300 -1.990 0.000 1.045 37 V CB -0.471 30.764 31.823 -0.981 0.000 0.681 37 V HN 0.480 nan 8.190 nan 0.000 0.459 38 N N 1.011 119.311 118.700 -0.667 0.000 2.571 38 N HA -0.077 4.663 4.740 -0.000 0.000 0.189 38 N C 1.235 176.576 175.510 -0.282 0.000 1.154 38 N CA 0.393 53.235 53.050 -0.347 0.000 0.907 38 N CB -0.054 38.302 38.487 -0.218 0.000 0.977 38 N HN 0.508 nan 8.380 nan 0.000 0.449 39 N N 0.771 119.227 118.700 -0.406 0.000 2.106 39 N HA -0.110 4.629 4.740 -0.000 0.000 0.188 39 N C 1.618 177.132 175.510 0.006 0.000 1.029 39 N CA 0.916 53.859 53.050 -0.179 0.000 0.848 39 N CB -0.314 38.106 38.487 -0.112 0.000 1.007 39 N HN 0.385 nan 8.380 nan 0.000 0.423 40 W N 1.867 123.165 121.300 -0.003 0.000 2.381 40 W HA -0.037 4.623 4.660 -0.000 0.000 0.321 40 W C 2.448 178.980 176.519 0.021 0.000 1.196 40 W CA 1.466 58.817 57.345 0.010 0.000 1.304 40 W CB -1.970 27.507 29.460 0.028 0.000 1.166 40 W HN 0.103 nan 8.180 nan 0.000 0.473 41 T N 0.016 114.702 114.554 0.220 0.000 2.592 41 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 41 T C 2.128 176.889 174.700 0.102 0.000 1.060 41 T CA 2.281 64.473 62.100 0.153 0.000 1.167 41 T CB -1.449 67.475 68.868 0.092 0.000 0.863 41 T HN 0.224 nan 8.240 nan 0.000 0.431 42 G N 0.871 109.707 108.800 0.060 0.000 2.442 42 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.219 42 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.219 42 G C 1.659 176.591 174.900 0.054 0.000 1.141 42 G CA 1.032 46.159 45.100 0.045 0.000 0.763 42 G HN 0.495 nan 8.290 nan 0.000 0.554 43 Q N -0.351 119.491 119.800 0.070 0.000 2.123 43 Q HA 0.075 4.415 4.340 -0.000 0.000 0.199 43 Q C 2.852 178.884 176.000 0.053 0.000 0.966 43 Q CA 0.632 56.472 55.803 0.062 0.000 0.845 43 Q CB -0.241 28.545 28.738 0.079 0.000 0.907 43 Q HN 0.333 nan 8.270 nan 0.000 0.439 44 V N -0.376 119.580 119.914 0.071 0.000 2.332 44 V HA -0.241 3.878 4.120 -0.000 0.000 0.248 44 V C 2.017 178.134 176.094 0.039 0.000 1.055 44 V CA 1.599 63.928 62.300 0.049 0.000 1.038 44 V CB -0.576 31.289 31.823 0.070 0.000 0.651 44 V HN 0.191 nan 8.190 nan 0.000 0.450 45 V N -0.382 119.564 119.914 0.052 0.000 2.427 45 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 45 V C 2.526 178.640 176.094 0.034 0.000 1.051 45 V CA 1.903 64.234 62.300 0.050 0.000 1.048 45 V CB -0.566 31.294 31.823 0.061 0.000 0.666 45 V HN 0.578 nan 8.190 nan 0.000 0.456 46 E N 1.639 121.857 120.200 0.029 0.000 2.028 46 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 46 E C 2.178 178.779 176.600 0.002 0.000 0.988 46 E CA 1.695 58.106 56.400 0.019 0.000 0.799 46 E CB -0.346 29.367 29.700 0.020 0.000 0.755 46 E HN 0.772 nan 8.360 nan 0.000 0.447 47 N N 0.596 119.294 118.700 -0.003 0.000 2.270 47 N HA -0.124 4.616 4.740 -0.000 0.000 0.181 47 N C 1.984 177.473 175.510 -0.036 0.000 1.016 47 N CA 1.116 54.154 53.050 -0.019 0.000 0.870 47 N CB -1.062 37.413 38.487 -0.020 0.000 0.979 47 N HN 0.128 nan 8.380 nan 0.000 0.431 48 C N 0.310 119.590 119.300 -0.033 0.000 2.437 48 C HA 0.220 4.680 4.460 -0.000 0.000 0.283 48 C C 2.673 177.612 174.990 -0.085 0.000 1.424 48 C CA -0.108 58.878 59.018 -0.053 0.000 1.782 48 C CB -1.582 26.139 27.740 -0.031 0.000 1.833 48 C HN 0.461 nan 8.230 nan 0.000 0.532 49 L N 0.487 121.671 121.223 -0.064 0.000 2.162 49 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 49 L C 2.824 179.628 176.870 -0.110 0.000 1.086 49 L CA 1.858 56.644 54.840 -0.089 0.000 0.778 49 L CB -0.354 41.694 42.059 -0.018 0.000 0.928 49 L HN 0.455 nan 8.230 nan 0.000 0.446 50 T N -2.916 111.598 114.554 -0.067 0.000 2.915 50 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 50 T C 1.283 175.941 174.700 -0.070 0.000 1.071 50 T CA 1.115 63.184 62.100 -0.051 0.000 1.132 50 T CB -0.682 68.168 68.868 -0.030 0.000 0.878 50 T HN 0.243 nan 8.240 nan 0.000 0.479 51 V N -1.354 118.502 119.914 -0.096 0.000 3.499 51 V HA 0.507 4.627 4.120 -0.000 0.000 0.308 51 V C 1.221 177.235 176.094 -0.134 0.000 1.319 51 V CA 0.029 62.274 62.300 -0.093 0.000 1.194 51 V CB -1.102 30.671 31.823 -0.083 0.000 1.072 51 V HN 0.401 nan 8.190 nan 0.000 0.426 52 L N -0.106 120.995 121.223 -0.203 0.000 3.128 52 L HA 0.171 4.510 4.340 -0.000 0.000 0.277 52 L C 2.226 179.017 176.870 -0.132 0.000 1.171 52 L CA 0.965 55.647 54.840 -0.264 0.000 1.008 52 L CB 0.462 42.104 42.059 -0.695 0.000 1.442 52 L HN 0.365 nan 8.230 nan 0.000 0.584 53 T N -3.473 111.026 114.554 -0.092 0.000 3.044 53 T HA -0.043 4.307 4.350 -0.000 0.000 0.255 53 T C 1.751 176.471 174.700 0.034 0.000 1.073 53 T CA 0.374 62.494 62.100 0.033 0.000 1.125 53 T CB 0.068 68.960 68.868 0.040 0.000 0.908 53 T HN 0.048 nan 8.240 nan 0.000 0.480 54 K N 1.421 121.821 120.400 0.001 0.000 2.103 54 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 54 K C 2.009 178.621 176.600 0.020 0.000 1.048 54 K CA 1.589 57.879 56.287 0.006 0.000 0.930 54 K CB -0.136 32.358 32.500 -0.011 0.000 0.716 54 K HN 0.516 nan 8.250 nan 0.000 0.444 55 E N 0.683 120.897 120.200 0.025 0.000 2.478 55 E HA -0.132 4.218 4.350 -0.000 0.000 0.198 55 E C -0.211 176.435 176.600 0.077 0.000 1.046 55 E CA -0.089 56.338 56.400 0.046 0.000 0.870 55 E CB 0.024 29.756 29.700 0.053 0.000 0.818 55 E HN 0.283 nan 8.360 nan 0.000 0.527 56 Q N 1.739 121.592 119.800 0.088 0.000 2.324 56 Q HA -0.227 4.112 4.340 -0.000 0.000 0.328 56 Q C -0.747 175.321 176.000 0.113 0.000 1.193 56 Q CA 0.668 56.534 55.803 0.105 0.000 1.059 56 Q CB -0.396 28.382 28.738 0.066 0.000 1.179 56 Q HN 0.219 nan 8.270 nan 0.000 0.294 57 K N 2.243 122.753 120.400 0.184 0.000 2.210 57 K HA 0.533 4.853 4.320 -0.000 0.000 0.236 57 K C -2.024 174.621 176.600 0.075 0.000 1.016 57 K CA -1.719 54.658 56.287 0.150 0.000 0.913 57 K CB 0.795 33.466 32.500 0.285 0.000 1.141 57 K HN 0.035 nan 8.250 nan 0.000 0.462 58 P HA 0.006 nan 4.420 nan 0.000 0.258 58 P C -1.017 176.107 177.300 -0.293 0.000 1.403 58 P CA 0.298 63.276 63.100 -0.204 0.000 0.826 58 P CB -0.249 31.283 31.700 -0.280 0.000 1.414 59 Y N 0.266 120.542 120.300 -0.040 0.000 2.376 59 Y HA 0.351 4.900 4.550 -0.000 0.000 0.325 59 Y C 1.362 177.107 175.900 -0.259 0.000 1.199 59 Y CA -0.701 57.266 58.100 -0.221 0.000 1.206 59 Y CB 1.571 39.776 38.460 -0.425 0.000 1.229 59 Y HN -0.292 nan 8.280 nan 0.000 0.480 60 K N 1.420 121.756 120.400 -0.108 0.000 2.106 60 K HA 0.478 4.798 4.320 -0.000 0.000 0.246 60 K C -1.810 174.602 176.600 -0.314 0.000 0.987 60 K CA -0.852 55.378 56.287 -0.095 0.000 0.904 60 K CB 1.160 33.673 32.500 0.022 0.000 1.071 60 K HN 0.509 nan 8.250 nan 0.000 0.453 61 Y N 0.708 121.111 120.300 0.172 0.000 2.354 61 Y HA 0.340 4.890 4.550 -0.000 0.000 0.330 61 Y C -0.760 175.238 175.900 0.163 0.000 1.011 61 Y CA -0.879 57.328 58.100 0.178 0.000 1.099 61 Y CB 1.073 39.623 38.460 0.151 0.000 1.179 61 Y HN 0.294 nan 8.280 nan 0.000 0.442 62 I N 3.639 124.410 120.570 0.336 0.000 2.460 62 I HA 0.644 4.814 4.170 -0.000 0.000 0.298 62 I C -0.843 175.478 176.117 0.340 0.000 0.989 62 I CA -1.049 60.415 61.300 0.273 0.000 1.173 62 I CB 1.973 40.074 38.000 0.168 0.000 1.338 62 I HN 0.351 nan 8.210 nan 0.000 0.456 63 V N 5.711 125.773 119.914 0.246 0.000 2.697 63 V HA 0.741 4.861 4.120 -0.000 0.000 0.300 63 V C -0.837 175.355 176.094 0.165 0.000 1.115 63 V CA -0.054 62.376 62.300 0.217 0.000 0.912 63 V CB 1.888 33.807 31.823 0.160 0.000 1.024 63 V HN 0.898 nan 8.190 nan 0.000 0.431 64 T N 3.617 118.275 114.554 0.173 0.000 2.908 64 T HA 0.964 5.314 4.350 -0.000 0.000 0.290 64 T C -0.324 174.448 174.700 0.120 0.000 1.034 64 T CA -0.311 61.870 62.100 0.134 0.000 1.010 64 T CB 1.936 70.885 68.868 0.135 0.000 1.068 64 T HN 1.977 nan 8.240 nan 0.000 0.481 65 A N 2.967 125.851 122.820 0.107 0.000 2.437 65 A HA 0.716 5.036 4.320 -0.000 0.000 0.293 65 A C -1.077 176.576 177.584 0.115 0.000 1.038 65 A CA -0.905 51.198 52.037 0.111 0.000 0.708 65 A CB 1.367 20.431 19.000 0.107 0.000 1.251 65 A HN 0.690 nan 8.150 nan 0.000 0.409 66 M N 1.982 121.657 119.600 0.124 0.000 2.530 66 M HA 0.640 5.120 4.480 -0.000 0.000 0.307 66 M C -1.045 175.343 176.300 0.147 0.000 1.161 66 M CA -0.721 54.651 55.300 0.119 0.000 0.903 66 M CB 1.381 34.037 32.600 0.093 0.000 1.711 66 M HN 0.632 nan 8.290 nan 0.000 0.451 67 I N 3.521 124.181 120.570 0.149 0.000 2.571 67 I HA 0.517 4.687 4.170 -0.000 0.000 0.289 67 I C -1.076 175.115 176.117 0.124 0.000 1.115 67 I CA -0.446 60.964 61.300 0.183 0.000 1.045 67 I CB 2.098 40.270 38.000 0.286 0.000 1.238 67 I HN 0.838 nan 8.210 nan 0.000 0.424 68 M N 6.625 126.260 119.600 0.059 0.000 2.098 68 M HA 0.442 4.922 4.480 -0.000 0.000 0.265 68 M C -0.752 175.455 176.300 -0.155 0.000 0.940 68 M CA -0.471 54.820 55.300 -0.014 0.000 1.007 68 M CB 1.587 34.204 32.600 0.028 0.000 1.823 68 M HN 0.599 nan 8.290 nan 0.000 0.453 69 Q N 3.264 122.819 119.800 -0.409 0.000 3.252 69 Q HA -0.126 4.213 4.340 -0.000 0.000 0.402 69 Q C -0.653 175.205 176.000 -0.236 0.000 1.131 69 Q CA 1.279 56.761 55.803 -0.534 0.000 1.152 69 Q CB 0.640 29.159 28.738 -0.365 0.000 1.184 69 Q HN 0.768 nan 8.270 nan 0.000 0.516 70 K N 3.830 124.090 120.400 -0.235 0.000 2.278 70 K HA -0.018 4.302 4.320 -0.000 0.000 0.237 70 K C 0.292 176.834 176.600 -0.096 0.000 1.229 70 K CA 0.021 56.208 56.287 -0.167 0.000 1.155 70 K CB -0.019 32.319 32.500 -0.272 0.000 1.590 70 K HN 0.505 nan 8.250 nan 0.000 0.290 71 N N 0.505 119.174 118.700 -0.052 0.000 2.432 71 N HA -0.007 4.732 4.740 -0.000 0.000 0.174 71 N C 0.748 176.253 175.510 -0.008 0.000 1.037 71 N CA 0.970 54.004 53.050 -0.026 0.000 0.892 71 N CB 0.623 39.102 38.487 -0.014 0.000 1.049 71 N HN 0.473 nan 8.380 nan 0.000 0.442 72 G N -1.040 107.764 108.800 0.006 0.000 2.145 72 G HA2 0.047 4.006 3.960 -0.000 0.000 0.145 72 G HA3 0.047 4.006 3.960 -0.000 0.000 0.145 72 G C -0.223 174.689 174.900 0.020 0.000 1.017 72 G CA -0.065 45.046 45.100 0.017 0.000 0.682 72 G HN 0.567 nan 8.290 nan 0.000 0.504 73 A N -0.157 122.674 122.820 0.018 0.000 2.295 73 A HA 0.920 5.239 4.320 -0.000 0.000 0.318 73 A C 0.849 178.433 177.584 0.000 0.000 1.134 73 A CA 0.289 52.336 52.037 0.017 0.000 0.827 73 A CB 1.093 20.103 19.000 0.016 0.000 1.136 73 A HN 1.671 nan 8.150 nan 0.000 0.493 74 G N 0.088 108.894 108.800 0.010 0.000 2.420 74 G HA2 0.526 4.486 3.960 -0.000 0.000 0.284 74 G HA3 0.526 4.486 3.960 -0.000 0.000 0.284 74 G C -0.728 174.043 174.900 -0.214 0.000 1.177 74 G CA -0.321 44.747 45.100 -0.053 0.000 0.841 74 G HN 0.693 nan 8.290 nan 0.000 0.527 75 L N 2.521 123.354 121.223 -0.650 0.000 2.464 75 L HA 0.542 4.881 4.340 -0.000 0.000 0.266 75 L C -1.373 174.999 176.870 -0.830 0.000 0.965 75 L CA -0.675 53.849 54.840 -0.528 0.000 0.833 75 L CB 1.995 43.899 42.059 -0.259 0.000 1.296 75 L HN 0.640 nan 8.230 nan 0.000 0.405 76 H N 2.553 121.610 119.070 -0.022 0.000 2.947 76 H HA 0.499 5.054 4.556 -0.000 0.000 0.354 76 H C -0.713 174.610 175.328 -0.009 0.000 1.085 76 H CA -0.504 55.532 56.048 -0.020 0.000 1.253 76 H CB 2.354 32.106 29.762 -0.017 0.000 1.757 76 H HN 0.631 nan 8.280 nan 0.000 0.523 77 T N -0.491 114.121 114.554 0.096 0.000 2.864 77 T HA 0.889 5.239 4.350 -0.000 0.000 0.289 77 T C -0.482 174.250 174.700 0.053 0.000 1.082 77 T CA -1.043 61.094 62.100 0.061 0.000 1.009 77 T CB 2.517 71.412 68.868 0.045 0.000 1.234 77 T HN 0.763 nan 8.240 nan 0.000 0.526 78 A N 0.267 123.112 122.820 0.042 0.000 2.517 78 A HA 0.747 5.067 4.320 -0.000 0.000 0.297 78 A C -0.053 177.546 177.584 0.026 0.000 1.050 78 A CA -0.395 51.659 52.037 0.028 0.000 0.694 78 A CB 1.613 20.619 19.000 0.012 0.000 1.277 78 A HN 1.438 nan 8.150 nan 0.000 0.400 79 S N 1.607 117.322 115.700 0.025 0.000 2.617 79 S HA 0.355 4.825 4.470 -0.000 0.000 0.237 79 S C -0.210 174.383 174.600 -0.013 0.000 1.142 79 S CA 0.019 58.248 58.200 0.049 0.000 1.167 79 S CB -0.160 63.100 63.200 0.100 0.000 1.068 79 S HN 0.773 nan 8.310 nan 0.000 0.470 80 S N 2.086 117.752 115.700 -0.056 0.000 2.448 80 S HA 0.571 5.040 4.470 -0.000 0.000 0.279 80 S C 0.015 174.514 174.600 -0.168 0.000 1.195 80 S CA -0.283 57.863 58.200 -0.090 0.000 1.051 80 S CB -0.385 62.776 63.200 -0.066 0.000 0.948 80 S HN 0.865 nan 8.310 nan 0.000 0.493 81 C N 4.345 123.497 119.300 -0.246 0.000 3.236 81 C HA 0.834 5.294 4.460 -0.000 0.000 0.312 81 C C -1.492 173.263 174.990 -0.392 0.000 1.374 81 C CA -1.019 57.764 59.018 -0.391 0.000 1.455 81 C CB 0.809 28.152 27.740 -0.660 0.000 1.834 81 C HN 0.848 nan 8.230 nan 0.000 0.460 82 Y N 3.246 123.258 120.300 -0.480 0.000 2.294 82 Y HA 0.646 5.196 4.550 0.000 0.000 0.329 82 Y C -1.140 174.771 175.900 0.018 0.000 1.135 82 Y CA -0.150 57.824 58.100 -0.210 0.000 1.213 82 Y CB 0.626 39.020 38.460 -0.111 0.000 1.141 82 Y HN 1.152 nan 8.280 nan 0.000 0.446 83 W N 2.571 123.656 121.300 -0.359 0.000 2.871 83 W HA 0.471 5.131 4.660 0.001 0.000 0.416 83 W C -1.784 174.589 176.519 -0.243 0.000 1.108 83 W CA -1.727 55.486 57.345 -0.220 0.000 1.179 83 W CB 0.079 29.488 29.460 -0.084 0.000 1.479 83 W HN 0.263 nan 8.180 nan 0.000 0.598 84 N N 2.251 120.951 118.700 0.000 0.000 2.402 84 N HA 0.071 4.811 4.740 -0.000 0.000 0.259 84 N C 0.147 175.458 175.510 -0.332 0.000 1.167 84 N CA 0.046 53.004 53.050 -0.153 0.000 0.949 84 N CB -0.117 38.285 38.487 -0.142 0.000 1.212 84 N HN 0.374 nan 8.380 nan 0.000 0.493 85 N N 1.826 120.427 118.700 -0.165 0.000 2.683 85 N HA -0.055 4.685 4.740 -0.000 0.000 0.256 85 N C -0.239 175.173 175.510 -0.163 0.000 1.270 85 N CA 0.178 53.143 53.050 -0.142 0.000 0.954 85 N CB 0.387 38.900 38.487 0.045 0.000 1.289 85 N HN 0.602 nan 8.380 nan 0.000 0.508 86 D N -2.820 117.439 120.400 -0.235 0.000 1.927 86 D HA -0.109 4.531 4.640 -0.000 0.000 0.390 86 D C 1.443 177.649 176.300 -0.157 0.000 1.045 86 D CA 0.336 54.246 54.000 -0.150 0.000 0.947 86 D CB -0.419 40.327 40.800 -0.089 0.000 1.818 86 D HN 0.133 nan 8.370 nan 0.000 0.543 87 T N -1.813 112.624 114.554 -0.196 0.000 3.046 87 T HA 0.135 4.485 4.350 -0.000 0.000 0.242 87 T C 0.295 174.874 174.700 -0.202 0.000 1.018 87 T CA 0.349 62.381 62.100 -0.114 0.000 1.131 87 T CB -0.130 68.691 68.868 -0.078 0.000 0.904 87 T HN -0.148 nan 8.240 nan 0.000 0.459 88 D N 1.505 121.604 120.400 -0.500 0.000 2.339 88 D HA 0.585 5.225 4.640 -0.000 0.000 0.245 88 D C 0.255 175.620 176.300 -1.558 0.000 1.115 88 D CA 0.281 53.742 54.000 -0.898 0.000 0.917 88 D CB 1.111 41.357 40.800 -0.924 0.000 1.192 88 D HN 0.630 nan 8.370 nan 0.000 0.428 89 G N -0.994 106.762 108.800 -1.741 0.000 2.755 89 G HA2 0.461 4.421 3.960 -0.000 0.000 0.297 89 G HA3 0.461 4.421 3.960 -0.000 0.000 0.297 89 G C -1.284 173.021 174.900 -0.992 0.000 1.441 89 G CA -0.643 43.551 45.100 -1.511 0.000 0.964 89 G HN 0.403 nan 8.290 nan 0.000 0.540 90 S N -0.732 114.852 115.700 -0.192 0.000 2.566 90 S HA 0.743 5.213 4.470 -0.000 0.000 0.298 90 S C -0.789 173.815 174.600 0.006 0.000 1.083 90 S CA -0.698 57.415 58.200 -0.146 0.000 0.978 90 S CB 1.758 64.861 63.200 -0.162 0.000 1.073 90 S HN 1.612 nan 8.310 nan 0.000 0.491 91 C N 3.647 122.910 119.300 -0.062 0.000 2.446 91 C HA 0.804 5.263 4.460 -0.000 0.000 0.329 91 C C -0.643 174.311 174.990 -0.060 0.000 1.166 91 C CA -0.019 59.008 59.018 0.015 0.000 1.341 91 C CB 0.130 27.929 27.740 0.099 0.000 1.970 91 C HN 0.958 nan 8.230 nan 0.000 0.452 92 T N 5.263 119.797 114.554 -0.032 0.000 2.841 92 T HA 0.719 5.069 4.350 -0.000 0.000 0.283 92 T C -0.342 174.373 174.700 0.024 0.000 1.000 92 T CA -0.462 61.634 62.100 -0.007 0.000 0.977 92 T CB 1.553 70.419 68.868 -0.003 0.000 0.979 92 T HN 1.209 nan 8.240 nan 0.000 0.446 93 V N 0.932 120.872 119.914 0.043 0.000 3.007 93 V HA 0.786 4.906 4.120 -0.000 0.000 0.311 93 V C -0.946 175.204 176.094 0.093 0.000 1.120 93 V CA -1.352 60.985 62.300 0.062 0.000 0.980 93 V CB 2.190 34.049 31.823 0.059 0.000 1.033 93 V HN 0.791 nan 8.190 nan 0.000 0.429 94 R N 1.345 121.914 120.500 0.114 0.000 2.599 94 R HA 0.655 4.994 4.340 -0.000 0.000 0.295 94 R C -1.996 174.452 176.300 0.247 0.000 0.963 94 R CA -0.346 55.842 56.100 0.146 0.000 0.883 94 R CB 2.477 32.824 30.300 0.077 0.000 1.171 94 R HN 0.918 nan 8.270 nan 0.000 0.450 95 W N 4.161 125.500 121.300 0.064 0.000 3.259 95 W HA 0.252 4.911 4.660 -0.000 0.000 0.331 95 W C -1.307 175.266 176.519 0.090 0.000 1.144 95 W CA -0.352 57.030 57.345 0.062 0.000 1.227 95 W CB 1.362 30.843 29.460 0.035 0.000 1.371 95 W HN 0.510 nan 8.180 nan 0.000 0.491 96 E N 4.907 124.608 120.200 -0.831 0.000 2.367 96 E HA 0.433 4.782 4.350 -0.000 0.000 0.273 96 E C -0.914 174.896 176.600 -1.318 0.000 0.903 96 E CA -0.686 55.199 56.400 -0.859 0.000 0.764 96 E CB 2.093 31.597 29.700 -0.327 0.000 1.252 96 E HN 0.571 nan 8.360 nan 0.000 0.446 97 N N 1.638 119.754 118.700 -0.973 0.000 3.117 97 N HA 0.234 4.973 4.740 -0.000 0.000 0.332 97 N C 0.334 175.604 175.510 -0.399 0.000 1.385 97 N CA -0.518 52.174 53.050 -0.597 0.000 0.683 97 N CB 0.065 38.331 38.487 -0.368 0.000 1.272 97 N HN 0.296 nan 8.380 nan 0.000 0.522 98 K N -0.885 119.361 120.400 -0.256 0.000 2.367 98 K HA 0.287 4.607 4.320 -0.000 0.000 0.194 98 K C 1.094 177.581 176.600 -0.188 0.000 1.027 98 K CA 0.463 56.626 56.287 -0.207 0.000 1.075 98 K CB 0.217 32.640 32.500 -0.128 0.000 0.845 98 K HN 0.538 nan 8.250 nan 0.000 0.529 99 T N -0.496 113.955 114.554 -0.172 0.000 3.033 99 T HA 0.234 4.583 4.350 -0.000 0.000 0.248 99 T C 0.296 174.873 174.700 -0.205 0.000 1.040 99 T CA 0.348 62.381 62.100 -0.111 0.000 1.133 99 T CB 0.302 69.183 68.868 0.022 0.000 0.895 99 T HN -0.048 nan 8.240 nan 0.000 0.465 100 M N 0.855 120.300 119.600 -0.259 0.000 2.322 100 M HA 0.398 4.878 4.480 -0.000 0.000 0.286 100 M C -2.052 174.083 176.300 -0.274 0.000 1.111 100 M CA -1.240 53.921 55.300 -0.232 0.000 0.941 100 M CB 1.782 34.347 32.600 -0.059 0.000 1.671 100 M HN 0.048 nan 8.290 nan 0.000 0.470 101 Y N 1.902 122.135 120.300 -0.112 0.000 2.377 101 Y HA 0.342 4.892 4.550 -0.000 0.000 0.330 101 Y C 0.582 176.492 175.900 0.017 0.000 1.108 101 Y CA 0.072 58.125 58.100 -0.079 0.000 1.308 101 Y CB 0.906 39.321 38.460 -0.075 0.000 1.216 101 Y HN 0.659 nan 8.280 nan 0.000 0.518 102 C N 6.278 125.740 119.300 0.271 0.000 2.563 102 C HA 0.887 5.347 4.460 -0.000 0.000 0.314 102 C C -0.969 174.170 174.990 0.248 0.000 1.199 102 C CA -0.845 58.349 59.018 0.293 0.000 1.564 102 C CB -0.496 27.517 27.740 0.455 0.000 2.173 102 C HN 0.752 nan 8.230 nan 0.000 0.485 103 I N 4.308 124.991 120.570 0.188 0.000 2.627 103 I HA 0.693 4.863 4.170 -0.000 0.000 0.288 103 I C -0.936 175.253 176.117 0.121 0.000 1.202 103 I CA -0.455 60.925 61.300 0.134 0.000 1.050 103 I CB 1.472 39.523 38.000 0.085 0.000 1.264 103 I HN 0.272 nan 8.210 nan 0.000 0.429 104 V N 3.749 123.728 119.914 0.108 0.000 2.841 104 V HA 0.856 4.976 4.120 -0.000 0.000 0.310 104 V C -0.247 175.895 176.094 0.079 0.000 1.090 104 V CA -0.319 62.039 62.300 0.096 0.000 0.930 104 V CB 2.411 34.284 31.823 0.084 0.000 1.014 104 V HN 0.977 nan 8.190 nan 0.000 0.425 105 S N 2.512 118.267 115.700 0.092 0.000 2.564 105 S HA 0.942 5.412 4.470 -0.000 0.000 0.274 105 S C -1.290 173.365 174.600 0.092 0.000 1.124 105 S CA -0.774 57.460 58.200 0.058 0.000 0.869 105 S CB 2.134 65.380 63.200 0.076 0.000 1.105 105 S HN 0.577 nan 8.310 nan 0.000 0.472 106 V N 1.272 121.181 119.914 -0.008 0.000 2.925 106 V HA 0.631 4.751 4.120 -0.000 0.000 0.311 106 V C -1.656 174.418 176.094 -0.034 0.000 1.104 106 V CA -0.710 61.662 62.300 0.121 0.000 0.954 106 V CB 1.712 33.632 31.823 0.160 0.000 1.022 106 V HN 0.928 nan 8.190 nan 0.000 0.427 107 F N 1.385 121.470 119.950 0.225 0.000 2.477 107 F HA 0.743 5.270 4.527 -0.000 0.000 0.335 107 F C 0.741 176.629 175.800 0.146 0.000 1.130 107 F CA -0.455 57.661 58.000 0.195 0.000 0.948 107 F CB 2.198 41.295 39.000 0.162 0.000 1.154 107 F HN 0.621 nan 8.300 nan 0.000 0.439 108 G N 3.701 112.537 108.800 0.060 0.000 2.371 108 G HA2 0.720 4.680 3.960 -0.000 0.000 0.326 108 G HA3 0.720 4.680 3.960 -0.000 0.000 0.326 108 G C -1.264 173.541 174.900 -0.158 0.000 1.127 108 G CA -0.379 44.586 45.100 -0.225 0.000 0.885 108 G HN 0.384 nan 8.290 nan 0.000 0.477 109 L N 0.584 121.808 121.223 0.002 0.000 2.251 109 L HA 0.833 5.173 4.340 -0.000 0.000 0.244 109 L C 0.736 177.676 176.870 0.116 0.000 1.095 109 L CA -1.019 53.869 54.840 0.081 0.000 0.910 109 L CB 0.815 42.952 42.059 0.130 0.000 1.516 109 L HN 0.686 nan 8.230 nan 0.000 0.429 110 A N -0.516 122.315 122.820 0.017 0.000 2.250 110 A HA 0.730 5.050 4.320 -0.000 0.000 0.283 110 A C 0.180 177.707 177.584 -0.094 0.000 1.206 110 A CA -0.369 51.623 52.037 -0.074 0.000 0.840 110 A CB 0.140 19.097 19.000 -0.071 0.000 1.220 110 A HN 0.669 nan 8.150 nan 0.000 0.505 111 V N 0.000 119.835 119.914 -0.132 0.000 2.409 111 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 111 V CA 0.000 62.245 62.300 -0.091 0.000 1.235 111 V CB 0.000 31.791 31.823 -0.053 0.000 1.184 111 V HN 0.000 nan 8.190 nan 0.000 0.556