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 2pg1_1_F DATA FIRST_RESID 9 DATA SEQUENCE QFIVDDVSKT IKEAIETTIG GNAYQHDKVN NWTGQVVENC LTVLTKEQKP DATA SEQUENCE YKYIVTAXIX QKNGAGLHTA SSCYWNNDTD GSCTVRWENK TXYCIVSVFG 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 0.000 175.903 176.000 -0.162 0.000 1.003 9 Q CA 0.000 55.776 55.803 -0.045 0.000 1.022 9 Q CB 0.000 nan 28.738 nan 0.000 1.108 10 F N 1.735 121.590 119.950 -0.158 0.000 2.332 10 F HA 0.719 5.233 4.527 -0.021 0.000 0.368 10 F C -0.594 175.167 175.800 -0.065 0.000 1.110 10 F CA -1.696 56.227 58.000 -0.127 0.000 1.087 10 F CB 0.950 39.939 39.000 -0.019 0.000 1.235 10 F HN 0.095 nan 8.300 nan 0.000 0.470 11 I N 7.422 127.776 120.570 -0.359 0.000 2.301 11 I HA 0.082 4.240 4.170 -0.020 0.000 0.292 11 I C 0.948 176.880 176.117 -0.308 0.000 1.046 11 I CA 0.134 61.298 61.300 -0.226 0.000 1.282 11 I CB 1.237 39.122 38.000 -0.190 0.000 1.409 11 I HN 0.574 nan 8.210 nan 0.000 0.484 12 V N 5.865 125.741 119.914 -0.064 0.000 2.407 12 V HA -0.222 3.886 4.120 -0.020 0.000 0.248 12 V C 1.716 177.779 176.094 -0.051 0.000 1.055 12 V CA 2.086 64.393 62.300 0.011 0.000 1.049 12 V CB -0.153 31.752 31.823 0.136 0.000 0.662 12 V HN 0.801 nan 8.190 nan 0.000 0.455 13 D N -0.146 120.222 120.400 -0.053 0.000 2.178 13 D HA -0.157 4.471 4.640 -0.020 0.000 0.201 13 D C 1.775 178.024 176.300 -0.084 0.000 0.980 13 D CA 1.742 55.712 54.000 -0.050 0.000 0.842 13 D CB -0.176 40.601 40.800 -0.039 0.000 0.948 13 D HN 0.590 nan 8.370 nan 0.000 0.472 14 D N -0.067 120.252 120.400 -0.135 0.000 2.078 14 D HA -0.142 4.486 4.640 -0.020 0.000 0.193 14 D C 2.326 178.525 176.300 -0.168 0.000 0.990 14 D CA 1.721 55.626 54.000 -0.159 0.000 0.827 14 D CB -0.074 40.598 40.800 -0.213 0.000 0.975 14 D HN 0.138 nan 8.370 nan 0.000 0.451 15 V N -1.090 118.685 119.914 -0.233 0.000 2.407 15 V HA -0.227 3.881 4.120 -0.020 0.000 0.248 15 V C 2.180 178.216 176.094 -0.096 0.000 1.055 15 V CA 2.174 64.359 62.300 -0.191 0.000 1.049 15 V CB -0.914 30.776 31.823 -0.222 0.000 0.662 15 V HN 0.164 nan 8.190 nan 0.000 0.455 16 S N 0.142 115.804 115.700 -0.064 0.000 2.370 16 S HA -0.312 4.146 4.470 -0.020 0.000 0.226 16 S C 2.186 176.767 174.600 -0.033 0.000 1.033 16 S CA 2.273 60.457 58.200 -0.027 0.000 1.011 16 S CB -0.537 62.659 63.200 -0.007 0.000 0.852 16 S HN 0.776 nan 8.310 nan 0.000 0.457 17 K N -0.313 120.058 120.400 -0.048 0.000 2.057 17 K HA -0.080 4.228 4.320 -0.020 0.000 0.207 17 K C 2.106 178.671 176.600 -0.057 0.000 1.049 17 K CA 1.760 58.020 56.287 -0.045 0.000 0.931 17 K CB -0.471 31.998 32.500 -0.052 0.000 0.714 17 K HN 0.389 nan 8.250 nan 0.000 0.440 18 T N 1.997 116.504 114.554 -0.078 0.000 2.708 18 T HA -0.129 4.209 4.350 -0.020 0.000 0.266 18 T C 1.778 176.429 174.700 -0.082 0.000 1.037 18 T CA 1.239 63.287 62.100 -0.087 0.000 1.146 18 T CB -0.091 68.709 68.868 -0.113 0.000 0.865 18 T HN 0.097 nan 8.240 nan 0.000 0.435 19 I N 1.694 122.220 120.570 -0.072 0.000 2.099 19 I HA -0.163 3.995 4.170 -0.020 0.000 0.239 19 I C 2.332 178.397 176.117 -0.087 0.000 1.066 19 I CA 1.607 62.864 61.300 -0.071 0.000 1.324 19 I CB -1.169 36.805 38.000 -0.044 0.000 1.037 19 I HN 0.306 nan 8.210 nan 0.000 0.401 20 K N 0.568 120.935 120.400 -0.054 0.000 2.074 20 K HA -0.227 4.081 4.320 -0.020 0.000 0.209 20 K C 1.976 178.526 176.600 -0.083 0.000 1.048 20 K CA 1.673 57.934 56.287 -0.042 0.000 0.926 20 K CB -0.240 32.276 32.500 0.026 0.000 0.713 20 K HN 0.469 nan 8.250 nan 0.000 0.444 21 E N 0.516 120.673 120.200 -0.072 0.000 2.051 21 E HA -0.179 4.159 4.350 -0.020 0.000 0.192 21 E C 2.147 178.676 176.600 -0.119 0.000 0.991 21 E CA 1.018 57.371 56.400 -0.079 0.000 0.799 21 E CB -0.154 29.507 29.700 -0.065 0.000 0.748 21 E HN 0.347 nan 8.360 nan 0.000 0.449 22 A N 1.517 124.261 122.820 -0.126 0.000 1.940 22 A HA -0.195 4.113 4.320 -0.020 0.000 0.219 22 A C 2.123 179.576 177.584 -0.220 0.000 1.176 22 A CA 1.166 53.117 52.037 -0.143 0.000 0.631 22 A CB -0.459 18.470 19.000 -0.117 0.000 0.814 22 A HN 0.118 nan 8.150 nan 0.000 0.446 23 I N -0.393 120.000 120.570 -0.295 0.000 2.142 23 I HA -0.180 3.978 4.170 -0.020 0.000 0.240 23 I C 2.399 178.181 176.117 -0.557 0.000 1.078 23 I CA 1.804 62.790 61.300 -0.524 0.000 1.343 23 I CB -1.674 35.840 38.000 -0.810 0.000 1.046 23 I HN 0.310 nan 8.210 nan 0.000 0.405 24 E N 1.031 121.006 120.200 -0.374 0.000 2.058 24 E HA -0.171 4.167 4.350 -0.020 0.000 0.194 24 E C 2.200 178.679 176.600 -0.202 0.000 0.997 24 E CA 2.062 58.332 56.400 -0.216 0.000 0.801 24 E CB -0.274 29.390 29.700 -0.060 0.000 0.746 24 E HN 0.391 nan 8.360 nan 0.000 0.450 25 T N -0.525 113.923 114.554 -0.177 0.000 2.759 25 T HA -0.146 4.192 4.350 -0.020 0.000 0.269 25 T C 1.744 176.326 174.700 -0.196 0.000 1.042 25 T CA 1.798 63.809 62.100 -0.148 0.000 1.140 25 T CB -0.382 68.416 68.868 -0.115 0.000 0.864 25 T HN 0.217 nan 8.240 nan 0.000 0.455 26 T N 1.714 116.103 114.554 -0.275 0.000 2.953 26 T HA 0.224 4.562 4.350 -0.020 0.000 0.247 26 T C 1.940 176.240 174.700 -0.667 0.000 1.029 26 T CA 0.818 62.702 62.100 -0.360 0.000 1.144 26 T CB -0.061 68.635 68.868 -0.287 0.000 0.870 26 T HN 0.616 nan 8.240 nan 0.000 0.446 27 I N -1.023 119.127 120.570 -0.700 0.000 4.288 27 I HA 0.476 4.634 4.170 -0.020 0.000 0.331 27 I C 1.123 176.953 176.117 -0.478 0.000 1.322 27 I CA -0.605 60.164 61.300 -0.884 0.000 1.149 27 I CB -0.242 37.264 38.000 -0.824 0.000 1.112 27 I HN 0.023 nan 8.210 nan 0.000 0.403 28 G N 1.888 110.487 108.800 -0.336 0.000 2.192 28 G HA2 0.322 4.270 3.960 -0.020 0.000 0.258 28 G HA3 0.322 4.270 3.960 -0.020 0.000 0.258 28 G C 1.046 175.931 174.900 -0.025 0.000 1.185 28 G CA 0.587 45.667 45.100 -0.032 0.000 0.976 28 G HN 0.901 nan 8.290 nan 0.000 0.446 29 G N 1.785 110.620 108.800 0.058 0.000 2.132 29 G HA2 -0.230 3.718 3.960 -0.020 0.000 0.228 29 G HA3 -0.230 3.718 3.960 -0.020 0.000 0.228 29 G C 0.085 174.981 174.900 -0.008 0.000 1.000 29 G CA 0.192 45.303 45.100 0.019 0.000 0.693 29 G HN 0.972 nan 8.290 nan 0.000 0.515 30 N N -0.437 118.243 118.700 -0.033 0.000 2.509 30 N HA 0.845 5.573 4.740 -0.020 0.000 0.280 30 N C -0.084 175.475 175.510 0.082 0.000 1.306 30 N CA 0.051 53.096 53.050 -0.008 0.000 0.782 30 N CB 1.665 40.060 38.487 -0.153 0.000 1.493 30 N HN 0.733 nan 8.380 nan 0.000 0.498 31 A N -0.127 122.804 122.820 0.185 0.000 2.330 31 A HA 0.481 4.789 4.320 -0.020 0.000 0.329 31 A C -1.303 176.500 177.584 0.364 0.000 1.135 31 A CA -0.536 51.639 52.037 0.231 0.000 0.817 31 A CB 0.294 19.396 19.000 0.169 0.000 1.269 31 A HN 0.701 nan 8.150 nan 0.000 0.469 32 Y N 0.669 121.117 120.300 0.247 0.000 2.810 32 Y HA 0.215 4.752 4.550 -0.022 0.000 0.332 32 Y C 0.220 176.217 175.900 0.162 0.000 1.243 32 Y CA 1.522 59.776 58.100 0.256 0.000 1.537 32 Y CB 0.270 38.828 38.460 0.163 0.000 1.265 32 Y HN 0.617 nan 8.280 nan 0.000 0.572 33 Q N 5.279 124.680 119.800 -0.664 0.000 2.650 33 Q HA 0.071 4.399 4.340 -0.020 0.000 0.239 33 Q C 0.213 175.772 176.000 -0.735 0.000 0.893 33 Q CA -0.555 54.960 55.803 -0.480 0.000 0.755 33 Q CB 0.930 29.500 28.738 -0.279 0.000 1.349 33 Q HN 0.974 nan 8.270 nan 0.000 0.461 34 H N 2.862 121.545 119.070 -0.645 0.000 2.280 34 H HA -0.262 4.281 4.556 -0.021 0.000 0.284 34 H C 0.635 175.756 175.328 -0.344 0.000 1.108 34 H CA 2.945 58.773 56.048 -0.367 0.000 1.163 34 H CB 0.283 30.022 29.762 -0.038 0.000 1.358 34 H HN 0.746 nan 8.280 nan 0.000 0.505 35 D N -0.541 119.538 120.400 -0.534 0.000 2.494 35 D HA 0.077 4.705 4.640 -0.020 0.000 0.249 35 D C 0.835 176.827 176.300 -0.513 0.000 1.223 35 D CA 0.202 53.872 54.000 -0.549 0.000 0.865 35 D CB 0.022 40.666 40.800 -0.260 0.000 0.974 35 D HN 0.528 nan 8.370 nan 0.000 0.491 36 K N -0.891 119.081 120.400 -0.712 0.000 2.598 36 K HA 0.072 4.380 4.320 -0.020 0.000 0.214 36 K C 1.303 177.094 176.600 -1.348 0.000 1.575 36 K CA 0.052 55.770 56.287 -0.950 0.000 1.042 36 K CB 0.872 32.753 32.500 -1.032 0.000 1.338 36 K HN 0.003 nan 8.250 nan 0.000 0.590 37 V N 2.102 121.390 119.914 -1.042 0.000 2.427 37 V HA -0.207 3.901 4.120 -0.020 0.000 0.248 37 V C 1.740 177.663 176.094 -0.286 0.000 1.051 37 V CA 1.677 63.614 62.300 -0.605 0.000 1.048 37 V CB -0.483 31.159 31.823 -0.302 0.000 0.666 37 V HN 0.283 nan 8.190 nan 0.000 0.456 38 N N 0.878 119.393 118.700 -0.308 0.000 2.223 38 N HA -0.165 4.563 4.740 -0.020 0.000 0.185 38 N C 1.778 177.213 175.510 -0.124 0.000 1.016 38 N CA 1.640 54.593 53.050 -0.162 0.000 0.863 38 N CB -0.550 37.835 38.487 -0.169 0.000 0.983 38 N HN 0.631 nan 8.380 nan 0.000 0.429 39 N N -0.112 118.458 118.700 -0.217 0.000 2.216 39 N HA -0.112 4.616 4.740 -0.020 0.000 0.183 39 N C 1.458 176.997 175.510 0.047 0.000 1.017 39 N CA 1.038 54.018 53.050 -0.116 0.000 0.861 39 N CB -0.149 38.229 38.487 -0.182 0.000 0.986 39 N HN 0.167 nan 8.380 nan 0.000 0.428 40 W N 1.098 122.357 121.300 -0.067 0.000 2.379 40 W HA -0.026 4.627 4.660 -0.012 0.000 0.307 40 W C 2.596 179.083 176.519 -0.054 0.000 1.200 40 W CA 1.952 59.258 57.345 -0.065 0.000 1.297 40 W CB -1.672 27.744 29.460 -0.073 0.000 1.140 40 W HN 0.256 nan 8.180 nan 0.000 0.507 41 T N -2.132 112.540 114.554 0.196 0.000 2.759 41 T HA -0.097 4.241 4.350 -0.020 0.000 0.269 41 T C 2.100 176.845 174.700 0.075 0.000 1.042 41 T CA 1.860 64.029 62.100 0.115 0.000 1.140 41 T CB -1.055 67.870 68.868 0.096 0.000 0.864 41 T HN 0.100 nan 8.240 nan 0.000 0.455 42 G N 0.983 109.822 108.800 0.065 0.000 2.418 42 G HA2 -0.173 3.775 3.960 -0.020 0.000 0.217 42 G HA3 -0.173 3.775 3.960 -0.020 0.000 0.217 42 G C 1.675 176.600 174.900 0.042 0.000 1.158 42 G CA 0.738 45.864 45.100 0.044 0.000 0.771 42 G HN 0.614 nan 8.290 nan 0.000 0.545 43 Q N -0.153 119.681 119.800 0.057 0.000 2.020 43 Q HA -0.072 4.256 4.340 -0.020 0.000 0.202 43 Q C 2.876 178.880 176.000 0.007 0.000 0.982 43 Q CA 1.504 57.329 55.803 0.037 0.000 0.838 43 Q CB -0.384 28.390 28.738 0.060 0.000 0.899 43 Q HN 0.363 nan 8.270 nan 0.000 0.423 44 V N 0.648 120.562 119.914 0.001 0.000 2.380 44 V HA -0.258 3.850 4.120 -0.020 0.000 0.251 44 V C 2.274 178.357 176.094 -0.017 0.000 1.063 44 V CA 1.583 63.861 62.300 -0.036 0.000 1.055 44 V CB -0.621 31.172 31.823 -0.050 0.000 0.657 44 V HN 0.189 nan 8.190 nan 0.000 0.455 45 V N -0.408 119.513 119.914 0.010 0.000 2.307 45 V HA -0.164 3.944 4.120 -0.020 0.000 0.245 45 V C 2.600 178.702 176.094 0.013 0.000 1.045 45 V CA 1.759 64.072 62.300 0.022 0.000 1.024 45 V CB -0.599 31.249 31.823 0.042 0.000 0.651 45 V HN 0.529 nan 8.190 nan 0.000 0.449 46 E N 0.247 120.454 120.200 0.011 0.000 2.051 46 E HA -0.197 4.141 4.350 -0.020 0.000 0.192 46 E C 2.133 178.726 176.600 -0.012 0.000 0.991 46 E CA 1.026 57.429 56.400 0.006 0.000 0.799 46 E CB -0.726 28.979 29.700 0.008 0.000 0.748 46 E HN 0.551 nan 8.360 nan 0.000 0.449 47 N N 1.073 119.760 118.700 -0.023 0.000 2.007 47 N HA -0.166 4.562 4.740 -0.020 0.000 0.197 47 N C 2.006 177.484 175.510 -0.054 0.000 1.050 47 N CA 1.856 54.882 53.050 -0.041 0.000 0.856 47 N CB -0.454 38.000 38.487 -0.054 0.000 1.050 47 N HN 0.158 nan 8.380 nan 0.000 0.423 48 C N 0.570 119.836 119.300 -0.056 0.000 2.398 48 C HA -0.109 4.339 4.460 -0.020 0.000 0.276 48 C C 2.840 177.776 174.990 -0.089 0.000 1.222 48 C CA 0.182 59.156 59.018 -0.074 0.000 1.746 48 C CB -1.365 26.341 27.740 -0.057 0.000 2.039 48 C HN 0.468 nan 8.230 nan 0.000 0.470 49 L N 0.697 121.890 121.223 -0.050 0.000 2.083 49 L HA -0.107 4.221 4.340 -0.020 0.000 0.209 49 L C 2.589 179.426 176.870 -0.054 0.000 1.083 49 L CA 1.972 56.787 54.840 -0.043 0.000 0.752 49 L CB -1.141 40.927 42.059 0.016 0.000 0.899 49 L HN 0.333 nan 8.230 nan 0.000 0.433 50 T N -1.424 113.104 114.554 -0.043 0.000 2.674 50 T HA -0.158 4.180 4.350 -0.020 0.000 0.265 50 T C 1.971 176.635 174.700 -0.061 0.000 1.039 50 T CA 1.684 63.762 62.100 -0.036 0.000 1.150 50 T CB -0.306 68.545 68.868 -0.029 0.000 0.864 50 T HN 0.145 nan 8.240 nan 0.000 0.427 51 V N 1.621 121.485 119.914 -0.083 0.000 2.332 51 V HA -0.143 3.965 4.120 -0.020 0.000 0.248 51 V C 2.482 178.489 176.094 -0.145 0.000 1.055 51 V CA 1.553 63.792 62.300 -0.101 0.000 1.038 51 V CB -0.742 31.016 31.823 -0.108 0.000 0.651 51 V HN 0.422 nan 8.190 nan 0.000 0.450 52 L N 0.535 121.623 121.223 -0.225 0.000 2.141 52 L HA -0.131 4.197 4.340 -0.020 0.000 0.209 52 L C 2.644 179.361 176.870 -0.255 0.000 1.094 52 L CA 1.915 56.514 54.840 -0.401 0.000 0.763 52 L CB -0.839 40.746 42.059 -0.790 0.000 0.908 52 L HN 0.592 nan 8.230 nan 0.000 0.437 53 T N -4.140 110.353 114.554 -0.102 0.000 3.067 53 T HA -0.042 4.296 4.350 -0.020 0.000 0.261 53 T C 1.735 176.458 174.700 0.039 0.000 1.110 53 T CA 0.178 62.304 62.100 0.043 0.000 1.113 53 T CB 0.011 68.922 68.868 0.071 0.000 0.917 53 T HN 0.181 nan 8.240 nan 0.000 0.499 54 K N 1.277 121.674 120.400 -0.005 0.000 1.987 54 K HA -0.082 4.226 4.320 -0.020 0.000 0.216 54 K C 1.713 178.320 176.600 0.012 0.000 1.051 54 K CA 1.378 57.664 56.287 -0.001 0.000 0.942 54 K CB -0.222 32.265 32.500 -0.022 0.000 0.722 54 K HN 0.257 nan 8.250 nan 0.000 0.444 55 E N 2.438 122.639 120.200 0.002 0.000 3.603 55 E HA -0.125 4.213 4.350 -0.020 0.000 0.281 55 E C -0.572 176.055 176.600 0.044 0.000 1.407 55 E CA 0.185 56.590 56.400 0.008 0.000 1.463 55 E CB -0.636 29.054 29.700 -0.016 0.000 1.211 55 E HN 0.161 nan 8.360 nan 0.000 0.440 56 Q N 1.342 121.175 119.800 0.055 0.000 2.804 56 Q HA -0.191 4.137 4.340 -0.020 0.000 0.277 56 Q C -0.555 175.497 176.000 0.087 0.000 1.068 56 Q CA 0.926 56.776 55.803 0.077 0.000 1.155 56 Q CB -0.323 28.449 28.738 0.056 0.000 1.305 56 Q HN 0.130 nan 8.270 nan 0.000 0.406 57 K N 2.110 122.584 120.400 0.124 0.000 2.090 57 K HA 0.243 4.551 4.320 -0.020 0.000 0.250 57 K C -1.729 174.980 176.600 0.181 0.000 1.004 57 K CA -1.701 54.667 56.287 0.134 0.000 0.919 57 K CB 0.622 33.179 32.500 0.095 0.000 1.045 57 K HN 0.192 nan 8.250 nan 0.000 0.471 58 P HA -0.013 nan 4.420 nan 0.000 0.258 58 P C -1.128 176.235 177.300 0.106 0.000 1.559 58 P CA 0.356 63.534 63.100 0.131 0.000 0.855 58 P CB 0.006 31.757 31.700 0.086 0.000 1.594 59 Y N 0.585 120.828 120.300 -0.095 0.000 2.419 59 Y HA 0.402 4.940 4.550 -0.020 0.000 0.328 59 Y C 1.119 176.814 175.900 -0.342 0.000 1.162 59 Y CA -0.652 57.299 58.100 -0.249 0.000 1.174 59 Y CB 1.705 39.937 38.460 -0.381 0.000 1.228 59 Y HN -0.228 nan 8.280 nan 0.000 0.473 60 K N 2.253 122.497 120.400 -0.261 0.000 2.164 60 K HA 0.505 4.813 4.320 -0.020 0.000 0.258 60 K C -1.774 174.672 176.600 -0.256 0.000 0.951 60 K CA -0.804 55.383 56.287 -0.166 0.000 0.844 60 K CB 1.573 34.031 32.500 -0.071 0.000 1.099 60 K HN 0.484 nan 8.250 nan 0.000 0.435 61 Y N 1.213 121.626 120.300 0.188 0.000 2.462 61 Y HA 0.489 5.027 4.550 -0.019 0.000 0.346 61 Y C -0.154 175.864 175.900 0.197 0.000 0.976 61 Y CA -0.877 57.357 58.100 0.223 0.000 1.044 61 Y CB 1.549 40.133 38.460 0.206 0.000 1.230 61 Y HN 0.309 nan 8.280 nan 0.000 0.455 62 I N 3.392 124.220 120.570 0.430 0.000 2.447 62 I HA 0.494 4.652 4.170 -0.020 0.000 0.287 62 I C -1.281 175.064 176.117 0.381 0.000 1.023 62 I CA -0.917 60.590 61.300 0.345 0.000 1.083 62 I CB 1.718 39.895 38.000 0.295 0.000 1.245 62 I HN 0.228 nan 8.210 nan 0.000 0.434 63 V N 4.544 124.611 119.914 0.256 0.000 2.444 63 V HA 0.535 4.643 4.120 -0.020 0.000 0.294 63 V C -0.045 176.145 176.094 0.161 0.000 1.022 63 V CA -0.468 61.947 62.300 0.192 0.000 0.850 63 V CB 2.017 33.912 31.823 0.121 0.000 0.992 63 V HN 0.840 nan 8.190 nan 0.000 0.426 64 T N 1.966 116.618 114.554 0.162 0.000 2.861 64 T HA 0.936 5.274 4.350 -0.020 0.000 0.287 64 T C -0.392 174.367 174.700 0.098 0.000 1.003 64 T CA -0.276 61.905 62.100 0.135 0.000 0.977 64 T CB 2.158 71.128 68.868 0.171 0.000 0.996 64 T HN 1.076 nan 8.240 nan 0.000 0.448 70 K N 2.642 122.926 120.400 -0.195 0.000 2.436 70 K HA 0.051 4.359 4.320 -0.020 0.000 0.282 70 K C -0.001 176.530 176.600 -0.115 0.000 1.044 70 K CA 0.562 56.722 56.287 -0.212 0.000 1.028 70 K CB 0.263 32.551 32.500 -0.353 0.000 0.919 70 K HN 0.511 nan 8.250 nan 0.000 0.474 71 N N 1.571 120.247 118.700 -0.039 0.000 2.423 71 N HA 0.092 4.820 4.740 -0.020 0.000 0.262 71 N C 0.199 175.716 175.510 0.011 0.000 1.467 71 N CA 0.628 53.660 53.050 -0.029 0.000 0.847 71 N CB 0.616 39.073 38.487 -0.051 0.000 1.394 71 N HN 0.695 nan 8.380 nan 0.000 0.495 72 G N -0.182 108.642 108.800 0.041 0.000 2.186 72 G HA2 -0.251 3.697 3.960 -0.020 0.000 0.266 72 G HA3 -0.251 3.697 3.960 -0.020 0.000 0.266 72 G C 0.462 175.400 174.900 0.063 0.000 0.982 72 G CA 0.580 45.714 45.100 0.056 0.000 0.670 72 G HN 0.804 nan 8.290 nan 0.000 0.533 73 A N -0.079 122.784 122.820 0.072 0.000 2.351 73 A HA 0.741 5.049 4.320 -0.020 0.000 0.257 73 A C 1.051 178.678 177.584 0.071 0.000 1.087 73 A CA 0.681 52.754 52.037 0.061 0.000 0.798 73 A CB 0.654 19.685 19.000 0.051 0.000 1.033 73 A HN 1.668 nan 8.150 nan 0.000 0.488 74 G N -0.798 108.029 108.800 0.046 0.000 2.448 74 G HA2 0.536 4.484 3.960 -0.020 0.000 0.285 74 G HA3 0.536 4.484 3.960 -0.020 0.000 0.285 74 G C -1.014 173.903 174.900 0.028 0.000 1.176 74 G CA -0.233 44.886 45.100 0.032 0.000 0.852 74 G HN 1.073 nan 8.290 nan 0.000 0.530 75 L N 1.087 122.309 121.223 -0.001 0.000 2.505 75 L HA 0.550 4.878 4.340 -0.020 0.000 0.266 75 L C -1.373 175.504 176.870 0.012 0.000 0.954 75 L CA -0.752 54.089 54.840 0.002 0.000 0.852 75 L CB 2.154 44.185 42.059 -0.047 0.000 1.282 75 L HN 0.671 nan 8.230 nan 0.000 0.403 76 H N 2.570 121.624 119.070 -0.027 0.000 2.771 76 H HA 0.732 5.278 4.556 -0.017 0.000 0.361 76 H C -1.412 173.913 175.328 -0.005 0.000 1.108 76 H CA 0.265 56.299 56.048 -0.023 0.000 1.201 76 H CB 2.025 31.776 29.762 -0.017 0.000 1.681 76 H HN 0.795 nan 8.280 nan 0.000 0.534 77 T N 1.565 116.128 114.554 0.015 0.000 2.916 77 T HA 0.880 5.218 4.350 -0.020 0.000 0.292 77 T C -0.863 173.921 174.700 0.140 0.000 1.055 77 T CA -0.700 61.460 62.100 0.100 0.000 1.009 77 T CB 2.145 71.032 68.868 0.032 0.000 1.118 77 T HN 0.707 nan 8.240 nan 0.000 0.497 78 A N 1.321 124.222 122.820 0.135 0.000 2.574 78 A HA 0.909 5.217 4.320 -0.020 0.000 0.297 78 A C -0.399 177.233 177.584 0.080 0.000 1.062 78 A CA -0.570 51.538 52.037 0.118 0.000 0.686 78 A CB 1.420 20.497 19.000 0.129 0.000 1.285 78 A HN 1.964 nan 8.150 nan 0.000 0.403 79 S N 0.034 115.777 115.700 0.070 0.000 2.565 79 S HA 0.922 5.380 4.470 -0.020 0.000 0.269 79 S C -0.617 173.986 174.600 0.005 0.000 1.153 79 S CA -0.089 58.142 58.200 0.051 0.000 0.835 79 S CB 1.498 64.796 63.200 0.163 0.000 1.122 79 S HN 2.072 nan 8.310 nan 0.000 0.462 80 S N -0.693 114.951 115.700 -0.093 0.000 2.636 80 S HA 0.811 5.269 4.470 -0.020 0.000 0.266 80 S C -1.490 172.899 174.600 -0.353 0.000 1.147 80 S CA -0.426 57.668 58.200 -0.177 0.000 0.815 80 S CB 0.678 63.807 63.200 -0.118 0.000 1.119 80 S HN 1.411 nan 8.310 nan 0.000 0.470 81 C N 1.084 120.070 119.300 -0.523 0.000 3.285 81 C HA 0.744 5.192 4.460 -0.020 0.000 0.320 81 C C -1.692 173.019 174.990 -0.466 0.000 1.411 81 C CA -0.858 57.755 59.018 -0.676 0.000 1.429 81 C CB 1.046 27.938 27.740 -1.414 0.000 1.812 81 C HN 0.878 nan 8.230 nan 0.000 0.454 82 Y N 2.506 122.553 120.300 -0.421 0.000 2.594 82 Y HA 0.605 5.143 4.550 -0.020 0.000 0.338 82 Y C -0.824 175.066 175.900 -0.016 0.000 1.019 82 Y CA -0.734 57.257 58.100 -0.182 0.000 1.306 82 Y CB 0.157 38.553 38.460 -0.107 0.000 1.094 82 Y HN 0.945 nan 8.280 nan 0.000 0.534 83 W N 2.502 123.601 121.300 -0.335 0.000 4.015 83 W HA 0.483 5.129 4.660 -0.023 0.000 0.390 83 W C -1.393 174.935 176.519 -0.318 0.000 1.178 83 W CA -1.514 55.644 57.345 -0.312 0.000 0.972 83 W CB 0.138 29.495 29.460 -0.172 0.000 1.819 83 W HN 0.246 nan 8.180 nan 0.000 0.630 84 N N 2.005 120.689 118.700 -0.028 0.000 2.527 84 N HA 0.109 4.837 4.740 -0.020 0.000 0.236 84 N C 0.310 175.605 175.510 -0.358 0.000 0.999 84 N CA -0.056 52.887 53.050 -0.177 0.000 0.935 84 N CB 0.276 38.639 38.487 -0.206 0.000 1.132 84 N HN 0.391 nan 8.380 nan 0.000 0.511 85 N N 2.104 120.715 118.700 -0.148 0.000 2.443 85 N HA -0.114 4.614 4.740 -0.020 0.000 0.184 85 N C 0.129 175.536 175.510 -0.172 0.000 1.037 85 N CA 0.879 53.845 53.050 -0.140 0.000 0.896 85 N CB 0.366 38.891 38.487 0.063 0.000 0.959 85 N HN 0.633 nan 8.380 nan 0.000 0.442 86 D N -0.674 119.639 120.400 -0.145 0.000 2.333 86 D HA -0.002 4.626 4.640 -0.020 0.000 0.208 86 D C 1.628 177.861 176.300 -0.112 0.000 0.984 86 D CA 0.900 54.840 54.000 -0.099 0.000 0.873 86 D CB 0.492 41.255 40.800 -0.061 0.000 0.935 86 D HN 0.437 nan 8.370 nan 0.000 0.521 87 T N -2.564 111.874 114.554 -0.192 0.000 3.125 87 T HA 0.032 4.370 4.350 -0.020 0.000 0.252 87 T C 0.552 175.131 174.700 -0.200 0.000 0.981 87 T CA -0.370 61.652 62.100 -0.130 0.000 1.069 87 T CB 0.381 69.163 68.868 -0.143 0.000 1.091 87 T HN -0.238 nan 8.240 nan 0.000 0.460 88 D N 1.951 122.023 120.400 -0.547 0.000 2.345 88 D HA 0.592 5.220 4.640 -0.020 0.000 0.247 88 D C 0.332 175.849 176.300 -1.305 0.000 1.108 88 D CA 0.151 53.630 54.000 -0.869 0.000 0.894 88 D CB 1.439 41.610 40.800 -1.049 0.000 1.203 88 D HN 0.596 nan 8.370 nan 0.000 0.430 89 G N -0.599 107.498 108.800 -1.172 0.000 2.866 89 G HA2 0.685 4.633 3.960 -0.020 0.000 0.289 89 G HA3 0.685 4.633 3.960 -0.020 0.000 0.289 89 G C -1.232 173.133 174.900 -0.892 0.000 1.396 89 G CA -0.669 43.864 45.100 -0.945 0.000 0.848 89 G HN 0.590 nan 8.290 nan 0.000 0.515 90 S N -2.874 112.657 115.700 -0.282 0.000 2.587 90 S HA 0.607 5.065 4.470 -0.020 0.000 0.269 90 S C -1.510 173.159 174.600 0.115 0.000 1.154 90 S CA -0.648 57.500 58.200 -0.087 0.000 0.824 90 S CB 1.366 64.586 63.200 0.033 0.000 1.118 90 S HN 1.855 nan 8.310 nan 0.000 0.462 91 C N 2.013 121.329 119.300 0.027 0.000 2.551 91 C HA 0.822 5.270 4.460 -0.020 0.000 0.332 91 C C -0.657 174.294 174.990 -0.064 0.000 1.139 91 C CA 0.206 59.249 59.018 0.043 0.000 1.328 91 C CB 0.393 28.201 27.740 0.114 0.000 1.903 91 C HN 0.994 nan 8.230 nan 0.000 0.459 92 T N 4.911 119.443 114.554 -0.036 0.000 2.807 92 T HA 0.630 4.968 4.350 -0.020 0.000 0.279 92 T C -0.708 173.999 174.700 0.011 0.000 0.993 92 T CA -0.360 61.721 62.100 -0.032 0.000 0.970 92 T CB 1.543 70.401 68.868 -0.017 0.000 0.950 92 T HN 0.615 nan 8.240 nan 0.000 0.441 93 V N 4.319 124.248 119.914 0.025 0.000 2.487 93 V HA 0.472 4.580 4.120 -0.020 0.000 0.298 93 V C 0.039 176.192 176.094 0.098 0.000 1.028 93 V CA -1.053 61.283 62.300 0.060 0.000 0.860 93 V CB 1.736 33.596 31.823 0.061 0.000 0.991 93 V HN 0.748 nan 8.190 nan 0.000 0.427 94 R N 3.014 123.580 120.500 0.110 0.000 2.404 94 R HA 0.600 4.928 4.340 -0.020 0.000 0.291 94 R C -1.196 175.262 176.300 0.263 0.000 1.025 94 R CA -0.366 55.816 56.100 0.138 0.000 0.991 94 R CB 1.650 31.989 30.300 0.065 0.000 1.053 94 R HN 0.720 nan 8.270 nan 0.000 0.479 95 W N 1.487 122.827 121.300 0.066 0.000 3.137 95 W HA 0.244 4.903 4.660 -0.002 0.000 0.324 95 W C -1.504 175.095 176.519 0.132 0.000 1.253 95 W CA -0.328 57.060 57.345 0.071 0.000 1.183 95 W CB 1.692 31.177 29.460 0.043 0.000 1.424 95 W HN 0.748 nan 8.180 nan 0.000 0.566 96 E N 3.126 123.077 120.200 -0.414 0.000 2.388 96 E HA 0.407 4.745 4.350 -0.020 0.000 0.281 96 E C -1.470 174.626 176.600 -0.841 0.000 1.046 96 E CA -0.992 55.221 56.400 -0.312 0.000 0.825 96 E CB 1.917 31.631 29.700 0.023 0.000 1.243 96 E HN 0.471 nan 8.360 nan 0.000 0.438 97 N N 0.744 119.160 118.700 -0.474 0.000 3.387 97 N HA 0.273 5.001 4.740 -0.020 0.000 0.322 97 N C 0.178 175.567 175.510 -0.202 0.000 1.588 97 N CA -0.775 52.051 53.050 -0.374 0.000 0.778 97 N CB 0.667 39.021 38.487 -0.222 0.000 1.883 97 N HN 0.513 nan 8.380 nan 0.000 0.628 98 K N -0.310 120.017 120.400 -0.121 0.000 2.074 98 K HA -0.094 4.214 4.320 -0.020 0.000 0.209 98 K C 0.945 177.496 176.600 -0.081 0.000 1.048 98 K CA 2.218 58.453 56.287 -0.087 0.000 0.926 98 K CB -0.495 31.982 32.500 -0.039 0.000 0.713 98 K HN 0.837 nan 8.250 nan 0.000 0.444 102 C N 4.371 123.959 119.300 0.479 0.000 2.609 102 C HA 0.915 5.363 4.460 -0.020 0.000 0.313 102 C C -1.308 173.827 174.990 0.241 0.000 1.175 102 C CA -0.588 58.624 59.018 0.323 0.000 1.434 102 C CB 0.067 27.967 27.740 0.266 0.000 2.005 102 C HN 0.663 nan 8.230 nan 0.000 0.471 103 I N 5.702 126.364 120.570 0.152 0.000 2.512 103 I HA 0.506 4.664 4.170 -0.020 0.000 0.287 103 I C -0.731 175.431 176.117 0.075 0.000 1.069 103 I CA -0.445 60.919 61.300 0.107 0.000 1.056 103 I CB 1.938 39.986 38.000 0.081 0.000 1.229 103 I HN 0.332 nan 8.210 nan 0.000 0.429 104 V N 4.556 124.500 119.914 0.050 0.000 2.680 104 V HA 0.600 4.708 4.120 -0.020 0.000 0.309 104 V C -0.291 175.808 176.094 0.007 0.000 1.052 104 V CA -0.349 61.967 62.300 0.028 0.000 0.908 104 V CB 2.350 34.170 31.823 -0.004 0.000 1.001 104 V HN 0.774 nan 8.190 nan 0.000 0.431 105 S N 2.191 117.892 115.700 0.002 0.000 2.549 105 S HA 0.822 5.280 4.470 -0.020 0.000 0.280 105 S C -1.054 173.466 174.600 -0.133 0.000 1.109 105 S CA -0.593 57.541 58.200 -0.111 0.000 0.905 105 S CB 2.164 65.315 63.200 -0.081 0.000 1.081 105 S HN 0.459 nan 8.310 nan 0.000 0.477 106 V N 2.819 122.554 119.914 -0.299 0.000 2.709 106 V HA 0.641 4.749 4.120 -0.020 0.000 0.308 106 V C -1.602 174.318 176.094 -0.290 0.000 1.062 106 V CA -0.618 61.632 62.300 -0.085 0.000 0.901 106 V CB 1.538 33.421 31.823 0.100 0.000 1.003 106 V HN 0.840 nan 8.190 nan 0.000 0.425 107 F N 1.500 121.616 119.950 0.276 0.000 2.540 107 F HA 0.822 5.340 4.527 -0.016 0.000 0.317 107 F C 0.616 176.544 175.800 0.214 0.000 1.104 107 F CA -0.624 57.496 58.000 0.199 0.000 0.913 107 F CB 2.488 41.606 39.000 0.197 0.000 1.170 107 F HN 0.581 nan 8.300 nan 0.000 0.450 108 G N 2.938 111.765 108.800 0.045 0.000 2.609 108 G HA2 0.707 4.655 3.960 -0.020 0.000 0.308 108 G HA3 0.707 4.655 3.960 -0.020 0.000 0.308 108 G C -1.954 172.918 174.900 -0.047 0.000 1.369 108 G CA -0.590 44.559 45.100 0.083 0.000 0.958 108 G HN 0.407 nan 8.290 nan 0.000 0.499 109 L N 1.760 122.919 121.223 -0.106 0.000 2.385 109 L HA 0.722 5.050 4.340 -0.020 0.000 0.273 109 L C 0.744 177.202 176.870 -0.687 0.000 0.990 109 L CA -0.568 54.092 54.840 -0.299 0.000 0.821 109 L CB 1.734 43.730 42.059 -0.106 0.000 1.279 109 L HN 0.713 nan 8.230 nan 0.000 0.412 110 A N 2.167 124.345 122.820 -1.070 0.000 2.251 110 A HA 0.845 5.153 4.320 -0.020 0.000 0.278 110 A C 0.261 177.543 177.584 -0.503 0.000 1.206 110 A CA -0.222 51.088 52.037 -1.211 0.000 0.822 110 A CB 0.419 18.768 19.000 -1.085 0.000 1.187 110 A HN 0.778 nan 8.150 nan 0.000 0.504 111 V N 0.000 119.715 119.914 -0.332 0.000 2.409 111 V HA 0.000 4.108 4.120 -0.020 0.000 0.244 111 V CA 0.000 62.198 62.300 -0.170 0.000 1.235 111 V CB 0.000 31.736 31.823 -0.145 0.000 1.184 111 V HN 0.000 nan 8.190 nan 0.000 0.556