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 3njj_1_A DATA FIRST_RESID 6 DATA SEQUENCE GLAQFIKVNV TLENGEPVFI YTDANGQVCQ GDITVTQAGT ITYLLNDQTL DATA SEQUENCE KGLKFVGVGF VTPFDGIIDA VTISSDGMLV QLVDLDKTPG TTKFQFVLSN DATA SEQUENCE TANTLLVLSA D 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 6 G C 0.000 174.892 174.900 -0.014 0.000 0.946 6 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 7 L N 1.043 122.252 121.223 -0.024 0.000 2.322 7 L HA 0.756 5.095 4.340 -0.002 0.000 0.279 7 L C 0.590 177.420 176.870 -0.065 0.000 1.036 7 L CA -1.010 53.815 54.840 -0.026 0.000 0.807 7 L CB 2.023 44.070 42.059 -0.021 0.000 1.226 7 L HN 0.736 nan 8.230 nan 0.000 0.433 8 A N 3.706 126.484 122.820 -0.071 0.000 2.267 8 A HA 0.564 4.882 4.320 -0.002 0.000 0.315 8 A C -0.572 176.848 177.584 -0.274 0.000 1.297 8 A CA -0.533 51.377 52.037 -0.211 0.000 0.865 8 A CB 0.653 19.555 19.000 -0.164 0.000 1.165 8 A HN 0.752 nan 8.150 nan 0.000 0.513 9 Q N 0.937 120.508 119.800 -0.381 0.000 2.235 9 Q HA 0.666 5.005 4.340 -0.002 0.000 0.256 9 Q C -1.688 173.986 176.000 -0.544 0.000 0.951 9 Q CA -0.204 55.434 55.803 -0.275 0.000 0.890 9 Q CB 2.131 30.768 28.738 -0.169 0.000 1.279 9 Q HN 0.662 nan 8.270 nan 0.000 0.444 10 F N 1.794 121.691 119.950 -0.088 0.000 2.536 10 F HA 0.487 5.013 4.527 -0.002 0.000 0.322 10 F C -0.472 175.288 175.800 -0.067 0.000 1.144 10 F CA -0.781 57.167 58.000 -0.087 0.000 0.924 10 F CB 1.375 40.356 39.000 -0.031 0.000 1.181 10 F HN 0.252 nan 8.300 nan 0.000 0.438 11 I N 3.024 123.627 120.570 0.055 0.000 2.545 11 I HA 0.343 4.511 4.170 -0.002 0.000 0.292 11 I C -0.589 175.687 176.117 0.265 0.000 1.040 11 I CA -1.035 60.353 61.300 0.147 0.000 1.068 11 I CB 2.343 40.421 38.000 0.130 0.000 1.251 11 I HN 0.524 nan 8.210 nan 0.000 0.424 12 K N 4.387 124.948 120.400 0.268 0.000 2.183 12 K HA 0.518 4.837 4.320 -0.002 0.000 0.274 12 K C -0.764 176.001 176.600 0.274 0.000 1.009 12 K CA -0.614 55.815 56.287 0.237 0.000 0.888 12 K CB 2.192 34.775 32.500 0.138 0.000 1.078 12 K HN 0.269 nan 8.250 nan 0.000 0.459 13 V N 4.545 124.600 119.914 0.236 0.000 2.288 13 V HA 0.094 4.213 4.120 -0.002 0.000 0.266 13 V C -0.186 175.870 176.094 -0.063 0.000 1.048 13 V CA -0.843 61.532 62.300 0.124 0.000 0.842 13 V CB 0.083 31.988 31.823 0.137 0.000 1.064 13 V HN 0.696 nan 8.190 nan 0.000 0.472 14 N N 3.628 122.248 118.700 -0.134 0.000 2.434 14 N HA 0.432 5.171 4.740 -0.002 0.000 0.272 14 N C -0.761 174.564 175.510 -0.309 0.000 1.040 14 N CA -0.239 52.705 53.050 -0.176 0.000 0.956 14 N CB 2.556 40.969 38.487 -0.123 0.000 1.108 14 N HN 0.362 nan 8.380 nan 0.000 0.481 15 V N 1.543 121.244 119.914 -0.354 0.000 2.409 15 V HA 0.401 4.519 4.120 -0.002 0.000 0.291 15 V C 0.554 176.449 176.094 -0.332 0.000 1.020 15 V CA -0.735 61.255 62.300 -0.516 0.000 0.848 15 V CB 1.298 32.693 31.823 -0.713 0.000 0.990 15 V HN 0.757 nan 8.190 nan 0.000 0.430 16 T N 2.597 116.976 114.554 -0.291 0.000 2.927 16 T HA 0.814 5.163 4.350 -0.002 0.000 0.286 16 T C -0.640 173.958 174.700 -0.170 0.000 1.040 16 T CA -0.859 61.129 62.100 -0.188 0.000 1.010 16 T CB 1.773 70.559 68.868 -0.136 0.000 1.177 16 T HN 0.336 nan 8.240 nan 0.000 0.546 17 L N 0.868 122.021 121.223 -0.116 0.000 2.317 17 L HA 0.588 4.927 4.340 -0.002 0.000 0.281 17 L C -0.066 176.767 176.870 -0.062 0.000 1.024 17 L CA -0.692 54.096 54.840 -0.086 0.000 0.810 17 L CB 1.675 43.693 42.059 -0.069 0.000 1.240 17 L HN 0.782 nan 8.230 nan 0.000 0.427 18 E N 3.288 123.460 120.200 -0.047 0.000 2.246 18 E HA 0.250 4.599 4.350 -0.002 0.000 0.266 18 E C -0.735 175.852 176.600 -0.020 0.000 0.880 18 E CA -0.687 55.694 56.400 -0.031 0.000 0.762 18 E CB 1.383 31.067 29.700 -0.026 0.000 1.180 18 E HN 0.516 nan 8.360 nan 0.000 0.416 19 N N 2.084 120.773 118.700 -0.017 0.000 2.721 19 N HA -0.240 4.498 4.740 -0.002 0.000 0.249 19 N C 0.649 176.152 175.510 -0.012 0.000 1.072 19 N CA 1.417 54.459 53.050 -0.012 0.000 0.710 19 N CB -1.205 37.278 38.487 -0.007 0.000 0.993 19 N HN 1.037 nan 8.380 nan 0.000 0.547 20 G N -1.720 107.070 108.800 -0.018 0.000 2.179 20 G HA2 -0.311 3.647 3.960 -0.002 0.000 0.260 20 G HA3 -0.311 3.647 3.960 -0.002 0.000 0.260 20 G C -0.245 174.645 174.900 -0.016 0.000 0.977 20 G CA 0.790 45.880 45.100 -0.017 0.000 0.641 20 G HN 0.478 nan 8.290 nan 0.000 0.533 21 E N 0.129 120.319 120.200 -0.016 0.000 2.312 21 E HA 0.498 4.847 4.350 -0.002 0.000 0.267 21 E C -2.815 173.772 176.600 -0.021 0.000 0.894 21 E CA -2.076 54.320 56.400 -0.007 0.000 0.773 21 E CB 2.045 31.753 29.700 0.012 0.000 1.241 21 E HN 0.054 nan 8.360 nan 0.000 0.432 22 P HA 0.111 nan 4.420 nan 0.000 0.271 22 P C -0.581 176.699 177.300 -0.034 0.000 1.216 22 P CA -0.174 62.877 63.100 -0.080 0.000 0.776 22 P CB 0.544 32.216 31.700 -0.046 0.000 0.881 23 V N 4.477 124.301 119.914 -0.151 0.000 2.531 23 V HA 0.374 4.493 4.120 -0.002 0.000 0.301 23 V C -0.426 175.523 176.094 -0.241 0.000 1.034 23 V CA -0.374 61.881 62.300 -0.075 0.000 0.865 23 V CB 1.001 32.785 31.823 -0.064 0.000 0.995 23 V HN 0.347 nan 8.190 nan 0.000 0.424 24 F N 5.231 125.096 119.950 -0.142 0.000 2.404 24 F HA 0.624 5.150 4.527 -0.001 0.000 0.354 24 F C 0.190 175.734 175.800 -0.426 0.000 1.122 24 F CA -0.354 57.467 58.000 -0.299 0.000 1.080 24 F CB 1.301 40.146 39.000 -0.258 0.000 1.131 24 F HN 0.252 nan 8.300 nan 0.000 0.471 25 I N 4.622 124.974 120.570 -0.363 0.000 2.410 25 I HA 0.251 4.420 4.170 -0.002 0.000 0.286 25 I C -1.099 174.823 176.117 -0.325 0.000 1.009 25 I CA -0.827 60.310 61.300 -0.270 0.000 1.111 25 I CB 1.077 39.002 38.000 -0.125 0.000 1.262 25 I HN 0.405 nan 8.210 nan 0.000 0.443 26 Y N 4.055 124.432 120.300 0.129 0.000 2.316 26 Y HA 0.460 5.009 4.550 -0.002 0.000 0.331 26 Y C 0.963 176.931 175.900 0.114 0.000 1.083 26 Y CA -0.672 57.519 58.100 0.151 0.000 1.206 26 Y CB 1.261 39.839 38.460 0.198 0.000 1.195 26 Y HN 0.483 nan 8.280 nan 0.000 0.497 27 T N -0.756 113.941 114.554 0.238 0.000 2.887 27 T HA 0.557 4.905 4.350 -0.002 0.000 0.288 27 T C -0.682 174.118 174.700 0.167 0.000 1.021 27 T CA -1.097 61.100 62.100 0.162 0.000 1.000 27 T CB 1.856 70.782 68.868 0.097 0.000 1.034 27 T HN 0.540 nan 8.240 nan 0.000 0.467 28 D N 1.184 121.661 120.400 0.128 0.000 2.529 28 D HA 0.524 5.163 4.640 -0.002 0.000 0.273 28 D C 1.455 177.810 176.300 0.092 0.000 1.197 28 D CA -0.671 53.397 54.000 0.115 0.000 1.070 28 D CB 0.337 41.194 40.800 0.096 0.000 1.134 28 D HN 0.631 nan 8.370 nan 0.000 0.590 29 A N -0.462 122.410 122.820 0.087 0.000 2.121 29 A HA -0.122 4.197 4.320 -0.002 0.000 0.218 29 A C 1.294 178.900 177.584 0.036 0.000 1.154 29 A CA 0.679 52.752 52.037 0.060 0.000 0.679 29 A CB -0.736 18.304 19.000 0.066 0.000 0.795 29 A HN 0.498 nan 8.150 nan 0.000 0.458 30 N N -0.512 118.213 118.700 0.041 0.000 2.398 30 N HA 0.147 4.885 4.740 -0.002 0.000 0.188 30 N C 1.135 176.663 175.510 0.030 0.000 1.122 30 N CA 0.935 54.004 53.050 0.031 0.000 0.866 30 N CB 0.325 38.831 38.487 0.031 0.000 0.970 30 N HN 0.592 nan 8.380 nan 0.000 0.462 31 G N 0.599 109.422 108.800 0.038 0.000 2.148 31 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.254 31 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.254 31 G C -0.107 174.818 174.900 0.041 0.000 0.981 31 G CA -0.129 44.992 45.100 0.036 0.000 0.670 31 G HN 0.376 nan 8.290 nan 0.000 0.528 32 Q N 0.107 119.937 119.800 0.050 0.000 2.261 32 Q HA 0.501 4.840 4.340 -0.002 0.000 0.252 32 Q C 0.638 176.681 176.000 0.071 0.000 0.915 32 Q CA -0.704 55.130 55.803 0.052 0.000 0.915 32 Q CB 2.341 31.108 28.738 0.049 0.000 1.204 32 Q HN 0.173 nan 8.270 nan 0.000 0.421 33 V N 3.120 123.073 119.914 0.066 0.000 2.644 33 V HA -0.068 4.050 4.120 -0.002 0.000 0.305 33 V C 0.710 176.866 176.094 0.103 0.000 1.053 33 V CA 0.160 62.511 62.300 0.085 0.000 1.186 33 V CB -0.632 31.228 31.823 0.062 0.000 0.895 33 V HN 1.020 nan 8.190 nan 0.000 0.490 34 C N 4.206 123.597 119.300 0.153 0.000 3.321 34 C HA 0.547 5.006 4.460 -0.002 0.000 0.363 34 C C 0.687 175.805 174.990 0.214 0.000 1.705 34 C CA -0.702 58.405 59.018 0.148 0.000 1.298 34 C CB 1.894 29.712 27.740 0.130 0.000 2.086 34 C HN 0.592 nan 8.230 nan 0.000 0.438 35 Q N 0.211 120.098 119.800 0.146 0.000 2.319 35 Q HA 0.237 4.576 4.340 -0.002 0.000 0.202 35 Q C 1.613 177.560 176.000 -0.087 0.000 0.896 35 Q CA 1.129 57.004 55.803 0.119 0.000 0.942 35 Q CB 0.328 29.087 28.738 0.036 0.000 1.083 35 Q HN 1.662 nan 8.270 nan 0.000 0.510 36 G N 1.851 110.608 108.800 -0.070 0.000 2.168 36 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.263 36 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.263 36 G C -0.267 174.590 174.900 -0.072 0.000 0.977 36 G CA 0.423 45.398 45.100 -0.207 0.000 0.659 36 G HN 0.303 nan 8.290 nan 0.000 0.533 37 D N 0.246 120.606 120.400 -0.066 0.000 2.372 37 D HA 0.517 5.156 4.640 -0.002 0.000 0.243 37 D C 0.786 177.112 176.300 0.043 0.000 1.121 37 D CA 0.295 54.287 54.000 -0.013 0.000 0.898 37 D CB 1.029 41.810 40.800 -0.032 0.000 1.202 37 D HN 0.124 nan 8.370 nan 0.000 0.428 38 I N 1.026 121.636 120.570 0.066 0.000 2.619 38 I HA 0.159 4.327 4.170 -0.002 0.000 0.292 38 I C 0.015 176.156 176.117 0.039 0.000 1.100 38 I CA -0.476 60.853 61.300 0.048 0.000 1.043 38 I CB 1.998 40.026 38.000 0.046 0.000 1.239 38 I HN 0.098 nan 8.210 nan 0.000 0.420 39 T N 4.995 119.562 114.554 0.022 0.000 2.795 39 T HA 0.550 4.899 4.350 -0.002 0.000 0.282 39 T C -0.130 174.576 174.700 0.009 0.000 0.980 39 T CA -0.404 61.707 62.100 0.017 0.000 1.012 39 T CB 1.776 70.652 68.868 0.013 0.000 0.936 39 T HN 0.233 nan 8.240 nan 0.000 0.457 40 V N 3.967 123.886 119.914 0.008 0.000 2.357 40 V HA 0.370 4.489 4.120 -0.002 0.000 0.284 40 V C 1.259 177.352 176.094 -0.001 0.000 1.018 40 V CA -0.555 61.744 62.300 -0.002 0.000 0.841 40 V CB 1.332 33.153 31.823 -0.004 0.000 0.991 40 V HN 1.139 nan 8.190 nan 0.000 0.437 41 T N 0.834 115.385 114.554 -0.004 0.000 3.044 41 T HA 0.308 4.657 4.350 -0.002 0.000 0.260 41 T C 0.231 174.928 174.700 -0.005 0.000 1.019 41 T CA -0.066 62.033 62.100 -0.002 0.000 0.921 41 T CB 0.096 68.964 68.868 -0.000 0.000 1.053 41 T HN 0.740 nan 8.240 nan 0.000 0.533 42 Q N -0.079 119.716 119.800 -0.009 0.000 2.630 42 Q HA 0.714 5.053 4.340 -0.002 0.000 0.295 42 Q C -1.250 174.740 176.000 -0.016 0.000 0.944 42 Q CA -1.508 54.289 55.803 -0.010 0.000 0.766 42 Q CB 1.122 29.855 28.738 -0.009 0.000 1.471 42 Q HN 0.106 nan 8.270 nan 0.000 0.416 43 A N 0.140 122.950 122.820 -0.017 0.000 2.567 43 A HA 0.534 4.852 4.320 -0.002 0.000 0.240 43 A C 0.437 178.004 177.584 -0.029 0.000 1.053 43 A CA 1.274 53.298 52.037 -0.023 0.000 0.755 43 A CB -0.592 18.396 19.000 -0.020 0.000 0.978 43 A HN 0.982 nan 8.150 nan 0.000 0.507 44 G N 0.353 109.129 108.800 -0.040 0.000 2.490 44 G HA2 0.687 4.645 3.960 -0.002 0.000 0.308 44 G HA3 0.687 4.645 3.960 -0.002 0.000 0.308 44 G C -0.594 174.260 174.900 -0.077 0.000 1.286 44 G CA 0.238 45.305 45.100 -0.055 0.000 0.825 44 G HN 1.585 nan 8.290 nan 0.000 0.479 45 T N -2.014 112.471 114.554 -0.115 0.000 2.916 45 T HA 0.780 5.129 4.350 -0.002 0.000 0.292 45 T C -0.805 173.761 174.700 -0.223 0.000 1.055 45 T CA -0.681 61.328 62.100 -0.151 0.000 1.009 45 T CB 1.931 70.702 68.868 -0.162 0.000 1.118 45 T HN 0.625 nan 8.240 nan 0.000 0.497 46 I N 1.583 122.017 120.570 -0.228 0.000 2.466 46 I HA 0.408 4.577 4.170 -0.002 0.000 0.289 46 I C -0.387 175.510 176.117 -0.367 0.000 1.026 46 I CA -0.749 60.352 61.300 -0.333 0.000 1.078 46 I CB 2.432 40.279 38.000 -0.254 0.000 1.249 46 I HN 0.684 nan 8.210 nan 0.000 0.429 47 T N 5.147 119.399 114.554 -0.503 0.000 2.770 47 T HA 0.500 4.849 4.350 -0.002 0.000 0.283 47 T C -0.958 173.590 174.700 -0.252 0.000 0.988 47 T CA -0.410 61.513 62.100 -0.295 0.000 0.957 47 T CB 0.491 69.185 68.868 -0.289 0.000 0.930 47 T HN 0.155 nan 8.240 nan 0.000 0.443 48 Y N 2.544 122.902 120.300 0.096 0.000 2.328 48 Y HA 0.583 5.131 4.550 -0.002 0.000 0.337 48 Y C -0.207 175.840 175.900 0.245 0.000 0.966 48 Y CA -1.278 56.926 58.100 0.174 0.000 1.136 48 Y CB 1.198 39.754 38.460 0.160 0.000 1.170 48 Y HN 0.416 nan 8.280 nan 0.000 0.470 49 L N 5.321 126.782 121.223 0.396 0.000 2.287 49 L HA 0.522 4.861 4.340 -0.002 0.000 0.287 49 L C -1.241 175.787 176.870 0.264 0.000 1.022 49 L CA -0.885 54.149 54.840 0.324 0.000 0.814 49 L CB 0.921 43.108 42.059 0.214 0.000 1.217 49 L HN 0.594 nan 8.230 nan 0.000 0.420 50 L N 5.435 126.765 121.223 0.178 0.000 2.360 50 L HA 0.382 4.721 4.340 -0.002 0.000 0.276 50 L C -0.444 176.375 176.870 -0.085 0.000 1.121 50 L CA 0.420 55.192 54.840 -0.113 0.000 0.845 50 L CB 0.398 42.155 42.059 -0.503 0.000 1.143 50 L HN 0.820 nan 8.230 nan 0.000 0.452 51 N N 2.926 121.566 118.700 -0.100 0.000 2.706 51 N HA 0.167 4.905 4.740 -0.002 0.000 0.240 51 N C -1.378 174.042 175.510 -0.151 0.000 1.039 51 N CA -0.522 52.471 53.050 -0.096 0.000 0.888 51 N CB 0.405 38.858 38.487 -0.057 0.000 1.128 51 N HN 0.548 nan 8.380 nan 0.000 0.512 52 D N 1.542 121.843 120.400 -0.164 0.000 2.339 52 D HA 0.155 4.794 4.640 -0.002 0.000 0.241 52 D C -0.154 176.062 176.300 -0.140 0.000 1.183 52 D CA 0.106 53.995 54.000 -0.185 0.000 0.859 52 D CB 0.832 41.524 40.800 -0.180 0.000 1.067 52 D HN 0.345 nan 8.370 nan 0.000 0.484 53 Q N 2.308 122.018 119.800 -0.149 0.000 2.175 53 Q HA 0.066 4.405 4.340 -0.002 0.000 0.225 53 Q C 1.208 177.140 176.000 -0.113 0.000 0.837 53 Q CA 0.092 55.826 55.803 -0.115 0.000 1.032 53 Q CB 0.708 29.382 28.738 -0.105 0.000 1.137 53 Q HN 0.663 nan 8.270 nan 0.000 0.483 54 T N -3.006 111.471 114.554 -0.128 0.000 3.067 54 T HA 0.094 4.443 4.350 -0.002 0.000 0.257 54 T C 1.239 175.890 174.700 -0.081 0.000 1.105 54 T CA 0.033 62.065 62.100 -0.112 0.000 1.104 54 T CB 0.002 68.791 68.868 -0.131 0.000 0.925 54 T HN 0.352 nan 8.240 nan 0.000 0.498 55 L N -0.961 120.217 121.223 -0.074 0.000 4.625 55 L HA -0.183 4.156 4.340 -0.002 0.000 0.428 55 L C 0.639 177.479 176.870 -0.051 0.000 1.129 55 L CA 0.836 55.642 54.840 -0.056 0.000 0.978 55 L CB -1.420 40.612 42.059 -0.046 0.000 2.043 55 L HN 0.294 nan 8.230 nan 0.000 0.847 56 K N 0.661 121.026 120.400 -0.060 0.000 2.397 56 K HA 0.325 4.644 4.320 -0.002 0.000 0.202 56 K C 1.343 177.915 176.600 -0.046 0.000 1.022 56 K CA 0.791 57.049 56.287 -0.048 0.000 1.141 56 K CB 0.799 33.270 32.500 -0.048 0.000 0.857 56 K HN 0.463 nan 8.250 nan 0.000 0.514 57 G N 2.211 110.980 108.800 -0.053 0.000 2.246 57 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.273 57 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.273 57 G C 0.035 174.903 174.900 -0.054 0.000 1.055 57 G CA -0.066 45.006 45.100 -0.047 0.000 0.851 57 G HN 0.257 nan 8.290 nan 0.000 0.500 58 L N -0.579 120.595 121.223 -0.082 0.000 2.453 58 L HA 0.388 4.727 4.340 -0.002 0.000 0.272 58 L C 0.846 177.644 176.870 -0.120 0.000 1.182 58 L CA 0.475 55.258 54.840 -0.096 0.000 0.858 58 L CB 0.600 42.570 42.059 -0.149 0.000 1.120 58 L HN 0.167 nan 8.230 nan 0.000 0.474 59 K N 3.048 123.399 120.400 -0.082 0.000 2.468 59 K HA 0.442 4.761 4.320 -0.002 0.000 0.252 59 K C -1.162 175.445 176.600 0.010 0.000 0.932 59 K CA -0.879 55.366 56.287 -0.070 0.000 0.794 59 K CB 2.175 34.678 32.500 0.006 0.000 1.241 59 K HN 0.078 nan 8.250 nan 0.000 0.428 60 F N 1.565 121.558 119.950 0.072 0.000 2.572 60 F HA -0.054 4.473 4.527 -0.002 0.000 0.370 60 F C 1.620 177.474 175.800 0.089 0.000 1.103 60 F CA -0.204 57.858 58.000 0.102 0.000 1.286 60 F CB 0.540 39.611 39.000 0.119 0.000 1.105 60 F HN 0.359 nan 8.300 nan 0.000 0.583 61 V N 0.075 120.170 119.914 0.302 0.000 3.645 61 V HA 0.770 4.889 4.120 -0.002 0.000 0.275 61 V C 0.652 176.834 176.094 0.146 0.000 1.356 61 V CA 0.690 63.101 62.300 0.184 0.000 1.051 61 V CB 0.035 31.938 31.823 0.133 0.000 0.828 61 V HN 0.995 nan 8.190 nan 0.000 0.441 62 G N -0.519 108.375 108.800 0.157 0.000 2.327 62 G HA2 0.457 4.416 3.960 -0.002 0.000 0.291 62 G HA3 0.457 4.416 3.960 -0.002 0.000 0.291 62 G C -1.834 173.099 174.900 0.056 0.000 1.290 62 G CA 0.086 45.235 45.100 0.082 0.000 0.857 62 G HN 0.555 nan 8.290 nan 0.000 0.520 63 V N 0.421 120.338 119.914 0.005 0.000 2.483 63 V HA 0.776 4.894 4.120 -0.002 0.000 0.297 63 V C 0.710 176.793 176.094 -0.018 0.000 1.027 63 V CA 0.107 62.341 62.300 -0.110 0.000 0.855 63 V CB 1.372 33.031 31.823 -0.273 0.000 0.995 63 V HN 1.427 nan 8.190 nan 0.000 0.424 64 G N 3.114 111.829 108.800 -0.142 0.000 2.400 64 G HA2 0.765 4.724 3.960 -0.002 0.000 0.333 64 G HA3 0.765 4.724 3.960 -0.002 0.000 0.333 64 G C -1.381 173.378 174.900 -0.236 0.000 1.143 64 G CA -0.380 44.695 45.100 -0.041 0.000 0.914 64 G HN 0.432 nan 8.290 nan 0.000 0.480 65 F N 0.841 120.729 119.950 -0.103 0.000 2.561 65 F HA 0.269 4.795 4.527 -0.002 0.000 0.313 65 F C 1.101 176.824 175.800 -0.128 0.000 1.126 65 F CA -1.010 56.926 58.000 -0.106 0.000 0.918 65 F CB 2.526 41.438 39.000 -0.146 0.000 1.199 65 F HN 0.404 nan 8.300 nan 0.000 0.444 66 V N -1.171 118.770 119.914 0.046 0.000 2.871 66 V HA -0.008 4.111 4.120 -0.002 0.000 0.256 66 V C 0.751 176.835 176.094 -0.016 0.000 1.082 66 V CA 1.490 63.789 62.300 -0.002 0.000 1.105 66 V CB -0.750 31.062 31.823 -0.019 0.000 0.713 66 V HN 0.832 nan 8.190 nan 0.000 0.473 67 T N -1.890 112.670 114.554 0.010 0.000 3.427 67 T HA 0.470 4.819 4.350 -0.002 0.000 0.306 67 T C -1.324 173.282 174.700 -0.157 0.000 1.733 67 T CA -1.086 60.987 62.100 -0.046 0.000 1.599 67 T CB 0.933 69.806 68.868 0.008 0.000 0.964 67 T HN 0.402 nan 8.240 nan 0.000 0.701 68 P HA 0.060 nan 4.420 nan 0.000 0.230 68 P C 0.188 177.049 177.300 -0.732 0.000 1.158 68 P CA 0.338 63.027 63.100 -0.686 0.000 0.769 68 P CB -0.168 30.999 31.700 -0.889 0.000 0.807 69 F N 0.718 120.611 119.950 -0.095 0.000 2.647 69 F HA 0.121 4.647 4.527 -0.002 0.000 0.300 69 F C 1.382 177.138 175.800 -0.074 0.000 1.106 69 F CA -0.796 57.150 58.000 -0.089 0.000 1.313 69 F CB -0.776 38.190 39.000 -0.057 0.000 1.007 69 F HN -0.076 nan 8.300 nan 0.000 0.536 70 D N -0.738 119.662 120.400 -0.000 0.000 2.347 70 D HA 0.058 4.697 4.640 -0.002 0.000 0.215 70 D C 2.075 178.372 176.300 -0.005 0.000 0.976 70 D CA 1.058 55.064 54.000 0.010 0.000 0.884 70 D CB -0.263 40.540 40.800 0.006 0.000 0.915 70 D HN 0.306 nan 8.370 nan 0.000 0.526 71 G N 0.119 108.898 108.800 -0.035 0.000 2.179 71 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.260 71 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.260 71 G C 0.963 175.835 174.900 -0.047 0.000 0.977 71 G CA 0.400 45.477 45.100 -0.038 0.000 0.641 71 G HN 0.320 nan 8.290 nan 0.000 0.533 72 I N 0.419 120.962 120.570 -0.046 0.000 2.202 72 I HA 0.090 4.259 4.170 -0.002 0.000 0.242 72 I C 1.406 177.499 176.117 -0.040 0.000 1.091 72 I CA 0.943 62.233 61.300 -0.017 0.000 1.368 72 I CB -0.713 37.306 38.000 0.031 0.000 1.058 72 I HN 0.106 nan 8.210 nan 0.000 0.410 73 I N 1.277 121.787 120.570 -0.101 0.000 2.336 73 I HA 0.085 4.254 4.170 -0.002 0.000 0.292 73 I C 1.190 177.198 176.117 -0.181 0.000 0.991 73 I CA -0.154 61.062 61.300 -0.141 0.000 1.227 73 I CB 1.131 39.031 38.000 -0.166 0.000 1.366 73 I HN 0.068 nan 8.210 nan 0.000 0.466 74 D N 4.911 125.239 120.400 -0.120 0.000 2.162 74 D HA 0.182 4.821 4.640 -0.002 0.000 0.203 74 D C 0.376 176.610 176.300 -0.109 0.000 0.967 74 D CA 0.865 54.805 54.000 -0.100 0.000 0.840 74 D CB 0.680 41.441 40.800 -0.066 0.000 0.972 74 D HN 0.687 nan 8.370 nan 0.000 0.482 75 A N -0.895 121.859 122.820 -0.111 0.000 2.608 75 A HA 0.578 4.897 4.320 -0.002 0.000 0.292 75 A C -1.728 175.804 177.584 -0.087 0.000 1.066 75 A CA -0.716 51.266 52.037 -0.092 0.000 0.676 75 A CB 1.543 20.508 19.000 -0.058 0.000 1.277 75 A HN -0.033 nan 8.150 nan 0.000 0.413 76 V N 1.325 121.199 119.914 -0.066 0.000 2.588 76 V HA 0.791 4.910 4.120 -0.002 0.000 0.304 76 V C 0.208 176.287 176.094 -0.025 0.000 1.042 76 V CA 0.031 62.302 62.300 -0.047 0.000 0.877 76 V CB 1.835 33.638 31.823 -0.034 0.000 0.996 76 V HN 1.304 nan 8.190 nan 0.000 0.425 77 T N 2.354 116.898 114.554 -0.017 0.000 2.924 77 T HA 0.865 5.214 4.350 -0.002 0.000 0.291 77 T C -0.794 173.915 174.700 0.015 0.000 1.045 77 T CA -0.685 61.416 62.100 0.002 0.000 1.015 77 T CB 2.258 71.128 68.868 0.004 0.000 1.103 77 T HN 0.614 nan 8.240 nan 0.000 0.496 78 I N 1.609 122.200 120.570 0.036 0.000 2.722 78 I HA 0.531 4.700 4.170 -0.002 0.000 0.295 78 I C -0.108 176.056 176.117 0.079 0.000 1.161 78 I CA -0.678 60.661 61.300 0.064 0.000 1.032 78 I CB 2.301 40.347 38.000 0.076 0.000 1.244 78 I HN 1.051 nan 8.210 nan 0.000 0.421 79 S N 3.363 119.127 115.700 0.107 0.000 2.617 79 S HA 0.198 4.666 4.470 -0.002 0.000 0.269 79 S C 1.128 175.783 174.600 0.091 0.000 1.292 79 S CA 0.034 58.292 58.200 0.096 0.000 1.010 79 S CB 1.548 64.814 63.200 0.109 0.000 0.944 79 S HN 0.770 nan 8.310 nan 0.000 0.536 80 S N 0.240 115.982 115.700 0.070 0.000 2.447 80 S HA -0.153 4.315 4.470 -0.002 0.000 0.233 80 S C 0.971 175.608 174.600 0.061 0.000 1.006 80 S CA 0.993 59.229 58.200 0.060 0.000 0.957 80 S CB -0.783 62.444 63.200 0.045 0.000 0.773 80 S HN 0.911 nan 8.310 nan 0.000 0.507 81 D N 0.280 120.719 120.400 0.066 0.000 2.349 81 D HA 0.249 4.888 4.640 -0.002 0.000 0.214 81 D C 1.361 177.703 176.300 0.070 0.000 1.063 81 D CA 0.435 54.469 54.000 0.057 0.000 0.847 81 D CB -0.797 40.030 40.800 0.045 0.000 0.933 81 D HN 0.513 nan 8.370 nan 0.000 0.513 82 G N 0.797 109.664 108.800 0.112 0.000 2.187 82 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.261 82 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.261 82 G C 0.927 175.926 174.900 0.165 0.000 1.000 82 G CA 0.760 45.959 45.100 0.165 0.000 0.718 82 G HN 0.287 nan 8.290 nan 0.000 0.519 83 M N -1.108 118.586 119.600 0.156 0.000 2.510 83 M HA 0.406 4.884 4.480 -0.002 0.000 0.256 83 M C 0.963 177.465 176.300 0.336 0.000 1.132 83 M CA 0.857 56.238 55.300 0.134 0.000 1.105 83 M CB -0.138 32.507 32.600 0.075 0.000 1.375 83 M HN 0.274 nan 8.290 nan 0.000 0.477 84 L N 0.324 121.784 121.223 0.396 0.000 2.408 84 L HA 0.599 4.938 4.340 -0.002 0.000 0.268 84 L C -0.606 176.397 176.870 0.222 0.000 0.986 84 L CA -0.941 54.107 54.840 0.347 0.000 0.820 84 L CB 2.471 44.653 42.059 0.205 0.000 1.303 84 L HN -0.143 nan 8.230 nan 0.000 0.411 85 V N -0.138 119.785 119.914 0.015 0.000 2.823 85 V HA 0.686 4.805 4.120 -0.002 0.000 0.312 85 V C -0.936 175.178 176.094 0.034 0.000 1.072 85 V CA -0.539 61.714 62.300 -0.079 0.000 0.937 85 V CB 1.924 33.545 31.823 -0.337 0.000 1.013 85 V HN 0.843 nan 8.190 nan 0.000 0.430 86 Q N 3.310 123.118 119.800 0.014 0.000 2.372 86 Q HA 0.693 5.032 4.340 -0.002 0.000 0.273 86 Q C -1.540 174.445 176.000 -0.026 0.000 1.078 86 Q CA -0.746 55.054 55.803 -0.005 0.000 0.806 86 Q CB 3.149 31.870 28.738 -0.027 0.000 1.332 86 Q HN 0.775 nan 8.270 nan 0.000 0.435 87 L N 1.722 122.919 121.223 -0.043 0.000 2.317 87 L HA 0.578 4.917 4.340 -0.002 0.000 0.281 87 L C -0.484 176.340 176.870 -0.076 0.000 1.024 87 L CA -1.140 53.659 54.840 -0.068 0.000 0.810 87 L CB 1.615 43.624 42.059 -0.083 0.000 1.240 87 L HN 0.291 nan 8.230 nan 0.000 0.427 88 V N 1.721 121.592 119.914 -0.072 0.000 2.407 88 V HA 0.288 4.407 4.120 -0.002 0.000 0.278 88 V C -0.494 175.561 176.094 -0.065 0.000 1.037 88 V CA -0.259 62.002 62.300 -0.065 0.000 0.900 88 V CB 1.579 33.369 31.823 -0.055 0.000 0.983 88 V HN 0.657 nan 8.190 nan 0.000 0.459 89 D N 4.246 124.612 120.400 -0.057 0.000 2.421 89 D HA 0.326 4.965 4.640 -0.002 0.000 0.254 89 D C 0.530 176.807 176.300 -0.038 0.000 1.238 89 D CA -0.383 53.590 54.000 -0.046 0.000 0.919 89 D CB 1.620 42.398 40.800 -0.037 0.000 1.152 89 D HN 0.376 nan 8.370 nan 0.000 0.552 90 L N 2.014 123.216 121.223 -0.035 0.000 2.478 90 L HA 0.053 4.391 4.340 -0.002 0.000 0.223 90 L C 0.708 177.565 176.870 -0.022 0.000 1.140 90 L CA 0.232 55.055 54.840 -0.028 0.000 0.842 90 L CB -0.245 41.797 42.059 -0.027 0.000 0.953 90 L HN 0.469 nan 8.230 nan 0.000 0.452 91 D N 0.231 120.619 120.400 -0.020 0.000 2.772 91 D HA -0.212 4.427 4.640 -0.002 0.000 0.233 91 D C 1.025 177.319 176.300 -0.011 0.000 1.143 91 D CA 0.912 54.904 54.000 -0.013 0.000 0.700 91 D CB -0.529 40.263 40.800 -0.012 0.000 1.076 91 D HN 0.283 nan 8.370 nan 0.000 0.430 92 K N -1.341 119.051 120.400 -0.013 0.000 2.168 92 K HA 0.120 4.439 4.320 -0.002 0.000 0.201 92 K C 0.514 177.110 176.600 -0.008 0.000 1.049 92 K CA 0.841 57.122 56.287 -0.011 0.000 0.974 92 K CB 0.333 32.826 32.500 -0.013 0.000 0.792 92 K HN 0.120 nan 8.250 nan 0.000 0.463 93 T N 4.549 119.098 114.554 -0.009 0.000 2.761 93 T HA 0.171 4.520 4.350 -0.002 0.000 0.296 93 T C -2.352 172.347 174.700 -0.001 0.000 0.934 93 T CA -1.278 60.819 62.100 -0.005 0.000 1.091 93 T CB 1.131 69.995 68.868 -0.006 0.000 0.896 93 T HN 0.070 nan 8.240 nan 0.000 0.515 94 P HA 0.648 nan 4.420 nan 0.000 0.276 94 P C 0.254 177.559 177.300 0.008 0.000 1.244 94 P CA -0.072 63.030 63.100 0.004 0.000 0.801 94 P CB 1.228 32.930 31.700 0.003 0.000 1.006 95 G N -0.733 108.074 108.800 0.011 0.000 2.325 95 G HA2 0.260 4.218 3.960 -0.002 0.000 0.285 95 G HA3 0.260 4.218 3.960 -0.002 0.000 0.285 95 G C -1.539 173.374 174.900 0.022 0.000 1.303 95 G CA -0.298 44.811 45.100 0.014 0.000 0.970 95 G HN 0.737 nan 8.290 nan 0.000 0.490 96 T N -0.918 113.651 114.554 0.025 0.000 2.893 96 T HA 0.741 5.090 4.350 -0.002 0.000 0.293 96 T C -0.723 174.007 174.700 0.050 0.000 1.027 96 T CA 0.614 62.734 62.100 0.034 0.000 0.988 96 T CB 1.943 70.821 68.868 0.017 0.000 1.043 96 T HN 1.217 nan 8.240 nan 0.000 0.461 97 T N 2.629 117.233 114.554 0.084 0.000 2.906 97 T HA 0.637 4.985 4.350 -0.002 0.000 0.295 97 T C -1.366 173.391 174.700 0.094 0.000 1.061 97 T CA -0.705 61.471 62.100 0.127 0.000 1.000 97 T CB 1.511 70.525 68.868 0.242 0.000 1.103 97 T HN 0.663 nan 8.240 nan 0.000 0.486 98 K N 2.762 123.179 120.400 0.027 0.000 2.207 98 K HA 0.717 5.036 4.320 -0.002 0.000 0.255 98 K C -1.233 175.220 176.600 -0.244 0.000 0.941 98 K CA -0.791 55.402 56.287 -0.158 0.000 0.825 98 K CB 0.817 33.216 32.500 -0.168 0.000 1.119 98 K HN 0.540 nan 8.250 nan 0.000 0.430 99 F N -0.315 119.307 119.950 -0.546 0.000 2.629 99 F HA 0.486 5.011 4.527 -0.002 0.000 0.316 99 F C -1.319 174.054 175.800 -0.710 0.000 1.081 99 F CA -1.040 56.418 58.000 -0.902 0.000 0.954 99 F CB 1.475 39.558 39.000 -1.529 0.000 1.337 99 F HN 0.357 nan 8.300 nan 0.000 0.474 100 Q N 1.558 121.070 119.800 -0.481 0.000 2.337 100 Q HA 0.469 4.808 4.340 -0.002 0.000 0.270 100 Q C -1.590 174.201 176.000 -0.348 0.000 1.043 100 Q CA -0.868 54.686 55.803 -0.415 0.000 0.794 100 Q CB 2.637 31.217 28.738 -0.262 0.000 1.281 100 Q HN 0.575 nan 8.270 nan 0.000 0.446 101 F N 0.960 120.834 119.950 -0.127 0.000 2.563 101 F HA 0.149 4.675 4.527 -0.002 0.000 0.363 101 F C 0.304 176.117 175.800 0.022 0.000 1.123 101 F CA -0.241 57.749 58.000 -0.017 0.000 1.307 101 F CB 0.499 39.573 39.000 0.123 0.000 1.115 101 F HN 0.159 nan 8.300 nan 0.000 0.592 102 V N 4.898 124.978 119.914 0.277 0.000 2.448 102 V HA 0.558 4.677 4.120 -0.002 0.000 0.295 102 V C -0.447 175.820 176.094 0.289 0.000 1.025 102 V CA -0.736 61.688 62.300 0.208 0.000 0.859 102 V CB 1.512 33.409 31.823 0.123 0.000 0.988 102 V HN 0.473 nan 8.190 nan 0.000 0.431 103 L N 3.748 125.111 121.223 0.233 0.000 2.401 103 L HA 0.686 5.024 4.340 -0.002 0.000 0.266 103 L C 0.349 177.290 176.870 0.118 0.000 0.991 103 L CA -0.259 54.697 54.840 0.194 0.000 0.818 103 L CB 2.461 44.623 42.059 0.172 0.000 1.321 103 L HN 0.747 nan 8.230 nan 0.000 0.413 104 S N 0.836 116.589 115.700 0.088 0.000 2.652 104 S HA 0.751 5.220 4.470 -0.002 0.000 0.270 104 S C -0.421 174.198 174.600 0.032 0.000 1.243 104 S CA -0.605 57.629 58.200 0.057 0.000 0.999 104 S CB 1.249 64.479 63.200 0.050 0.000 0.973 104 S HN 0.769 nan 8.310 nan 0.000 0.544 105 N N -1.815 116.898 118.700 0.022 0.000 2.455 105 N HA 0.460 5.199 4.740 -0.002 0.000 0.278 105 N C 0.030 175.542 175.510 0.003 0.000 1.291 105 N CA -0.429 52.623 53.050 0.004 0.000 0.780 105 N CB 1.296 39.785 38.487 0.003 0.000 1.520 105 N HN 0.572 nan 8.380 nan 0.000 0.486 106 T N -3.702 110.848 114.554 -0.007 0.000 3.086 106 T HA 0.312 4.661 4.350 -0.002 0.000 0.250 106 T C 1.288 175.985 174.700 -0.005 0.000 1.074 106 T CA 0.298 62.395 62.100 -0.005 0.000 0.988 106 T CB -0.211 68.651 68.868 -0.010 0.000 0.988 106 T HN 0.610 nan 8.240 nan 0.000 0.530 107 A N 2.231 125.048 122.820 -0.005 0.000 1.975 107 A HA 0.361 4.680 4.320 -0.002 0.000 0.215 107 A C 1.003 178.588 177.584 0.001 0.000 1.170 107 A CA 0.707 52.741 52.037 -0.005 0.000 0.656 107 A CB -0.284 18.711 19.000 -0.008 0.000 0.821 107 A HN 0.758 nan 8.150 nan 0.000 0.449 108 N N -3.217 115.486 118.700 0.005 0.000 3.039 108 N HA 0.229 4.968 4.740 -0.002 0.000 0.257 108 N C -0.167 175.351 175.510 0.013 0.000 1.497 108 N CA 0.228 53.283 53.050 0.008 0.000 0.861 108 N CB 0.124 38.616 38.487 0.009 0.000 1.479 108 N HN -0.069 nan 8.380 nan 0.000 0.547 109 T N -2.464 112.099 114.554 0.015 0.000 3.163 109 T HA 0.362 4.711 4.350 -0.002 0.000 0.252 109 T C -0.024 174.690 174.700 0.023 0.000 1.056 109 T CA -0.128 61.983 62.100 0.018 0.000 0.947 109 T CB -0.568 68.310 68.868 0.016 0.000 1.016 109 T HN 0.244 nan 8.240 nan 0.000 0.554 110 L N 1.843 123.080 121.223 0.024 0.000 2.371 110 L HA 0.458 4.797 4.340 -0.002 0.000 0.272 110 L C 0.303 177.196 176.870 0.038 0.000 1.124 110 L CA -0.559 54.298 54.840 0.028 0.000 0.816 110 L CB 0.740 42.814 42.059 0.026 0.000 1.129 110 L HN 0.228 nan 8.230 nan 0.000 0.448 111 L N 2.759 124.008 121.223 0.043 0.000 2.418 111 L HA 0.412 4.751 4.340 -0.002 0.000 0.265 111 L C -0.333 176.577 176.870 0.068 0.000 1.143 111 L CA -0.687 54.188 54.840 0.059 0.000 0.809 111 L CB 1.114 43.209 42.059 0.061 0.000 1.124 111 L HN 0.248 nan 8.230 nan 0.000 0.456 112 V N 3.854 123.824 119.914 0.094 0.000 2.427 112 V HA 0.424 4.543 4.120 -0.002 0.000 0.286 112 V C 0.080 176.258 176.094 0.140 0.000 1.034 112 V CA -0.473 61.902 62.300 0.126 0.000 0.893 112 V CB 1.632 33.550 31.823 0.157 0.000 0.982 112 V HN 0.470 nan 8.190 nan 0.000 0.452 113 L N 3.867 125.151 121.223 0.102 0.000 2.346 113 L HA 0.593 4.931 4.340 -0.002 0.000 0.274 113 L C 0.635 177.461 176.870 -0.074 0.000 1.007 113 L CA -0.398 54.458 54.840 0.026 0.000 0.818 113 L CB 2.349 44.401 42.059 -0.011 0.000 1.284 113 L HN 0.806 nan 8.230 nan 0.000 0.424 114 S N 1.511 117.010 115.700 -0.336 0.000 2.617 114 S HA 0.579 5.048 4.470 -0.002 0.000 0.259 114 S C 0.237 174.654 174.600 -0.305 0.000 1.301 114 S CA -0.631 57.135 58.200 -0.724 0.000 0.984 114 S CB 1.167 63.782 63.200 -0.975 0.000 0.954 114 S HN 0.706 nan 8.310 nan 0.000 0.572 115 A N 1.612 124.297 122.820 -0.224 0.000 2.498 115 A HA 0.294 4.613 4.320 -0.002 0.000 0.239 115 A C 0.843 178.334 177.584 -0.155 0.000 1.068 115 A CA -0.265 51.702 52.037 -0.116 0.000 0.766 115 A CB -0.508 18.465 19.000 -0.046 0.000 1.003 115 A HN 0.954 nan 8.150 nan 0.000 0.497 116 D N 0.000 120.328 120.400 -0.121 0.000 6.856 116 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 116 D CA 0.000 53.919 54.000 -0.134 0.000 0.868 116 D CB 0.000 40.747 40.800 -0.089 0.000 0.688 116 D HN 0.000 nan 8.370 nan 0.000 0.683