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 3oqn_1_S DATA FIRST_RESID 2 DATA SEQUENCE AQKTFKVTAD SGIHARPATV LVQTASKYDA DVNLEYNGKT VNLKXIMGVM DATA SEQUENCE SLGIAKGAEI TISASGADEN DALNALEETM KSEGLGE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.010 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 Q N -0.561 119.249 119.800 0.017 0.000 2.791 3 Q HA 0.627 4.966 4.340 -0.002 0.000 0.280 3 Q C -1.958 174.065 176.000 0.039 0.000 0.928 3 Q CA -0.527 55.296 55.803 0.034 0.000 0.819 3 Q CB 1.640 30.390 28.738 0.021 0.000 1.552 3 Q HN 1.034 nan 8.270 nan 0.000 0.410 4 K N 1.224 121.668 120.400 0.073 0.000 2.487 4 K HA 0.244 4.563 4.320 -0.002 0.000 0.307 4 K C -1.877 174.795 176.600 0.121 0.000 1.160 4 K CA -0.030 56.278 56.287 0.035 0.000 1.087 4 K CB 1.362 33.893 32.500 0.050 0.000 1.390 4 K HN 0.586 nan 8.250 nan 0.000 0.453 5 T N 3.983 118.538 114.554 0.001 0.000 2.909 5 T HA 0.617 4.966 4.350 -0.002 0.000 0.289 5 T C -0.464 174.218 174.700 -0.029 0.000 1.005 5 T CA 0.016 62.175 62.100 0.098 0.000 1.084 5 T CB 0.229 69.120 68.868 0.038 0.000 0.975 5 T HN 0.269 nan 8.240 nan 0.000 0.509 6 F N 0.585 120.544 119.950 0.015 0.000 2.664 6 F HA 0.568 5.094 4.527 -0.001 0.000 0.329 6 F C 0.069 175.881 175.800 0.021 0.000 1.090 6 F CA -1.334 56.673 58.000 0.012 0.000 0.978 6 F CB 1.636 40.640 39.000 0.007 0.000 1.378 6 F HN 0.360 nan 8.300 nan 0.000 0.495 7 K N 0.869 121.411 120.400 0.237 0.000 2.675 7 K HA 0.545 4.864 4.320 -0.002 0.000 0.224 7 K C -1.231 175.439 176.600 0.117 0.000 1.003 7 K CA -0.727 55.642 56.287 0.137 0.000 1.034 7 K CB 1.187 33.736 32.500 0.081 0.000 1.218 7 K HN 0.506 nan 8.250 nan 0.000 0.507 8 V N 0.447 120.417 119.914 0.093 0.000 2.780 8 V HA -0.136 3.983 4.120 -0.002 0.000 0.301 8 V C 1.208 177.325 176.094 0.039 0.000 1.168 8 V CA 1.095 63.420 62.300 0.042 0.000 1.305 8 V CB 0.231 32.049 31.823 -0.007 0.000 0.858 8 V HN 0.953 nan 8.190 nan 0.000 0.502 9 T N 1.000 115.572 114.554 0.030 0.000 2.999 9 T HA 0.438 4.787 4.350 -0.002 0.000 0.247 9 T C 0.941 175.651 174.700 0.015 0.000 1.012 9 T CA 0.453 62.569 62.100 0.027 0.000 1.048 9 T CB 0.047 68.935 68.868 0.033 0.000 1.020 9 T HN 1.662 nan 8.240 nan 0.000 0.478 10 A N 2.432 125.256 122.820 0.005 0.000 2.520 10 A HA 0.268 4.587 4.320 -0.002 0.000 0.245 10 A C 1.112 178.698 177.584 0.004 0.000 1.072 10 A CA -0.115 51.923 52.037 0.001 0.000 0.761 10 A CB -0.120 18.874 19.000 -0.010 0.000 1.004 10 A HN 0.362 nan 8.150 nan 0.000 0.499 11 D N 1.891 122.298 120.400 0.012 0.000 2.133 11 D HA -0.183 4.456 4.640 -0.002 0.000 0.195 11 D C 2.348 178.663 176.300 0.026 0.000 0.997 11 D CA 2.175 56.186 54.000 0.018 0.000 0.840 11 D CB -0.270 40.541 40.800 0.019 0.000 0.947 11 D HN 0.725 nan 8.370 nan 0.000 0.452 12 S N -0.437 115.280 115.700 0.028 0.000 2.402 12 S HA 0.117 4.586 4.470 -0.002 0.000 0.229 12 S C 1.510 176.132 174.600 0.038 0.000 1.021 12 S CA 1.018 59.253 58.200 0.058 0.000 0.974 12 S CB -0.319 62.913 63.200 0.054 0.000 0.800 12 S HN 0.486 nan 8.310 nan 0.000 0.484 13 G N 1.849 110.629 108.800 -0.034 0.000 2.512 13 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.240 13 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.240 13 G C -0.223 174.554 174.900 -0.205 0.000 1.246 13 G CA -0.212 44.809 45.100 -0.132 0.000 0.919 13 G HN 0.499 nan 8.290 nan 0.000 0.577 14 I N 3.173 123.513 120.570 -0.384 0.000 2.212 14 I HA 0.359 4.528 4.170 -0.002 0.000 0.285 14 I C 0.682 176.544 176.117 -0.425 0.000 1.116 14 I CA 0.385 61.473 61.300 -0.353 0.000 1.644 14 I CB -1.728 36.065 38.000 -0.345 0.000 1.485 14 I HN 0.420 nan 8.210 nan 0.000 0.728 15 H N 1.412 120.443 119.070 -0.065 0.000 3.476 15 H HA 0.739 5.294 4.556 -0.001 0.000 0.317 15 H C 0.800 176.104 175.328 -0.040 0.000 1.674 15 H CA -0.021 55.996 56.048 -0.052 0.000 1.247 15 H CB 0.640 30.375 29.762 -0.046 0.000 1.740 15 H HN 0.256 nan 8.280 nan 0.000 0.667 16 A N 0.258 123.157 122.820 0.131 0.000 5.896 16 A HA -0.378 3.941 4.320 -0.002 0.000 0.309 16 A C 1.819 179.418 177.584 0.027 0.000 1.873 16 A CA 2.229 54.294 52.037 0.047 0.000 0.760 16 A CB -1.044 17.980 19.000 0.039 0.000 1.279 16 A HN 0.774 nan 8.150 nan 0.000 0.399 17 R N 0.307 120.814 120.500 0.013 0.000 2.082 17 R HA -0.009 4.330 4.340 -0.002 0.000 0.234 17 R C -0.505 175.795 176.300 -0.000 0.000 1.136 17 R CA 2.311 58.413 56.100 0.004 0.000 0.935 17 R CB -1.840 28.460 30.300 0.001 0.000 0.842 17 R HN 0.644 nan 8.270 nan 0.000 0.430 18 P HA -0.267 nan 4.420 nan 0.000 0.217 18 P C 0.945 178.230 177.300 -0.025 0.000 1.158 18 P CA 2.317 65.408 63.100 -0.014 0.000 0.887 18 P CB -0.144 31.547 31.700 -0.015 0.000 0.792 19 A N -1.412 121.395 122.820 -0.021 0.000 1.933 19 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 19 A C 2.199 179.767 177.584 -0.025 0.000 1.175 19 A CA 2.415 54.431 52.037 -0.035 0.000 0.628 19 A CB -1.821 17.169 19.000 -0.016 0.000 0.814 19 A HN 0.191 nan 8.150 nan 0.000 0.444 20 T N 0.079 114.626 114.554 -0.011 0.000 2.674 20 T HA -0.150 4.199 4.350 -0.002 0.000 0.265 20 T C 1.916 176.607 174.700 -0.015 0.000 1.039 20 T CA 1.755 63.849 62.100 -0.010 0.000 1.150 20 T CB -0.741 68.123 68.868 -0.006 0.000 0.864 20 T HN 0.208 nan 8.240 nan 0.000 0.427 21 V N 1.955 121.860 119.914 -0.015 0.000 2.250 21 V HA -0.218 3.901 4.120 -0.002 0.000 0.253 21 V C 2.436 178.520 176.094 -0.017 0.000 1.065 21 V CA 1.911 64.202 62.300 -0.015 0.000 1.039 21 V CB -1.049 30.765 31.823 -0.014 0.000 0.647 21 V HN 0.312 nan 8.190 nan 0.000 0.446 22 L N 0.236 121.441 121.223 -0.030 0.000 1.989 22 L HA -0.140 4.198 4.340 -0.002 0.000 0.211 22 L C 2.394 179.250 176.870 -0.023 0.000 1.071 22 L CA 1.999 56.816 54.840 -0.039 0.000 0.749 22 L CB -0.558 41.454 42.059 -0.077 0.000 0.890 22 L HN 0.170 nan 8.230 nan 0.000 0.431 23 V N -0.284 119.616 119.914 -0.023 0.000 2.392 23 V HA -0.342 3.777 4.120 -0.002 0.000 0.249 23 V C 2.509 178.601 176.094 -0.004 0.000 1.059 23 V CA 2.157 64.449 62.300 -0.013 0.000 1.051 23 V CB -0.972 30.843 31.823 -0.013 0.000 0.658 23 V HN 0.593 nan 8.190 nan 0.000 0.455 24 Q N -0.223 119.572 119.800 -0.008 0.000 2.020 24 Q HA -0.145 4.194 4.340 -0.002 0.000 0.198 24 Q C 2.393 178.388 176.000 -0.007 0.000 0.974 24 Q CA 1.854 57.650 55.803 -0.012 0.000 0.829 24 Q CB -0.533 28.195 28.738 -0.016 0.000 0.894 24 Q HN 0.560 nan 8.270 nan 0.000 0.433 25 T N 1.122 115.683 114.554 0.011 0.000 2.869 25 T HA -0.172 4.177 4.350 -0.002 0.000 0.270 25 T C 1.711 176.488 174.700 0.128 0.000 1.082 25 T CA 1.210 63.340 62.100 0.051 0.000 1.123 25 T CB -0.150 68.757 68.868 0.066 0.000 0.856 25 T HN 0.382 nan 8.240 nan 0.000 0.499 26 A N 0.811 123.688 122.820 0.094 0.000 2.030 26 A HA 0.105 4.424 4.320 -0.002 0.000 0.215 26 A C 2.410 180.063 177.584 0.115 0.000 1.164 26 A CA 0.932 53.055 52.037 0.144 0.000 0.697 26 A CB -0.211 18.830 19.000 0.069 0.000 0.827 26 A HN 0.458 nan 8.150 nan 0.000 0.457 27 S N 0.905 116.622 115.700 0.028 0.000 2.515 27 S HA -0.088 4.381 4.470 -0.002 0.000 0.231 27 S C 1.411 175.967 174.600 -0.072 0.000 0.987 27 S CA 1.155 59.349 58.200 -0.009 0.000 0.936 27 S CB -0.208 62.979 63.200 -0.021 0.000 0.766 27 S HN 0.775 nan 8.310 nan 0.000 0.528 28 K N 0.382 120.671 120.400 -0.186 0.000 2.487 28 K HA 0.107 4.426 4.320 -0.002 0.000 0.192 28 K C -0.701 175.526 176.600 -0.622 0.000 1.027 28 K CA 0.399 56.432 56.287 -0.425 0.000 1.054 28 K CB -0.123 32.025 32.500 -0.587 0.000 0.824 28 K HN 0.357 nan 8.250 nan 0.000 0.510 29 Y N 0.554 120.853 120.300 -0.001 0.000 2.446 29 Y HA 0.164 4.713 4.550 -0.002 0.000 0.345 29 Y C 0.372 176.273 175.900 0.002 0.000 0.984 29 Y CA -1.316 56.785 58.100 0.001 0.000 1.058 29 Y CB 1.750 40.212 38.460 0.003 0.000 1.220 29 Y HN -0.146 nan 8.280 nan 0.000 0.455 30 D N 1.599 122.089 120.400 0.149 0.000 2.178 30 D HA -0.059 4.580 4.640 -0.002 0.000 0.201 30 D C 0.594 176.943 176.300 0.082 0.000 0.980 30 D CA 1.191 55.241 54.000 0.084 0.000 0.842 30 D CB 0.072 40.910 40.800 0.064 0.000 0.948 30 D HN 0.606 nan 8.370 nan 0.000 0.472 31 A N 1.413 124.294 122.820 0.103 0.000 2.515 31 A HA 0.030 4.349 4.320 -0.002 0.000 0.263 31 A C -0.477 177.143 177.584 0.061 0.000 1.096 31 A CA -0.257 51.818 52.037 0.064 0.000 0.769 31 A CB 0.111 19.134 19.000 0.038 0.000 1.040 31 A HN 0.009 nan 8.150 nan 0.000 0.505 32 D N 2.771 123.196 120.400 0.042 0.000 2.383 32 D HA 0.161 4.800 4.640 -0.002 0.000 0.275 32 D C 0.068 176.387 176.300 0.033 0.000 1.344 32 D CA 0.537 54.558 54.000 0.036 0.000 0.984 32 D CB 0.108 40.923 40.800 0.026 0.000 1.104 32 D HN 0.157 nan 8.370 nan 0.000 0.524 33 V N 3.947 123.885 119.914 0.040 0.000 2.498 33 V HA 0.167 4.286 4.120 -0.002 0.000 0.279 33 V C 0.664 176.772 176.094 0.024 0.000 1.048 33 V CA -0.632 61.687 62.300 0.031 0.000 0.967 33 V CB 1.075 32.923 31.823 0.041 0.000 0.988 33 V HN 0.410 nan 8.190 nan 0.000 0.473 34 N N 3.080 121.793 118.700 0.021 0.000 2.525 34 N HA 0.744 5.483 4.740 -0.002 0.000 0.288 34 N C -1.239 174.282 175.510 0.019 0.000 1.242 34 N CA -0.591 52.471 53.050 0.020 0.000 0.905 34 N CB 2.510 41.011 38.487 0.023 0.000 1.258 34 N HN 0.512 nan 8.380 nan 0.000 0.551 35 L N 0.369 121.605 121.223 0.022 0.000 2.528 35 L HA 0.373 4.712 4.340 -0.002 0.000 0.267 35 L C -0.974 175.927 176.870 0.052 0.000 0.961 35 L CA -0.293 54.562 54.840 0.025 0.000 0.866 35 L CB 1.509 43.566 42.059 -0.003 0.000 1.248 35 L HN 0.406 nan 8.230 nan 0.000 0.404 36 E N 3.821 124.066 120.200 0.076 0.000 2.195 36 E HA 0.388 4.737 4.350 -0.002 0.000 0.271 36 E C -2.157 174.547 176.600 0.173 0.000 0.923 36 E CA -0.506 55.953 56.400 0.097 0.000 0.790 36 E CB 2.100 31.839 29.700 0.064 0.000 1.155 36 E HN 0.611 nan 8.360 nan 0.000 0.402 37 Y N 4.622 124.926 120.300 0.006 0.000 2.390 37 Y HA 0.195 4.745 4.550 -0.001 0.000 0.324 37 Y C 0.302 176.206 175.900 0.006 0.000 1.151 37 Y CA -0.537 57.566 58.100 0.005 0.000 1.053 37 Y CB 0.890 39.347 38.460 -0.004 0.000 1.277 37 Y HN 0.794 nan 8.280 nan 0.000 0.432 38 N N 3.282 121.589 118.700 -0.654 0.000 2.809 38 N HA -0.255 4.484 4.740 -0.002 0.000 0.244 38 N C 0.676 176.052 175.510 -0.223 0.000 1.018 38 N CA 2.201 54.905 53.050 -0.577 0.000 0.917 38 N CB -1.065 36.901 38.487 -0.869 0.000 1.130 38 N HN 1.708 nan 8.380 nan 0.000 0.591 39 G N -0.960 107.771 108.800 -0.116 0.000 2.705 39 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.193 39 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.193 39 G C -0.429 174.468 174.900 -0.004 0.000 1.015 39 G CA 0.281 45.352 45.100 -0.048 0.000 0.743 39 G HN 0.556 nan 8.290 nan 0.000 0.476 40 K N 1.360 121.776 120.400 0.026 0.000 2.203 40 K HA 0.749 5.068 4.320 -0.002 0.000 0.251 40 K C -1.178 175.461 176.600 0.066 0.000 0.944 40 K CA -0.486 55.830 56.287 0.047 0.000 0.829 40 K CB 1.800 34.335 32.500 0.057 0.000 1.125 40 K HN 0.072 nan 8.250 nan 0.000 0.430 41 T N 0.854 115.437 114.554 0.049 0.000 2.807 41 T HA 0.461 4.810 4.350 -0.002 0.000 0.279 41 T C -0.013 174.710 174.700 0.039 0.000 0.993 41 T CA -0.805 61.323 62.100 0.047 0.000 0.970 41 T CB 1.320 70.209 68.868 0.035 0.000 0.950 41 T HN 0.543 nan 8.240 nan 0.000 0.441 42 V N 0.581 120.517 119.914 0.036 0.000 2.960 42 V HA 0.684 4.803 4.120 -0.002 0.000 0.315 42 V C -0.137 175.968 176.094 0.018 0.000 1.087 42 V CA -1.322 60.993 62.300 0.025 0.000 0.982 42 V CB 1.987 33.822 31.823 0.021 0.000 1.039 42 V HN 0.737 nan 8.190 nan 0.000 0.437 43 N N 1.775 120.484 118.700 0.014 0.000 2.416 43 N HA 0.120 4.859 4.740 -0.002 0.000 0.265 43 N C 0.513 176.028 175.510 0.008 0.000 1.195 43 N CA 0.114 53.172 53.050 0.013 0.000 0.943 43 N CB 0.851 39.345 38.487 0.012 0.000 1.115 43 N HN 0.952 nan 8.380 nan 0.000 0.481 44 L N 2.825 124.052 121.223 0.007 0.000 2.456 44 L HA -0.014 4.325 4.340 -0.002 0.000 0.224 44 L C 0.914 177.785 176.870 0.003 0.000 1.148 44 L CA 0.845 55.683 54.840 -0.003 0.000 0.825 44 L CB 0.053 42.107 42.059 -0.008 0.000 0.937 44 L HN 0.473 nan 8.230 nan 0.000 0.450 48 M N 1.254 120.856 119.600 0.002 0.000 2.080 48 M HA -0.114 4.365 4.480 -0.002 0.000 0.260 48 M C 2.174 178.478 176.300 0.007 0.000 1.068 48 M CA 2.701 58.004 55.300 0.005 0.000 1.109 48 M CB -0.633 31.969 32.600 0.004 0.000 1.342 48 M HN 0.442 nan 8.290 nan 0.000 0.405 49 G N 0.063 108.867 108.800 0.005 0.000 2.511 49 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.216 49 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.216 49 G C 1.440 176.339 174.900 -0.001 0.000 1.218 49 G CA 1.150 46.254 45.100 0.006 0.000 0.788 49 G HN 0.316 nan 8.290 nan 0.000 0.560 50 V N 1.205 121.112 119.914 -0.012 0.000 2.282 50 V HA -0.277 3.842 4.120 -0.002 0.000 0.249 50 V C 2.956 179.030 176.094 -0.034 0.000 1.057 50 V CA 2.383 64.662 62.300 -0.035 0.000 1.032 50 V CB -0.470 31.328 31.823 -0.042 0.000 0.645 50 V HN 0.395 nan 8.190 nan 0.000 0.447 51 M N 0.659 120.263 119.600 0.008 0.000 2.254 51 M HA -0.092 4.386 4.480 -0.002 0.000 0.265 51 M C 2.267 178.605 176.300 0.065 0.000 1.066 51 M CA 1.808 57.148 55.300 0.066 0.000 1.123 51 M CB -0.583 32.054 32.600 0.062 0.000 1.388 51 M HN 0.551 nan 8.290 nan 0.000 0.425 52 S N 0.306 116.024 115.700 0.030 0.000 2.595 52 S HA -0.039 4.430 4.470 -0.002 0.000 0.235 52 S C 1.595 176.214 174.600 0.032 0.000 0.974 52 S CA 0.526 58.744 58.200 0.029 0.000 0.942 52 S CB -0.356 62.857 63.200 0.022 0.000 0.766 52 S HN 0.254 nan 8.310 nan 0.000 0.536 53 L N 1.454 122.680 121.223 0.004 0.000 2.102 53 L HA 0.361 4.700 4.340 -0.002 0.000 0.202 53 L C 2.199 179.025 176.870 -0.073 0.000 1.076 53 L CA 1.706 56.523 54.840 -0.039 0.000 0.761 53 L CB -1.376 40.597 42.059 -0.144 0.000 0.921 53 L HN 0.569 nan 8.230 nan 0.000 0.444 54 G N -0.665 108.107 108.800 -0.048 0.000 2.143 54 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.249 54 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.249 54 G C 0.527 175.279 174.900 -0.246 0.000 0.981 54 G CA 0.120 45.245 45.100 0.043 0.000 0.665 54 G HN 0.301 nan 8.290 nan 0.000 0.528 55 I N 1.521 121.722 120.570 -0.615 0.000 3.477 55 I HA 0.107 4.276 4.170 -0.002 0.000 0.295 55 I C 1.374 177.231 176.117 -0.433 0.000 1.225 55 I CA 0.840 61.652 61.300 -0.813 0.000 1.431 55 I CB -0.515 37.046 38.000 -0.731 0.000 1.516 55 I HN 0.463 nan 8.210 nan 0.000 0.603 56 A N 7.500 130.209 122.820 -0.184 0.000 2.271 56 A HA 0.327 4.646 4.320 -0.002 0.000 0.288 56 A C 0.484 178.055 177.584 -0.020 0.000 1.094 56 A CA -0.679 51.324 52.037 -0.057 0.000 0.828 56 A CB 0.607 19.632 19.000 0.041 0.000 1.091 56 A HN 0.618 nan 8.150 nan 0.000 0.493 57 K N 0.374 120.772 120.400 -0.004 0.000 2.524 57 K HA 0.188 4.507 4.320 -0.002 0.000 0.279 57 K C 0.716 177.339 176.600 0.039 0.000 0.993 57 K CA 1.499 57.793 56.287 0.013 0.000 1.030 57 K CB -0.312 32.197 32.500 0.016 0.000 0.891 57 K HN 1.906 nan 8.250 nan 0.000 0.488 58 G N 1.807 110.634 108.800 0.046 0.000 2.470 58 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.286 58 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.286 58 G C -0.335 174.615 174.900 0.083 0.000 1.115 58 G CA 0.148 45.282 45.100 0.056 0.000 1.122 58 G HN 0.862 nan 8.290 nan 0.000 0.522 59 A N 0.022 122.909 122.820 0.111 0.000 2.587 59 A HA 0.882 5.201 4.320 -0.002 0.000 0.293 59 A C -0.334 177.355 177.584 0.175 0.000 1.087 59 A CA -0.668 51.478 52.037 0.183 0.000 0.692 59 A CB 1.307 20.528 19.000 0.369 0.000 1.291 59 A HN 0.495 nan 8.150 nan 0.000 0.407 60 E N 0.501 120.798 120.200 0.163 0.000 2.191 60 E HA 0.669 5.018 4.350 -0.002 0.000 0.274 60 E C -0.800 175.924 176.600 0.206 0.000 0.948 60 E CA -0.502 55.984 56.400 0.143 0.000 0.802 60 E CB 2.171 31.910 29.700 0.066 0.000 1.137 60 E HN 0.659 nan 8.360 nan 0.000 0.397 61 I N -2.045 118.645 120.570 0.201 0.000 2.913 61 I HA 0.522 4.691 4.170 -0.002 0.000 0.302 61 I C -0.843 175.382 176.117 0.180 0.000 1.246 61 I CA -0.886 60.532 61.300 0.196 0.000 1.010 61 I CB 2.515 40.611 38.000 0.159 0.000 1.259 61 I HN 0.233 nan 8.210 nan 0.000 0.434 62 T N 4.254 118.890 114.554 0.137 0.000 2.856 62 T HA 0.676 5.025 4.350 -0.002 0.000 0.283 62 T C -0.250 174.514 174.700 0.107 0.000 1.008 62 T CA -0.396 61.781 62.100 0.130 0.000 0.997 62 T CB 1.828 70.746 68.868 0.083 0.000 0.992 62 T HN 0.484 nan 8.240 nan 0.000 0.454 63 I N 3.012 123.659 120.570 0.128 0.000 2.502 63 I HA 0.255 4.424 4.170 -0.002 0.000 0.276 63 I C 0.760 176.916 176.117 0.066 0.000 1.057 63 I CA -0.645 60.704 61.300 0.081 0.000 1.163 63 I CB 0.902 38.951 38.000 0.081 0.000 1.288 63 I HN 0.730 nan 8.210 nan 0.000 0.479 64 S N 4.523 120.248 115.700 0.043 0.000 2.671 64 S HA 0.884 5.353 4.470 -0.002 0.000 0.272 64 S C -0.003 174.608 174.600 0.017 0.000 1.174 64 S CA -0.492 57.725 58.200 0.029 0.000 1.004 64 S CB 2.103 65.318 63.200 0.025 0.000 1.077 64 S HN 0.766 nan 8.310 nan 0.000 0.553 65 A N 0.691 123.516 122.820 0.010 0.000 2.528 65 A HA 0.555 4.874 4.320 -0.002 0.000 0.306 65 A C -0.525 177.061 177.584 0.002 0.000 1.042 65 A CA -0.328 51.711 52.037 0.003 0.000 0.950 65 A CB 0.215 19.203 19.000 -0.020 0.000 1.374 65 A HN 1.781 nan 8.150 nan 0.000 0.387 66 S N 1.594 117.300 115.700 0.010 0.000 2.557 66 S HA 0.988 5.457 4.470 -0.002 0.000 0.291 66 S C 0.215 174.824 174.600 0.015 0.000 1.116 66 S CA 0.334 58.540 58.200 0.009 0.000 0.992 66 S CB 1.501 64.707 63.200 0.010 0.000 1.028 66 S HN 2.789 nan 8.310 nan 0.000 0.484 67 G N 1.758 110.566 108.800 0.013 0.000 2.260 67 G HA2 0.489 4.448 3.960 -0.002 0.000 0.250 67 G HA3 0.489 4.448 3.960 -0.002 0.000 0.250 67 G C 0.498 175.409 174.900 0.019 0.000 1.340 67 G CA -0.024 45.087 45.100 0.018 0.000 1.056 67 G HN 1.503 nan 8.290 nan 0.000 0.471 68 A N 0.367 123.204 122.820 0.028 0.000 1.952 68 A HA 0.151 4.470 4.320 -0.002 0.000 0.206 68 A C 1.431 179.033 177.584 0.030 0.000 1.213 68 A CA 2.671 54.727 52.037 0.031 0.000 0.690 68 A CB -1.297 17.728 19.000 0.042 0.000 0.854 68 A HN 1.611 nan 8.150 nan 0.000 0.485 69 D N 0.267 120.698 120.400 0.052 0.000 2.671 69 D HA 0.190 4.829 4.640 -0.002 0.000 0.228 69 D C 0.498 176.779 176.300 -0.032 0.000 1.102 69 D CA 0.482 54.502 54.000 0.034 0.000 1.044 69 D CB -0.397 40.483 40.800 0.133 0.000 1.113 69 D HN 0.779 nan 8.370 nan 0.000 0.480 70 E N -0.311 119.870 120.200 -0.032 0.000 2.474 70 E HA -0.105 4.244 4.350 -0.002 0.000 0.194 70 E C 1.081 177.638 176.600 -0.073 0.000 1.041 70 E CA -0.223 56.149 56.400 -0.047 0.000 0.874 70 E CB 0.054 29.743 29.700 -0.018 0.000 0.914 70 E HN 0.198 nan 8.360 nan 0.000 0.498 71 N N 2.064 120.717 118.700 -0.077 0.000 2.418 71 N HA -0.108 4.631 4.740 -0.002 0.000 0.199 71 N C 1.177 176.616 175.510 -0.118 0.000 1.044 71 N CA 1.552 54.557 53.050 -0.074 0.000 0.943 71 N CB -0.059 38.401 38.487 -0.044 0.000 1.154 71 N HN 0.146 nan 8.380 nan 0.000 0.467 72 D N 1.178 121.504 120.400 -0.124 0.000 2.239 72 D HA -0.116 4.523 4.640 -0.002 0.000 0.202 72 D C 1.703 177.798 176.300 -0.341 0.000 0.993 72 D CA 1.290 55.200 54.000 -0.150 0.000 0.874 72 D CB -0.507 40.246 40.800 -0.078 0.000 0.922 72 D HN 0.379 nan 8.370 nan 0.000 0.464 73 A N 0.550 123.044 122.820 -0.543 0.000 1.835 73 A HA -0.095 4.224 4.320 -0.002 0.000 0.215 73 A C 2.151 179.498 177.584 -0.395 0.000 1.199 73 A CA 1.288 52.785 52.037 -0.900 0.000 0.615 73 A CB -1.130 17.474 19.000 -0.660 0.000 0.838 73 A HN 0.237 nan 8.150 nan 0.000 0.444 74 L N 0.390 121.490 121.223 -0.205 0.000 2.051 74 L HA -0.276 4.063 4.340 -0.002 0.000 0.214 74 L C 2.124 178.975 176.870 -0.033 0.000 1.076 74 L CA 2.430 57.227 54.840 -0.071 0.000 0.758 74 L CB -0.832 41.210 42.059 -0.029 0.000 0.890 74 L HN 0.499 nan 8.230 nan 0.000 0.433 75 N N -0.867 117.795 118.700 -0.063 0.000 2.069 75 N HA -0.191 4.548 4.740 -0.002 0.000 0.191 75 N C 1.818 177.326 175.510 -0.003 0.000 1.031 75 N CA 1.625 54.662 53.050 -0.020 0.000 0.852 75 N CB -0.457 38.011 38.487 -0.031 0.000 1.018 75 N HN 0.470 nan 8.380 nan 0.000 0.423 76 A N 1.115 123.908 122.820 -0.045 0.000 1.841 76 A HA -0.147 4.171 4.320 -0.002 0.000 0.216 76 A C 2.189 179.795 177.584 0.038 0.000 1.199 76 A CA 1.369 53.419 52.037 0.022 0.000 0.621 76 A CB -1.145 17.898 19.000 0.073 0.000 0.835 76 A HN 0.241 nan 8.150 nan 0.000 0.445 77 L N -0.739 120.493 121.223 0.015 0.000 2.051 77 L HA -0.290 4.049 4.340 -0.002 0.000 0.214 77 L C 2.653 179.520 176.870 -0.006 0.000 1.076 77 L CA 2.013 56.850 54.840 -0.004 0.000 0.758 77 L CB -0.765 41.274 42.059 -0.032 0.000 0.890 77 L HN 0.518 nan 8.230 nan 0.000 0.433 78 E N -0.029 120.222 120.200 0.087 0.000 2.077 78 E HA -0.236 4.113 4.350 -0.002 0.000 0.193 78 E C 2.111 178.802 176.600 0.152 0.000 0.989 78 E CA 1.413 57.956 56.400 0.237 0.000 0.800 78 E CB -0.069 29.787 29.700 0.259 0.000 0.746 78 E HN 0.570 nan 8.360 nan 0.000 0.452 79 E N 0.011 120.263 120.200 0.086 0.000 2.110 79 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 79 E C 2.095 178.724 176.600 0.048 0.000 0.988 79 E CA 1.453 57.892 56.400 0.064 0.000 0.804 79 E CB -0.053 29.677 29.700 0.049 0.000 0.745 79 E HN 0.188 nan 8.360 nan 0.000 0.458 80 T N 1.371 115.944 114.554 0.031 0.000 2.770 80 T HA -0.098 4.251 4.350 -0.002 0.000 0.263 80 T C 1.853 176.547 174.700 -0.010 0.000 1.039 80 T CA 0.796 62.901 62.100 0.008 0.000 1.142 80 T CB -0.077 68.789 68.868 -0.003 0.000 0.868 80 T HN 0.080 nan 8.240 nan 0.000 0.435 81 M N 1.708 121.283 119.600 -0.041 0.000 2.192 81 M HA -0.183 4.296 4.480 -0.002 0.000 0.259 81 M C 2.144 178.455 176.300 0.019 0.000 1.071 81 M CA 1.686 56.937 55.300 -0.082 0.000 1.082 81 M CB -0.675 31.786 32.600 -0.231 0.000 1.373 81 M HN 0.476 nan 8.290 nan 0.000 0.408 82 K N -1.206 119.231 120.400 0.062 0.000 2.308 82 K HA 0.080 4.399 4.320 -0.002 0.000 0.197 82 K C 1.668 178.290 176.600 0.036 0.000 1.049 82 K CA 1.040 57.366 56.287 0.065 0.000 0.991 82 K CB -0.333 32.216 32.500 0.082 0.000 0.836 82 K HN 0.193 nan 8.250 nan 0.000 0.500 83 S N 0.388 116.104 115.700 0.027 0.000 2.561 83 S HA -0.010 4.459 4.470 -0.002 0.000 0.225 83 S C 1.147 175.753 174.600 0.010 0.000 0.977 83 S CA 0.651 58.862 58.200 0.018 0.000 0.926 83 S CB 0.082 63.292 63.200 0.018 0.000 0.769 83 S HN 0.372 nan 8.310 nan 0.000 0.533 84 E N 0.588 120.791 120.200 0.004 0.000 2.758 84 E HA 0.378 4.727 4.350 -0.002 0.000 0.215 84 E C 0.634 177.232 176.600 -0.003 0.000 0.985 84 E CA 0.243 56.641 56.400 -0.004 0.000 1.102 84 E CB 0.415 30.105 29.700 -0.015 0.000 1.042 84 E HN 0.478 nan 8.360 nan 0.000 0.480 85 G N 1.560 110.364 108.800 0.008 0.000 2.386 85 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.295 85 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.295 85 G C 0.292 175.196 174.900 0.006 0.000 0.979 85 G CA 0.700 45.808 45.100 0.013 0.000 1.193 85 G HN 0.360 nan 8.290 nan 0.000 0.508 86 L N 0.156 121.379 121.223 0.001 0.000 3.141 86 L HA 0.522 4.861 4.340 -0.002 0.000 0.267 86 L C 1.241 178.119 176.870 0.012 0.000 1.281 86 L CA 0.047 54.873 54.840 -0.024 0.000 1.037 86 L CB -0.204 41.807 42.059 -0.080 0.000 1.407 86 L HN 1.101 nan 8.230 nan 0.000 0.566 87 G N 0.551 109.398 108.800 0.079 0.000 2.619 87 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.686 87 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.686 87 G C -0.923 174.172 174.900 0.325 0.000 1.256 87 G CA -0.891 44.310 45.100 0.168 0.000 0.826 87 G HN 0.202 nan 8.290 nan 0.000 0.619 88 E N 0.000 120.347 120.200 0.245 0.000 2.725 88 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 88 E CA 0.000 56.466 56.400 0.110 0.000 0.976 88 E CB 0.000 29.706 29.700 0.010 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440