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 1b21_1_C DATA FIRST_RESID 2 DATA SEQUENCE QVINTFDGVA DYLQTYHKLP DNYITKSEAQ ALGWVASKGN LADVAPGKSI DATA SEQUENCE GGDIFSNREG KLPGKSGSTW READINYTSG FRNSDRILYS SNWLIYKTTD DATA SEQUENCE HYQTFTKIR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.851 176.000 -0.248 0.000 1.003 2 Q CA 0.000 55.719 55.803 -0.140 0.000 1.022 2 Q CB 0.000 28.695 28.738 -0.072 0.000 1.108 3 V N 1.496 121.307 119.914 -0.173 0.000 2.347 3 V HA 0.848 4.967 4.120 -0.001 0.000 0.280 3 V C -0.800 175.198 176.094 -0.160 0.000 1.021 3 V CA -0.210 61.983 62.300 -0.178 0.000 0.847 3 V CB 0.599 32.339 31.823 -0.138 0.000 0.990 3 V HN 0.765 nan 8.190 nan 0.000 0.444 4 I N 4.651 125.120 120.570 -0.169 0.000 2.841 4 I HA 0.470 4.640 4.170 -0.001 0.000 0.298 4 I C -0.228 175.850 176.117 -0.065 0.000 1.304 4 I CA -0.319 60.920 61.300 -0.102 0.000 1.019 4 I CB 2.561 40.516 38.000 -0.075 0.000 1.282 4 I HN 0.608 nan 8.210 nan 0.000 0.432 5 N N 0.982 119.656 118.700 -0.045 0.000 2.286 5 N HA 0.080 4.820 4.740 -0.001 0.000 0.245 5 N C -0.525 174.954 175.510 -0.051 0.000 1.363 5 N CA -0.282 52.762 53.050 -0.009 0.000 0.822 5 N CB 0.268 38.702 38.487 -0.087 0.000 1.345 5 N HN 0.640 nan 8.380 nan 0.000 0.494 6 T N -3.148 111.379 114.554 -0.045 0.000 2.927 6 T HA 0.459 4.808 4.350 -0.001 0.000 0.281 6 T C 0.925 175.599 174.700 -0.044 0.000 0.998 6 T CA -0.558 61.490 62.100 -0.086 0.000 1.019 6 T CB 0.620 69.483 68.868 -0.007 0.000 1.061 6 T HN -0.143 nan 8.240 nan 0.000 0.518 7 F N 0.579 120.566 119.950 0.063 0.000 2.102 7 F HA -0.024 4.503 4.527 -0.001 0.000 0.298 7 F C 2.445 178.285 175.800 0.067 0.000 1.105 7 F CA 1.398 59.439 58.000 0.069 0.000 1.239 7 F CB -0.577 38.455 39.000 0.054 0.000 0.991 7 F HN 0.609 nan 8.300 nan 0.000 0.474 8 D N -0.414 120.130 120.400 0.240 0.000 2.123 8 D HA -0.089 4.550 4.640 -0.001 0.000 0.200 8 D C 2.505 178.880 176.300 0.125 0.000 0.976 8 D CA 1.432 55.524 54.000 0.154 0.000 0.831 8 D CB -0.717 40.151 40.800 0.113 0.000 0.974 8 D HN 0.340 nan 8.370 nan 0.000 0.469 9 G N 0.897 109.761 108.800 0.107 0.000 2.421 9 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.216 9 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.216 9 G C 1.868 176.845 174.900 0.128 0.000 1.171 9 G CA 0.747 45.906 45.100 0.098 0.000 0.775 9 G HN 0.217 nan 8.290 nan 0.000 0.543 10 V N 1.480 121.467 119.914 0.122 0.000 2.427 10 V HA -0.049 4.071 4.120 -0.001 0.000 0.248 10 V C 3.280 179.458 176.094 0.140 0.000 1.051 10 V CA 1.776 64.152 62.300 0.126 0.000 1.048 10 V CB -0.741 31.144 31.823 0.103 0.000 0.666 10 V HN 0.476 nan 8.190 nan 0.000 0.456 11 A N 0.201 123.115 122.820 0.156 0.000 1.877 11 A HA -0.250 4.070 4.320 -0.001 0.000 0.216 11 A C 2.008 179.650 177.584 0.096 0.000 1.186 11 A CA 2.094 54.219 52.037 0.147 0.000 0.620 11 A CB -0.624 18.473 19.000 0.162 0.000 0.822 11 A HN 0.519 nan 8.150 nan 0.000 0.443 12 D N -1.725 118.728 120.400 0.088 0.000 2.097 12 D HA -0.151 4.489 4.640 -0.001 0.000 0.195 12 D C 1.715 178.012 176.300 -0.005 0.000 0.989 12 D CA 1.504 55.525 54.000 0.034 0.000 0.827 12 D CB -0.516 40.315 40.800 0.052 0.000 0.966 12 D HN 0.589 nan 8.370 nan 0.000 0.456 13 Y N 1.129 121.416 120.300 -0.022 0.000 2.181 13 Y HA -0.157 4.392 4.550 -0.001 0.000 0.288 13 Y C 2.255 178.080 175.900 -0.124 0.000 1.146 13 Y CA 1.248 59.361 58.100 0.023 0.000 1.164 13 Y CB -0.253 38.245 38.460 0.063 0.000 0.982 13 Y HN -0.083 nan 8.280 nan 0.000 0.515 14 L N -0.302 120.916 121.223 -0.007 0.000 2.027 14 L HA -0.267 4.073 4.340 -0.001 0.000 0.206 14 L C 2.508 179.046 176.870 -0.553 0.000 1.074 14 L CA 1.633 56.327 54.840 -0.244 0.000 0.745 14 L CB -0.548 41.450 42.059 -0.103 0.000 0.898 14 L HN 0.268 nan 8.230 nan 0.000 0.433 15 Q N -1.098 118.519 119.800 -0.305 0.000 2.167 15 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 15 Q C 2.061 177.738 176.000 -0.537 0.000 0.970 15 Q CA 1.809 57.428 55.803 -0.308 0.000 0.855 15 Q CB -0.073 28.617 28.738 -0.080 0.000 0.911 15 Q HN 0.521 nan 8.270 nan 0.000 0.438 16 T N -0.485 113.653 114.554 -0.692 0.000 2.852 16 T HA -0.049 4.301 4.350 -0.001 0.000 0.256 16 T C 0.894 174.703 174.700 -1.485 0.000 1.038 16 T CA 0.924 62.431 62.100 -0.989 0.000 1.141 16 T CB -0.089 68.157 68.868 -1.037 0.000 0.869 16 T HN 0.266 nan 8.240 nan 0.000 0.439 17 Y N 0.061 119.709 120.300 -1.087 0.000 2.458 17 Y HA 0.292 4.841 4.550 -0.001 0.000 0.256 17 Y C 0.333 175.701 175.900 -0.886 0.000 1.159 17 Y CA -0.975 56.534 58.100 -0.986 0.000 1.261 17 Y CB -0.703 37.165 38.460 -0.987 0.000 1.119 17 Y HN 0.398 nan 8.280 nan 0.000 0.524 18 H N 0.590 119.259 119.070 -0.667 0.000 2.692 18 H HA -0.213 4.342 4.556 -0.001 0.000 0.316 18 H C -0.148 175.024 175.328 -0.261 0.000 1.176 18 H CA 0.815 56.297 56.048 -0.945 0.000 1.142 18 H CB -1.615 27.806 29.762 -0.569 0.000 1.475 18 H HN 0.480 nan 8.280 nan 0.000 0.423 19 K N -1.064 119.283 120.400 -0.087 0.000 2.660 19 K HA 0.472 4.791 4.320 -0.001 0.000 0.285 19 K C -1.367 175.351 176.600 0.196 0.000 0.997 19 K CA -1.096 55.282 56.287 0.151 0.000 0.861 19 K CB 1.309 33.910 32.500 0.168 0.000 1.469 19 K HN 0.042 nan 8.250 nan 0.000 0.395 20 L N 1.707 123.025 121.223 0.159 0.000 2.453 20 L HA 0.423 4.762 4.340 -0.001 0.000 0.261 20 L C -1.897 175.053 176.870 0.133 0.000 1.179 20 L CA -1.939 52.961 54.840 0.100 0.000 0.813 20 L CB 0.419 42.472 42.059 -0.010 0.000 1.110 20 L HN 0.609 nan 8.230 nan 0.000 0.466 21 P HA -0.029 nan 4.420 nan 0.000 0.271 21 P C -0.204 177.066 177.300 -0.050 0.000 1.244 21 P CA -0.179 62.694 63.100 -0.379 0.000 0.793 21 P CB 0.506 31.873 31.700 -0.554 0.000 0.984 22 D N -0.045 120.292 120.400 -0.105 0.000 2.350 22 D HA -0.133 4.506 4.640 -0.001 0.000 0.216 22 D C 1.176 177.426 176.300 -0.084 0.000 0.968 22 D CA 0.706 54.675 54.000 -0.051 0.000 0.894 22 D CB -0.410 40.355 40.800 -0.058 0.000 0.909 22 D HN 0.294 nan 8.370 nan 0.000 0.520 23 N N -0.537 118.055 118.700 -0.180 0.000 2.461 23 N HA -0.132 4.608 4.740 -0.001 0.000 0.188 23 N C -0.461 174.794 175.510 -0.425 0.000 1.134 23 N CA 0.123 52.991 53.050 -0.303 0.000 0.878 23 N CB -0.272 37.976 38.487 -0.399 0.000 0.972 23 N HN 0.181 nan 8.380 nan 0.000 0.456 24 Y N 1.492 121.761 120.300 -0.051 0.000 2.342 24 Y HA 0.508 5.057 4.550 -0.001 0.000 0.334 24 Y C 0.700 176.589 175.900 -0.019 0.000 1.067 24 Y CA -1.099 56.983 58.100 -0.030 0.000 1.128 24 Y CB 1.287 39.750 38.460 0.004 0.000 1.200 24 Y HN -0.038 nan 8.280 nan 0.000 0.464 25 I N -0.419 120.219 120.570 0.113 0.000 2.647 25 I HA 0.651 4.821 4.170 -0.001 0.000 0.295 25 I C -0.055 176.101 176.117 0.066 0.000 1.078 25 I CA -1.110 60.227 61.300 0.063 0.000 1.048 25 I CB 2.147 40.146 38.000 -0.002 0.000 1.239 25 I HN 0.564 nan 8.210 nan 0.000 0.421 26 T N 0.905 115.508 114.554 0.082 0.000 2.766 26 T HA 0.285 4.634 4.350 -0.001 0.000 0.295 26 T C 0.825 175.577 174.700 0.087 0.000 1.024 26 T CA -0.292 61.864 62.100 0.092 0.000 1.018 26 T CB 1.296 70.225 68.868 0.102 0.000 1.002 26 T HN 0.804 nan 8.240 nan 0.000 0.532 27 K N 0.151 120.631 120.400 0.133 0.000 2.063 27 K HA -0.104 4.215 4.320 -0.001 0.000 0.208 27 K C 2.735 179.482 176.600 0.246 0.000 1.048 27 K CA 1.423 57.857 56.287 0.246 0.000 0.928 27 K CB -0.534 32.156 32.500 0.315 0.000 0.713 27 K HN 0.596 nan 8.250 nan 0.000 0.442 28 S N 0.877 116.676 115.700 0.164 0.000 2.359 28 S HA -0.204 4.266 4.470 -0.001 0.000 0.224 28 S C 1.711 176.383 174.600 0.120 0.000 1.035 28 S CA 1.544 59.822 58.200 0.129 0.000 1.018 28 S CB -0.117 63.140 63.200 0.095 0.000 0.876 28 S HN 0.282 nan 8.310 nan 0.000 0.448 29 E N 0.605 120.867 120.200 0.104 0.000 2.072 29 E HA -0.061 4.288 4.350 -0.001 0.000 0.191 29 E C 2.422 179.077 176.600 0.092 0.000 0.985 29 E CA 0.963 57.412 56.400 0.082 0.000 0.801 29 E CB -0.310 29.429 29.700 0.064 0.000 0.750 29 E HN 0.594 nan 8.360 nan 0.000 0.452 30 A N 1.376 124.259 122.820 0.105 0.000 1.865 30 A HA -0.290 4.030 4.320 -0.001 0.000 0.217 30 A C 2.100 179.848 177.584 0.273 0.000 1.191 30 A CA 1.615 53.728 52.037 0.127 0.000 0.623 30 A CB -0.583 18.420 19.000 0.006 0.000 0.826 30 A HN 0.173 nan 8.150 nan 0.000 0.444 31 Q N -0.833 119.158 119.800 0.318 0.000 2.077 31 Q HA -0.174 4.166 4.340 -0.001 0.000 0.206 31 Q C 2.339 178.423 176.000 0.141 0.000 0.989 31 Q CA 1.623 57.564 55.803 0.230 0.000 0.853 31 Q CB -0.409 28.427 28.738 0.163 0.000 0.907 31 Q HN 0.694 nan 8.270 nan 0.000 0.418 32 A N 0.210 123.097 122.820 0.113 0.000 2.125 32 A HA -0.098 4.222 4.320 -0.001 0.000 0.219 32 A C 1.777 179.405 177.584 0.073 0.000 1.156 32 A CA 0.889 52.973 52.037 0.078 0.000 0.671 32 A CB -0.292 18.746 19.000 0.064 0.000 0.794 32 A HN 0.305 nan 8.150 nan 0.000 0.459 33 L N -1.822 119.454 121.223 0.088 0.000 2.592 33 L HA 0.237 4.577 4.340 -0.001 0.000 0.227 33 L C 1.556 178.479 176.870 0.087 0.000 1.127 33 L CA 0.640 55.524 54.840 0.074 0.000 0.884 33 L CB 0.214 42.311 42.059 0.063 0.000 1.065 33 L HN 0.552 nan 8.230 nan 0.000 0.457 34 G N -1.539 107.328 108.800 0.112 0.000 2.154 34 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.186 34 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.186 34 G C -0.242 174.757 174.900 0.166 0.000 1.000 34 G CA -0.519 44.644 45.100 0.105 0.000 0.664 34 G HN 0.203 nan 8.290 nan 0.000 0.513 35 W N 1.655 122.955 121.300 0.001 0.000 2.308 35 W HA 0.515 5.174 4.660 -0.000 0.000 0.324 35 W C -0.157 176.361 176.519 -0.002 0.000 1.387 35 W CA -0.523 56.819 57.345 -0.006 0.000 1.250 35 W CB 0.849 30.307 29.460 -0.004 0.000 1.257 35 W HN 0.304 nan 8.180 nan 0.000 0.554 36 V N 9.394 129.170 119.914 -0.231 0.000 2.305 36 V HA 0.287 4.407 4.120 -0.001 0.000 0.275 36 V C 1.118 176.856 176.094 -0.594 0.000 1.020 36 V CA -0.197 61.866 62.300 -0.396 0.000 0.811 36 V CB 0.147 31.876 31.823 -0.156 0.000 1.031 36 V HN 0.850 nan 8.190 nan 0.000 0.439 37 A N 3.607 125.818 122.820 -1.015 0.000 1.896 37 A HA -0.195 4.125 4.320 -0.001 0.000 0.220 37 A C 2.298 179.809 177.584 -0.121 0.000 1.206 37 A CA 2.800 54.415 52.037 -0.703 0.000 0.647 37 A CB -0.476 18.128 19.000 -0.659 0.000 0.828 37 A HN 0.682 nan 8.150 nan 0.000 0.455 38 S N -0.788 114.864 115.700 -0.079 0.000 2.447 38 S HA -0.076 4.393 4.470 -0.001 0.000 0.233 38 S C 1.635 176.352 174.600 0.195 0.000 1.006 38 S CA 1.575 59.847 58.200 0.120 0.000 0.957 38 S CB -0.146 63.076 63.200 0.037 0.000 0.773 38 S HN 0.643 nan 8.310 nan 0.000 0.507 39 K N 0.464 120.862 120.400 -0.005 0.000 2.404 39 K HA 0.227 4.547 4.320 -0.001 0.000 0.194 39 K C 0.982 177.346 176.600 -0.393 0.000 1.023 39 K CA 0.298 56.546 56.287 -0.065 0.000 1.094 39 K CB 0.209 32.680 32.500 -0.049 0.000 0.841 39 K HN 0.272 nan 8.250 nan 0.000 0.523 40 G N 3.335 111.741 108.800 -0.656 0.000 2.393 40 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.299 40 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.299 40 G C 0.048 174.746 174.900 -0.337 0.000 0.990 40 G CA 0.706 45.217 45.100 -0.981 0.000 1.118 40 G HN 0.527 nan 8.290 nan 0.000 0.513 41 N N -0.472 118.215 118.700 -0.023 0.000 2.238 41 N HA 0.169 4.909 4.740 -0.001 0.000 0.222 41 N C 1.644 177.260 175.510 0.176 0.000 1.133 41 N CA 0.111 53.198 53.050 0.061 0.000 0.854 41 N CB 0.192 38.707 38.487 0.046 0.000 1.041 41 N HN 0.420 nan 8.380 nan 0.000 0.510 42 L N 1.080 122.442 121.223 0.232 0.000 2.042 42 L HA 0.029 4.368 4.340 -0.001 0.000 0.210 42 L C 2.136 179.034 176.870 0.045 0.000 1.076 42 L CA 2.004 56.860 54.840 0.026 0.000 0.749 42 L CB -0.834 41.001 42.059 -0.374 0.000 0.893 42 L HN 0.288 nan 8.230 nan 0.000 0.432 43 A N -1.420 121.463 122.820 0.104 0.000 2.168 43 A HA -0.111 4.208 4.320 -0.001 0.000 0.215 43 A C 1.819 179.413 177.584 0.017 0.000 1.152 43 A CA 1.331 53.397 52.037 0.047 0.000 0.716 43 A CB -0.588 18.410 19.000 -0.003 0.000 0.794 43 A HN 0.562 nan 8.150 nan 0.000 0.465 44 D N -0.221 120.197 120.400 0.029 0.000 2.162 44 D HA -0.071 4.568 4.640 -0.001 0.000 0.203 44 D C 1.999 178.314 176.300 0.025 0.000 0.967 44 D CA 1.809 55.821 54.000 0.020 0.000 0.840 44 D CB -0.098 40.715 40.800 0.022 0.000 0.972 44 D HN 0.484 nan 8.370 nan 0.000 0.482 45 V N -2.301 117.639 119.914 0.043 0.000 3.590 45 V HA 0.556 4.675 4.120 -0.001 0.000 0.265 45 V C 0.851 176.959 176.094 0.023 0.000 1.239 45 V CA 0.413 62.739 62.300 0.044 0.000 1.117 45 V CB 0.114 31.987 31.823 0.083 0.000 0.818 45 V HN 0.074 nan 8.190 nan 0.000 0.451 46 A N 0.709 123.533 122.820 0.006 0.000 3.422 46 A HA 0.690 5.010 4.320 -0.001 0.000 0.271 46 A C -3.037 174.531 177.584 -0.025 0.000 1.104 46 A CA -0.988 51.038 52.037 -0.018 0.000 0.899 46 A CB 0.129 19.105 19.000 -0.041 0.000 1.309 46 A HN 0.322 nan 8.150 nan 0.000 0.580 47 P HA 0.301 nan 4.420 nan 0.000 0.262 47 P C 1.288 178.557 177.300 -0.051 0.000 1.182 47 P CA 2.272 65.352 63.100 -0.034 0.000 0.761 47 P CB 0.832 32.512 31.700 -0.034 0.000 0.795 48 G N 1.557 110.318 108.800 -0.064 0.000 2.234 48 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.260 48 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.260 48 G C 0.185 175.019 174.900 -0.109 0.000 0.987 48 G CA -0.056 44.990 45.100 -0.089 0.000 0.625 48 G HN 0.513 nan 8.290 nan 0.000 0.532 49 K N 0.690 121.038 120.400 -0.087 0.000 2.087 49 K HA 0.753 5.073 4.320 -0.001 0.000 0.255 49 K C -0.128 176.411 176.600 -0.101 0.000 0.988 49 K CA -0.198 56.008 56.287 -0.134 0.000 0.915 49 K CB 1.630 34.058 32.500 -0.121 0.000 1.043 49 K HN 0.188 nan 8.250 nan 0.000 0.457 50 S N 0.726 116.292 115.700 -0.223 0.000 2.595 50 S HA 0.458 4.928 4.470 -0.001 0.000 0.281 50 S C -0.196 174.310 174.600 -0.156 0.000 1.117 50 S CA -0.861 57.210 58.200 -0.214 0.000 0.873 50 S CB 1.198 64.299 63.200 -0.165 0.000 1.108 50 S HN 0.317 nan 8.310 nan 0.000 0.477 51 I N 2.322 122.751 120.570 -0.235 0.000 2.588 51 I HA 0.511 4.681 4.170 -0.001 0.000 0.283 51 I C 0.938 177.149 176.117 0.158 0.000 1.119 51 I CA 0.675 61.895 61.300 -0.133 0.000 1.419 51 I CB -0.232 37.614 38.000 -0.257 0.000 1.394 51 I HN 0.842 nan 8.210 nan 0.000 0.562 52 G N 2.540 111.454 108.800 0.189 0.000 2.556 52 G HA2 0.511 4.471 3.960 -0.001 0.000 0.294 52 G HA3 0.511 4.471 3.960 -0.001 0.000 0.294 52 G C -0.031 174.953 174.900 0.142 0.000 1.516 52 G CA 0.127 45.321 45.100 0.157 0.000 0.824 52 G HN 0.982 nan 8.290 nan 0.000 0.535 53 G N -0.175 108.715 108.800 0.150 0.000 2.179 53 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.220 53 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.220 53 G C -0.073 174.911 174.900 0.140 0.000 0.990 53 G CA 0.377 45.595 45.100 0.196 0.000 0.646 53 G HN 0.804 nan 8.290 nan 0.000 0.517 54 D N 0.321 120.792 120.400 0.118 0.000 2.313 54 D HA 0.401 5.041 4.640 -0.001 0.000 0.247 54 D C 1.053 177.400 176.300 0.078 0.000 1.094 54 D CA -0.256 53.806 54.000 0.102 0.000 0.925 54 D CB 1.281 42.154 40.800 0.123 0.000 1.188 54 D HN 0.245 nan 8.370 nan 0.000 0.430 55 I N 1.476 122.082 120.570 0.060 0.000 2.683 55 I HA -0.089 4.081 4.170 -0.001 0.000 0.286 55 I C 0.148 176.322 176.117 0.095 0.000 1.175 55 I CA 0.287 61.614 61.300 0.047 0.000 1.429 55 I CB 0.168 38.176 38.000 0.013 0.000 1.371 55 I HN 0.166 nan 8.210 nan 0.000 0.569 56 F N 5.935 125.860 119.950 -0.042 0.000 2.388 56 F HA 0.266 4.793 4.527 -0.001 0.000 0.358 56 F C 1.274 177.043 175.800 -0.052 0.000 1.122 56 F CA -0.199 57.757 58.000 -0.073 0.000 1.056 56 F CB 1.333 40.279 39.000 -0.091 0.000 1.155 56 F HN 0.457 nan 8.300 nan 0.000 0.461 57 S N 3.406 118.718 115.700 -0.647 0.000 2.399 57 S HA -0.221 4.249 4.470 -0.001 0.000 0.231 57 S C 0.903 175.235 174.600 -0.448 0.000 1.022 57 S CA 1.429 59.356 58.200 -0.455 0.000 0.983 57 S CB -0.538 62.417 63.200 -0.408 0.000 0.803 57 S HN 0.833 nan 8.310 nan 0.000 0.480 58 N N 0.352 118.573 118.700 -0.798 0.000 2.735 58 N HA -0.193 4.546 4.740 -0.001 0.000 0.248 58 N C 0.496 175.871 175.510 -0.225 0.000 1.083 58 N CA 0.437 53.276 53.050 -0.352 0.000 0.703 58 N CB -1.188 37.202 38.487 -0.161 0.000 1.005 58 N HN 0.401 nan 8.380 nan 0.000 0.550 59 R N 0.039 120.380 120.500 -0.265 0.000 2.189 59 R HA -0.023 4.316 4.340 -0.001 0.000 0.223 59 R C 0.981 177.230 176.300 -0.085 0.000 1.092 59 R CA 1.568 57.576 56.100 -0.154 0.000 0.989 59 R CB 0.011 30.216 30.300 -0.158 0.000 0.876 59 R HN 0.555 nan 8.270 nan 0.000 0.457 60 E N -0.753 119.413 120.200 -0.057 0.000 2.489 60 E HA 0.076 4.425 4.350 -0.001 0.000 0.193 60 E C 0.647 177.243 176.600 -0.005 0.000 1.057 60 E CA 0.328 56.724 56.400 -0.007 0.000 0.866 60 E CB 0.579 30.305 29.700 0.043 0.000 0.916 60 E HN 0.441 nan 8.360 nan 0.000 0.500 61 G N 2.301 111.080 108.800 -0.035 0.000 2.225 61 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.267 61 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.267 61 G C 0.765 175.635 174.900 -0.050 0.000 1.024 61 G CA 0.880 45.954 45.100 -0.042 0.000 0.784 61 G HN 0.276 nan 8.290 nan 0.000 0.507 62 K N -1.134 119.239 120.400 -0.046 0.000 2.167 62 K HA 0.233 4.553 4.320 -0.001 0.000 0.203 62 K C 1.228 177.683 176.600 -0.241 0.000 1.052 62 K CA 0.479 56.754 56.287 -0.019 0.000 0.956 62 K CB 0.139 32.770 32.500 0.218 0.000 0.735 62 K HN 0.463 nan 8.250 nan 0.000 0.451 63 L N 2.261 123.171 121.223 -0.521 0.000 2.343 63 L HA 0.284 4.623 4.340 -0.001 0.000 0.275 63 L C -2.264 174.385 176.870 -0.369 0.000 1.056 63 L CA -2.634 51.691 54.840 -0.857 0.000 0.804 63 L CB 0.634 41.651 42.059 -1.737 0.000 1.203 63 L HN -0.104 nan 8.230 nan 0.000 0.440 64 P HA 0.061 nan 4.420 nan 0.000 0.264 64 P C -0.287 177.161 177.300 0.247 0.000 1.183 64 P CA -0.041 63.090 63.100 0.052 0.000 0.763 64 P CB 0.496 32.267 31.700 0.120 0.000 0.807 65 G N 1.600 110.490 108.800 0.150 0.000 2.511 65 G HA2 0.675 4.635 3.960 -0.001 0.000 0.318 65 G HA3 0.675 4.635 3.960 -0.001 0.000 0.318 65 G C -1.308 173.615 174.900 0.038 0.000 1.210 65 G CA -0.625 44.561 45.100 0.143 0.000 0.969 65 G HN 0.456 nan 8.290 nan 0.000 0.484 66 K N -0.059 120.327 120.400 -0.024 0.000 2.542 66 K HA 0.381 4.701 4.320 -0.001 0.000 0.259 66 K C -0.488 176.071 176.600 -0.068 0.000 0.932 66 K CA -0.578 55.675 56.287 -0.056 0.000 0.820 66 K CB 2.090 34.530 32.500 -0.100 0.000 1.345 66 K HN 0.485 nan 8.250 nan 0.000 0.432 67 S N 0.882 116.551 115.700 -0.052 0.000 2.596 67 S HA 0.146 4.615 4.470 -0.001 0.000 0.298 67 S C 1.077 175.636 174.600 -0.069 0.000 1.255 67 S CA 1.592 59.761 58.200 -0.051 0.000 1.083 67 S CB 0.252 63.428 63.200 -0.039 0.000 0.837 67 S HN 0.910 nan 8.310 nan 0.000 0.499 68 G N 2.883 111.641 108.800 -0.070 0.000 2.189 68 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.267 68 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.267 68 G C 0.242 175.071 174.900 -0.117 0.000 0.975 68 G CA 0.468 45.520 45.100 -0.081 0.000 0.644 68 G HN 0.862 nan 8.290 nan 0.000 0.537 69 S N -0.090 115.520 115.700 -0.151 0.000 2.617 69 S HA 0.768 5.237 4.470 -0.001 0.000 0.283 69 S C 0.390 174.836 174.600 -0.257 0.000 1.189 69 S CA 0.803 58.860 58.200 -0.238 0.000 1.036 69 S CB 1.390 64.407 63.200 -0.306 0.000 1.014 69 S HN 1.402 nan 8.310 nan 0.000 0.522 70 T N 1.666 116.026 114.554 -0.323 0.000 2.863 70 T HA 0.612 4.961 4.350 -0.001 0.000 0.285 70 T C -1.128 173.342 174.700 -0.384 0.000 1.009 70 T CA -0.721 61.224 62.100 -0.258 0.000 0.989 70 T CB 0.550 69.321 68.868 -0.162 0.000 1.004 70 T HN 0.649 nan 8.240 nan 0.000 0.455 71 W N 1.705 122.918 121.300 -0.145 0.000 2.438 71 W HA 0.715 5.374 4.660 -0.001 0.000 0.324 71 W C 0.823 177.221 176.519 -0.202 0.000 1.119 71 W CA -0.875 56.370 57.345 -0.167 0.000 1.221 71 W CB 1.439 30.860 29.460 -0.065 0.000 1.253 71 W HN 0.562 nan 8.180 nan 0.000 0.555 72 R N 1.408 121.820 120.500 -0.147 0.000 2.771 72 R HA 0.391 4.730 4.340 -0.001 0.000 0.274 72 R C -0.798 175.238 176.300 -0.440 0.000 0.987 72 R CA -1.067 54.816 56.100 -0.363 0.000 0.908 72 R CB 2.587 32.522 30.300 -0.609 0.000 1.213 72 R HN 0.617 nan 8.270 nan 0.000 0.468 73 E N 0.821 120.943 120.200 -0.130 0.000 2.359 73 E HA 0.840 5.189 4.350 -0.001 0.000 0.266 73 E C -1.557 175.131 176.600 0.146 0.000 0.920 73 E CA -1.227 55.197 56.400 0.041 0.000 0.788 73 E CB 2.251 32.008 29.700 0.095 0.000 1.279 73 E HN 0.543 nan 8.360 nan 0.000 0.438 74 A N 1.534 124.451 122.820 0.161 0.000 2.574 74 A HA 0.475 4.795 4.320 -0.001 0.000 0.297 74 A C -1.668 175.977 177.584 0.102 0.000 1.062 74 A CA -0.953 51.108 52.037 0.041 0.000 0.686 74 A CB 1.528 20.346 19.000 -0.304 0.000 1.285 74 A HN 0.623 nan 8.150 nan 0.000 0.403 75 D N 1.161 121.663 120.400 0.169 0.000 2.302 75 D HA 0.524 5.164 4.640 -0.001 0.000 0.248 75 D C -0.104 176.296 176.300 0.166 0.000 1.094 75 D CA 0.375 54.454 54.000 0.132 0.000 0.897 75 D CB 0.825 41.656 40.800 0.051 0.000 1.200 75 D HN 0.291 nan 8.370 nan 0.000 0.429 76 I N 2.340 122.908 120.570 -0.004 0.000 2.530 76 I HA 0.214 4.383 4.170 -0.001 0.000 0.297 76 I C 0.471 176.480 176.117 -0.180 0.000 1.011 76 I CA -0.578 60.612 61.300 -0.184 0.000 1.107 76 I CB 1.523 39.108 38.000 -0.691 0.000 1.285 76 I HN 0.363 nan 8.210 nan 0.000 0.436 77 N N 2.481 121.083 118.700 -0.164 0.000 2.828 77 N HA -0.291 4.449 4.740 -0.001 0.000 0.248 77 N C -0.419 175.074 175.510 -0.028 0.000 1.044 77 N CA 0.801 53.782 53.050 -0.115 0.000 0.851 77 N CB -1.696 36.705 38.487 -0.142 0.000 1.136 77 N HN 0.677 nan 8.380 nan 0.000 0.572 78 Y N 0.808 121.046 120.300 -0.103 0.000 2.319 78 Y HA 0.393 4.943 4.550 -0.001 0.000 0.328 78 Y C 1.521 177.366 175.900 -0.092 0.000 1.133 78 Y CA 0.858 58.910 58.100 -0.080 0.000 1.265 78 Y CB 0.929 39.346 38.460 -0.071 0.000 1.218 78 Y HN 0.028 nan 8.280 nan 0.000 0.508 79 T N 2.218 116.246 114.554 -0.877 0.000 3.221 79 T HA 0.199 4.548 4.350 -0.001 0.000 0.250 79 T C -0.450 173.679 174.700 -0.953 0.000 0.988 79 T CA 0.541 62.235 62.100 -0.677 0.000 1.163 79 T CB -0.062 68.594 68.868 -0.353 0.000 1.098 79 T HN 0.620 nan 8.240 nan 0.000 0.422 80 S N -0.751 114.367 115.700 -0.971 0.000 2.643 80 S HA 0.692 5.161 4.470 -0.001 0.000 0.270 80 S C 0.064 174.541 174.600 -0.206 0.000 1.166 80 S CA -0.138 57.742 58.200 -0.534 0.000 0.815 80 S CB 1.353 64.416 63.200 -0.228 0.000 1.139 80 S HN 1.222 nan 8.310 nan 0.000 0.472 81 G N 0.174 108.994 108.800 0.032 0.000 2.632 81 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.224 81 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.224 81 G C -0.620 174.419 174.900 0.231 0.000 1.341 81 G CA -0.349 44.807 45.100 0.095 0.000 0.880 81 G HN 1.078 nan 8.290 nan 0.000 0.566 82 F N 1.299 121.401 119.950 0.254 0.000 2.490 82 F HA 0.466 4.993 4.527 -0.001 0.000 0.336 82 F C 1.874 177.869 175.800 0.325 0.000 1.178 82 F CA 0.244 58.406 58.000 0.270 0.000 1.301 82 F CB 0.382 39.497 39.000 0.191 0.000 1.175 82 F HN 0.476 nan 8.300 nan 0.000 0.593 83 R N 1.516 122.270 120.500 0.422 0.000 2.643 83 R HA 0.075 4.414 4.340 -0.001 0.000 0.270 83 R C 0.190 176.657 176.300 0.279 0.000 1.061 83 R CA -0.494 55.742 56.100 0.226 0.000 1.107 83 R CB 0.157 30.526 30.300 0.115 0.000 0.999 83 R HN 0.692 nan 8.270 nan 0.000 0.460 84 N N -0.299 118.529 118.700 0.213 0.000 2.443 84 N HA 0.033 4.772 4.740 -0.001 0.000 0.294 84 N C -0.107 175.329 175.510 -0.124 0.000 1.289 84 N CA -0.566 52.547 53.050 0.104 0.000 0.966 84 N CB 0.244 38.789 38.487 0.097 0.000 1.122 84 N HN 0.364 nan 8.380 nan 0.000 0.569 85 S N -2.263 113.258 115.700 -0.298 0.000 2.557 85 S HA 0.165 4.635 4.470 -0.001 0.000 0.223 85 S C -0.805 173.507 174.600 -0.481 0.000 0.969 85 S CA -0.356 57.359 58.200 -0.808 0.000 0.927 85 S CB -0.321 62.531 63.200 -0.579 0.000 0.806 85 S HN 0.483 nan 8.310 nan 0.000 0.489 86 D N 3.128 123.395 120.400 -0.221 0.000 2.249 86 D HA 0.434 5.074 4.640 -0.001 0.000 0.246 86 D C 0.241 176.516 176.300 -0.041 0.000 1.114 86 D CA -0.026 53.940 54.000 -0.057 0.000 0.854 86 D CB 0.709 41.487 40.800 -0.037 0.000 1.132 86 D HN 0.041 nan 8.370 nan 0.000 0.461 87 R N 1.828 122.378 120.500 0.083 0.000 2.698 87 R HA 0.527 4.866 4.340 -0.001 0.000 0.275 87 R C -0.734 175.780 176.300 0.357 0.000 1.001 87 R CA -0.840 55.337 56.100 0.129 0.000 0.896 87 R CB 2.065 32.381 30.300 0.026 0.000 1.218 87 R HN 0.436 nan 8.270 nan 0.000 0.462 88 I N 2.641 123.410 120.570 0.331 0.000 2.377 88 I HA 0.329 4.498 4.170 -0.001 0.000 0.293 88 I C -0.930 175.404 176.117 0.361 0.000 0.987 88 I CA -0.870 60.676 61.300 0.411 0.000 1.185 88 I CB 0.905 39.143 38.000 0.398 0.000 1.341 88 I HN 0.256 nan 8.210 nan 0.000 0.455 89 L N 8.652 130.090 121.223 0.359 0.000 2.322 89 L HA 0.484 4.823 4.340 -0.001 0.000 0.281 89 L C -1.215 175.998 176.870 0.572 0.000 1.014 89 L CA -0.697 54.310 54.840 0.278 0.000 0.815 89 L CB 1.426 43.449 42.059 -0.060 0.000 1.247 89 L HN 0.610 nan 8.230 nan 0.000 0.421 90 Y N 0.345 120.944 120.300 0.499 0.000 2.433 90 Y HA 0.591 5.141 4.550 -0.000 0.000 0.337 90 Y C 0.014 175.946 175.900 0.052 0.000 1.026 90 Y CA -1.211 57.123 58.100 0.390 0.000 1.037 90 Y CB 1.026 39.682 38.460 0.326 0.000 1.245 90 Y HN 0.575 nan 8.280 nan 0.000 0.443 91 S N 1.212 116.705 115.700 -0.344 0.000 2.655 91 S HA 0.262 4.731 4.470 -0.001 0.000 0.265 91 S C 0.754 174.923 174.600 -0.718 0.000 1.240 91 S CA -0.010 57.623 58.200 -0.945 0.000 0.986 91 S CB 1.214 63.654 63.200 -1.267 0.000 0.985 91 S HN 0.770 nan 8.310 nan 0.000 0.562 92 S N 1.541 116.811 115.700 -0.717 0.000 2.400 92 S HA -0.160 4.310 4.470 -0.001 0.000 0.232 92 S C 1.389 175.471 174.600 -0.862 0.000 1.025 92 S CA 1.776 59.560 58.200 -0.692 0.000 0.993 92 S CB -0.961 61.971 63.200 -0.446 0.000 0.808 92 S HN 0.910 nan 8.310 nan 0.000 0.478 93 N N -0.336 117.986 118.700 -0.630 0.000 2.398 93 N HA 0.085 4.824 4.740 -0.001 0.000 0.188 93 N C -0.421 174.964 175.510 -0.209 0.000 1.122 93 N CA 0.016 52.837 53.050 -0.383 0.000 0.866 93 N CB -0.405 37.952 38.487 -0.218 0.000 0.970 93 N HN 0.532 nan 8.380 nan 0.000 0.462 94 W N -0.215 121.082 121.300 -0.005 0.000 3.750 94 W HA -0.210 4.450 4.660 0.000 0.000 0.329 94 W C -0.744 175.834 176.519 0.099 0.000 1.247 94 W CA -0.488 56.902 57.345 0.076 0.000 0.698 94 W CB -2.058 27.449 29.460 0.078 0.000 2.324 94 W HN 0.082 nan 8.180 nan 0.000 1.357 95 L N 1.997 123.313 121.223 0.156 0.000 2.410 95 L HA 0.275 4.614 4.340 -0.001 0.000 0.273 95 L C 0.866 178.001 176.870 0.441 0.000 1.152 95 L CA -0.240 54.753 54.840 0.255 0.000 0.855 95 L CB 0.228 42.425 42.059 0.231 0.000 1.129 95 L HN -0.097 nan 8.230 nan 0.000 0.463 96 I N 3.815 124.632 120.570 0.411 0.000 2.465 96 I HA 0.370 4.540 4.170 -0.001 0.000 0.291 96 I C -0.689 175.618 176.117 0.317 0.000 1.014 96 I CA -0.530 61.030 61.300 0.433 0.000 1.093 96 I CB 1.508 39.687 38.000 0.299 0.000 1.267 96 I HN 0.406 nan 8.210 nan 0.000 0.431 97 Y N 4.323 124.765 120.300 0.237 0.000 2.576 97 Y HA 0.528 5.078 4.550 -0.001 0.000 0.346 97 Y C 0.078 176.057 175.900 0.132 0.000 1.018 97 Y CA -0.896 57.277 58.100 0.121 0.000 1.050 97 Y CB 2.294 40.747 38.460 -0.012 0.000 1.280 97 Y HN 0.492 nan 8.280 nan 0.000 0.474 98 K N -0.491 120.023 120.400 0.190 0.000 2.400 98 K HA 0.868 5.187 4.320 -0.001 0.000 0.246 98 K C -1.399 175.226 176.600 0.043 0.000 0.995 98 K CA -0.887 55.411 56.287 0.018 0.000 0.840 98 K CB 2.476 34.595 32.500 -0.636 0.000 1.293 98 K HN 0.555 nan 8.250 nan 0.000 0.445 99 T N 0.017 114.551 114.554 -0.034 0.000 3.032 99 T HA 0.273 4.623 4.350 -0.001 0.000 0.312 99 T C -0.411 174.214 174.700 -0.126 0.000 1.078 99 T CA -0.428 61.529 62.100 -0.239 0.000 1.028 99 T CB 1.395 69.903 68.868 -0.601 0.000 1.091 99 T HN 0.786 nan 8.240 nan 0.000 0.457 100 T N 0.135 114.596 114.554 -0.154 0.000 3.182 100 T HA 0.301 4.650 4.350 -0.001 0.000 0.277 100 T C -0.028 174.583 174.700 -0.147 0.000 1.013 100 T CA -0.073 61.985 62.100 -0.070 0.000 0.900 100 T CB -0.166 68.702 68.868 -0.001 0.000 1.098 100 T HN 0.629 nan 8.240 nan 0.000 0.543 101 D N -0.573 119.689 120.400 -0.229 0.000 2.940 101 D HA 0.126 4.765 4.640 -0.001 0.000 0.366 101 D C -0.340 175.878 176.300 -0.137 0.000 1.446 101 D CA -0.732 53.176 54.000 -0.154 0.000 0.780 101 D CB -1.448 39.293 40.800 -0.098 0.000 1.206 101 D HN 0.409 nan 8.370 nan 0.000 0.454 102 H N 0.266 119.136 119.070 -0.334 0.000 2.680 102 H HA -0.228 4.328 4.556 -0.001 0.000 0.328 102 H C -0.426 174.674 175.328 -0.380 0.000 1.139 102 H CA 0.862 56.624 56.048 -0.476 0.000 1.124 102 H CB -2.021 27.646 29.762 -0.158 0.000 1.584 102 H HN 0.290 nan 8.280 nan 0.000 0.410 103 Y N -2.977 117.196 120.300 -0.212 0.000 4.079 103 Y HA -0.399 4.151 4.550 -0.001 0.000 0.223 103 Y C 1.570 177.297 175.900 -0.288 0.000 1.155 103 Y CA 1.207 59.084 58.100 -0.371 0.000 1.805 103 Y CB -2.197 36.350 38.460 0.146 0.000 1.571 103 Y HN 0.660 nan 8.280 nan 0.000 0.654 104 Q N -0.090 119.593 119.800 -0.195 0.000 2.134 104 Q HA 0.068 4.408 4.340 -0.001 0.000 0.195 104 Q C 1.062 176.978 176.000 -0.140 0.000 0.958 104 Q CA 1.430 57.185 55.803 -0.080 0.000 0.840 104 Q CB 0.469 29.185 28.738 -0.037 0.000 0.918 104 Q HN 0.607 nan 8.270 nan 0.000 0.467 105 T N -2.020 112.361 114.554 -0.288 0.000 2.906 105 T HA 0.651 5.001 4.350 -0.001 0.000 0.295 105 T C -0.843 173.601 174.700 -0.425 0.000 1.061 105 T CA -0.753 61.223 62.100 -0.206 0.000 1.000 105 T CB 1.373 70.186 68.868 -0.091 0.000 1.103 105 T HN -0.068 nan 8.240 nan 0.000 0.486 106 F N 0.084 120.038 119.950 0.006 0.000 2.577 106 F HA 0.697 5.224 4.527 -0.001 0.000 0.318 106 F C 0.331 176.185 175.800 0.091 0.000 1.065 106 F CA -0.697 57.323 58.000 0.033 0.000 0.929 106 F CB 2.966 41.969 39.000 0.005 0.000 1.237 106 F HN 0.635 nan 8.300 nan 0.000 0.468 107 T N 1.701 116.424 114.554 0.281 0.000 2.881 107 T HA 0.231 4.580 4.350 -0.001 0.000 0.291 107 T C -0.755 173.885 174.700 -0.101 0.000 0.990 107 T CA -0.932 61.217 62.100 0.081 0.000 0.976 107 T CB 1.442 70.280 68.868 -0.050 0.000 0.970 107 T HN 0.489 nan 8.240 nan 0.000 0.438 108 K N 3.388 123.552 120.400 -0.394 0.000 2.412 108 K HA 0.250 4.570 4.320 -0.001 0.000 0.281 108 K C 0.843 177.208 176.600 -0.392 0.000 1.027 108 K CA 0.034 55.775 56.287 -0.909 0.000 0.989 108 K CB 0.189 32.228 32.500 -0.768 0.000 0.935 108 K HN 0.736 nan 8.250 nan 0.000 0.475 109 I N -0.006 120.386 120.570 -0.298 0.000 4.526 109 I HA 0.305 4.474 4.170 -0.001 0.000 0.330 109 I C 0.006 176.089 176.117 -0.057 0.000 1.323 109 I CA -0.687 60.535 61.300 -0.129 0.000 1.218 109 I CB 0.455 38.406 38.000 -0.082 0.000 1.233 109 I HN 0.309 nan 8.210 nan 0.000 0.430 110 R N 0.000 120.475 120.500 -0.042 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.114 56.100 0.024 0.000 0.921 110 R CB 0.000 30.351 30.300 0.085 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535