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 2b16_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSFW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.015 174.990 0.041 0.000 1.270 10 C CA 0.000 59.044 59.018 0.043 0.000 1.963 10 C CB 0.000 nan 27.740 nan 0.000 2.134 11 P HA 0.236 nan 4.420 nan 0.000 0.229 11 P C 0.021 177.355 177.300 0.056 0.000 1.160 11 P CA 0.915 64.088 63.100 0.121 0.000 0.777 11 P CB 0.632 32.476 31.700 0.241 0.000 0.814 12 L N -0.086 121.058 121.223 -0.132 0.000 2.438 12 L HA 0.615 4.954 4.340 -0.002 0.000 0.270 12 L C -1.135 175.643 176.870 -0.153 0.000 0.972 12 L CA -0.733 53.989 54.840 -0.197 0.000 0.831 12 L CB 2.168 43.905 42.059 -0.538 0.000 1.273 12 L HN -0.226 nan 8.230 nan 0.000 0.405 13 M N 5.415 124.935 119.600 -0.132 0.000 2.457 13 M HA 0.644 5.123 4.480 -0.002 0.000 0.300 13 M C -1.995 174.187 176.300 -0.197 0.000 1.141 13 M CA -0.572 54.595 55.300 -0.221 0.000 0.901 13 M CB 2.241 34.683 32.600 -0.263 0.000 1.687 13 M HN 0.379 nan 8.290 nan 0.000 0.449 14 V N 4.237 124.013 119.914 -0.229 0.000 2.604 14 V HA 0.586 4.705 4.120 -0.002 0.000 0.305 14 V C -0.632 175.347 176.094 -0.192 0.000 1.043 14 V CA -0.810 61.385 62.300 -0.176 0.000 0.888 14 V CB 2.103 33.838 31.823 -0.146 0.000 0.995 14 V HN 0.854 nan 8.190 nan 0.000 0.429 15 K N 3.252 123.561 120.400 -0.152 0.000 2.397 15 K HA 0.825 5.144 4.320 -0.002 0.000 0.253 15 K C -1.934 174.588 176.600 -0.129 0.000 0.932 15 K CA -0.484 55.721 56.287 -0.136 0.000 0.795 15 K CB 2.270 34.706 32.500 -0.106 0.000 1.159 15 K HN 0.482 nan 8.250 nan 0.000 0.424 16 V N 5.346 125.170 119.914 -0.149 0.000 2.638 16 V HA 0.485 4.604 4.120 -0.002 0.000 0.306 16 V C -0.671 175.313 176.094 -0.184 0.000 1.052 16 V CA -0.890 61.296 62.300 -0.191 0.000 0.885 16 V CB 1.577 33.230 31.823 -0.284 0.000 0.999 16 V HN 0.704 nan 8.190 nan 0.000 0.424 17 L N 2.924 124.059 121.223 -0.146 0.000 2.354 17 L HA 0.643 4.981 4.340 -0.002 0.000 0.269 17 L C -0.806 176.015 176.870 -0.083 0.000 1.005 17 L CA -0.616 54.169 54.840 -0.091 0.000 0.819 17 L CB 2.284 44.328 42.059 -0.026 0.000 1.311 17 L HN 0.588 nan 8.230 nan 0.000 0.423 18 D N 1.397 121.785 120.400 -0.020 0.000 2.373 18 D HA 0.342 4.981 4.640 -0.002 0.000 0.227 18 D C 0.459 176.871 176.300 0.186 0.000 1.091 18 D CA -0.338 53.724 54.000 0.103 0.000 0.840 18 D CB 2.120 43.018 40.800 0.164 0.000 1.060 18 D HN 0.595 nan 8.370 nan 0.000 0.502 19 A N 3.325 126.301 122.820 0.258 0.000 2.206 19 A HA 0.039 4.358 4.320 -0.002 0.000 0.211 19 A C 1.875 179.592 177.584 0.221 0.000 1.158 19 A CA 0.373 52.537 52.037 0.212 0.000 0.761 19 A CB 0.114 19.233 19.000 0.198 0.000 0.801 19 A HN 0.487 nan 8.150 nan 0.000 0.473 20 V N -0.525 119.579 119.914 0.316 0.000 2.446 20 V HA -0.084 4.035 4.120 -0.002 0.000 0.244 20 V C 2.387 178.594 176.094 0.189 0.000 1.039 20 V CA 1.783 64.237 62.300 0.257 0.000 1.045 20 V CB -0.490 31.547 31.823 0.356 0.000 0.681 20 V HN 0.534 nan 8.190 nan 0.000 0.459 21 R N -0.209 120.410 120.500 0.199 0.000 2.282 21 R HA 0.303 4.642 4.340 -0.002 0.000 0.195 21 R C 1.300 177.662 176.300 0.103 0.000 0.909 21 R CA 0.631 56.812 56.100 0.136 0.000 1.039 21 R CB 0.444 30.824 30.300 0.134 0.000 1.015 21 R HN 0.514 nan 8.270 nan 0.000 0.513 22 G N 1.682 110.547 108.800 0.109 0.000 2.324 22 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.292 22 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.292 22 G C -0.432 174.505 174.900 0.062 0.000 1.079 22 G CA 0.406 45.552 45.100 0.078 0.000 1.026 22 G HN 0.285 nan 8.290 nan 0.000 0.506 23 S N 0.118 115.857 115.700 0.065 0.000 2.607 23 S HA 0.806 5.274 4.470 -0.002 0.000 0.273 23 S C -2.813 171.803 174.600 0.026 0.000 1.148 23 S CA -1.163 57.065 58.200 0.046 0.000 0.833 23 S CB 2.973 66.208 63.200 0.058 0.000 1.130 23 S HN 0.237 nan 8.310 nan 0.000 0.470 24 P HA 0.274 nan 4.420 nan 0.000 0.269 24 P C -1.270 176.005 177.300 -0.041 0.000 1.209 24 P CA -0.208 62.876 63.100 -0.027 0.000 0.776 24 P CB 0.163 31.851 31.700 -0.020 0.000 0.876 25 A N 4.169 126.901 122.820 -0.147 0.000 2.316 25 A HA 0.464 4.782 4.320 -0.002 0.000 0.311 25 A C 0.269 177.752 177.584 -0.169 0.000 1.339 25 A CA -0.600 51.273 52.037 -0.272 0.000 0.960 25 A CB -0.706 17.807 19.000 -0.812 0.000 1.152 25 A HN 0.444 nan 8.150 nan 0.000 0.547 26 I N 1.567 122.138 120.570 0.002 0.000 2.488 26 I HA 0.247 4.416 4.170 -0.002 0.000 0.299 26 I C 0.690 176.825 176.117 0.030 0.000 0.984 26 I CA -0.522 60.782 61.300 0.006 0.000 1.250 26 I CB 1.099 39.116 38.000 0.028 0.000 1.389 26 I HN 0.863 nan 8.210 nan 0.000 0.488 27 N N 1.716 120.414 118.700 -0.004 0.000 2.741 27 N HA -0.146 4.593 4.740 -0.002 0.000 0.250 27 N C -0.806 174.709 175.510 0.008 0.000 1.115 27 N CA 0.229 53.281 53.050 0.004 0.000 0.724 27 N CB -0.656 37.846 38.487 0.026 0.000 1.090 27 N HN 0.272 nan 8.380 nan 0.000 0.558 28 V N 0.661 120.548 119.914 -0.045 0.000 2.488 28 V HA 0.556 4.674 4.120 -0.002 0.000 0.277 28 V C 0.975 177.028 176.094 -0.067 0.000 1.046 28 V CA -0.229 62.028 62.300 -0.072 0.000 0.986 28 V CB 1.192 32.876 31.823 -0.232 0.000 0.989 28 V HN 0.330 nan 8.190 nan 0.000 0.475 29 A N 5.521 128.327 122.820 -0.023 0.000 2.440 29 A HA 0.599 4.918 4.320 -0.002 0.000 0.251 29 A C -0.340 177.223 177.584 -0.035 0.000 1.089 29 A CA -0.162 51.856 52.037 -0.031 0.000 0.779 29 A CB 0.418 19.451 19.000 0.055 0.000 1.022 29 A HN 0.723 nan 8.150 nan 0.000 0.492 30 V N 4.591 124.428 119.914 -0.129 0.000 2.577 30 V HA 0.363 4.481 4.120 -0.002 0.000 0.303 30 V C -0.588 175.364 176.094 -0.236 0.000 1.042 30 V CA -0.551 61.683 62.300 -0.110 0.000 0.872 30 V CB 1.551 33.298 31.823 -0.127 0.000 0.998 30 V HN 0.966 nan 8.190 nan 0.000 0.423 31 H N 2.983 121.971 119.070 -0.137 0.000 2.489 31 H HA 0.652 5.207 4.556 -0.003 0.000 0.343 31 H C -1.091 174.036 175.328 -0.335 0.000 1.086 31 H CA -0.516 55.372 56.048 -0.267 0.000 1.198 31 H CB 2.613 32.226 29.762 -0.247 0.000 1.490 31 H HN 0.410 nan 8.280 nan 0.000 0.504 32 V N 4.583 124.302 119.914 -0.325 0.000 2.513 32 V HA 0.363 4.482 4.120 -0.002 0.000 0.299 32 V C -0.543 175.335 176.094 -0.361 0.000 1.035 32 V CA -0.615 61.585 62.300 -0.166 0.000 0.889 32 V CB 1.211 33.089 31.823 0.092 0.000 0.988 32 V HN 0.490 nan 8.190 nan 0.000 0.440 33 F N 2.476 122.492 119.950 0.110 0.000 2.593 33 F HA 0.741 5.266 4.527 -0.003 0.000 0.320 33 F C 0.119 176.037 175.800 0.197 0.000 1.060 33 F CA -0.815 57.288 58.000 0.171 0.000 0.940 33 F CB 2.000 41.019 39.000 0.032 0.000 1.268 33 F HN 0.311 nan 8.300 nan 0.000 0.475 34 R N 1.687 122.432 120.500 0.408 0.000 2.621 34 R HA 0.398 4.737 4.340 -0.002 0.000 0.292 34 R C -1.069 175.278 176.300 0.079 0.000 0.969 34 R CA -0.916 55.172 56.100 -0.020 0.000 0.887 34 R CB 1.647 31.730 30.300 -0.363 0.000 1.180 34 R HN 0.705 nan 8.270 nan 0.000 0.450 35 K N 2.341 122.605 120.400 -0.228 0.000 2.416 35 K HA 0.217 4.536 4.320 -0.002 0.000 0.283 35 K C -0.537 175.870 176.600 -0.322 0.000 1.037 35 K CA 0.056 56.001 56.287 -0.571 0.000 0.995 35 K CB 1.003 33.003 32.500 -0.834 0.000 0.938 35 K HN 0.645 nan 8.250 nan 0.000 0.475 36 A N 3.104 125.772 122.820 -0.253 0.000 2.242 36 A HA 0.522 4.841 4.320 -0.002 0.000 0.304 36 A C 1.101 178.590 177.584 -0.159 0.000 1.100 36 A CA 0.207 52.154 52.037 -0.149 0.000 0.860 36 A CB 0.696 19.649 19.000 -0.078 0.000 1.168 36 A HN 0.891 nan 8.150 nan 0.000 0.503 37 A N 0.276 123.032 122.820 -0.106 0.000 1.917 37 A HA -0.206 4.113 4.320 -0.002 0.000 0.219 37 A C 1.376 178.899 177.584 -0.103 0.000 1.182 37 A CA 2.374 54.354 52.037 -0.095 0.000 0.633 37 A CB -0.897 nan 19.000 nan 0.000 0.819 37 A HN 0.924 nan 8.150 nan 0.000 0.448 38 D N -1.666 118.676 120.400 -0.096 0.000 2.352 38 D HA 0.238 4.877 4.640 -0.002 0.000 0.232 38 D C 0.649 176.872 176.300 -0.129 0.000 1.055 38 D CA 1.536 55.480 54.000 -0.092 0.000 0.891 38 D CB -1.175 39.584 40.800 -0.067 0.000 0.897 38 D HN 0.906 nan 8.370 nan 0.000 0.529 39 D N -1.572 118.718 120.400 -0.184 0.000 3.070 39 D HA -0.181 4.457 4.640 -0.002 0.000 0.210 39 D C 0.533 176.629 176.300 -0.340 0.000 1.103 39 D CA 1.333 55.175 54.000 -0.263 0.000 0.980 39 D CB -2.628 38.053 40.800 -0.198 0.000 1.100 39 D HN 0.701 nan 8.370 nan 0.000 0.423 40 T N -4.137 110.255 114.554 -0.271 0.000 2.934 40 T HA 0.528 4.876 4.350 -0.002 0.000 0.283 40 T C -0.042 174.487 174.700 -0.285 0.000 1.005 40 T CA -0.493 61.462 62.100 -0.241 0.000 1.041 40 T CB 1.290 70.106 68.868 -0.087 0.000 1.042 40 T HN 0.563 nan 8.240 nan 0.000 0.505 41 W N 0.851 122.112 121.300 -0.066 0.000 2.481 41 W HA 0.506 5.166 4.660 0.001 0.000 0.320 41 W C 0.818 177.384 176.519 0.078 0.000 1.209 41 W CA -0.504 56.815 57.345 -0.044 0.000 1.400 41 W CB -0.104 29.230 29.460 -0.210 0.000 1.361 41 W HN 1.020 nan 8.180 nan 0.000 0.456 42 E N 5.026 125.460 120.200 0.390 0.000 2.249 42 E HA 0.350 4.699 4.350 -0.002 0.000 0.280 42 E C -2.653 174.239 176.600 0.486 0.000 1.016 42 E CA -2.552 54.054 56.400 0.343 0.000 0.830 42 E CB 0.323 30.145 29.700 0.203 0.000 1.081 42 E HN 0.170 nan 8.360 nan 0.000 0.395 43 P HA 0.172 nan 4.420 nan 0.000 0.265 43 P C -0.321 177.091 177.300 0.187 0.000 1.193 43 P CA 0.119 63.346 63.100 0.211 0.000 0.765 43 P CB 0.399 32.183 31.700 0.140 0.000 0.823 44 F N 2.926 122.833 119.950 -0.072 0.000 2.531 44 F HA 0.598 5.122 4.527 -0.004 0.000 0.273 44 F C -0.000 175.773 175.800 -0.045 0.000 0.960 44 F CA 0.510 58.520 58.000 0.017 0.000 1.207 44 F CB 0.414 39.503 39.000 0.147 0.000 1.012 44 F HN 0.392 nan 8.300 nan 0.000 0.738 45 A N -0.210 122.572 122.820 -0.064 0.000 2.601 45 A HA 0.670 4.989 4.320 -0.002 0.000 0.291 45 A C -1.159 176.306 177.584 -0.199 0.000 1.075 45 A CA 0.066 51.989 52.037 -0.191 0.000 0.671 45 A CB 0.662 19.548 19.000 -0.190 0.000 1.277 45 A HN 0.552 nan 8.150 nan 0.000 0.417 46 S N -0.816 114.745 115.700 -0.232 0.000 2.615 46 S HA 0.982 5.451 4.470 -0.002 0.000 0.269 46 S C -0.174 174.268 174.600 -0.262 0.000 1.161 46 S CA -0.009 57.995 58.200 -0.327 0.000 0.817 46 S CB 1.192 64.073 63.200 -0.532 0.000 1.131 46 S HN 2.679 nan 8.310 nan 0.000 0.467 47 G N 0.261 108.894 108.800 -0.279 0.000 2.427 47 G HA2 0.581 4.540 3.960 -0.002 0.000 0.306 47 G HA3 0.581 4.540 3.960 -0.002 0.000 0.306 47 G C -2.340 172.458 174.900 -0.170 0.000 1.280 47 G CA -0.884 44.103 45.100 -0.189 0.000 0.837 47 G HN 0.727 nan 8.290 nan 0.000 0.482 48 K N 0.428 120.758 120.400 -0.116 0.000 2.422 48 K HA 0.580 4.898 4.320 -0.002 0.000 0.251 48 K C -0.100 176.453 176.600 -0.078 0.000 0.933 48 K CA -0.654 55.578 56.287 -0.091 0.000 0.798 48 K CB 2.192 34.653 32.500 -0.064 0.000 1.238 48 K HN 0.837 nan 8.250 nan 0.000 0.428 49 T N -0.727 113.776 114.554 -0.084 0.000 2.926 49 T HA 0.083 4.431 4.350 -0.002 0.000 0.307 49 T C 0.807 175.480 174.700 -0.045 0.000 1.059 49 T CA -0.600 61.453 62.100 -0.079 0.000 1.122 49 T CB 0.831 69.632 68.868 -0.111 0.000 0.972 49 T HN 0.569 nan 8.240 nan 0.000 0.545 50 S N 1.111 116.797 115.700 -0.024 0.000 2.632 50 S HA 0.510 4.979 4.470 -0.002 0.000 0.267 50 S C 1.820 176.416 174.600 -0.007 0.000 1.193 50 S CA -0.127 58.069 58.200 -0.005 0.000 1.003 50 S CB -0.266 62.947 63.200 0.021 0.000 1.073 50 S HN 1.065 nan 8.310 nan 0.000 0.553 51 E N 0.076 120.275 120.200 -0.001 0.000 2.333 51 E HA -0.070 4.279 4.350 -0.002 0.000 0.198 51 E C 1.993 178.594 176.600 0.001 0.000 1.007 51 E CA 1.525 57.926 56.400 0.001 0.000 0.845 51 E CB -1.133 28.569 29.700 0.002 0.000 0.766 51 E HN 0.873 nan 8.360 nan 0.000 0.507 52 S N -2.226 113.477 115.700 0.005 0.000 2.575 52 S HA 0.408 4.876 4.470 -0.002 0.000 0.215 52 S C 1.995 176.590 174.600 -0.009 0.000 0.966 52 S CA 1.001 59.205 58.200 0.007 0.000 0.911 52 S CB 0.146 63.362 63.200 0.027 0.000 0.780 52 S HN 1.617 nan 8.310 nan 0.000 0.514 53 G N 0.562 109.345 108.800 -0.028 0.000 2.159 53 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.256 53 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.256 53 G C -0.281 174.570 174.900 -0.082 0.000 0.977 53 G CA 0.241 45.299 45.100 -0.070 0.000 0.652 53 G HN 0.621 nan 8.290 nan 0.000 0.531 54 E N -0.736 119.437 120.200 -0.045 0.000 2.214 54 E HA 0.666 5.015 4.350 -0.002 0.000 0.274 54 E C -0.754 175.785 176.600 -0.101 0.000 0.977 54 E CA -1.012 55.330 56.400 -0.096 0.000 0.827 54 E CB 2.119 31.806 29.700 -0.021 0.000 1.130 54 E HN 0.185 nan 8.360 nan 0.000 0.394 55 L N 3.501 124.582 121.223 -0.237 0.000 2.377 55 L HA 0.292 4.631 4.340 -0.002 0.000 0.270 55 L C -1.289 175.417 176.870 -0.274 0.000 0.991 55 L CA -0.300 54.437 54.840 -0.171 0.000 0.851 55 L CB 0.514 42.482 42.059 -0.153 0.000 1.218 55 L HN 0.563 nan 8.230 nan 0.000 0.420 56 H N 3.149 122.176 119.070 -0.070 0.000 2.595 56 H HA 0.566 5.121 4.556 -0.002 0.000 0.346 56 H C 0.740 176.024 175.328 -0.074 0.000 1.181 56 H CA -0.114 55.894 56.048 -0.067 0.000 1.242 56 H CB 1.977 31.707 29.762 -0.053 0.000 1.652 56 H HN 0.773 nan 8.280 nan 0.000 0.548 57 G N 0.928 109.759 108.800 0.052 0.000 2.148 57 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.254 57 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.254 57 G C 1.120 175.984 174.900 -0.059 0.000 0.981 57 G CA 0.503 45.599 45.100 -0.006 0.000 0.670 57 G HN 0.556 nan 8.290 nan 0.000 0.528 58 L N -0.865 120.305 121.223 -0.087 0.000 2.127 58 L HA 0.127 4.465 4.340 -0.002 0.000 0.211 58 L C 1.697 178.485 176.870 -0.137 0.000 1.089 58 L CA 2.059 56.828 54.840 -0.118 0.000 0.757 58 L CB -0.114 41.871 42.059 -0.124 0.000 0.899 58 L HN 0.493 nan 8.230 nan 0.000 0.434 59 T N -2.410 112.072 114.554 -0.120 0.000 2.711 59 T HA 0.408 4.757 4.350 -0.002 0.000 0.302 59 T C -0.944 173.735 174.700 -0.036 0.000 1.373 59 T CA -0.201 61.840 62.100 -0.099 0.000 1.000 59 T CB 1.649 70.499 68.868 -0.031 0.000 1.483 59 T HN 0.140 nan 8.240 nan 0.000 0.499 60 T N -1.315 113.258 114.554 0.033 0.000 2.930 60 T HA 0.729 5.078 4.350 -0.002 0.000 0.290 60 T C 1.375 176.170 174.700 0.159 0.000 1.052 60 T CA 0.330 62.471 62.100 0.069 0.000 1.017 60 T CB 1.061 69.959 68.868 0.050 0.000 1.137 60 T HN 0.751 nan 8.240 nan 0.000 0.511 61 E N 0.211 120.500 120.200 0.148 0.000 2.118 61 E HA -0.077 4.271 4.350 -0.002 0.000 0.195 61 E C 2.254 178.966 176.600 0.186 0.000 0.992 61 E CA 2.420 58.934 56.400 0.190 0.000 0.804 61 E CB -1.755 28.024 29.700 0.131 0.000 0.741 61 E HN 1.000 nan 8.360 nan 0.000 0.458 62 E N 0.436 120.719 120.200 0.139 0.000 2.051 62 E HA -0.144 4.204 4.350 -0.002 0.000 0.192 62 E C 2.105 178.804 176.600 0.164 0.000 0.991 62 E CA 1.522 57.995 56.400 0.121 0.000 0.799 62 E CB -0.765 28.983 29.700 0.081 0.000 0.748 62 E HN 0.633 nan 8.360 nan 0.000 0.449 63 E N -1.041 119.276 120.200 0.195 0.000 2.285 63 E HA 0.108 4.457 4.350 -0.002 0.000 0.194 63 E C 0.553 177.459 176.600 0.511 0.000 0.997 63 E CA 0.245 56.801 56.400 0.259 0.000 0.845 63 E CB -0.239 29.537 29.700 0.126 0.000 0.782 63 E HN 0.594 nan 8.360 nan 0.000 0.491 64 F N 2.490 122.612 119.950 0.287 0.000 2.640 64 F HA 0.270 4.796 4.527 -0.002 0.000 0.354 64 F C 0.358 176.258 175.800 0.167 0.000 1.213 64 F CA -1.935 56.219 58.000 0.257 0.000 1.314 64 F CB -0.741 38.340 39.000 0.134 0.000 1.679 64 F HN -0.105 nan 8.300 nan 0.000 0.622 65 V N 0.760 120.784 119.914 0.183 0.000 3.385 65 V HA 0.301 4.420 4.120 -0.002 0.000 0.301 65 V C 0.558 176.617 176.094 -0.059 0.000 1.082 65 V CA -1.076 61.254 62.300 0.049 0.000 1.085 65 V CB 0.658 32.542 31.823 0.101 0.000 1.152 65 V HN 0.521 nan 8.190 nan 0.000 0.465 66 E N 0.392 120.559 120.200 -0.055 0.000 2.442 66 E HA 0.463 4.812 4.350 -0.002 0.000 0.262 66 E C 0.115 176.678 176.600 -0.062 0.000 1.004 66 E CA 0.734 57.095 56.400 -0.064 0.000 0.928 66 E CB 0.188 29.864 29.700 -0.041 0.000 0.937 66 E HN 1.293 nan 8.360 nan 0.000 0.446 67 G N 2.855 111.609 108.800 -0.077 0.000 2.315 67 G HA2 0.232 4.191 3.960 -0.002 0.000 0.294 67 G HA3 0.232 4.191 3.960 -0.002 0.000 0.294 67 G C -1.363 173.367 174.900 -0.283 0.000 1.300 67 G CA -0.918 44.034 45.100 -0.247 0.000 0.843 67 G HN 0.524 nan 8.290 nan 0.000 0.527 68 I N 0.785 121.121 120.570 -0.391 0.000 2.336 68 I HA 0.474 4.643 4.170 -0.002 0.000 0.292 68 I C -0.899 175.015 176.117 -0.339 0.000 0.991 68 I CA -0.606 60.539 61.300 -0.258 0.000 1.227 68 I CB 1.254 39.175 38.000 -0.132 0.000 1.366 68 I HN 0.388 nan 8.210 nan 0.000 0.466 69 Y N 5.018 125.129 120.300 -0.315 0.000 2.509 69 Y HA 0.499 5.048 4.550 -0.001 0.000 0.341 69 Y C -0.043 175.655 175.900 -0.335 0.000 1.038 69 Y CA -0.844 57.056 58.100 -0.334 0.000 1.089 69 Y CB 1.910 39.945 38.460 -0.709 0.000 1.241 69 Y HN 0.372 nan 8.280 nan 0.000 0.468 70 K N 1.950 122.248 120.400 -0.169 0.000 2.426 70 K HA 0.678 4.997 4.320 -0.002 0.000 0.254 70 K C -2.086 174.511 176.600 -0.005 0.000 0.936 70 K CA -0.580 55.538 56.287 -0.282 0.000 0.801 70 K CB 1.427 33.344 32.500 -0.973 0.000 1.139 70 K HN 0.541 nan 8.250 nan 0.000 0.424 71 V N 4.042 124.007 119.914 0.086 0.000 2.347 71 V HA 0.256 4.375 4.120 -0.002 0.000 0.280 71 V C -0.403 175.710 176.094 0.032 0.000 1.021 71 V CA -0.653 61.700 62.300 0.087 0.000 0.847 71 V CB 1.206 33.103 31.823 0.124 0.000 0.990 71 V HN 0.807 nan 8.190 nan 0.000 0.444 72 E N 5.021 125.238 120.200 0.028 0.000 2.133 72 E HA 0.551 4.899 4.350 -0.002 0.000 0.274 72 E C -1.162 175.421 176.600 -0.028 0.000 0.930 72 E CA -0.556 55.817 56.400 -0.045 0.000 0.770 72 E CB 1.271 30.918 29.700 -0.089 0.000 1.104 72 E HN 0.635 nan 8.360 nan 0.000 0.403 73 I N 3.902 124.440 120.570 -0.052 0.000 2.339 73 I HA 0.155 4.324 4.170 -0.002 0.000 0.290 73 I C -0.482 175.627 176.117 -0.013 0.000 0.994 73 I CA -0.767 60.496 61.300 -0.061 0.000 1.191 73 I CB 1.435 39.354 38.000 -0.136 0.000 1.343 73 I HN 0.396 nan 8.210 nan 0.000 0.458 74 D N 5.183 125.596 120.400 0.021 0.000 2.608 74 D HA 0.029 4.668 4.640 -0.002 0.000 0.224 74 D C 1.603 177.951 176.300 0.079 0.000 1.123 74 D CA 0.091 54.140 54.000 0.082 0.000 1.030 74 D CB 0.604 41.466 40.800 0.103 0.000 1.093 74 D HN 0.625 nan 8.370 nan 0.000 0.497 75 T N -1.736 112.867 114.554 0.082 0.000 2.904 75 T HA -0.169 4.180 4.350 -0.002 0.000 0.267 75 T C 1.735 176.602 174.700 0.279 0.000 1.059 75 T CA 0.635 62.802 62.100 0.112 0.000 1.137 75 T CB 0.265 69.216 68.868 0.138 0.000 0.879 75 T HN 0.205 nan 8.240 nan 0.000 0.467 76 K N 1.100 121.650 120.400 0.249 0.000 2.025 76 K HA -0.063 4.256 4.320 -0.002 0.000 0.207 76 K C 2.567 179.292 176.600 0.208 0.000 1.049 76 K CA 1.433 57.871 56.287 0.251 0.000 0.933 76 K CB -0.355 32.230 32.500 0.142 0.000 0.714 76 K HN 0.313 nan 8.250 nan 0.000 0.438 77 S N 0.669 116.461 115.700 0.153 0.000 2.370 77 S HA -0.164 4.305 4.470 -0.002 0.000 0.226 77 S C 1.496 176.157 174.600 0.102 0.000 1.033 77 S CA 1.410 59.677 58.200 0.112 0.000 1.011 77 S CB -0.470 62.788 63.200 0.096 0.000 0.852 77 S HN 0.427 nan 8.310 nan 0.000 0.457 78 F N 0.961 120.877 119.950 -0.056 0.000 2.069 78 F HA -0.150 4.376 4.527 -0.002 0.000 0.298 78 F C 1.869 177.585 175.800 -0.139 0.000 1.113 78 F CA 1.424 59.316 58.000 -0.181 0.000 1.214 78 F CB -0.677 38.098 39.000 -0.375 0.000 0.978 78 F HN 0.241 nan 8.300 nan 0.000 0.474 79 W N 0.920 122.167 121.300 -0.088 0.000 2.388 79 W HA -0.099 4.559 4.660 -0.002 0.000 0.294 79 W C 2.479 178.908 176.519 -0.151 0.000 1.212 79 W CA 1.024 58.259 57.345 -0.183 0.000 1.271 79 W CB -0.257 29.229 29.460 0.042 0.000 1.126 79 W HN -0.088 nan 8.180 nan 0.000 0.535 80 K N 0.019 120.512 120.400 0.154 0.000 2.097 80 K HA -0.095 4.224 4.320 -0.002 0.000 0.205 80 K C 2.189 178.799 176.600 0.017 0.000 1.050 80 K CA 1.261 57.598 56.287 0.084 0.000 0.938 80 K CB -0.497 32.048 32.500 0.074 0.000 0.718 80 K HN 0.079 nan 8.250 nan 0.000 0.442 81 A N 0.754 123.552 122.820 -0.037 0.000 2.125 81 A HA -0.079 4.240 4.320 -0.002 0.000 0.219 81 A C 1.889 179.417 177.584 -0.093 0.000 1.156 81 A CA 1.008 53.004 52.037 -0.068 0.000 0.671 81 A CB -0.352 18.596 19.000 -0.086 0.000 0.794 81 A HN 0.102 nan 8.150 nan 0.000 0.459 82 L N -1.550 119.600 121.223 -0.120 0.000 2.628 82 L HA 0.434 4.773 4.340 -0.002 0.000 0.229 82 L C 1.759 178.639 176.870 0.017 0.000 1.137 82 L CA 0.546 55.343 54.840 -0.072 0.000 0.909 82 L CB -1.358 40.632 42.059 -0.116 0.000 1.137 82 L HN 1.115 nan 8.230 nan 0.000 0.470 83 G N 0.203 109.018 108.800 0.026 0.000 2.136 83 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.242 83 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.242 83 G C 0.040 174.972 174.900 0.054 0.000 0.989 83 G CA 0.227 45.349 45.100 0.037 0.000 0.682 83 G HN 0.502 nan 8.290 nan 0.000 0.522 84 I N 1.178 121.802 120.570 0.090 0.000 2.412 84 I HA 0.430 4.598 4.170 -0.002 0.000 0.296 84 I C 0.241 176.401 176.117 0.072 0.000 0.987 84 I CA -0.658 60.684 61.300 0.070 0.000 1.180 84 I CB 2.038 40.068 38.000 0.049 0.000 1.340 84 I HN 0.022 nan 8.210 nan 0.000 0.455 85 S N 7.653 123.374 115.700 0.034 0.000 2.464 85 S HA 0.354 4.822 4.470 -0.002 0.000 0.313 85 S C -2.121 172.458 174.600 -0.035 0.000 1.078 85 S CA -1.027 57.189 58.200 0.025 0.000 1.096 85 S CB 0.196 63.418 63.200 0.036 0.000 1.032 85 S HN 0.420 nan 8.310 nan 0.000 0.498 86 P HA 0.348 nan 4.420 nan 0.000 0.281 86 P C 0.531 177.626 177.300 -0.342 0.000 1.281 86 P CA -0.758 62.186 63.100 -0.259 0.000 0.811 86 P CB 0.754 32.395 31.700 -0.098 0.000 1.154 87 F N 0.197 119.688 119.950 -0.765 0.000 2.147 87 F HA 0.057 4.583 4.527 -0.002 0.000 0.291 87 F C 1.013 176.531 175.800 -0.470 0.000 1.093 87 F CA 0.957 58.471 58.000 -0.810 0.000 1.263 87 F CB -0.761 37.546 39.000 -1.156 0.000 1.036 87 F HN 0.274 nan 8.300 nan 0.000 0.481 88 H N 0.439 119.444 119.070 -0.108 0.000 2.551 88 H HA 0.156 4.710 4.556 -0.002 0.000 0.358 88 H C 1.242 176.482 175.328 -0.146 0.000 1.151 88 H CA -0.057 55.917 56.048 -0.123 0.000 1.374 88 H CB 0.689 30.544 29.762 0.154 0.000 1.473 88 H HN 0.066 nan 8.280 nan 0.000 0.574 89 E N 1.349 121.465 120.200 -0.140 0.000 2.076 89 E HA -0.051 4.298 4.350 -0.002 0.000 0.190 89 E C 0.373 176.923 176.600 -0.084 0.000 0.979 89 E CA 1.118 57.407 56.400 -0.185 0.000 0.807 89 E CB 0.218 29.696 29.700 -0.371 0.000 0.761 89 E HN 0.750 nan 8.360 nan 0.000 0.454 90 H N -2.931 116.171 119.070 0.052 0.000 2.902 90 H HA 0.660 5.215 4.556 -0.002 0.000 0.297 90 H C -1.267 173.980 175.328 -0.135 0.000 1.406 90 H CA -0.915 55.121 56.048 -0.020 0.000 1.134 90 H CB 0.962 30.706 29.762 -0.030 0.000 1.833 90 H HN -0.044 nan 8.280 nan 0.000 0.527 91 A N 0.095 122.852 122.820 -0.104 0.000 2.303 91 A HA 0.634 4.952 4.320 -0.002 0.000 0.320 91 A C -0.195 177.337 177.584 -0.086 0.000 1.192 91 A CA 0.061 51.820 52.037 -0.462 0.000 0.821 91 A CB 0.777 19.156 19.000 -1.035 0.000 1.188 91 A HN 0.902 nan 8.150 nan 0.000 0.492 92 E N 1.038 121.269 120.200 0.052 0.000 2.187 92 E HA 0.617 4.966 4.350 -0.002 0.000 0.268 92 E C -1.334 175.323 176.600 0.095 0.000 0.896 92 E CA -0.732 55.716 56.400 0.079 0.000 0.766 92 E CB 1.791 31.560 29.700 0.115 0.000 1.142 92 E HN 0.988 nan 8.360 nan 0.000 0.408 93 V N 2.512 122.480 119.914 0.090 0.000 2.443 93 V HA 0.527 4.646 4.120 -0.002 0.000 0.293 93 V C -0.545 175.697 176.094 0.247 0.000 1.021 93 V CA -0.776 61.619 62.300 0.159 0.000 0.848 93 V CB 1.450 33.354 31.823 0.134 0.000 0.998 93 V HN 0.714 nan 8.190 nan 0.000 0.424 94 V N 6.604 126.671 119.914 0.254 0.000 2.448 94 V HA 0.744 4.863 4.120 -0.002 0.000 0.295 94 V C -0.612 175.699 176.094 0.362 0.000 1.025 94 V CA -0.559 61.886 62.300 0.242 0.000 0.859 94 V CB 1.380 33.303 31.823 0.167 0.000 0.988 94 V HN 0.822 nan 8.190 nan 0.000 0.431 95 F N 0.963 120.988 119.950 0.126 0.000 2.665 95 F HA 0.695 5.221 4.527 -0.000 0.000 0.308 95 F C -0.419 175.448 175.800 0.112 0.000 1.112 95 F CA -0.898 57.162 58.000 0.101 0.000 0.972 95 F CB 1.085 40.123 39.000 0.064 0.000 1.295 95 F HN 0.255 nan 8.300 nan 0.000 0.440 96 T N 2.511 117.154 114.554 0.147 0.000 2.832 96 T HA 0.683 5.032 4.350 -0.002 0.000 0.296 96 T C -0.069 174.712 174.700 0.134 0.000 0.968 96 T CA 0.164 62.298 62.100 0.056 0.000 1.107 96 T CB 0.878 69.786 68.868 0.067 0.000 0.916 96 T HN 0.935 nan 8.240 nan 0.000 0.517 97 A N 3.508 126.322 122.820 -0.010 0.000 2.374 97 A HA 0.688 5.007 4.320 -0.002 0.000 0.317 97 A C 0.549 178.086 177.584 -0.078 0.000 1.094 97 A CA -0.885 51.090 52.037 -0.104 0.000 0.765 97 A CB 0.533 19.176 19.000 -0.595 0.000 1.268 97 A HN 0.826 nan 8.150 nan 0.000 0.438 98 N N 0.610 119.357 118.700 0.077 0.000 2.741 98 N HA -0.214 4.525 4.740 -0.002 0.000 0.250 98 N C 0.613 176.136 175.510 0.022 0.000 1.115 98 N CA 1.478 54.544 53.050 0.028 0.000 0.724 98 N CB -1.642 36.764 38.487 -0.137 0.000 1.090 98 N HN 0.934 nan 8.380 nan 0.000 0.558 99 D N -2.568 117.863 120.400 0.051 0.000 2.277 99 D HA 0.053 4.691 4.640 -0.002 0.000 0.208 99 D C 1.104 177.424 176.300 0.033 0.000 0.962 99 D CA 0.748 54.767 54.000 0.033 0.000 0.865 99 D CB -0.049 40.776 40.800 0.041 0.000 0.939 99 D HN 0.335 nan 8.370 nan 0.000 0.510 100 S N -0.399 115.328 115.700 0.045 0.000 2.624 100 S HA 0.616 5.085 4.470 -0.002 0.000 0.246 100 S C 0.632 175.250 174.600 0.029 0.000 1.072 100 S CA -0.008 58.212 58.200 0.033 0.000 1.045 100 S CB 0.378 63.598 63.200 0.034 0.000 0.851 100 S HN 0.973 nan 8.310 nan 0.000 0.480 101 G N 2.489 111.306 108.800 0.029 0.000 2.663 101 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.686 101 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.686 101 G C -3.464 171.460 174.900 0.040 0.000 1.288 101 G CA -1.409 43.708 45.100 0.028 0.000 0.836 101 G HN 0.116 nan 8.290 nan 0.000 0.584 102 P HA 0.365 nan 4.420 nan 0.000 0.265 102 P C -0.073 177.261 177.300 0.058 0.000 1.193 102 P CA 0.178 63.322 63.100 0.073 0.000 0.765 102 P CB 0.530 32.275 31.700 0.075 0.000 0.823 103 R N 1.511 122.062 120.500 0.085 0.000 2.855 103 R HA 0.573 4.911 4.340 -0.002 0.000 0.266 103 R C -0.418 175.840 176.300 -0.069 0.000 1.034 103 R CA -0.941 55.097 56.100 -0.103 0.000 0.944 103 R CB 1.446 31.513 30.300 -0.387 0.000 1.219 103 R HN 0.140 nan 8.270 nan 0.000 0.474 104 R N 0.791 121.175 120.500 -0.193 0.000 2.393 104 R HA 0.534 4.873 4.340 -0.002 0.000 0.310 104 R C -0.929 175.232 176.300 -0.232 0.000 0.968 104 R CA -0.716 55.345 56.100 -0.065 0.000 0.867 104 R CB 0.535 30.819 30.300 -0.028 0.000 1.124 104 R HN 0.502 nan 8.270 nan 0.000 0.450 105 Y N -0.230 120.096 120.300 0.043 0.000 2.341 105 Y HA 0.474 5.023 4.550 -0.002 0.000 0.338 105 Y C 0.594 176.442 175.900 -0.087 0.000 0.965 105 Y CA -0.708 57.376 58.100 -0.027 0.000 1.108 105 Y CB 2.539 40.993 38.460 -0.011 0.000 1.180 105 Y HN 0.561 nan 8.280 nan 0.000 0.458 106 T N 5.238 119.799 114.554 0.013 0.000 2.770 106 T HA 0.491 4.839 4.350 -0.002 0.000 0.283 106 T C -0.503 174.155 174.700 -0.069 0.000 0.988 106 T CA -0.519 61.555 62.100 -0.044 0.000 0.957 106 T CB 0.447 69.283 68.868 -0.054 0.000 0.930 106 T HN 0.252 nan 8.240 nan 0.000 0.443 107 I N 3.372 123.883 120.570 -0.099 0.000 2.330 107 I HA 0.573 4.742 4.170 -0.002 0.000 0.289 107 I C 0.400 176.463 176.117 -0.091 0.000 1.001 107 I CA -0.974 60.257 61.300 -0.114 0.000 1.193 107 I CB 0.583 38.503 38.000 -0.133 0.000 1.345 107 I HN 0.663 nan 8.210 nan 0.000 0.461 108 A N 5.556 128.335 122.820 -0.068 0.000 2.337 108 A HA 0.942 5.260 4.320 -0.002 0.000 0.329 108 A C -0.448 177.114 177.584 -0.036 0.000 1.146 108 A CA -0.527 51.475 52.037 -0.058 0.000 0.800 108 A CB 1.524 20.498 19.000 -0.042 0.000 1.220 108 A HN 0.802 nan 8.150 nan 0.000 0.472 109 A N 1.327 124.119 122.820 -0.047 0.000 2.374 109 A HA 0.646 4.965 4.320 -0.002 0.000 0.305 109 A C -1.329 176.248 177.584 -0.011 0.000 1.053 109 A CA -0.409 51.618 52.037 -0.016 0.000 0.726 109 A CB 1.135 20.090 19.000 -0.075 0.000 1.229 109 A HN 1.582 nan 8.150 nan 0.000 0.431 110 L N 3.378 124.637 121.223 0.060 0.000 2.305 110 L HA 0.690 5.029 4.340 -0.002 0.000 0.284 110 L C -1.232 175.734 176.870 0.160 0.000 1.013 110 L CA -0.269 54.617 54.840 0.075 0.000 0.819 110 L CB 0.854 42.961 42.059 0.080 0.000 1.227 110 L HN 0.610 nan 8.230 nan 0.000 0.417 111 L N 4.647 125.974 121.223 0.175 0.000 2.307 111 L HA 0.676 5.015 4.340 -0.002 0.000 0.284 111 L C -0.112 177.121 176.870 0.604 0.000 1.023 111 L CA -0.359 54.699 54.840 0.362 0.000 0.810 111 L CB 1.714 43.907 42.059 0.224 0.000 1.231 111 L HN 0.657 nan 8.230 nan 0.000 0.423 112 S N 2.128 118.180 115.700 0.586 0.000 2.634 112 S HA 0.463 4.931 4.470 -0.002 0.000 0.296 112 S C -2.073 172.577 174.600 0.084 0.000 1.104 112 S CA -1.089 57.349 58.200 0.397 0.000 0.920 112 S CB 2.285 65.612 63.200 0.211 0.000 1.111 112 S HN 0.353 nan 8.310 nan 0.000 0.493 113 P HA -0.071 nan 4.420 nan 0.000 0.216 113 P C 0.109 177.311 177.300 -0.164 0.000 1.150 113 P CA 1.421 64.081 63.100 -0.733 0.000 0.843 113 P CB 0.038 31.430 31.700 -0.513 0.000 0.787 114 Y N -1.362 118.905 120.300 -0.054 0.000 2.584 114 Y HA 0.326 4.875 4.550 -0.002 0.000 0.254 114 Y C 0.740 176.739 175.900 0.164 0.000 1.177 114 Y CA -0.168 57.942 58.100 0.017 0.000 1.216 114 Y CB 0.262 38.644 38.460 -0.130 0.000 1.172 114 Y HN -0.091 nan 8.280 nan 0.000 0.529 115 S N -0.485 115.443 115.700 0.381 0.000 2.552 115 S HA 0.699 5.168 4.470 -0.002 0.000 0.272 115 S C -1.439 173.356 174.600 0.324 0.000 1.150 115 S CA -0.681 57.695 58.200 0.294 0.000 0.849 115 S CB 1.350 64.636 63.200 0.144 0.000 1.113 115 S HN 0.210 nan 8.310 nan 0.000 0.458 116 Y N -1.093 119.258 120.300 0.084 0.000 2.638 116 Y HA 0.867 5.416 4.550 -0.002 0.000 0.335 116 Y C -0.646 175.269 175.900 0.025 0.000 1.155 116 Y CA -0.833 57.300 58.100 0.055 0.000 1.046 116 Y CB 1.113 39.581 38.460 0.014 0.000 1.303 116 Y HN 0.880 nan 8.280 nan 0.000 0.460 117 S N 0.663 116.486 115.700 0.206 0.000 2.542 117 S HA 0.789 5.258 4.470 -0.002 0.000 0.293 117 S C -1.279 173.430 174.600 0.182 0.000 1.089 117 S CA -0.184 58.082 58.200 0.109 0.000 0.961 117 S CB 1.861 65.098 63.200 0.062 0.000 1.062 117 S HN 1.065 nan 8.310 nan 0.000 0.483 118 T N 1.621 116.255 114.554 0.132 0.000 2.933 118 T HA 0.673 5.022 4.350 -0.002 0.000 0.305 118 T C -1.096 173.631 174.700 0.046 0.000 1.092 118 T CA -0.279 61.881 62.100 0.100 0.000 1.008 118 T CB 1.819 70.770 68.868 0.138 0.000 1.102 118 T HN 0.696 nan 8.240 nan 0.000 0.469 119 T N 1.630 116.192 114.554 0.013 0.000 2.883 119 T HA 0.799 5.148 4.350 -0.002 0.000 0.301 119 T C -1.610 173.071 174.700 -0.033 0.000 1.158 119 T CA -0.275 61.823 62.100 -0.004 0.000 1.007 119 T CB 1.390 70.257 68.868 -0.002 0.000 1.186 119 T HN 0.994 nan 8.240 nan 0.000 0.499 120 A N 2.242 125.038 122.820 -0.040 0.000 2.371 120 A HA 0.772 5.091 4.320 -0.002 0.000 0.311 120 A C -1.076 176.483 177.584 -0.043 0.000 1.068 120 A CA -0.539 51.460 52.037 -0.064 0.000 0.744 120 A CB 1.501 20.442 19.000 -0.098 0.000 1.239 120 A HN 0.705 nan 8.150 nan 0.000 0.435 121 V N 2.776 122.661 119.914 -0.048 0.000 2.370 121 V HA 0.482 4.601 4.120 -0.002 0.000 0.283 121 V C -0.478 175.564 176.094 -0.087 0.000 1.023 121 V CA -0.418 61.850 62.300 -0.053 0.000 0.857 121 V CB 1.396 33.192 31.823 -0.045 0.000 0.985 121 V HN 0.636 nan 8.190 nan 0.000 0.443 122 V N 4.688 124.531 119.914 -0.118 0.000 2.407 122 V HA 0.649 4.768 4.120 -0.002 0.000 0.291 122 V C 0.170 176.147 176.094 -0.195 0.000 1.018 122 V CA -0.334 61.819 62.300 -0.244 0.000 0.842 122 V CB 2.063 33.731 31.823 -0.259 0.000 0.996 122 V HN 1.023 nan 8.190 nan 0.000 0.426 123 T N 1.305 115.735 114.554 -0.208 0.000 2.924 123 T HA 0.576 4.925 4.350 -0.002 0.000 0.291 123 T C -0.465 174.159 174.700 -0.126 0.000 1.045 123 T CA -0.752 61.271 62.100 -0.127 0.000 1.015 123 T CB 2.139 70.958 68.868 -0.082 0.000 1.103 123 T HN 0.551 nan 8.240 nan 0.000 0.496 124 N N 0.000 118.653 118.700 -0.078 0.000 1.763 124 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 124 N CA 0.000 53.017 53.050 -0.055 0.000 0.885 124 N CB 0.000 38.464 38.487 -0.039 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667