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 2aza_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQcEATIESN DAMQYDLKEM VVDKScKQFT VHLKHVGKMA KSAMGHNWVL DATA SEQUENCE TKEADKEGVA TDGMNAGLAQ DYVKAGDTRV IAHTKVIGGG ESDSVTFDVS DATA SEQUENCE KLTPGEAYAY FCSFPGHWAM MKGTLKLSN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.599 177.584 0.025 0.000 1.274 1 A CA 0.000 52.057 52.037 0.034 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 Q N -0.297 119.512 119.800 0.016 0.000 2.171 2 Q HA 0.504 4.848 4.340 0.007 0.000 0.217 2 Q C -0.532 175.470 176.000 0.003 0.000 0.995 2 Q CA -0.208 55.586 55.803 -0.015 0.000 0.979 2 Q CB 1.273 29.984 28.738 -0.045 0.000 1.152 2 Q HN 0.694 nan 8.270 nan 0.000 0.525 3 c N 1.164 119.722 118.600 -0.071 0.000 2.422 3 c HA 0.492 5.066 4.570 0.007 0.000 0.301 3 c C -0.007 173.726 174.090 -0.595 0.000 1.444 3 c CA -0.308 55.974 56.329 -0.079 0.000 1.771 3 c CB -0.827 41.660 42.510 -0.039 0.000 2.834 3 c HN 0.481 nan 8.230 nan 0.000 0.545 4 E N 0.350 120.185 120.200 -0.610 0.000 2.390 4 E HA 0.748 5.102 4.350 0.007 0.000 0.277 4 E C -1.114 175.147 176.600 -0.566 0.000 0.939 4 E CA -0.327 55.583 56.400 -0.816 0.000 0.769 4 E CB 2.425 31.915 29.700 -0.350 0.000 1.251 4 E HN 0.387 nan 8.360 nan 0.000 0.450 5 A N 1.150 123.634 122.820 -0.561 0.000 2.574 5 A HA 0.668 4.992 4.320 0.007 0.000 0.297 5 A C -1.125 176.342 177.584 -0.195 0.000 1.062 5 A CA -0.614 51.303 52.037 -0.200 0.000 0.686 5 A CB 2.010 21.014 19.000 0.007 0.000 1.285 5 A HN 0.382 nan 8.150 nan 0.000 0.403 6 T N 1.848 116.351 114.554 -0.084 0.000 2.797 6 T HA 0.635 4.990 4.350 0.007 0.000 0.279 6 T C -0.506 174.140 174.700 -0.089 0.000 0.991 6 T CA -0.092 61.972 62.100 -0.061 0.000 0.979 6 T CB 0.969 69.834 68.868 -0.006 0.000 0.943 6 T HN 0.639 nan 8.240 nan 0.000 0.444 7 I N 2.121 122.616 120.570 -0.124 0.000 2.608 7 I HA 0.478 4.652 4.170 0.007 0.000 0.295 7 I C -0.835 175.285 176.117 0.005 0.000 1.049 7 I CA -0.744 60.497 61.300 -0.098 0.000 1.063 7 I CB 1.846 39.679 38.000 -0.278 0.000 1.248 7 I HN 0.606 nan 8.210 nan 0.000 0.424 8 E N 4.835 125.078 120.200 0.072 0.000 2.207 8 E HA 0.528 4.882 4.350 0.007 0.000 0.270 8 E C -1.172 175.515 176.600 0.145 0.000 0.927 8 E CA -0.822 55.637 56.400 0.099 0.000 0.799 8 E CB 2.000 31.742 29.700 0.070 0.000 1.172 8 E HN 0.608 nan 8.360 nan 0.000 0.404 9 S N 1.607 117.338 115.700 0.052 0.000 2.542 9 S HA 0.632 5.106 4.470 0.007 0.000 0.293 9 S C -0.556 173.907 174.600 -0.227 0.000 1.089 9 S CA -1.025 57.054 58.200 -0.202 0.000 0.961 9 S CB 1.517 64.425 63.200 -0.485 0.000 1.062 9 S HN 0.660 nan 8.310 nan 0.000 0.483 10 N N -0.326 118.203 118.700 -0.286 0.000 3.229 10 N HA 0.413 5.157 4.740 0.007 0.000 0.315 10 N C -0.714 174.819 175.510 0.039 0.000 1.520 10 N CA -0.818 52.195 53.050 -0.062 0.000 0.769 10 N CB -0.254 38.227 38.487 -0.009 0.000 1.766 10 N HN 0.372 nan 8.380 nan 0.000 0.618 11 D N -0.723 119.739 120.400 0.103 0.000 2.363 11 D HA 0.146 4.790 4.640 0.007 0.000 0.220 11 D C 0.844 177.155 176.300 0.018 0.000 0.994 11 D CA 0.750 54.810 54.000 0.101 0.000 0.890 11 D CB -0.149 40.708 40.800 0.094 0.000 0.906 11 D HN 0.641 nan 8.370 nan 0.000 0.530 12 A N -0.075 122.733 122.820 -0.021 0.000 2.308 12 A HA 0.165 4.489 4.320 0.007 0.000 0.217 12 A C 0.866 178.380 177.584 -0.116 0.000 1.216 12 A CA 0.007 52.010 52.037 -0.056 0.000 0.864 12 A CB -0.056 18.919 19.000 -0.042 0.000 0.902 12 A HN 0.051 nan 8.150 nan 0.000 0.499 13 M N -1.140 118.363 119.600 -0.161 0.000 2.808 13 M HA -0.161 4.323 4.480 0.007 0.000 0.212 13 M C -0.750 175.353 176.300 -0.329 0.000 0.518 13 M CA 0.856 55.981 55.300 -0.292 0.000 0.702 13 M CB -2.735 29.709 32.600 -0.259 0.000 2.583 13 M HN 0.698 nan 8.290 nan 0.000 0.608 14 Q N -1.003 118.610 119.800 -0.311 0.000 2.377 14 Q HA 0.732 5.076 4.340 0.007 0.000 0.271 14 Q C -0.933 174.911 176.000 -0.261 0.000 1.077 14 Q CA -0.754 54.912 55.803 -0.228 0.000 0.820 14 Q CB 1.892 30.574 28.738 -0.094 0.000 1.347 14 Q HN 0.172 nan 8.270 nan 0.000 0.444 15 Y N 1.228 121.504 120.300 -0.041 0.000 2.403 15 Y HA 0.070 4.627 4.550 0.012 0.000 0.323 15 Y C 1.007 176.932 175.900 0.042 0.000 1.226 15 Y CA -0.922 57.191 58.100 0.023 0.000 1.235 15 Y CB 0.937 39.507 38.460 0.184 0.000 1.248 15 Y HN 0.762 nan 8.280 nan 0.000 0.489 16 D N 0.088 120.634 120.400 0.244 0.000 2.350 16 D HA 0.026 4.670 4.640 0.007 0.000 0.213 16 D C -0.303 176.090 176.300 0.156 0.000 1.031 16 D CA 0.674 54.762 54.000 0.147 0.000 0.861 16 D CB 0.197 41.053 40.800 0.093 0.000 0.926 16 D HN 0.309 nan 8.370 nan 0.000 0.520 17 L N 0.398 121.747 121.223 0.210 0.000 2.362 17 L HA 0.345 4.690 4.340 0.007 0.000 0.275 17 L C 0.591 177.656 176.870 0.325 0.000 0.998 17 L CA -0.873 54.089 54.840 0.204 0.000 0.820 17 L CB 2.297 44.439 42.059 0.138 0.000 1.270 17 L HN -0.251 nan 8.230 nan 0.000 0.415 18 K N 0.624 121.174 120.400 0.250 0.000 2.356 18 K HA 0.119 4.444 4.320 0.007 0.000 0.195 18 K C -0.058 176.671 176.600 0.215 0.000 1.037 18 K CA 0.123 56.538 56.287 0.214 0.000 1.014 18 K CB 0.247 32.820 32.500 0.122 0.000 0.815 18 K HN 0.621 nan 8.250 nan 0.000 0.507 19 E N 0.122 120.485 120.200 0.271 0.000 2.390 19 E HA 0.484 4.839 4.350 0.007 0.000 0.277 19 E C -1.180 175.597 176.600 0.295 0.000 0.939 19 E CA -0.921 55.645 56.400 0.277 0.000 0.769 19 E CB 1.593 31.384 29.700 0.151 0.000 1.251 19 E HN -0.078 nan 8.360 nan 0.000 0.450 20 M N 2.121 121.913 119.600 0.321 0.000 2.327 20 M HA 0.418 4.902 4.480 0.007 0.000 0.298 20 M C -1.456 174.915 176.300 0.118 0.000 1.065 20 M CA -1.091 54.332 55.300 0.205 0.000 0.916 20 M CB 2.529 35.263 32.600 0.224 0.000 1.630 20 M HN 0.429 nan 8.290 nan 0.000 0.442 21 V N 3.593 123.536 119.914 0.049 0.000 2.495 21 V HA 0.490 4.614 4.120 0.007 0.000 0.298 21 V C -0.372 175.635 176.094 -0.145 0.000 1.031 21 V CA -0.846 61.445 62.300 -0.016 0.000 0.871 21 V CB 2.006 33.841 31.823 0.021 0.000 0.988 21 V HN 0.613 nan 8.190 nan 0.000 0.432 22 V N 3.271 123.028 119.914 -0.262 0.000 2.407 22 V HA 0.269 4.393 4.120 0.007 0.000 0.278 22 V C 0.002 176.008 176.094 -0.147 0.000 1.037 22 V CA -0.465 61.558 62.300 -0.461 0.000 0.900 22 V CB 1.563 33.009 31.823 -0.628 0.000 0.983 22 V HN 0.976 nan 8.190 nan 0.000 0.459 23 D N 3.456 123.828 120.400 -0.046 0.000 2.390 23 D HA 0.136 4.780 4.640 0.007 0.000 0.249 23 D C 1.169 177.469 176.300 -0.000 0.000 1.144 23 D CA 0.002 54.005 54.000 0.006 0.000 0.880 23 D CB 0.946 41.772 40.800 0.044 0.000 1.182 23 D HN 0.457 nan 8.370 nan 0.000 0.451 24 K N 1.115 121.517 120.400 0.002 0.000 2.281 24 K HA -0.144 4.180 4.320 0.007 0.000 0.203 24 K C 1.752 178.357 176.600 0.009 0.000 1.046 24 K CA 1.117 57.407 56.287 0.005 0.000 0.938 24 K CB -0.018 32.488 32.500 0.009 0.000 0.737 24 K HN 0.497 nan 8.250 nan 0.000 0.458 25 S N -0.209 115.498 115.700 0.012 0.000 2.515 25 S HA -0.046 4.428 4.470 0.007 0.000 0.231 25 S C 0.884 175.491 174.600 0.012 0.000 0.987 25 S CA -0.050 58.157 58.200 0.012 0.000 0.936 25 S CB -0.411 62.797 63.200 0.013 0.000 0.766 25 S HN 0.142 nan 8.310 nan 0.000 0.528 26 c N 2.013 120.624 118.600 0.019 0.000 2.452 26 c HA 0.497 5.071 4.570 0.007 0.000 0.379 26 c C 1.556 175.646 174.090 0.001 0.000 1.275 26 c CA -0.704 55.638 56.329 0.020 0.000 2.056 26 c CB 0.956 43.509 42.510 0.073 0.000 2.506 26 c HN 0.632 nan 8.230 nan 0.000 0.560 27 K N 0.625 121.018 120.400 -0.011 0.000 2.308 27 K HA 0.116 4.440 4.320 0.007 0.000 0.197 27 K C 0.514 177.093 176.600 -0.036 0.000 1.049 27 K CA 0.958 57.235 56.287 -0.016 0.000 0.991 27 K CB 0.245 32.737 32.500 -0.014 0.000 0.836 27 K HN 0.742 nan 8.250 nan 0.000 0.500 28 Q N -1.030 118.734 119.800 -0.061 0.000 2.495 28 Q HA 0.463 4.808 4.340 0.007 0.000 0.287 28 Q C -1.990 173.917 176.000 -0.154 0.000 1.078 28 Q CA -0.727 54.998 55.803 -0.130 0.000 0.793 28 Q CB 2.325 30.991 28.738 -0.120 0.000 1.459 28 Q HN 0.090 nan 8.270 nan 0.000 0.422 29 F N -0.227 119.361 119.950 -0.603 0.000 2.596 29 F HA 0.605 5.136 4.527 0.006 0.000 0.311 29 F C -1.250 174.146 175.800 -0.675 0.000 1.116 29 F CA -0.262 57.355 58.000 -0.638 0.000 0.957 29 F CB 2.049 40.603 39.000 -0.743 0.000 1.250 29 F HN 0.392 nan 8.300 nan 0.000 0.444 30 T N 5.108 119.044 114.554 -1.030 0.000 2.797 30 T HA 0.596 4.950 4.350 0.007 0.000 0.279 30 T C -1.104 172.948 174.700 -1.080 0.000 0.991 30 T CA -0.584 61.009 62.100 -0.844 0.000 0.979 30 T CB 1.672 70.119 68.868 -0.702 0.000 0.943 30 T HN 0.338 nan 8.240 nan 0.000 0.444 31 V N 4.829 124.282 119.914 -0.769 0.000 2.384 31 V HA 0.324 4.448 4.120 0.007 0.000 0.287 31 V C -0.457 175.213 176.094 -0.706 0.000 1.020 31 V CA -0.896 60.928 62.300 -0.794 0.000 0.850 31 V CB 0.911 32.063 31.823 -1.118 0.000 0.987 31 V HN 0.834 nan 8.190 nan 0.000 0.436 32 H N 5.036 123.886 119.070 -0.368 0.000 2.597 32 H HA 0.416 4.976 4.556 0.006 0.000 0.303 32 H C -0.455 174.740 175.328 -0.222 0.000 1.057 32 H CA -0.638 55.267 56.048 -0.239 0.000 1.261 32 H CB 1.911 31.561 29.762 -0.186 0.000 1.397 32 H HN 0.450 nan 8.280 nan 0.000 0.461 33 L N 3.984 125.175 121.223 -0.054 0.000 2.275 33 L HA 0.312 4.656 4.340 0.007 0.000 0.288 33 L C -0.307 176.610 176.870 0.077 0.000 1.046 33 L CA -0.201 54.637 54.840 -0.004 0.000 0.805 33 L CB 0.492 42.590 42.059 0.064 0.000 1.193 33 L HN 0.401 nan 8.230 nan 0.000 0.426 34 K N 3.645 124.102 120.400 0.094 0.000 2.316 34 K HA 0.355 4.679 4.320 0.007 0.000 0.251 34 K C -1.343 175.376 176.600 0.198 0.000 0.934 34 K CA -0.927 55.433 56.287 0.122 0.000 0.802 34 K CB 1.703 34.249 32.500 0.077 0.000 1.171 34 K HN 0.531 nan 8.250 nan 0.000 0.426 35 H N 2.830 121.966 119.070 0.110 0.000 2.623 35 H HA 0.154 4.710 4.556 0.000 0.000 0.299 35 H C 0.213 175.594 175.328 0.089 0.000 1.052 35 H CA -0.584 55.550 56.048 0.143 0.000 1.231 35 H CB 0.856 30.716 29.762 0.163 0.000 1.389 35 H HN 0.443 nan 8.280 nan 0.000 0.469 36 V N 2.804 122.918 119.914 0.333 0.000 3.633 36 V HA 0.442 4.566 4.120 0.007 0.000 0.283 36 V C 1.073 177.291 176.094 0.206 0.000 1.305 36 V CA 0.349 62.765 62.300 0.194 0.000 1.153 36 V CB -0.205 31.686 31.823 0.113 0.000 0.950 36 V HN 0.590 nan 8.190 nan 0.000 0.432 37 G N 1.320 110.359 108.800 0.399 0.000 2.535 37 G HA2 0.418 4.382 3.960 0.007 0.000 0.282 37 G HA3 0.418 4.382 3.960 0.007 0.000 0.282 37 G C 0.470 175.412 174.900 0.071 0.000 1.350 37 G CA -0.076 45.185 45.100 0.268 0.000 1.039 37 G HN 0.585 nan 8.290 nan 0.000 0.509 38 K N -1.561 118.861 120.400 0.037 0.000 2.469 38 K HA 0.304 4.628 4.320 0.007 0.000 0.204 38 K C 0.362 176.931 176.600 -0.052 0.000 1.047 38 K CA -0.303 55.968 56.287 -0.028 0.000 1.072 38 K CB 0.376 32.875 32.500 -0.003 0.000 0.863 38 K HN 0.308 nan 8.250 nan 0.000 0.530 39 M N 2.064 121.632 119.600 -0.053 0.000 2.274 39 M HA 0.351 4.835 4.480 0.007 0.000 0.344 39 M C 0.110 176.327 176.300 -0.138 0.000 1.161 39 M CA -0.514 54.755 55.300 -0.052 0.000 1.126 39 M CB 1.590 34.192 32.600 0.002 0.000 1.522 39 M HN 0.221 nan 8.290 nan 0.000 0.461 40 A N 2.686 125.456 122.820 -0.083 0.000 2.332 40 A HA 0.222 4.546 4.320 0.007 0.000 0.258 40 A C 1.058 178.601 177.584 -0.068 0.000 1.087 40 A CA -0.513 51.481 52.037 -0.072 0.000 0.802 40 A CB 0.363 19.350 19.000 -0.022 0.000 1.042 40 A HN 0.975 nan 8.150 nan 0.000 0.489 41 K N 0.542 120.920 120.400 -0.036 0.000 2.283 41 K HA -0.121 4.203 4.320 0.007 0.000 0.202 41 K C 1.557 178.226 176.600 0.116 0.000 1.048 41 K CA 1.833 58.120 56.287 0.000 0.000 0.948 41 K CB -0.374 32.166 32.500 0.068 0.000 0.742 41 K HN 0.680 nan 8.250 nan 0.000 0.458 42 S N 0.820 116.601 115.700 0.135 0.000 2.399 42 S HA -0.059 4.416 4.470 0.007 0.000 0.231 42 S C 2.142 176.898 174.600 0.260 0.000 1.022 42 S CA 0.780 59.106 58.200 0.210 0.000 0.983 42 S CB -0.113 63.162 63.200 0.125 0.000 0.803 42 S HN 0.478 nan 8.310 nan 0.000 0.480 43 A N 0.169 123.064 122.820 0.124 0.000 1.963 43 A HA 0.638 4.962 4.320 0.007 0.000 0.207 43 A C 1.462 179.022 177.584 -0.039 0.000 1.243 43 A CA 0.657 52.754 52.037 0.099 0.000 0.728 43 A CB 0.033 19.061 19.000 0.048 0.000 0.895 43 A HN 0.553 nan 8.150 nan 0.000 0.467 44 M N 0.477 119.930 119.600 -0.246 0.000 3.718 44 M HA 0.422 4.906 4.480 0.007 0.000 0.421 44 M C 0.085 175.969 176.300 -0.693 0.000 1.795 44 M CA -0.195 54.848 55.300 -0.428 0.000 0.603 44 M CB 0.556 33.072 32.600 -0.139 0.000 1.428 44 M HN 0.200 nan 8.290 nan 0.000 0.514 45 G N 0.437 108.583 108.800 -1.090 0.000 2.503 45 G HA2 0.482 4.446 3.960 0.007 0.000 0.257 45 G HA3 0.482 4.446 3.960 0.007 0.000 0.257 45 G C -1.031 173.494 174.900 -0.625 0.000 1.214 45 G CA -0.184 44.580 45.100 -0.559 0.000 0.839 45 G HN 0.612 nan 8.290 nan 0.000 0.559 46 H N 0.373 119.506 119.070 0.105 0.000 2.679 46 H HA 0.364 4.922 4.556 0.003 0.000 0.360 46 H C -0.144 175.348 175.328 0.272 0.000 1.105 46 H CA -0.783 55.364 56.048 0.164 0.000 1.196 46 H CB 2.310 32.098 29.762 0.043 0.000 1.636 46 H HN 0.700 nan 8.280 nan 0.000 0.531 47 N N 0.730 119.704 118.700 0.455 0.000 2.701 47 N HA 0.268 5.013 4.740 0.007 0.000 0.290 47 N C -1.482 174.320 175.510 0.486 0.000 1.338 47 N CA -0.961 52.337 53.050 0.412 0.000 0.799 47 N CB 1.768 40.464 38.487 0.348 0.000 1.491 47 N HN 0.616 nan 8.380 nan 0.000 0.540 48 W N 0.605 122.023 121.300 0.197 0.000 2.647 48 W HA 0.667 5.330 4.660 0.004 0.000 0.328 48 W C -2.020 174.501 176.519 0.004 0.000 1.018 48 W CA -0.514 56.896 57.345 0.109 0.000 1.245 48 W CB 1.176 30.643 29.460 0.012 0.000 1.356 48 W HN 0.367 nan 8.180 nan 0.000 0.443 49 V N 7.374 126.934 119.914 -0.590 0.000 2.588 49 V HA 0.530 4.654 4.120 0.007 0.000 0.304 49 V C -1.142 174.336 176.094 -1.026 0.000 1.042 49 V CA -1.026 60.844 62.300 -0.716 0.000 0.877 49 V CB 1.520 32.853 31.823 -0.816 0.000 0.996 49 V HN 0.422 nan 8.190 nan 0.000 0.425 50 L N 5.094 125.891 121.223 -0.711 0.000 2.349 50 L HA 0.901 5.245 4.340 0.007 0.000 0.278 50 L C 0.091 176.855 176.870 -0.177 0.000 0.996 50 L CA 0.503 55.041 54.840 -0.504 0.000 0.825 50 L CB 1.862 43.540 42.059 -0.635 0.000 1.243 50 L HN 1.014 nan 8.230 nan 0.000 0.412 51 T N 0.722 115.291 114.554 0.024 0.000 2.778 51 T HA 0.580 4.934 4.350 0.007 0.000 0.293 51 T C -0.440 174.388 174.700 0.213 0.000 1.144 51 T CA -1.037 61.139 62.100 0.126 0.000 1.010 51 T CB 1.172 70.156 68.868 0.192 0.000 1.325 51 T HN 0.475 nan 8.240 nan 0.000 0.515 52 K N 0.671 121.163 120.400 0.153 0.000 2.154 52 K HA 0.286 4.611 4.320 0.007 0.000 0.264 52 K C 1.070 177.655 176.600 -0.025 0.000 1.008 52 K CA -0.527 55.778 56.287 0.030 0.000 0.937 52 K CB 0.867 33.343 32.500 -0.041 0.000 1.002 52 K HN 0.744 nan 8.250 nan 0.000 0.469 53 E N 1.963 122.106 120.200 -0.096 0.000 2.130 53 E HA -0.239 4.116 4.350 0.007 0.000 0.196 53 E C 1.586 178.124 176.600 -0.103 0.000 0.998 53 E CA 2.078 58.423 56.400 -0.091 0.000 0.806 53 E CB -0.157 29.479 29.700 -0.107 0.000 0.738 53 E HN 0.689 nan 8.360 nan 0.000 0.459 54 A N 0.342 123.103 122.820 -0.097 0.000 2.015 54 A HA -0.131 4.193 4.320 0.007 0.000 0.219 54 A C 1.440 178.962 177.584 -0.104 0.000 1.163 54 A CA 1.638 53.618 52.037 -0.095 0.000 0.646 54 A CB -0.266 18.687 19.000 -0.078 0.000 0.806 54 A HN 0.177 nan 8.150 nan 0.000 0.448 55 D N -0.792 119.558 120.400 -0.084 0.000 2.340 55 D HA 0.011 4.655 4.640 0.007 0.000 0.220 55 D C 1.581 177.798 176.300 -0.139 0.000 1.039 55 D CA 0.521 54.472 54.000 -0.081 0.000 0.866 55 D CB 0.092 40.881 40.800 -0.019 0.000 0.913 55 D HN 0.651 nan 8.370 nan 0.000 0.523 56 K N 1.465 121.724 120.400 -0.235 0.000 1.991 56 K HA -0.198 4.126 4.320 0.007 0.000 0.212 56 K C 1.845 178.024 176.600 -0.703 0.000 1.049 56 K CA 1.318 57.280 56.287 -0.542 0.000 0.932 56 K CB 0.096 32.240 32.500 -0.593 0.000 0.717 56 K HN -0.058 nan 8.250 nan 0.000 0.441 57 E N -0.754 119.074 120.200 -0.620 0.000 2.058 57 E HA -0.158 4.197 4.350 0.007 0.000 0.194 57 E C 2.009 178.314 176.600 -0.493 0.000 0.997 57 E CA 1.350 57.316 56.400 -0.724 0.000 0.801 57 E CB -0.301 29.062 29.700 -0.562 0.000 0.746 57 E HN 0.594 nan 8.360 nan 0.000 0.450 58 G N 0.308 108.927 108.800 -0.302 0.000 2.422 58 G HA2 -0.220 3.744 3.960 0.007 0.000 0.218 58 G HA3 -0.220 3.744 3.960 0.007 0.000 0.218 58 G C 1.655 176.464 174.900 -0.150 0.000 1.146 58 G CA 0.752 45.737 45.100 -0.191 0.000 0.769 58 G HN 0.198 nan 8.290 nan 0.000 0.547 59 V N 1.295 121.132 119.914 -0.127 0.000 2.358 59 V HA -0.074 4.050 4.120 0.007 0.000 0.246 59 V C 3.280 179.373 176.094 -0.003 0.000 1.047 59 V CA 1.944 64.237 62.300 -0.013 0.000 1.035 59 V CB -0.544 31.344 31.823 0.108 0.000 0.658 59 V HN 0.469 nan 8.190 nan 0.000 0.452 60 A N -0.364 122.372 122.820 -0.140 0.000 1.898 60 A HA -0.196 4.129 4.320 0.007 0.000 0.216 60 A C 2.392 179.893 177.584 -0.138 0.000 1.181 60 A CA 2.375 54.329 52.037 -0.139 0.000 0.620 60 A CB -0.895 17.782 19.000 -0.538 0.000 0.819 60 A HN 0.505 nan 8.150 nan 0.000 0.442 61 T N 0.299 114.731 114.554 -0.203 0.000 2.674 61 T HA -0.134 4.220 4.350 0.007 0.000 0.265 61 T C 1.505 176.175 174.700 -0.049 0.000 1.039 61 T CA 1.628 63.657 62.100 -0.118 0.000 1.150 61 T CB -0.431 68.358 68.868 -0.132 0.000 0.864 61 T HN 0.429 nan 8.240 nan 0.000 0.427 62 D N 0.672 121.043 120.400 -0.049 0.000 2.178 62 D HA 0.021 4.665 4.640 0.007 0.000 0.202 62 D C 2.328 178.637 176.300 0.014 0.000 0.974 62 D CA 0.998 54.987 54.000 -0.018 0.000 0.841 62 D CB -0.693 40.092 40.800 -0.025 0.000 0.953 62 D HN 0.471 nan 8.370 nan 0.000 0.478 63 G N 0.652 109.472 108.800 0.033 0.000 2.402 63 G HA2 -0.251 3.713 3.960 0.007 0.000 0.216 63 G HA3 -0.251 3.713 3.960 0.007 0.000 0.216 63 G C 1.598 176.610 174.900 0.187 0.000 1.162 63 G CA 0.693 45.844 45.100 0.085 0.000 0.777 63 G HN 0.197 nan 8.290 nan 0.000 0.539 64 M N 1.244 120.911 119.600 0.110 0.000 2.113 64 M HA -0.191 4.294 4.480 0.007 0.000 0.255 64 M C 2.010 178.408 176.300 0.164 0.000 1.073 64 M CA 1.997 57.341 55.300 0.073 0.000 1.091 64 M CB -0.258 32.329 32.600 -0.021 0.000 1.309 64 M HN 0.173 nan 8.290 nan 0.000 0.407 65 N N 0.383 119.134 118.700 0.084 0.000 2.512 65 N HA -0.023 4.721 4.740 0.007 0.000 0.183 65 N C 1.422 176.959 175.510 0.046 0.000 1.073 65 N CA 1.210 54.293 53.050 0.055 0.000 0.911 65 N CB -0.417 38.083 38.487 0.020 0.000 0.964 65 N HN 0.500 nan 8.380 nan 0.000 0.447 66 A N 0.453 123.302 122.820 0.049 0.000 2.067 66 A HA 0.399 4.723 4.320 0.007 0.000 0.217 66 A C 1.200 178.712 177.584 -0.121 0.000 1.156 66 A CA 0.897 52.917 52.037 -0.029 0.000 0.683 66 A CB -0.431 18.545 19.000 -0.040 0.000 0.808 66 A HN 0.391 nan 8.150 nan 0.000 0.455 67 G N -2.054 106.636 108.800 -0.184 0.000 2.756 67 G HA2 -0.032 3.933 3.960 0.007 0.000 0.678 67 G HA3 -0.032 3.933 3.960 0.007 0.000 0.678 67 G C 0.292 174.515 174.900 -1.129 0.000 1.349 67 G CA -0.144 44.681 45.100 -0.459 0.000 0.847 67 G HN 0.995 nan 8.290 nan 0.000 0.548 68 L N 0.774 121.389 121.223 -1.013 0.000 2.079 68 L HA 0.204 4.548 4.340 0.007 0.000 0.210 68 L C 3.123 179.774 176.870 -0.366 0.000 1.081 68 L CA 3.490 57.875 54.840 -0.758 0.000 0.752 68 L CB -0.858 41.074 42.059 -0.212 0.000 0.896 68 L HN 1.589 nan 8.230 nan 0.000 0.433 69 A N -1.622 121.056 122.820 -0.236 0.000 2.019 69 A HA -0.169 4.156 4.320 0.007 0.000 0.219 69 A C 2.042 179.566 177.584 -0.100 0.000 1.164 69 A CA 1.289 53.255 52.037 -0.118 0.000 0.644 69 A CB -0.403 18.551 19.000 -0.077 0.000 0.805 69 A HN 0.551 nan 8.150 nan 0.000 0.449 70 Q N -0.312 119.396 119.800 -0.153 0.000 2.403 70 Q HA 0.036 4.380 4.340 0.007 0.000 0.203 70 Q C -0.500 175.437 176.000 -0.105 0.000 0.932 70 Q CA 0.436 56.172 55.803 -0.112 0.000 0.945 70 Q CB 0.019 28.682 28.738 -0.125 0.000 1.045 70 Q HN 0.648 nan 8.270 nan 0.000 0.511 71 D N -0.435 119.886 120.400 -0.133 0.000 2.907 71 D HA -0.226 4.418 4.640 0.007 0.000 0.226 71 D C -0.800 175.508 176.300 0.014 0.000 1.141 71 D CA 0.407 54.395 54.000 -0.020 0.000 0.779 71 D CB -1.415 39.458 40.800 0.121 0.000 1.095 71 D HN 0.318 nan 8.370 nan 0.000 0.430 72 Y N -3.157 117.133 120.300 -0.017 0.000 3.396 72 Y HA -0.272 4.282 4.550 0.007 0.000 0.214 72 Y C 0.167 176.026 175.900 -0.067 0.000 1.203 72 Y CA 0.640 58.713 58.100 -0.044 0.000 1.401 72 Y CB -1.507 36.932 38.460 -0.035 0.000 1.409 72 Y HN 0.140 nan 8.280 nan 0.000 0.594 73 V N 0.487 120.384 119.914 -0.028 0.000 2.569 73 V HA 0.211 4.335 4.120 0.007 0.000 0.301 73 V C 0.193 176.225 176.094 -0.105 0.000 1.044 73 V CA -1.937 60.280 62.300 -0.138 0.000 0.874 73 V CB 2.031 33.571 31.823 -0.472 0.000 1.002 73 V HN 0.125 nan 8.190 nan 0.000 0.424 74 K N 3.633 123.999 120.400 -0.056 0.000 2.451 74 K HA 0.351 4.675 4.320 0.007 0.000 0.280 74 K C 0.398 176.979 176.600 -0.033 0.000 1.020 74 K CA 0.055 56.322 56.287 -0.033 0.000 1.008 74 K CB 0.980 33.470 32.500 -0.017 0.000 0.917 74 K HN 0.899 nan 8.250 nan 0.000 0.478 75 A N 3.229 126.040 122.820 -0.016 0.000 2.546 75 A HA 0.262 4.586 4.320 0.007 0.000 0.243 75 A C 1.026 178.621 177.584 0.017 0.000 1.063 75 A CA 0.721 52.764 52.037 0.009 0.000 0.757 75 A CB -0.474 18.530 19.000 0.008 0.000 0.991 75 A HN 1.075 nan 8.150 nan 0.000 0.503 76 G N 2.469 111.291 108.800 0.037 0.000 2.356 76 G HA2 -0.223 3.741 3.960 0.007 0.000 0.296 76 G HA3 -0.223 3.741 3.960 0.007 0.000 0.296 76 G C 0.003 174.920 174.900 0.029 0.000 1.022 76 G CA 0.512 45.635 45.100 0.040 0.000 0.961 76 G HN 1.088 nan 8.290 nan 0.000 0.510 77 D N 0.096 120.511 120.400 0.025 0.000 2.371 77 D HA 0.305 4.950 4.640 0.007 0.000 0.256 77 D C 2.043 178.359 176.300 0.026 0.000 1.193 77 D CA 0.538 54.548 54.000 0.016 0.000 0.881 77 D CB 0.703 41.505 40.800 0.004 0.000 1.143 77 D HN 0.311 nan 8.370 nan 0.000 0.473 78 T N 1.706 116.273 114.554 0.021 0.000 2.995 78 T HA -0.085 4.269 4.350 0.007 0.000 0.269 78 T C 1.586 176.301 174.700 0.025 0.000 1.091 78 T CA 0.660 62.774 62.100 0.024 0.000 1.128 78 T CB 0.004 68.883 68.868 0.018 0.000 0.891 78 T HN 0.385 nan 8.240 nan 0.000 0.492 79 R N 0.720 121.233 120.500 0.022 0.000 2.276 79 R HA 0.200 4.544 4.340 0.007 0.000 0.203 79 R C 0.088 176.408 176.300 0.034 0.000 1.017 79 R CA 0.099 56.215 56.100 0.027 0.000 1.010 79 R CB -0.097 30.213 30.300 0.018 0.000 0.900 79 R HN 0.307 nan 8.270 nan 0.000 0.469 80 V N 1.898 121.830 119.914 0.030 0.000 2.385 80 V HA 0.081 4.205 4.120 0.007 0.000 0.269 80 V C 1.417 177.515 176.094 0.008 0.000 1.043 80 V CA -0.079 62.234 62.300 0.022 0.000 0.906 80 V CB 1.195 33.044 31.823 0.043 0.000 0.995 80 V HN 0.161 nan 8.190 nan 0.000 0.467 81 I N 3.422 123.960 120.570 -0.053 0.000 2.233 81 I HA 0.130 4.304 4.170 0.007 0.000 0.243 81 I C 1.120 177.160 176.117 -0.128 0.000 1.093 81 I CA 1.450 62.677 61.300 -0.122 0.000 1.380 81 I CB 0.096 37.946 38.000 -0.251 0.000 1.067 81 I HN 0.728 nan 8.210 nan 0.000 0.413 82 A N -0.366 122.377 122.820 -0.127 0.000 2.605 82 A HA 0.665 4.989 4.320 0.007 0.000 0.294 82 A C -1.406 176.249 177.584 0.119 0.000 1.062 82 A CA -0.465 51.569 52.037 -0.003 0.000 0.682 82 A CB 0.928 19.927 19.000 -0.002 0.000 1.278 82 A HN 0.478 nan 8.150 nan 0.000 0.410 83 H N -1.392 117.753 119.070 0.125 0.000 3.064 83 H HA 0.780 5.340 4.556 0.007 0.000 0.352 83 H C -0.254 175.192 175.328 0.196 0.000 1.260 83 H CA -0.048 56.089 56.048 0.148 0.000 1.160 83 H CB 1.018 30.808 29.762 0.046 0.000 1.879 83 H HN 0.940 nan 8.280 nan 0.000 0.544 84 T N -0.472 114.266 114.554 0.307 0.000 2.884 84 T HA 0.476 4.830 4.350 0.007 0.000 0.277 84 T C 0.070 174.960 174.700 0.317 0.000 0.976 84 T CA -1.135 61.094 62.100 0.216 0.000 0.956 84 T CB 1.051 70.064 68.868 0.241 0.000 1.113 84 T HN 0.667 nan 8.240 nan 0.000 0.554 85 K N -0.022 120.512 120.400 0.224 0.000 2.102 85 K HA 0.541 4.865 4.320 0.007 0.000 0.244 85 K C -0.613 176.137 176.600 0.249 0.000 1.021 85 K CA -0.895 55.529 56.287 0.229 0.000 0.913 85 K CB 0.836 33.428 32.500 0.153 0.000 1.062 85 K HN 0.324 nan 8.250 nan 0.000 0.485 86 V N 3.382 123.438 119.914 0.236 0.000 2.455 86 V HA 0.172 4.296 4.120 0.007 0.000 0.273 86 V C 0.214 176.435 176.094 0.212 0.000 1.045 86 V CA -0.207 62.256 62.300 0.272 0.000 0.976 86 V CB -0.125 31.900 31.823 0.338 0.000 0.993 86 V HN 0.545 nan 8.190 nan 0.000 0.475 87 I N 2.391 123.095 120.570 0.224 0.000 2.797 87 I HA 1.014 5.188 4.170 0.007 0.000 0.307 87 I C 0.432 176.651 176.117 0.170 0.000 1.033 87 I CA -0.613 60.794 61.300 0.178 0.000 1.071 87 I CB 2.142 40.255 38.000 0.189 0.000 1.255 87 I HN 0.564 nan 8.210 nan 0.000 0.445 88 G N 1.364 110.180 108.800 0.026 0.000 2.820 88 G HA2 0.597 4.561 3.960 0.007 0.000 0.291 88 G HA3 0.597 4.561 3.960 0.007 0.000 0.291 88 G C -0.266 174.292 174.900 -0.570 0.000 1.323 88 G CA -0.843 44.134 45.100 -0.206 0.000 1.055 88 G HN 1.002 nan 8.290 nan 0.000 0.520 89 G N -1.853 106.439 108.800 -0.846 0.000 2.380 89 G HA2 0.493 4.458 3.960 0.007 0.000 0.242 89 G HA3 0.493 4.458 3.960 0.007 0.000 0.242 89 G C 1.206 175.967 174.900 -0.232 0.000 1.298 89 G CA 0.902 45.604 45.100 -0.663 0.000 0.878 89 G HN 1.991 nan 8.290 nan 0.000 0.542 90 G N 1.294 110.037 108.800 -0.096 0.000 2.176 90 G HA2 -0.219 3.746 3.960 0.007 0.000 0.253 90 G HA3 -0.219 3.746 3.960 0.007 0.000 0.253 90 G C 0.229 175.124 174.900 -0.008 0.000 0.979 90 G CA 0.673 45.754 45.100 -0.031 0.000 0.641 90 G HN 0.793 nan 8.290 nan 0.000 0.530 91 E N -0.292 119.911 120.200 0.005 0.000 2.281 91 E HA 0.753 5.107 4.350 0.007 0.000 0.257 91 E C 0.091 176.737 176.600 0.076 0.000 0.971 91 E CA -0.189 56.232 56.400 0.034 0.000 0.839 91 E CB 1.902 31.623 29.700 0.034 0.000 1.238 91 E HN 0.618 nan 8.360 nan 0.000 0.412 92 S N 0.222 115.961 115.700 0.065 0.000 2.596 92 S HA 0.612 5.086 4.470 0.007 0.000 0.270 92 S C -1.627 173.016 174.600 0.071 0.000 1.155 92 S CA -0.931 57.313 58.200 0.075 0.000 0.827 92 S CB 2.214 65.441 63.200 0.045 0.000 1.130 92 S HN 0.461 nan 8.310 nan 0.000 0.467 93 D N -0.420 120.028 120.400 0.081 0.000 2.753 93 D HA 0.713 5.358 4.640 0.007 0.000 0.224 93 D C -1.367 174.970 176.300 0.062 0.000 1.213 93 D CA -0.019 54.026 54.000 0.075 0.000 0.833 93 D CB 2.536 43.395 40.800 0.098 0.000 1.607 93 D HN 0.574 nan 8.370 nan 0.000 0.463 94 S N 0.458 116.187 115.700 0.049 0.000 2.568 94 S HA 0.770 5.245 4.470 0.007 0.000 0.293 94 S C -1.443 173.129 174.600 -0.047 0.000 1.089 94 S CA -0.737 57.466 58.200 0.006 0.000 0.945 94 S CB 1.973 65.259 63.200 0.143 0.000 1.077 94 S HN 0.378 nan 8.310 nan 0.000 0.485 95 V N 2.317 122.162 119.914 -0.115 0.000 2.686 95 V HA 0.712 4.836 4.120 0.007 0.000 0.306 95 V C -1.123 174.944 176.094 -0.044 0.000 1.065 95 V CA -0.095 62.186 62.300 -0.032 0.000 0.894 95 V CB 2.113 33.975 31.823 0.064 0.000 1.004 95 V HN 0.920 nan 8.190 nan 0.000 0.424 96 T N 7.830 122.378 114.554 -0.010 0.000 2.829 96 T HA 0.770 5.125 4.350 0.007 0.000 0.280 96 T C -0.790 173.964 174.700 0.090 0.000 0.999 96 T CA -0.119 61.942 62.100 -0.064 0.000 0.983 96 T CB 1.069 69.859 68.868 -0.130 0.000 0.968 96 T HN 0.751 nan 8.240 nan 0.000 0.446 97 F N -0.564 119.395 119.950 0.014 0.000 2.629 97 F HA 0.770 5.301 4.527 0.007 0.000 0.316 97 F C -0.736 175.088 175.800 0.039 0.000 1.081 97 F CA -1.604 56.416 58.000 0.034 0.000 0.954 97 F CB 0.673 39.709 39.000 0.061 0.000 1.337 97 F HN 0.247 nan 8.300 nan 0.000 0.474 98 D N 0.985 121.504 120.400 0.198 0.000 2.348 98 D HA 0.292 4.936 4.640 0.007 0.000 0.253 98 D C 0.954 177.353 176.300 0.166 0.000 1.161 98 D CA 0.072 54.137 54.000 0.107 0.000 0.876 98 D CB 1.818 42.688 40.800 0.115 0.000 1.160 98 D HN 0.483 nan 8.370 nan 0.000 0.459 99 V N 2.506 122.443 119.914 0.037 0.000 2.759 99 V HA -0.202 3.922 4.120 0.007 0.000 0.256 99 V C 2.186 178.317 176.094 0.062 0.000 1.080 99 V CA 1.759 64.089 62.300 0.050 0.000 1.101 99 V CB -0.562 31.251 31.823 -0.017 0.000 0.698 99 V HN 0.669 nan 8.190 nan 0.000 0.477 100 S N 0.061 115.794 115.700 0.056 0.000 2.440 100 S HA -0.224 4.250 4.470 0.007 0.000 0.238 100 S C 1.822 176.455 174.600 0.055 0.000 1.010 100 S CA 1.181 59.410 58.200 0.048 0.000 0.972 100 S CB -0.425 62.800 63.200 0.041 0.000 0.774 100 S HN 0.627 nan 8.310 nan 0.000 0.501 101 K N 0.542 120.983 120.400 0.068 0.000 2.288 101 K HA 0.170 4.494 4.320 0.007 0.000 0.201 101 K C 0.208 176.810 176.600 0.003 0.000 1.048 101 K CA 0.413 56.728 56.287 0.047 0.000 0.956 101 K CB -0.252 32.282 32.500 0.056 0.000 0.746 101 K HN 0.454 nan 8.250 nan 0.000 0.461 102 L N 0.861 122.079 121.223 -0.008 0.000 2.325 102 L HA 0.233 4.577 4.340 0.007 0.000 0.279 102 L C -0.045 176.878 176.870 0.088 0.000 1.054 102 L CA -0.552 54.255 54.840 -0.054 0.000 0.804 102 L CB 1.638 43.618 42.059 -0.132 0.000 1.200 102 L HN -0.189 nan 8.230 nan 0.000 0.436 103 T N 2.540 117.219 114.554 0.208 0.000 2.770 103 T HA 0.347 4.701 4.350 0.007 0.000 0.283 103 T C -2.436 172.366 174.700 0.171 0.000 0.988 103 T CA -1.269 60.938 62.100 0.178 0.000 0.957 103 T CB 1.483 70.456 68.868 0.176 0.000 0.930 103 T HN 0.313 nan 8.240 nan 0.000 0.443 104 P HA 0.212 nan 4.420 nan 0.000 0.262 104 P C 1.135 178.477 177.300 0.071 0.000 1.182 104 P CA 0.893 64.040 63.100 0.077 0.000 0.761 104 P CB 0.324 32.054 31.700 0.051 0.000 0.795 105 G N 1.825 110.665 108.800 0.066 0.000 2.320 105 G HA2 -0.271 3.693 3.960 0.007 0.000 0.242 105 G HA3 -0.271 3.693 3.960 0.007 0.000 0.242 105 G C 0.276 175.191 174.900 0.024 0.000 1.033 105 G CA -0.137 44.987 45.100 0.040 0.000 0.620 105 G HN 0.598 nan 8.290 nan 0.000 0.517 106 E N 1.195 121.413 120.200 0.030 0.000 2.354 106 E HA 0.565 4.920 4.350 0.007 0.000 0.269 106 E C 0.424 176.951 176.600 -0.122 0.000 1.036 106 E CA 0.109 56.441 56.400 -0.113 0.000 0.876 106 E CB 0.852 30.371 29.700 -0.301 0.000 1.009 106 E HN 0.688 nan 8.360 nan 0.000 0.416 107 A N 4.239 126.927 122.820 -0.220 0.000 2.274 107 A HA 0.409 4.733 4.320 0.007 0.000 0.309 107 A C -1.475 175.934 177.584 -0.292 0.000 1.226 107 A CA -0.345 51.621 52.037 -0.118 0.000 0.853 107 A CB 0.227 19.188 19.000 -0.065 0.000 1.146 107 A HN 0.548 nan 8.150 nan 0.000 0.518 108 Y N 0.905 121.208 120.300 0.005 0.000 2.457 108 Y HA 0.587 5.141 4.550 0.006 0.000 0.333 108 Y C 0.710 176.603 175.900 -0.011 0.000 1.119 108 Y CA -0.231 57.868 58.100 -0.001 0.000 1.143 108 Y CB 1.970 40.432 38.460 0.003 0.000 1.230 108 Y HN 0.801 nan 8.280 nan 0.000 0.469 109 A N 2.092 124.989 122.820 0.128 0.000 2.312 109 A HA 0.694 5.018 4.320 0.007 0.000 0.326 109 A C -1.636 175.999 177.584 0.085 0.000 1.172 109 A CA -0.582 51.490 52.037 0.059 0.000 0.821 109 A CB 0.026 19.081 19.000 0.093 0.000 1.166 109 A HN 0.726 nan 8.150 nan 0.000 0.493 110 Y N 0.086 120.392 120.300 0.010 0.000 2.446 110 Y HA 0.826 5.380 4.550 0.005 0.000 0.345 110 Y C -0.752 175.150 175.900 0.002 0.000 0.984 110 Y CA -1.669 56.187 58.100 -0.408 0.000 1.058 110 Y CB 1.106 39.075 38.460 -0.819 0.000 1.220 110 Y HN 0.770 nan 8.280 nan 0.000 0.455 111 F N 0.201 120.168 119.950 0.028 0.000 2.741 111 F HA 0.641 5.171 4.527 0.005 0.000 0.313 111 F C -1.563 174.452 175.800 0.360 0.000 1.153 111 F CA -2.091 56.082 58.000 0.288 0.000 0.931 111 F CB 0.667 39.784 39.000 0.195 0.000 1.335 111 F HN 0.802 nan 8.300 nan 0.000 0.460 112 C N 2.152 121.776 119.300 0.541 0.000 2.285 112 C HA 0.590 5.054 4.460 0.007 0.000 0.335 112 C C 1.372 176.666 174.990 0.507 0.000 1.267 112 C CA 0.397 59.675 59.018 0.433 0.000 1.762 112 C CB -0.186 27.779 27.740 0.376 0.000 2.365 112 C HN 0.953 nan 8.230 nan 0.000 0.527 113 S N 4.615 120.533 115.700 0.362 0.000 2.605 113 S HA 0.122 4.596 4.470 0.007 0.000 0.217 113 S C 0.207 174.898 174.600 0.152 0.000 0.958 113 S CA -0.327 58.084 58.200 0.351 0.000 0.919 113 S CB -0.371 62.997 63.200 0.281 0.000 0.780 113 S HN 0.787 nan 8.310 nan 0.000 0.507 114 F N 4.088 123.996 119.950 -0.069 0.000 2.607 114 F HA 0.292 4.826 4.527 0.012 0.000 0.374 114 F C -2.391 173.078 175.800 -0.551 0.000 1.104 114 F CA -2.015 55.690 58.000 -0.491 0.000 1.296 114 F CB 0.108 38.744 39.000 -0.606 0.000 1.085 114 F HN 0.030 nan 8.300 nan 0.000 0.584 115 P HA 0.041 nan 4.420 nan 0.000 0.257 115 P C 0.383 177.636 177.300 -0.078 0.000 1.162 115 P CA 1.641 64.439 63.100 -0.503 0.000 0.762 115 P CB 0.077 31.381 31.700 -0.661 0.000 0.753 116 G N 2.431 111.274 108.800 0.071 0.000 2.166 116 G HA2 -0.332 3.632 3.960 0.007 0.000 0.260 116 G HA3 -0.332 3.632 3.960 0.007 0.000 0.260 116 G C 0.851 175.840 174.900 0.148 0.000 0.986 116 G CA 0.345 45.502 45.100 0.096 0.000 0.683 116 G HN 0.739 nan 8.290 nan 0.000 0.527 117 H N -1.427 117.698 119.070 0.091 0.000 2.544 117 H HA 0.041 4.601 4.556 0.008 0.000 0.269 117 H C 2.370 177.711 175.328 0.022 0.000 0.970 117 H CA 0.321 56.410 56.048 0.068 0.000 1.219 117 H CB 0.060 29.948 29.762 0.211 0.000 1.421 117 H HN 0.796 nan 8.280 nan 0.000 0.555 118 W N 1.190 122.619 121.300 0.216 0.000 2.392 118 W HA 0.015 4.681 4.660 0.011 0.000 0.279 118 W C 1.700 178.249 176.519 0.051 0.000 1.225 118 W CA 0.824 58.261 57.345 0.154 0.000 1.233 118 W CB -0.780 28.711 29.460 0.051 0.000 1.122 118 W HN 0.040 nan 8.180 nan 0.000 0.561 119 A N 1.128 123.410 122.820 -0.897 0.000 2.019 119 A HA -0.092 4.233 4.320 0.007 0.000 0.219 119 A C 2.184 179.580 177.584 -0.312 0.000 1.164 119 A CA 2.051 53.614 52.037 -0.789 0.000 0.644 119 A CB -0.542 17.951 19.000 -0.847 0.000 0.805 119 A HN 0.394 nan 8.150 nan 0.000 0.449 120 M N -2.189 117.280 119.600 -0.218 0.000 2.571 120 M HA 0.320 4.805 4.480 0.007 0.000 0.259 120 M C -0.052 176.195 176.300 -0.089 0.000 1.205 120 M CA 0.425 55.640 55.300 -0.142 0.000 1.138 120 M CB 0.461 32.956 32.600 -0.176 0.000 1.329 120 M HN 0.203 nan 8.290 nan 0.000 0.503 121 M N 1.699 121.266 119.600 -0.055 0.000 2.027 121 M HA 0.370 4.854 4.480 0.007 0.000 0.329 121 M C -0.725 175.739 176.300 0.274 0.000 0.971 121 M CA -0.287 54.955 55.300 -0.096 0.000 0.933 121 M CB 0.960 33.286 32.600 -0.457 0.000 1.392 121 M HN -0.216 nan 8.290 nan 0.000 0.394 122 K N 1.735 122.327 120.400 0.319 0.000 2.557 122 K HA 0.844 5.168 4.320 0.007 0.000 0.261 122 K C -1.463 175.122 176.600 -0.024 0.000 0.932 122 K CA -0.212 56.220 56.287 0.241 0.000 0.829 122 K CB 2.593 35.191 32.500 0.164 0.000 1.358 122 K HN 0.746 nan 8.250 nan 0.000 0.430 123 G N 0.417 108.861 108.800 -0.594 0.000 2.721 123 G HA2 0.555 4.519 3.960 0.007 0.000 0.296 123 G HA3 0.555 4.519 3.960 0.007 0.000 0.296 123 G C -1.449 172.918 174.900 -0.887 0.000 1.383 123 G CA -0.367 44.252 45.100 -0.802 0.000 0.788 123 G HN 0.369 nan 8.290 nan 0.000 0.500 124 T N 0.282 114.594 114.554 -0.402 0.000 2.856 124 T HA 0.611 4.966 4.350 0.007 0.000 0.283 124 T C -0.730 174.078 174.700 0.180 0.000 1.008 124 T CA -0.271 61.767 62.100 -0.103 0.000 0.997 124 T CB 1.666 70.531 68.868 -0.005 0.000 0.992 124 T HN 0.544 nan 8.240 nan 0.000 0.454 125 L N 3.711 125.091 121.223 0.261 0.000 2.346 125 L HA 0.788 5.132 4.340 0.007 0.000 0.274 125 L C -0.866 176.157 176.870 0.256 0.000 1.007 125 L CA -0.559 54.472 54.840 0.318 0.000 0.818 125 L CB 0.983 43.277 42.059 0.392 0.000 1.284 125 L HN 0.638 nan 8.230 nan 0.000 0.424 126 K N 3.513 124.015 120.400 0.169 0.000 2.548 126 K HA 0.399 4.723 4.320 0.007 0.000 0.282 126 K C -1.748 174.891 176.600 0.065 0.000 1.006 126 K CA -0.981 55.400 56.287 0.158 0.000 0.892 126 K CB 1.487 34.057 32.500 0.117 0.000 1.499 126 K HN 0.362 nan 8.250 nan 0.000 0.433 127 L N 1.830 123.097 121.223 0.073 0.000 2.417 127 L HA 0.161 4.506 4.340 0.007 0.000 0.268 127 L C 0.808 177.692 176.870 0.022 0.000 1.158 127 L CA 0.606 55.461 54.840 0.025 0.000 0.819 127 L CB 1.158 43.244 42.059 0.044 0.000 1.112 127 L HN 0.928 nan 8.230 nan 0.000 0.458 128 S N 4.868 120.570 115.700 0.003 0.000 2.553 128 S HA -0.083 4.392 4.470 0.007 0.000 0.293 128 S C 0.871 175.482 174.600 0.018 0.000 1.296 128 S CA 0.009 58.215 58.200 0.009 0.000 1.046 128 S CB -0.176 63.027 63.200 0.006 0.000 0.810 128 S HN 0.858 nan 8.310 nan 0.000 0.505 129 N N 0.000 118.712 118.700 0.020 0.000 1.763 129 N HA 0.000 4.744 4.740 0.007 0.000 0.220 129 N CA 0.000 53.062 53.050 0.020 0.000 0.885 129 N CB 0.000 38.497 38.487 0.017 0.000 1.341 129 N HN 0.000 nan 8.380 nan 0.000 0.667