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 3huy_1_L DATA FIRST_RESID 2 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.299 177.300 -0.001 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 3 T N -0.422 114.131 114.554 -0.001 0.000 2.788 3 T HA 0.045 4.395 4.350 -0.000 0.000 0.333 3 T C 1.388 176.087 174.700 -0.001 0.000 1.090 3 T CA -0.378 61.721 62.100 -0.001 0.000 1.094 3 T CB 0.552 69.419 68.868 -0.001 0.000 0.999 3 T HN 0.196 nan 8.240 nan 0.000 0.549 4 I N 1.787 122.357 120.570 -0.001 0.000 2.208 4 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 4 I C 2.545 178.661 176.117 -0.001 0.000 1.097 4 I CA 1.585 62.884 61.300 -0.001 0.000 1.363 4 I CB -1.699 36.301 38.000 -0.001 0.000 1.051 4 I HN 0.885 nan 8.210 nan 0.000 0.413 5 N N 0.444 119.143 118.700 -0.001 0.000 2.043 5 N HA -0.257 4.483 4.740 -0.000 0.000 0.193 5 N C 1.779 177.289 175.510 -0.001 0.000 1.037 5 N CA 1.245 54.294 53.050 -0.001 0.000 0.851 5 N CB 0.033 38.520 38.487 -0.001 0.000 1.027 5 N HN 0.415 nan 8.380 nan 0.000 0.422 6 Q N 0.200 120.000 119.800 -0.001 0.000 2.217 6 Q HA -0.206 4.134 4.340 -0.000 0.000 0.209 6 Q C 2.201 178.200 176.000 -0.001 0.000 0.988 6 Q CA 1.335 57.138 55.803 -0.001 0.000 0.878 6 Q CB -0.164 28.573 28.738 -0.001 0.000 0.909 6 Q HN 0.546 nan 8.270 nan 0.000 0.424 7 L N -0.370 120.853 121.223 -0.001 0.000 2.056 7 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 7 L C 2.388 179.257 176.870 -0.001 0.000 1.078 7 L CA 0.697 55.536 54.840 -0.001 0.000 0.749 7 L CB -0.662 41.396 42.059 -0.001 0.000 0.901 7 L HN 0.082 nan 8.230 nan 0.000 0.433 8 V N -0.039 119.875 119.914 -0.001 0.000 2.332 8 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 8 V C 2.660 178.754 176.094 -0.001 0.000 1.055 8 V CA 1.768 64.067 62.300 -0.001 0.000 1.038 8 V CB -0.753 31.070 31.823 -0.001 0.000 0.651 8 V HN 0.414 nan 8.190 nan 0.000 0.450 9 R N 0.202 120.701 120.500 -0.001 0.000 2.078 9 R HA -0.108 4.232 4.340 -0.000 0.000 0.224 9 R C 2.468 178.768 176.300 -0.000 0.000 1.149 9 R CA 1.520 57.620 56.100 -0.000 0.000 0.916 9 R CB -0.369 29.931 30.300 -0.000 0.000 0.821 9 R HN 0.312 nan 8.270 nan 0.000 0.434 10 K N -0.485 119.915 120.400 -0.001 0.000 2.167 10 K HA 0.080 4.399 4.320 -0.000 0.000 0.203 10 K C 0.460 177.059 176.600 -0.001 0.000 1.052 10 K CA 0.706 56.992 56.287 -0.001 0.000 0.956 10 K CB -0.145 32.355 32.500 -0.001 0.000 0.735 10 K HN 0.497 nan 8.250 nan 0.000 0.451 11 G N 1.375 110.175 108.800 -0.001 0.000 2.801 11 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.686 11 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.686 11 G C -1.031 173.868 174.900 -0.001 0.000 1.507 11 G CA -0.743 44.356 45.100 -0.001 0.000 0.980 11 G HN 0.044 nan 8.290 nan 0.000 0.589 12 R N 0.714 121.213 120.500 -0.001 0.000 2.590 12 R HA 0.205 4.545 4.340 -0.000 0.000 0.274 12 R C 0.874 177.173 176.300 -0.002 0.000 1.061 12 R CA -0.229 55.870 56.100 -0.002 0.000 1.081 12 R CB 0.609 30.908 30.300 -0.002 0.000 0.984 12 R HN 0.765 nan 8.270 nan 0.000 0.448 13 E N 3.034 123.233 120.200 -0.002 0.000 2.194 13 E HA 0.022 4.372 4.350 -0.000 0.000 0.284 13 E C 0.039 176.638 176.600 -0.002 0.000 1.035 13 E CA -0.454 55.945 56.400 -0.002 0.000 0.836 13 E CB 0.731 30.430 29.700 -0.002 0.000 1.070 13 E HN 0.127 nan 8.360 nan 0.000 0.401 14 K N 2.033 122.432 120.400 -0.002 0.000 2.191 14 K HA -0.042 4.278 4.320 -0.000 0.000 0.244 14 K C 0.936 177.534 176.600 -0.003 0.000 1.083 14 K CA 0.655 56.940 56.287 -0.003 0.000 0.800 14 K CB 0.564 33.062 32.500 -0.002 0.000 1.088 14 K HN 0.480 nan 8.250 nan 0.000 0.525 15 V N -2.553 117.359 119.914 -0.004 0.000 3.001 15 V HA 0.332 4.452 4.120 -0.000 0.000 0.228 15 V C 0.414 176.506 176.094 -0.005 0.000 1.204 15 V CA 0.411 62.708 62.300 -0.005 0.000 1.247 15 V CB -0.468 31.351 31.823 -0.006 0.000 1.093 15 V HN 0.943 nan 8.190 nan 0.000 0.504 16 R N 1.510 122.007 120.500 -0.005 0.000 1.134 16 R HA -0.136 4.204 4.340 -0.000 0.000 0.422 16 R C -0.631 175.665 176.300 -0.007 0.000 1.353 16 R CA 0.863 56.960 56.100 -0.005 0.000 1.224 16 R CB -0.287 30.011 30.300 -0.003 0.000 3.509 16 R HN 0.915 nan 8.270 nan 0.000 0.499 17 K N 3.130 123.525 120.400 -0.009 0.000 2.259 17 K HA 0.487 4.807 4.320 -0.000 0.000 0.252 17 K C -0.955 175.638 176.600 -0.012 0.000 0.936 17 K CA -1.202 55.078 56.287 -0.012 0.000 0.810 17 K CB 1.680 34.170 32.500 -0.016 0.000 1.143 17 K HN 0.200 nan 8.250 nan 0.000 0.427 18 K N 1.012 121.405 120.400 -0.013 0.000 2.350 18 K HA 0.048 4.368 4.320 -0.000 0.000 0.279 18 K C -0.125 176.463 176.600 -0.020 0.000 1.027 18 K CA 0.046 56.326 56.287 -0.012 0.000 0.969 18 K CB 1.221 33.715 32.500 -0.011 0.000 0.954 18 K HN 0.635 nan 8.250 nan 0.000 0.474 19 S N 3.297 118.986 115.700 -0.017 0.000 3.517 19 S HA -0.003 4.467 4.470 -0.000 0.000 0.284 19 S C 1.187 175.763 174.600 -0.041 0.000 1.260 19 S CA -0.156 58.027 58.200 -0.028 0.000 0.975 19 S CB -0.502 62.685 63.200 -0.022 0.000 1.540 19 S HN 0.618 nan 8.310 nan 0.000 0.506 20 K N 2.970 123.338 120.400 -0.053 0.000 2.248 20 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 20 K C -0.178 176.355 176.600 -0.112 0.000 1.044 20 K CA 1.462 57.704 56.287 -0.075 0.000 0.933 20 K CB 0.022 32.472 32.500 -0.084 0.000 0.723 20 K HN 0.478 nan 8.250 nan 0.000 0.475 21 V N 1.712 121.556 119.914 -0.115 0.000 2.637 21 V HA 0.155 4.275 4.120 -0.000 0.000 0.274 21 V C -2.543 173.519 176.094 -0.053 0.000 1.004 21 V CA -1.171 61.031 62.300 -0.164 0.000 0.894 21 V CB 1.817 33.438 31.823 -0.336 0.000 1.046 21 V HN 0.139 nan 8.190 nan 0.000 0.467 22 P HA 0.139 nan 4.420 nan 0.000 0.235 22 P C 0.709 177.994 177.300 -0.025 0.000 1.765 22 P CA -0.071 63.002 63.100 -0.044 0.000 1.034 22 P CB 0.565 32.215 31.700 -0.083 0.000 1.984 23 A N 3.710 126.599 122.820 0.114 0.000 1.992 23 A HA 0.053 4.373 4.320 -0.000 0.000 0.203 23 A C 0.531 178.113 177.584 -0.004 0.000 1.420 23 A CA 0.067 52.266 52.037 0.270 0.000 1.302 23 A CB -1.192 17.945 19.000 0.229 0.000 0.726 23 A HN 0.419 nan 8.150 nan 0.000 0.565 24 L N -1.830 119.282 121.223 -0.185 0.000 2.826 24 L HA -0.200 4.140 4.340 -0.000 0.000 0.520 24 L C 0.973 177.782 176.870 -0.102 0.000 1.002 24 L CA 1.119 55.800 54.840 -0.266 0.000 1.275 24 L CB -2.222 39.695 42.059 -0.235 0.000 1.319 24 L HN 0.746 nan 8.230 nan 0.000 0.648 25 K N 0.351 120.703 120.400 -0.080 0.000 3.445 25 K HA -0.251 4.069 4.320 -0.000 0.000 0.316 25 K C 1.053 177.636 176.600 -0.029 0.000 1.278 25 K CA 1.682 57.954 56.287 -0.026 0.000 0.976 25 K CB -1.378 31.121 32.500 -0.002 0.000 1.238 25 K HN 1.964 nan 8.250 nan 0.000 0.430 26 G N 0.890 109.664 108.800 -0.043 0.000 2.372 26 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.290 26 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.290 26 G C 0.147 175.022 174.900 -0.041 0.000 0.965 26 G CA 0.916 45.994 45.100 -0.037 0.000 1.263 26 G HN 0.820 nan 8.290 nan 0.000 0.498 27 A N 1.209 124.006 122.820 -0.039 0.000 2.313 27 A HA 0.954 5.274 4.320 -0.000 0.000 0.323 27 A C -0.351 177.153 177.584 -0.134 0.000 1.133 27 A CA -0.912 51.090 52.037 -0.057 0.000 0.847 27 A CB 0.931 19.922 19.000 -0.014 0.000 1.308 27 A HN 0.156 nan 8.150 nan 0.000 0.475 28 P HA 0.004 nan 4.420 nan 0.000 0.216 28 P C -0.443 176.326 177.300 -0.885 0.000 1.150 28 P CA 1.468 64.212 63.100 -0.594 0.000 0.837 28 P CB 0.008 31.340 31.700 -0.614 0.000 0.786 29 F N -3.100 116.873 119.950 0.038 0.000 2.726 29 F HA 0.655 5.182 4.527 -0.000 0.000 0.324 29 F C 0.002 175.831 175.800 0.048 0.000 1.140 29 F CA -1.088 56.941 58.000 0.048 0.000 0.964 29 F CB 1.128 40.148 39.000 0.032 0.000 1.399 29 F HN -0.535 nan 8.300 nan 0.000 0.491 30 R N 0.709 121.386 120.500 0.296 0.000 2.560 30 R HA 0.397 4.737 4.340 -0.000 0.000 0.267 30 R C -1.148 175.250 176.300 0.162 0.000 1.150 30 R CA -0.685 55.516 56.100 0.169 0.000 0.997 30 R CB 1.728 32.081 30.300 0.088 0.000 1.250 30 R HN 0.750 nan 8.270 nan 0.000 0.433 31 R N 1.892 122.496 120.500 0.174 0.000 2.707 31 R HA 0.694 5.034 4.340 -0.000 0.000 0.270 31 R C -0.641 175.729 176.300 0.116 0.000 1.083 31 R CA 0.489 56.715 56.100 0.210 0.000 1.182 31 R CB 0.888 31.302 30.300 0.191 0.000 1.084 31 R HN 0.750 nan 8.270 nan 0.000 0.528 32 G N 0.658 109.523 108.800 0.107 0.000 2.556 32 G HA2 0.345 4.305 3.960 -0.000 0.000 0.294 32 G HA3 0.345 4.305 3.960 -0.000 0.000 0.294 32 G C -1.866 173.069 174.900 0.058 0.000 1.516 32 G CA -0.766 44.371 45.100 0.062 0.000 0.824 32 G HN 0.496 nan 8.290 nan 0.000 0.535 33 V N 0.331 120.271 119.914 0.044 0.000 2.427 33 V HA 0.375 4.495 4.120 -0.000 0.000 0.286 33 V C 0.779 176.913 176.094 0.065 0.000 1.034 33 V CA -0.776 61.557 62.300 0.055 0.000 0.893 33 V CB 1.196 33.050 31.823 0.051 0.000 0.982 33 V HN 1.143 nan 8.190 nan 0.000 0.452 34 C N 2.496 121.838 119.300 0.070 0.000 2.322 34 C HA 0.404 4.864 4.460 -0.000 0.000 0.343 34 C C 1.906 176.926 174.990 0.049 0.000 1.190 34 C CA -0.061 58.992 59.018 0.058 0.000 1.704 34 C CB -1.182 26.592 27.740 0.056 0.000 2.293 34 C HN 1.012 nan 8.230 nan 0.000 0.523 35 T N 1.676 116.258 114.554 0.047 0.000 2.639 35 T HA -0.052 4.298 4.350 -0.000 0.000 0.261 35 T C 0.638 175.337 174.700 -0.001 0.000 1.053 35 T CA 1.071 63.189 62.100 0.030 0.000 1.158 35 T CB -0.453 68.437 68.868 0.037 0.000 0.863 35 T HN 0.560 nan 8.240 nan 0.000 0.413 36 V N 1.832 121.755 119.914 0.014 0.000 2.435 36 V HA 0.553 4.673 4.120 -0.000 0.000 0.290 36 V C -0.290 175.819 176.094 0.025 0.000 1.030 36 V CA -0.900 61.407 62.300 0.011 0.000 0.881 36 V CB 1.790 33.625 31.823 0.020 0.000 0.983 36 V HN 0.334 nan 8.190 nan 0.000 0.445 37 V N 5.698 125.626 119.914 0.022 0.000 2.320 37 V HA 0.356 4.476 4.120 -0.000 0.000 0.257 37 V C 0.491 176.616 176.094 0.052 0.000 0.996 37 V CA -0.319 62.011 62.300 0.049 0.000 0.928 37 V CB 0.433 32.285 31.823 0.047 0.000 1.169 37 V HN 0.870 nan 8.190 nan 0.000 0.475 38 R N 0.988 121.516 120.500 0.047 0.000 2.562 38 R HA 0.630 4.970 4.340 -0.000 0.000 0.217 38 R C -0.224 176.104 176.300 0.047 0.000 1.234 38 R CA -0.130 55.995 56.100 0.042 0.000 1.027 38 R CB 1.336 31.658 30.300 0.036 0.000 1.525 38 R HN 0.442 nan 8.270 nan 0.000 0.527 39 T N 0.886 115.464 114.554 0.040 0.000 3.483 39 T HA 0.376 4.726 4.350 -0.000 0.000 0.329 39 T C -1.208 173.516 174.700 0.040 0.000 1.014 39 T CA -0.656 61.467 62.100 0.038 0.000 1.056 39 T CB 0.574 69.462 68.868 0.033 0.000 1.090 39 T HN 0.416 nan 8.240 nan 0.000 0.460 40 V N 2.439 122.383 119.914 0.049 0.000 3.166 40 V HA 0.964 5.084 4.120 -0.000 0.000 0.317 40 V C 0.339 176.458 176.094 0.042 0.000 1.136 40 V CA -0.778 61.549 62.300 0.044 0.000 1.035 40 V CB 1.505 33.357 31.823 0.048 0.000 1.110 40 V HN 0.978 nan 8.190 nan 0.000 0.450 41 T N 0.413 114.986 114.554 0.032 0.000 2.882 41 T HA 0.598 4.947 4.350 -0.000 0.000 0.287 41 T C -1.972 172.741 174.700 0.022 0.000 0.992 41 T CA -1.374 60.741 62.100 0.026 0.000 1.076 41 T CB 1.028 69.907 68.868 0.018 0.000 0.961 41 T HN 0.881 nan 8.240 nan 0.000 0.490 42 P HA 0.172 nan 4.420 nan 0.000 0.280 42 P C 0.210 177.511 177.300 0.002 0.000 1.278 42 P CA -0.492 62.612 63.100 0.006 0.000 0.787 42 P CB 1.032 32.734 31.700 0.003 0.000 1.163 43 K N -0.251 120.145 120.400 -0.006 0.000 4.310 43 K HA 0.087 4.407 4.320 -0.000 0.000 0.185 43 K C 1.704 178.300 176.600 -0.005 0.000 1.134 43 K CA -0.411 55.873 56.287 -0.005 0.000 1.860 43 K CB -0.263 32.230 32.500 -0.010 0.000 2.614 43 K HN 0.124 nan 8.250 nan 0.000 0.570 44 K N 0.197 120.593 120.400 -0.008 0.000 2.556 44 K HA -0.197 4.123 4.320 -0.000 0.000 0.225 44 K C -1.404 175.193 176.600 -0.005 0.000 0.681 44 K CA 2.367 58.650 56.287 -0.007 0.000 0.867 44 K CB -0.826 31.668 32.500 -0.010 0.000 0.310 44 K HN 0.407 nan 8.250 nan 0.000 1.030 45 P HA 0.193 nan 4.420 nan 0.000 0.274 45 P C -1.439 175.860 177.300 -0.002 0.000 1.673 45 P CA 0.078 63.177 63.100 -0.003 0.000 1.193 45 P CB -0.007 31.691 31.700 -0.003 0.000 1.571 46 N N -0.278 118.420 118.700 -0.003 0.000 2.370 46 N HA 0.472 5.212 4.740 -0.000 0.000 0.303 46 N C -0.735 174.776 175.510 0.003 0.000 1.103 46 N CA -0.573 52.477 53.050 -0.001 0.000 0.848 46 N CB 1.340 39.824 38.487 -0.004 0.000 1.235 46 N HN -0.164 nan 8.380 nan 0.000 0.496 47 S N 0.744 116.447 115.700 0.006 0.000 2.557 47 S HA 0.863 5.333 4.470 -0.000 0.000 0.291 47 S C -0.819 173.788 174.600 0.012 0.000 1.116 47 S CA -0.602 57.603 58.200 0.008 0.000 0.992 47 S CB 1.780 64.985 63.200 0.007 0.000 1.028 47 S HN 0.790 nan 8.310 nan 0.000 0.484 48 A N 2.176 125.006 122.820 0.016 0.000 2.526 48 A HA 0.683 5.003 4.320 -0.000 0.000 0.306 48 A C -2.389 175.210 177.584 0.026 0.000 1.088 48 A CA -0.571 51.478 52.037 0.021 0.000 0.600 48 A CB 0.504 19.520 19.000 0.026 0.000 1.423 48 A HN 0.597 nan 8.150 nan 0.000 0.582 49 L N 1.295 122.536 121.223 0.030 0.000 2.457 49 L HA 0.390 4.730 4.340 -0.000 0.000 0.252 49 L C -0.416 176.481 176.870 0.044 0.000 1.132 49 L CA -0.252 54.608 54.840 0.033 0.000 0.938 49 L CB 0.533 42.605 42.059 0.023 0.000 1.246 49 L HN 0.756 nan 8.230 nan 0.000 0.476 50 R N 1.531 122.078 120.500 0.078 0.000 2.449 50 R HA 0.115 4.455 4.340 -0.000 0.000 0.296 50 R C -0.115 176.232 176.300 0.079 0.000 1.047 50 R CA -0.085 56.104 56.100 0.148 0.000 1.018 50 R CB 0.203 30.645 30.300 0.236 0.000 0.962 50 R HN 0.124 nan 8.270 nan 0.000 0.428 51 K N 2.539 122.913 120.400 -0.043 0.000 2.316 51 K HA 0.241 4.561 4.320 -0.000 0.000 0.289 51 K C -0.147 176.373 176.600 -0.133 0.000 1.070 51 K CA -0.336 55.866 56.287 -0.142 0.000 0.928 51 K CB 0.752 33.018 32.500 -0.389 0.000 1.039 51 K HN 0.462 nan 8.250 nan 0.000 0.480 52 V N -0.906 119.005 119.914 -0.005 0.000 3.139 52 V HA 0.989 5.109 4.120 -0.000 0.000 0.310 52 V C -0.856 175.269 176.094 0.051 0.000 1.260 52 V CA -1.334 60.999 62.300 0.054 0.000 1.064 52 V CB 1.856 33.752 31.823 0.121 0.000 1.160 52 V HN 0.601 nan 8.190 nan 0.000 0.470 53 A N 0.351 123.215 122.820 0.073 0.000 2.518 53 A HA 0.551 4.871 4.320 -0.000 0.000 0.295 53 A C -0.776 176.848 177.584 0.067 0.000 1.052 53 A CA -0.680 51.397 52.037 0.066 0.000 0.824 53 A CB 1.060 20.100 19.000 0.067 0.000 1.325 53 A HN 0.769 nan 8.150 nan 0.000 0.394 54 K N 1.339 121.773 120.400 0.055 0.000 2.368 54 K HA 0.507 4.827 4.320 -0.000 0.000 0.282 54 K C -0.596 176.031 176.600 0.044 0.000 1.035 54 K CA 0.084 56.401 56.287 0.050 0.000 0.973 54 K CB 1.060 33.586 32.500 0.042 0.000 0.957 54 K HN 0.481 nan 8.250 nan 0.000 0.474 55 V N 3.026 122.962 119.914 0.037 0.000 2.876 55 V HA 0.366 4.486 4.120 -0.000 0.000 0.312 55 V C -0.600 175.510 176.094 0.026 0.000 1.085 55 V CA -1.065 61.255 62.300 0.033 0.000 0.945 55 V CB 2.057 33.898 31.823 0.030 0.000 1.017 55 V HN 0.656 nan 8.190 nan 0.000 0.428 56 R N 2.941 123.461 120.500 0.034 0.000 2.229 56 R HA 0.570 4.910 4.340 -0.000 0.000 0.332 56 R C -0.919 175.401 176.300 0.033 0.000 0.989 56 R CA -0.359 55.762 56.100 0.034 0.000 0.842 56 R CB 0.516 30.836 30.300 0.034 0.000 1.119 56 R HN 0.535 nan 8.270 nan 0.000 0.456 57 L N 2.697 123.943 121.223 0.038 0.000 2.439 57 L HA 0.339 4.679 4.340 -0.000 0.000 0.259 57 L C 0.519 177.419 176.870 0.050 0.000 1.129 57 L CA -0.134 54.727 54.840 0.036 0.000 0.803 57 L CB 1.323 43.391 42.059 0.015 0.000 1.161 57 L HN 0.789 nan 8.230 nan 0.000 0.462 58 T N -1.467 113.115 114.554 0.047 0.000 3.176 58 T HA 0.380 4.730 4.350 -0.000 0.000 0.301 58 T C 0.349 175.084 174.700 0.058 0.000 1.115 58 T CA 0.049 62.176 62.100 0.046 0.000 1.027 58 T CB -0.319 68.575 68.868 0.043 0.000 1.063 58 T HN 0.686 nan 8.240 nan 0.000 0.669 59 S N 0.013 115.761 115.700 0.080 0.000 4.705 59 S HA 0.226 4.696 4.470 -0.000 0.000 0.036 59 S C 1.416 176.124 174.600 0.180 0.000 0.861 59 S CA -0.144 58.128 58.200 0.119 0.000 0.895 59 S CB -1.462 61.805 63.200 0.113 0.000 0.331 59 S HN 1.835 nan 8.310 nan 0.000 0.804 60 G N 1.184 110.046 108.800 0.104 0.000 2.934 60 G HA2 -0.453 3.507 3.960 -0.000 0.000 0.231 60 G HA3 -0.453 3.507 3.960 -0.000 0.000 0.231 60 G C 0.323 175.266 174.900 0.071 0.000 1.235 60 G CA 0.723 45.860 45.100 0.062 0.000 0.812 60 G HN 0.905 nan 8.290 nan 0.000 0.521 61 Y N 1.577 121.870 120.300 -0.012 0.000 2.945 61 Y HA 0.271 4.821 4.550 -0.000 0.000 0.350 61 Y C 1.133 177.013 175.900 -0.034 0.000 1.279 61 Y CA 1.694 59.781 58.100 -0.021 0.000 1.475 61 Y CB 0.290 38.729 38.460 -0.034 0.000 1.330 61 Y HN 0.516 nan 8.280 nan 0.000 0.661 62 E N 1.490 121.776 120.200 0.143 0.000 2.378 62 E HA 0.524 4.874 4.350 -0.000 0.000 0.282 62 E C -1.741 174.896 176.600 0.063 0.000 0.910 62 E CA -0.511 55.928 56.400 0.065 0.000 0.816 62 E CB 0.553 30.275 29.700 0.036 0.000 1.359 62 E HN 0.432 nan 8.360 nan 0.000 0.397 63 V N 0.647 120.566 119.914 0.007 0.000 3.240 63 V HA 0.765 4.885 4.120 -0.000 0.000 0.306 63 V C -0.019 176.098 176.094 0.038 0.000 1.227 63 V CA -0.400 61.909 62.300 0.015 0.000 1.047 63 V CB 1.497 33.237 31.823 -0.138 0.000 1.203 63 V HN 0.657 nan 8.190 nan 0.000 0.471 64 T N -1.074 113.539 114.554 0.100 0.000 2.809 64 T HA 0.868 5.218 4.350 -0.000 0.000 0.284 64 T C -0.360 174.448 174.700 0.181 0.000 0.992 64 T CA 0.051 62.222 62.100 0.118 0.000 0.957 64 T CB 0.972 69.910 68.868 0.117 0.000 0.942 64 T HN 1.550 nan 8.240 nan 0.000 0.439 65 A N 2.962 125.883 122.820 0.168 0.000 2.294 65 A HA 0.734 5.054 4.320 -0.000 0.000 0.330 65 A C -1.123 176.618 177.584 0.261 0.000 1.133 65 A CA -0.930 51.251 52.037 0.239 0.000 0.836 65 A CB 0.847 19.963 19.000 0.193 0.000 1.190 65 A HN 0.916 nan 8.150 nan 0.000 0.492 66 Y N 0.947 121.367 120.300 0.200 0.000 2.323 66 Y HA 0.584 5.134 4.550 -0.000 0.000 0.331 66 Y C -0.385 175.567 175.900 0.086 0.000 1.092 66 Y CA -0.885 57.315 58.100 0.167 0.000 1.150 66 Y CB 0.916 39.559 38.460 0.306 0.000 1.200 66 Y HN 0.479 nan 8.280 nan 0.000 0.472 67 I N 9.551 129.724 120.570 -0.661 0.000 2.282 67 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 67 I C -2.143 173.432 176.117 -0.904 0.000 1.090 67 I CA -1.903 59.034 61.300 -0.606 0.000 1.231 67 I CB 0.537 38.209 38.000 -0.547 0.000 1.434 67 I HN 0.520 nan 8.210 nan 0.000 0.487 68 P HA 0.189 nan 4.420 nan 0.000 0.271 68 P C 0.593 177.590 177.300 -0.505 0.000 1.244 68 P CA 0.390 63.210 63.100 -0.467 0.000 0.793 68 P CB 0.517 32.076 31.700 -0.234 0.000 0.984 69 G N -0.062 108.360 108.800 -0.630 0.000 2.553 69 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.242 69 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.242 69 G C -0.792 173.893 174.900 -0.358 0.000 1.277 69 G CA -0.254 44.433 45.100 -0.688 0.000 0.910 69 G HN 0.635 nan 8.290 nan 0.000 0.576 70 E N 0.736 120.777 120.200 -0.266 0.000 2.114 70 E HA 0.558 4.908 4.350 -0.000 0.000 0.266 70 E C 0.580 177.124 176.600 -0.093 0.000 0.896 70 E CA 1.196 57.509 56.400 -0.145 0.000 0.750 70 E CB 0.552 30.194 29.700 -0.097 0.000 1.121 70 E HN 2.276 nan 8.360 nan 0.000 0.413 71 G N 3.234 111.996 108.800 -0.063 0.000 2.880 71 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.617 71 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.617 71 G C -0.549 174.428 174.900 0.128 0.000 1.493 71 G CA 0.035 45.163 45.100 0.048 0.000 0.916 71 G HN 0.982 nan 8.290 nan 0.000 0.553 72 H N -1.091 117.932 119.070 -0.080 0.000 2.886 72 H HA 0.472 5.028 4.556 -0.000 0.000 0.259 72 H C 0.398 175.695 175.328 -0.052 0.000 1.492 72 H CA 0.013 56.017 56.048 -0.074 0.000 1.163 72 H CB -0.221 29.483 29.762 -0.097 0.000 1.872 72 H HN 1.001 nan 8.280 nan 0.000 0.631 73 N N 0.440 118.889 118.700 -0.419 0.000 2.289 73 N HA 0.313 5.053 4.740 -0.000 0.000 0.109 73 N C -0.494 174.742 175.510 -0.457 0.000 1.647 73 N CA -0.063 52.734 53.050 -0.423 0.000 1.181 73 N CB 1.095 39.483 38.487 -0.165 0.000 1.080 73 N HN 0.631 nan 8.380 nan 0.000 0.310 74 L N 0.677 121.801 121.223 -0.165 0.000 2.041 74 L HA -0.240 4.100 4.340 -0.000 0.000 0.469 74 L C -0.879 175.947 176.870 -0.074 0.000 1.003 74 L CA 0.307 55.109 54.840 -0.062 0.000 1.241 74 L CB -0.902 41.187 42.059 0.050 0.000 1.215 74 L HN 0.660 nan 8.230 nan 0.000 0.624 75 Q N 1.093 120.869 119.800 -0.041 0.000 2.683 75 Q HA 0.272 4.612 4.340 -0.000 0.000 0.302 75 Q C 0.552 176.514 176.000 -0.063 0.000 1.042 75 Q CA -0.786 54.982 55.803 -0.058 0.000 0.773 75 Q CB 1.517 30.213 28.738 -0.070 0.000 1.508 75 Q HN 0.589 nan 8.270 nan 0.000 0.459 76 E N 0.091 120.208 120.200 -0.139 0.000 2.279 76 E HA -0.286 4.064 4.350 -0.000 0.000 0.205 76 E C 0.243 176.686 176.600 -0.262 0.000 1.028 76 E CA 1.746 57.992 56.400 -0.257 0.000 0.830 76 E CB 0.063 29.494 29.700 -0.448 0.000 0.736 76 E HN 0.500 nan 8.360 nan 0.000 0.478 77 H N -1.444 117.624 119.070 -0.004 0.000 2.767 77 H HA 0.250 4.806 4.556 -0.000 0.000 0.260 77 H C -0.439 174.885 175.328 -0.007 0.000 1.172 77 H CA -0.606 55.438 56.048 -0.006 0.000 1.048 77 H CB 1.009 30.764 29.762 -0.011 0.000 1.697 77 H HN -0.110 nan 8.280 nan 0.000 0.606 78 S N 1.605 117.362 115.700 0.094 0.000 2.533 78 S HA 0.089 4.559 4.470 -0.000 0.000 0.282 78 S C 0.452 175.091 174.600 0.065 0.000 1.304 78 S CA -0.409 57.829 58.200 0.064 0.000 1.063 78 S CB 1.314 64.541 63.200 0.045 0.000 0.881 78 S HN 0.067 nan 8.310 nan 0.000 0.493 79 V N 4.781 124.721 119.914 0.043 0.000 2.583 79 V HA 0.364 4.484 4.120 -0.000 0.000 0.287 79 V C 0.252 176.435 176.094 0.148 0.000 1.051 79 V CA -0.096 62.219 62.300 0.026 0.000 1.010 79 V CB 1.115 32.861 31.823 -0.129 0.000 0.988 79 V HN 0.662 nan 8.190 nan 0.000 0.478 80 V N 5.033 125.068 119.914 0.202 0.000 3.130 80 V HA 0.481 4.601 4.120 -0.000 0.000 0.310 80 V C -0.690 175.577 176.094 0.288 0.000 1.158 80 V CA -0.795 61.654 62.300 0.248 0.000 1.029 80 V CB 2.505 34.405 31.823 0.129 0.000 1.057 80 V HN 0.617 nan 8.190 nan 0.000 0.436 81 L N 3.784 125.080 121.223 0.121 0.000 2.295 81 L HA 0.492 4.832 4.340 -0.000 0.000 0.281 81 L C -0.741 176.148 176.870 0.031 0.000 1.018 81 L CA -0.440 54.410 54.840 0.016 0.000 0.841 81 L CB 1.127 42.999 42.059 -0.312 0.000 1.218 81 L HN 0.485 nan 8.230 nan 0.000 0.424 82 I N 4.706 125.343 120.570 0.112 0.000 2.754 82 I HA 0.068 4.238 4.170 -0.000 0.000 0.285 82 I C 1.258 177.555 176.117 0.300 0.000 1.166 82 I CA 0.544 61.946 61.300 0.171 0.000 1.417 82 I CB 1.077 39.133 38.000 0.095 0.000 1.382 82 I HN 0.734 nan 8.210 nan 0.000 0.588 83 R N 2.404 123.125 120.500 0.369 0.000 2.412 83 R HA 0.267 4.607 4.340 -0.000 0.000 0.212 83 R C 0.355 176.879 176.300 0.373 0.000 0.878 83 R CA 0.605 56.987 56.100 0.471 0.000 1.022 83 R CB 0.763 31.293 30.300 0.383 0.000 1.265 83 R HN 0.940 nan 8.270 nan 0.000 0.620 84 G N -0.300 108.693 108.800 0.320 0.000 2.721 84 G HA2 0.204 4.164 3.960 -0.000 0.000 0.686 84 G HA3 0.204 4.164 3.960 -0.000 0.000 0.686 84 G C -0.155 174.705 174.900 -0.066 0.000 1.236 84 G CA -0.454 44.663 45.100 0.028 0.000 0.786 84 G HN 0.684 nan 8.290 nan 0.000 0.616 85 G N 0.683 109.332 108.800 -0.251 0.000 3.393 85 G HA2 0.511 4.471 3.960 -0.000 0.000 0.676 85 G HA3 0.511 4.471 3.960 -0.000 0.000 0.676 85 G C 0.109 174.739 174.900 -0.450 0.000 1.224 85 G CA 0.440 45.382 45.100 -0.265 0.000 1.109 85 G HN 2.197 nan 8.290 nan 0.000 0.519 86 R N 0.016 120.317 120.500 -0.332 0.000 3.228 86 R HA 0.724 5.064 4.340 -0.000 0.000 0.219 86 R C -0.098 176.022 176.300 -0.299 0.000 1.071 86 R CA -0.073 55.850 56.100 -0.295 0.000 1.103 86 R CB 0.336 30.517 30.300 -0.200 0.000 0.854 86 R HN 0.851 nan 8.270 nan 0.000 0.479 87 V N 0.305 120.095 119.914 -0.206 0.000 2.637 87 V HA 0.119 4.239 4.120 -0.000 0.000 0.274 87 V C 0.310 176.322 176.094 -0.137 0.000 1.004 87 V CA -0.788 61.391 62.300 -0.203 0.000 0.894 87 V CB 1.134 32.787 31.823 -0.283 0.000 1.046 87 V HN 0.852 nan 8.190 nan 0.000 0.467 88 K N 2.498 122.833 120.400 -0.107 0.000 2.259 88 K HA -0.245 4.075 4.320 -0.000 0.000 0.206 88 K C 1.253 177.813 176.600 -0.066 0.000 1.044 88 K CA 2.418 58.661 56.287 -0.074 0.000 0.931 88 K CB 0.068 32.533 32.500 -0.058 0.000 0.726 88 K HN 0.681 nan 8.250 nan 0.000 0.467 89 D N -0.586 119.764 120.400 -0.084 0.000 2.149 89 D HA 0.024 4.664 4.640 -0.000 0.000 0.206 89 D C 0.068 176.339 176.300 -0.050 0.000 0.967 89 D CA 0.831 54.792 54.000 -0.065 0.000 0.848 89 D CB 0.148 40.903 40.800 -0.075 0.000 0.998 89 D HN 0.184 nan 8.370 nan 0.000 0.474 90 L N 2.076 123.261 121.223 -0.063 0.000 2.314 90 L HA 0.368 4.708 4.340 -0.000 0.000 0.275 90 L C -2.352 174.508 176.870 -0.017 0.000 1.068 90 L CA -1.820 53.004 54.840 -0.025 0.000 0.894 90 L CB 1.033 43.089 42.059 -0.005 0.000 1.275 90 L HN -0.299 nan 8.230 nan 0.000 0.432 91 P HA 0.115 nan 4.420 nan 0.000 0.265 91 P C 0.974 178.282 177.300 0.014 0.000 1.193 91 P CA 0.642 63.739 63.100 -0.005 0.000 0.765 91 P CB 1.162 32.860 31.700 -0.002 0.000 0.823 92 G N 1.389 110.201 108.800 0.020 0.000 2.308 92 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.221 92 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.221 92 G C -0.038 174.906 174.900 0.073 0.000 1.032 92 G CA -0.183 44.946 45.100 0.048 0.000 0.623 92 G HN 0.507 nan 8.290 nan 0.000 0.506 93 V N 2.584 122.532 119.914 0.056 0.000 2.356 93 V HA 0.390 4.510 4.120 -0.000 0.000 0.258 93 V C 1.472 177.583 176.094 0.027 0.000 1.065 93 V CA 0.219 62.572 62.300 0.087 0.000 0.935 93 V CB 0.868 32.741 31.823 0.083 0.000 1.061 93 V HN 0.415 nan 8.190 nan 0.000 0.484 94 R N 2.588 123.131 120.500 0.072 0.000 2.290 94 R HA 0.220 4.560 4.340 -0.000 0.000 0.197 94 R C -0.503 175.520 176.300 -0.461 0.000 0.913 94 R CA 0.408 56.383 56.100 -0.208 0.000 1.040 94 R CB 0.456 30.568 30.300 -0.315 0.000 0.992 94 R HN 0.606 nan 8.270 nan 0.000 0.500 95 Y N -1.242 119.047 120.300 -0.018 0.000 2.633 95 Y HA 0.413 4.963 4.550 -0.000 0.000 0.339 95 Y C -0.105 175.852 175.900 0.095 0.000 1.045 95 Y CA -1.097 57.011 58.100 0.014 0.000 1.098 95 Y CB 1.119 39.620 38.460 0.068 0.000 1.296 95 Y HN -0.141 nan 8.280 nan 0.000 0.494 96 H N 0.185 119.431 119.070 0.293 0.000 2.572 96 H HA 0.557 5.113 4.556 -0.000 0.000 0.359 96 H C -0.786 174.652 175.328 0.183 0.000 1.134 96 H CA -0.874 55.319 56.048 0.240 0.000 1.187 96 H CB 1.852 31.741 29.762 0.211 0.000 1.597 96 H HN 0.417 nan 8.280 nan 0.000 0.524 97 I N 2.393 123.102 120.570 0.233 0.000 2.764 97 I HA 0.048 4.218 4.170 -0.000 0.000 0.294 97 I C -0.106 176.040 176.117 0.048 0.000 1.045 97 I CA -0.627 60.737 61.300 0.107 0.000 1.340 97 I CB 1.365 39.391 38.000 0.043 0.000 1.436 97 I HN 0.262 nan 8.210 nan 0.000 0.567 98 V N 6.157 126.057 119.914 -0.024 0.000 2.304 98 V HA 0.229 4.349 4.120 -0.000 0.000 0.262 98 V C 0.393 176.437 176.094 -0.082 0.000 1.061 98 V CA -0.832 61.415 62.300 -0.088 0.000 0.872 98 V CB 0.187 31.862 31.823 -0.247 0.000 1.077 98 V HN 0.579 nan 8.190 nan 0.000 0.480 99 R N 3.002 123.483 120.500 -0.032 0.000 2.619 99 R HA 0.128 4.468 4.340 -0.000 0.000 0.268 99 R C 1.408 177.688 176.300 -0.034 0.000 0.990 99 R CA 0.966 57.057 56.100 -0.016 0.000 1.092 99 R CB -0.266 30.055 30.300 0.035 0.000 0.935 99 R HN 1.157 nan 8.270 nan 0.000 0.415 100 G N 0.283 109.064 108.800 -0.032 0.000 2.137 100 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.237 100 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.237 100 G C -0.351 174.495 174.900 -0.091 0.000 1.002 100 G CA 0.131 45.205 45.100 -0.043 0.000 0.702 100 G HN 0.426 nan 8.290 nan 0.000 0.515 101 V N -0.141 119.696 119.914 -0.128 0.000 2.638 101 V HA 0.710 4.830 4.120 -0.000 0.000 0.306 101 V C 0.863 176.884 176.094 -0.123 0.000 1.052 101 V CA -0.162 61.984 62.300 -0.257 0.000 0.885 101 V CB 1.169 32.686 31.823 -0.510 0.000 0.999 101 V HN 0.613 nan 8.190 nan 0.000 0.424 102 Y N 1.499 121.786 120.300 -0.023 0.000 2.852 102 Y HA -0.400 4.150 4.550 -0.000 0.000 0.469 102 Y C 1.412 177.307 175.900 -0.009 0.000 1.171 102 Y CA 1.169 59.261 58.100 -0.013 0.000 2.627 102 Y CB -0.897 37.557 38.460 -0.010 0.000 1.196 102 Y HN 0.610 nan 8.280 nan 0.000 0.624 103 D N 0.810 121.333 120.400 0.205 0.000 2.423 103 D HA 0.266 4.906 4.640 -0.000 0.000 0.212 103 D C 0.471 176.809 176.300 0.063 0.000 1.060 103 D CA 0.836 54.894 54.000 0.096 0.000 0.872 103 D CB 0.127 40.969 40.800 0.071 0.000 1.012 103 D HN 0.369 nan 8.370 nan 0.000 0.503 104 A N 1.508 124.370 122.820 0.070 0.000 2.475 104 A HA 0.508 4.828 4.320 -0.000 0.000 0.293 104 A C 0.624 178.220 177.584 0.020 0.000 1.252 104 A CA -0.209 51.852 52.037 0.041 0.000 0.920 104 A CB -0.177 18.843 19.000 0.032 0.000 1.125 104 A HN 0.139 nan 8.150 nan 0.000 0.528 105 A N 2.796 125.626 122.820 0.017 0.000 2.313 105 A HA 0.629 4.949 4.320 -0.000 0.000 0.261 105 A C 1.005 178.594 177.584 0.008 0.000 1.090 105 A CA 0.182 52.225 52.037 0.009 0.000 0.807 105 A CB 0.037 19.039 19.000 0.004 0.000 1.055 105 A HN 1.497 nan 8.150 nan 0.000 0.492 106 G N -0.787 108.018 108.800 0.008 0.000 2.606 106 G HA2 0.443 4.403 3.960 -0.000 0.000 0.252 106 G HA3 0.443 4.403 3.960 -0.000 0.000 0.252 106 G C -0.086 174.824 174.900 0.016 0.000 1.206 106 G CA -0.406 44.706 45.100 0.020 0.000 0.861 106 G HN 0.817 nan 8.290 nan 0.000 0.561 107 V N 1.219 121.147 119.914 0.024 0.000 2.585 107 V HA 0.086 4.206 4.120 -0.000 0.000 0.296 107 V C 0.940 177.040 176.094 0.010 0.000 1.035 107 V CA -0.179 62.117 62.300 -0.005 0.000 1.084 107 V CB 0.888 32.687 31.823 -0.039 0.000 0.953 107 V HN 0.802 nan 8.190 nan 0.000 0.483 108 K N 4.337 124.736 120.400 -0.001 0.000 2.298 108 K HA 0.137 4.457 4.320 -0.000 0.000 0.280 108 K C 0.217 176.820 176.600 0.005 0.000 1.032 108 K CA -0.052 56.236 56.287 0.003 0.000 0.958 108 K CB 0.392 32.890 32.500 -0.002 0.000 0.978 108 K HN 0.780 nan 8.250 nan 0.000 0.472 109 D N 0.476 120.882 120.400 0.010 0.000 2.603 109 D HA -0.170 4.470 4.640 -0.000 0.000 0.180 109 D C -0.341 175.973 176.300 0.022 0.000 0.972 109 D CA 1.029 55.037 54.000 0.012 0.000 1.022 109 D CB -0.715 40.089 40.800 0.007 0.000 1.079 109 D HN 0.680 nan 8.370 nan 0.000 0.455 110 R N 1.244 121.764 120.500 0.034 0.000 2.458 110 R HA 0.200 4.540 4.340 -0.000 0.000 0.303 110 R C 1.057 177.387 176.300 0.050 0.000 1.013 110 R CA 0.866 57.003 56.100 0.061 0.000 1.026 110 R CB 0.373 30.741 30.300 0.113 0.000 0.948 110 R HN 0.081 nan 8.270 nan 0.000 0.417 111 K N 1.969 122.396 120.400 0.044 0.000 2.435 111 K HA 0.191 4.511 4.320 -0.000 0.000 0.199 111 K C -0.228 176.387 176.600 0.025 0.000 1.153 111 K CA 0.156 56.460 56.287 0.028 0.000 0.974 111 K CB 0.687 33.199 32.500 0.020 0.000 0.997 111 K HN 0.334 nan 8.250 nan 0.000 0.547 112 K N 1.683 122.106 120.400 0.038 0.000 2.159 112 K HA 0.145 4.465 4.320 -0.000 0.000 0.266 112 K C -0.472 176.132 176.600 0.007 0.000 0.975 112 K CA -0.096 56.206 56.287 0.025 0.000 0.865 112 K CB 1.735 34.256 32.500 0.035 0.000 1.087 112 K HN 0.191 nan 8.250 nan 0.000 0.446 113 S N 1.602 117.281 115.700 -0.034 0.000 3.292 113 S HA -0.222 4.248 4.470 -0.000 0.000 0.360 113 S C 0.195 174.704 174.600 -0.152 0.000 0.930 113 S CA 0.849 58.988 58.200 -0.101 0.000 1.317 113 S CB -1.152 61.965 63.200 -0.138 0.000 0.920 113 S HN 0.762 nan 8.310 nan 0.000 0.540 114 R N 0.867 121.318 120.500 -0.082 0.000 2.335 114 R HA 0.149 4.489 4.340 -0.000 0.000 0.223 114 R C 2.082 178.330 176.300 -0.086 0.000 0.940 114 R CA 0.588 56.653 56.100 -0.058 0.000 1.086 114 R CB -0.180 30.117 30.300 -0.005 0.000 1.073 114 R HN 0.858 nan 8.270 nan 0.000 0.504 115 S N 0.404 116.027 115.700 -0.128 0.000 2.425 115 S HA 0.009 4.479 4.470 -0.000 0.000 0.225 115 S C 0.695 175.207 174.600 -0.148 0.000 1.024 115 S CA 0.127 58.263 58.200 -0.106 0.000 0.951 115 S CB 0.206 63.353 63.200 -0.087 0.000 0.796 115 S HN 0.122 nan 8.310 nan 0.000 0.498 116 K N 0.523 120.748 120.400 -0.291 0.000 2.118 116 K HA 0.403 4.723 4.320 -0.000 0.000 0.267 116 K C -0.544 175.818 176.600 -0.397 0.000 0.991 116 K CA -0.471 55.570 56.287 -0.409 0.000 0.916 116 K CB 0.402 32.472 32.500 -0.717 0.000 1.041 116 K HN 0.415 nan 8.250 nan 0.000 0.455 117 Y N -0.758 119.508 120.300 -0.056 0.000 4.936 117 Y HA -0.259 4.291 4.550 -0.000 0.000 0.260 117 Y C 0.914 176.783 175.900 -0.052 0.000 0.928 117 Y CA -0.121 57.944 58.100 -0.058 0.000 1.869 117 Y CB -2.057 36.376 38.460 -0.045 0.000 1.344 117 Y HN 1.062 nan 8.280 nan 0.000 0.521 118 G N 2.041 110.871 108.800 0.050 0.000 2.144 118 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.251 118 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.251 118 G C -0.175 174.740 174.900 0.025 0.000 0.780 118 G CA 1.184 46.289 45.100 0.007 0.000 1.183 118 G HN 0.390 nan 8.290 nan 0.000 0.345 119 T N 3.797 118.367 114.554 0.028 0.000 2.815 119 T HA 0.382 4.732 4.350 -0.000 0.000 0.289 119 T C 0.683 175.389 174.700 0.010 0.000 1.000 119 T CA -0.889 61.228 62.100 0.029 0.000 0.958 119 T CB 1.181 70.081 68.868 0.052 0.000 0.944 119 T HN 0.427 nan 8.240 nan 0.000 0.442 120 K N 1.829 122.232 120.400 0.005 0.000 2.339 120 K HA 0.064 4.384 4.320 -0.000 0.000 0.260 120 K C 0.525 177.126 176.600 0.001 0.000 0.989 120 K CA -0.366 55.922 56.287 0.000 0.000 0.888 120 K CB 0.352 32.852 32.500 0.001 0.000 0.983 120 K HN 0.325 nan 8.250 nan 0.000 0.515 121 K N 3.541 123.941 120.400 -0.001 0.000 2.419 121 K HA 0.025 4.345 4.320 -0.000 0.000 0.282 121 K C -2.090 174.511 176.600 0.002 0.000 1.056 121 K CA -1.245 55.042 56.287 -0.001 0.000 1.035 121 K CB -0.131 32.368 32.500 -0.002 0.000 0.921 121 K HN 0.259 nan 8.250 nan 0.000 0.472 122 P HA -0.036 nan 4.420 nan 0.000 0.257 122 P C -0.890 176.412 177.300 0.003 0.000 1.269 122 P CA -0.198 62.904 63.100 0.004 0.000 1.122 122 P CB 0.287 31.990 31.700 0.006 0.000 1.285 123 K N 3.419 123.821 120.400 0.002 0.000 2.451 123 K HA -0.002 4.318 4.320 -0.000 0.000 0.280 123 K C 0.136 176.737 176.600 0.002 0.000 1.020 123 K CA 0.014 56.303 56.287 0.002 0.000 1.008 123 K CB 0.043 32.544 32.500 0.001 0.000 0.917 123 K HN 0.155 nan 8.250 nan 0.000 0.478 124 E N 3.166 123.367 120.200 0.002 0.000 2.901 124 E HA -0.116 4.234 4.350 -0.000 0.000 0.225 124 E C -0.325 176.277 176.600 0.002 0.000 1.184 124 E CA 0.762 57.163 56.400 0.002 0.000 0.933 124 E CB -0.889 28.812 29.700 0.001 0.000 1.021 124 E HN 0.533 nan 8.360 nan 0.000 0.517 125 A N 2.189 125.011 122.820 0.002 0.000 3.004 125 A HA 0.413 4.733 4.320 -0.000 0.000 0.254 125 A C 0.502 178.087 177.584 0.002 0.000 1.857 125 A CA 0.781 52.820 52.037 0.002 0.000 1.460 125 A CB -0.566 18.435 19.000 0.003 0.000 0.963 125 A HN 0.556 nan 8.150 nan 0.000 0.624 126 A N 0.000 122.821 122.820 0.001 0.000 2.254 126 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 126 A CA 0.000 nan 52.037 nan 0.000 0.836 126 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486