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 2wrk_1_L DATA FIRST_RESID 5 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.299 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 6 T N -1.136 113.417 114.554 -0.001 0.000 2.903 6 T HA 0.116 4.466 4.350 0.000 0.000 0.314 6 T C 1.335 176.034 174.700 -0.001 0.000 1.078 6 T CA -0.219 61.880 62.100 -0.001 0.000 1.114 6 T CB 0.560 69.427 68.868 -0.001 0.000 0.987 6 T HN 0.318 nan 8.240 nan 0.000 0.548 7 I N 2.040 122.609 120.570 -0.001 0.000 2.194 7 I HA -0.198 3.972 4.170 0.000 0.000 0.246 7 I C 2.663 178.779 176.117 -0.001 0.000 1.093 7 I CA 1.501 62.800 61.300 -0.001 0.000 1.355 7 I CB -0.550 37.449 38.000 -0.001 0.000 1.046 7 I HN 0.870 nan 8.210 nan 0.000 0.413 8 N N 0.246 118.945 118.700 -0.001 0.000 2.272 8 N HA -0.238 4.502 4.740 0.000 0.000 0.185 8 N C 1.757 177.267 175.510 -0.001 0.000 1.014 8 N CA 1.532 54.582 53.050 -0.001 0.000 0.870 8 N CB 0.020 38.507 38.487 -0.001 0.000 0.975 8 N HN 0.573 nan 8.380 nan 0.000 0.433 9 Q N 0.057 119.857 119.800 -0.001 0.000 2.049 9 Q HA -0.014 4.326 4.340 0.000 0.000 0.198 9 Q C 2.374 178.373 176.000 -0.001 0.000 0.971 9 Q CA 0.928 56.730 55.803 -0.001 0.000 0.833 9 Q CB -0.023 28.714 28.738 -0.001 0.000 0.896 9 Q HN 0.372 nan 8.270 nan 0.000 0.434 10 L N 0.225 121.448 121.223 -0.001 0.000 2.079 10 L HA -0.192 4.148 4.340 0.000 0.000 0.210 10 L C 2.370 179.240 176.870 -0.001 0.000 1.081 10 L CA 0.751 55.590 54.840 -0.001 0.000 0.752 10 L CB -0.654 41.404 42.059 -0.002 0.000 0.896 10 L HN 0.070 nan 8.230 nan 0.000 0.433 11 V N -0.150 119.763 119.914 -0.001 0.000 2.287 11 V HA -0.294 3.826 4.120 0.000 0.000 0.248 11 V C 2.630 178.723 176.094 -0.001 0.000 1.053 11 V CA 1.878 64.177 62.300 -0.001 0.000 1.027 11 V CB -0.738 31.084 31.823 -0.001 0.000 0.646 11 V HN 0.434 nan 8.190 nan 0.000 0.447 12 R N -0.127 120.373 120.500 -0.001 0.000 2.062 12 R HA -0.084 4.256 4.340 0.000 0.000 0.229 12 R C 2.326 178.625 176.300 -0.001 0.000 1.128 12 R CA 1.345 57.445 56.100 -0.001 0.000 0.960 12 R CB -0.193 30.106 30.300 -0.001 0.000 0.855 12 R HN 0.398 nan 8.270 nan 0.000 0.432 13 K N -0.921 119.478 120.400 -0.001 0.000 2.157 13 K HA 0.188 4.508 4.320 0.000 0.000 0.207 13 K C 0.442 177.042 176.600 -0.001 0.000 1.030 13 K CA 0.865 57.151 56.287 -0.001 0.000 0.965 13 K CB 0.429 32.928 32.500 -0.001 0.000 0.877 13 K HN 0.318 nan 8.250 nan 0.000 0.460 14 G N 0.457 109.256 108.800 -0.001 0.000 2.661 14 G HA2 -0.135 3.825 3.960 0.000 0.000 0.685 14 G HA3 -0.135 3.825 3.960 0.000 0.000 0.685 14 G C -1.390 173.509 174.900 -0.002 0.000 1.298 14 G CA -0.926 44.173 45.100 -0.002 0.000 0.855 14 G HN 0.031 nan 8.290 nan 0.000 0.560 15 R N 0.534 121.032 120.500 -0.002 0.000 2.390 15 R HA 0.360 4.700 4.340 0.000 0.000 0.291 15 R C 0.554 176.853 176.300 -0.002 0.000 1.070 15 R CA -0.534 55.565 56.100 -0.002 0.000 1.014 15 R CB 1.023 31.321 30.300 -0.003 0.000 1.007 15 R HN 0.720 nan 8.270 nan 0.000 0.466 16 E N 2.677 122.876 120.200 -0.002 0.000 2.223 16 E HA 0.005 4.355 4.350 0.000 0.000 0.282 16 E C -0.266 176.333 176.600 -0.003 0.000 1.046 16 E CA -0.383 56.016 56.400 -0.002 0.000 0.857 16 E CB 0.749 30.448 29.700 -0.002 0.000 1.055 16 E HN 0.056 nan 8.360 nan 0.000 0.409 17 K N 3.372 123.770 120.400 -0.003 0.000 2.436 17 K HA -0.019 4.301 4.320 0.000 0.000 0.275 17 K C 1.185 177.783 176.600 -0.004 0.000 0.999 17 K CA 0.096 56.380 56.287 -0.004 0.000 0.980 17 K CB 1.019 33.517 32.500 -0.004 0.000 0.919 17 K HN 0.482 nan 8.250 nan 0.000 0.484 18 V N 2.400 122.311 119.914 -0.005 0.000 2.266 18 V HA -0.157 3.963 4.120 0.000 0.000 0.234 18 V C 0.676 176.767 176.094 -0.005 0.000 1.008 18 V CA 1.401 63.698 62.300 -0.006 0.000 0.999 18 V CB -0.904 30.915 31.823 -0.007 0.000 0.650 18 V HN 1.125 nan 8.190 nan 0.000 0.477 19 R N 0.410 120.906 120.500 -0.006 0.000 1.063 19 R HA -0.068 4.272 4.340 0.000 0.000 0.428 19 R C -0.859 175.437 176.300 -0.007 0.000 1.336 19 R CA 0.534 56.630 56.100 -0.006 0.000 0.920 19 R CB -0.528 29.769 30.300 -0.004 0.000 2.969 19 R HN 1.027 nan 8.270 nan 0.000 0.513 20 K N 4.546 124.941 120.400 -0.009 0.000 2.259 20 K HA 0.477 4.797 4.320 0.000 0.000 0.249 20 K C -0.846 175.749 176.600 -0.009 0.000 0.942 20 K CA -0.865 55.416 56.287 -0.011 0.000 0.816 20 K CB 1.647 34.138 32.500 -0.016 0.000 1.155 20 K HN 0.471 nan 8.250 nan 0.000 0.428 21 K N 0.712 121.107 120.400 -0.008 0.000 2.218 21 K HA 0.131 4.451 4.320 0.000 0.000 0.276 21 K C -0.036 176.557 176.600 -0.011 0.000 1.022 21 K CA -0.488 55.796 56.287 -0.004 0.000 0.946 21 K CB 1.110 33.610 32.500 -0.000 0.000 1.000 21 K HN 0.605 nan 8.250 nan 0.000 0.468 22 S N 1.993 117.688 115.700 -0.007 0.000 2.414 22 S HA 0.007 4.477 4.470 0.000 0.000 0.290 22 S C 0.973 175.558 174.600 -0.025 0.000 1.160 22 S CA -0.237 57.952 58.200 -0.019 0.000 1.069 22 S CB 0.104 63.297 63.200 -0.012 0.000 1.012 22 S HN 0.582 nan 8.310 nan 0.000 0.510 23 K N 3.473 123.844 120.400 -0.047 0.000 2.520 23 K HA -0.008 4.312 4.320 0.000 0.000 0.197 23 K C -0.412 176.127 176.600 -0.102 0.000 1.044 23 K CA 0.710 56.957 56.287 -0.067 0.000 0.938 23 K CB 0.084 32.534 32.500 -0.084 0.000 0.767 23 K HN 0.495 nan 8.250 nan 0.000 0.481 24 V N 1.719 121.578 119.914 -0.091 0.000 2.719 24 V HA 0.124 4.244 4.120 0.000 0.000 0.289 24 V C -2.595 173.502 176.094 0.005 0.000 1.167 24 V CA -1.132 61.097 62.300 -0.119 0.000 0.929 24 V CB 2.012 33.645 31.823 -0.318 0.000 1.050 24 V HN 0.094 nan 8.190 nan 0.000 0.448 25 P HA 0.277 nan 4.420 nan 0.000 0.214 25 P C 0.360 177.616 177.300 -0.074 0.000 1.826 25 P CA -0.152 62.965 63.100 0.027 0.000 0.977 25 P CB 0.830 32.593 31.700 0.105 0.000 1.930 26 A N 2.715 125.567 122.820 0.053 0.000 2.324 26 A HA 0.161 4.481 4.320 0.000 0.000 0.240 26 A C 0.895 178.418 177.584 -0.102 0.000 1.347 26 A CA -0.114 51.952 52.037 0.048 0.000 1.036 26 A CB -0.760 18.332 19.000 0.154 0.000 0.917 26 A HN 0.339 nan 8.150 nan 0.000 0.519 27 L N -1.821 119.265 121.223 -0.228 0.000 0.728 27 L HA -0.283 4.057 4.340 0.000 0.000 0.357 27 L C 1.100 177.912 176.870 -0.096 0.000 1.089 27 L CA 1.797 56.512 54.840 -0.208 0.000 1.221 27 L CB -0.632 41.281 42.059 -0.244 0.000 0.123 27 L HN 0.808 nan 8.230 nan 0.000 0.126 28 K N -0.209 120.150 120.400 -0.068 0.000 2.878 28 K HA -0.273 4.047 4.320 0.000 0.000 0.240 28 K C 0.997 177.576 176.600 -0.035 0.000 0.891 28 K CA 1.047 57.312 56.287 -0.036 0.000 0.659 28 K CB -1.879 30.609 32.500 -0.021 0.000 1.280 28 K HN 1.102 nan 8.250 nan 0.000 0.486 29 G N 0.331 109.104 108.800 -0.045 0.000 2.451 29 G HA2 -0.238 3.722 3.960 0.000 0.000 0.296 29 G HA3 -0.238 3.722 3.960 0.000 0.000 0.296 29 G C 0.228 175.097 174.900 -0.051 0.000 0.922 29 G CA 0.446 45.517 45.100 -0.049 0.000 1.074 29 G HN 0.745 nan 8.290 nan 0.000 0.509 30 A N 0.154 122.948 122.820 -0.044 0.000 2.363 30 A HA 0.735 5.055 4.320 0.000 0.000 0.270 30 A C -0.057 177.472 177.584 -0.090 0.000 1.121 30 A CA -0.858 51.160 52.037 -0.032 0.000 0.800 30 A CB 0.789 19.796 19.000 0.010 0.000 1.052 30 A HN 0.169 nan 8.150 nan 0.000 0.493 31 P HA -0.078 nan 4.420 nan 0.000 0.217 31 P C -0.380 176.470 177.300 -0.750 0.000 1.148 31 P CA 1.525 64.361 63.100 -0.440 0.000 0.834 31 P CB -0.018 31.487 31.700 -0.325 0.000 0.783 32 F N -3.898 116.054 119.950 0.004 0.000 2.745 32 F HA 0.623 5.150 4.527 -0.000 0.000 0.316 32 F C -0.004 175.806 175.800 0.016 0.000 1.155 32 F CA -1.125 56.881 58.000 0.010 0.000 0.937 32 F CB 1.184 40.177 39.000 -0.012 0.000 1.361 32 F HN -0.568 nan 8.300 nan 0.000 0.472 33 R N 1.122 121.771 120.500 0.249 0.000 2.548 33 R HA 0.428 4.768 4.340 0.000 0.000 0.280 33 R C -1.450 174.923 176.300 0.121 0.000 1.061 33 R CA -0.763 55.419 56.100 0.138 0.000 0.915 33 R CB 1.816 32.161 30.300 0.075 0.000 1.210 33 R HN 0.724 nan 8.270 nan 0.000 0.442 34 R N 1.814 122.392 120.500 0.131 0.000 2.441 34 R HA 0.694 5.034 4.340 0.000 0.000 0.284 34 R C -0.687 175.685 176.300 0.119 0.000 1.070 34 R CA 0.069 56.279 56.100 0.184 0.000 1.047 34 R CB 0.965 31.419 30.300 0.256 0.000 1.016 34 R HN 0.807 nan 8.270 nan 0.000 0.477 35 G N 1.565 110.439 108.800 0.123 0.000 2.698 35 G HA2 0.424 4.384 3.960 0.000 0.000 0.293 35 G HA3 0.424 4.384 3.960 0.000 0.000 0.293 35 G C -1.601 173.339 174.900 0.066 0.000 1.437 35 G CA -0.612 44.529 45.100 0.067 0.000 0.852 35 G HN 0.472 nan 8.290 nan 0.000 0.499 36 V N -0.096 119.838 119.914 0.033 0.000 2.716 36 V HA 0.411 4.531 4.120 0.000 0.000 0.304 36 V C 0.781 176.874 176.094 -0.000 0.000 1.053 36 V CA -0.661 61.652 62.300 0.021 0.000 0.984 36 V CB 1.375 33.200 31.823 0.003 0.000 1.021 36 V HN 0.993 nan 8.190 nan 0.000 0.467 37 C N 1.573 120.869 119.300 -0.006 0.000 2.749 37 C HA 0.482 4.942 4.460 0.000 0.000 0.296 37 C C 1.800 176.746 174.990 -0.074 0.000 2.037 37 C CA 0.906 59.911 59.018 -0.022 0.000 1.942 37 C CB 1.125 28.866 27.740 0.002 0.000 1.929 37 C HN 1.140 nan 8.230 nan 0.000 0.552 38 T N -2.581 111.929 114.554 -0.075 0.000 3.492 38 T HA 0.076 4.426 4.350 0.000 0.000 0.274 38 T C -0.994 173.671 174.700 -0.058 0.000 0.885 38 T CA 0.507 62.545 62.100 -0.102 0.000 0.776 38 T CB -0.452 68.370 68.868 -0.076 0.000 1.197 38 T HN 0.560 nan 8.240 nan 0.000 0.832 39 V N 1.830 121.730 119.914 -0.025 0.000 2.852 39 V HA 0.662 4.782 4.120 0.000 0.000 0.300 39 V C -0.897 175.208 176.094 0.019 0.000 1.205 39 V CA -0.809 61.490 62.300 -0.002 0.000 0.940 39 V CB 2.085 33.907 31.823 -0.002 0.000 1.047 39 V HN 0.123 nan 8.190 nan 0.000 0.429 40 V N 4.490 124.425 119.914 0.036 0.000 2.467 40 V HA 0.417 4.537 4.120 0.000 0.000 0.260 40 V C 0.361 176.497 176.094 0.070 0.000 0.963 40 V CA -0.317 62.022 62.300 0.064 0.000 0.856 40 V CB 0.904 32.789 31.823 0.103 0.000 1.087 40 V HN 0.882 nan 8.190 nan 0.000 0.467 41 R N 0.921 121.451 120.500 0.049 0.000 2.523 41 R HA 0.639 4.979 4.340 0.000 0.000 0.216 41 R C -0.276 176.054 176.300 0.049 0.000 1.279 41 R CA -0.183 55.945 56.100 0.047 0.000 1.015 41 R CB 1.506 31.826 30.300 0.033 0.000 1.756 41 R HN 0.453 nan 8.270 nan 0.000 0.528 42 T N 1.111 115.691 114.554 0.044 0.000 3.143 42 T HA 0.369 4.719 4.350 0.000 0.000 0.312 42 T C -0.959 173.764 174.700 0.038 0.000 0.986 42 T CA -0.676 61.451 62.100 0.045 0.000 1.024 42 T CB 0.589 69.487 68.868 0.050 0.000 1.030 42 T HN 0.399 nan 8.240 nan 0.000 0.448 43 V N 3.031 122.968 119.914 0.039 0.000 2.966 43 V HA 0.943 5.063 4.120 0.000 0.000 0.317 43 V C 0.282 176.388 176.094 0.020 0.000 1.070 43 V CA -0.680 61.635 62.300 0.025 0.000 1.008 43 V CB 1.486 33.320 31.823 0.018 0.000 1.070 43 V HN 0.966 nan 8.190 nan 0.000 0.457 44 T N 0.915 115.475 114.554 0.011 0.000 2.744 44 T HA 0.620 4.970 4.350 0.000 0.000 0.291 44 T C -2.207 172.491 174.700 -0.004 0.000 0.957 44 T CA -1.513 60.591 62.100 0.007 0.000 1.002 44 T CB 0.623 69.495 68.868 0.007 0.000 0.919 44 T HN 0.788 nan 8.240 nan 0.000 0.468 45 P HA 0.002 nan 4.420 nan 0.000 0.275 45 P C 0.784 178.073 177.300 -0.019 0.000 1.239 45 P CA -0.352 62.735 63.100 -0.022 0.000 0.820 45 P CB 0.618 32.309 31.700 -0.016 0.000 0.909 46 K N 0.585 120.971 120.400 -0.024 0.000 2.696 46 K HA -0.022 4.298 4.320 0.000 0.000 0.169 46 K C 1.591 178.184 176.600 -0.012 0.000 1.126 46 K CA 0.446 56.722 56.287 -0.018 0.000 1.251 46 K CB -0.247 32.240 32.500 -0.022 0.000 1.753 46 K HN 0.216 nan 8.250 nan 0.000 0.480 47 K N 0.138 120.531 120.400 -0.011 0.000 2.139 47 K HA 0.059 4.379 4.320 0.000 0.000 0.217 47 K C -1.083 175.513 176.600 -0.006 0.000 1.025 47 K CA 0.473 56.755 56.287 -0.007 0.000 0.947 47 K CB -0.946 31.550 32.500 -0.007 0.000 0.897 47 K HN 0.278 nan 8.250 nan 0.000 0.457 48 P HA -0.057 nan 4.420 nan 0.000 0.236 48 P C -0.761 176.537 177.300 -0.003 0.000 1.172 48 P CA 0.814 63.912 63.100 -0.004 0.000 0.759 48 P CB -0.178 31.520 31.700 -0.004 0.000 0.843 49 N N -0.427 118.270 118.700 -0.005 0.000 2.417 49 N HA 0.371 5.111 4.740 0.000 0.000 0.300 49 N C -0.866 174.643 175.510 -0.001 0.000 1.102 49 N CA -0.509 52.539 53.050 -0.003 0.000 0.886 49 N CB 1.308 39.790 38.487 -0.009 0.000 1.203 49 N HN -0.167 nan 8.380 nan 0.000 0.496 50 S N 0.617 116.319 115.700 0.003 0.000 2.571 50 S HA 0.844 5.314 4.470 0.000 0.000 0.284 50 S C -1.224 173.383 174.600 0.011 0.000 1.128 50 S CA -0.207 57.997 58.200 0.006 0.000 0.970 50 S CB 1.089 64.293 63.200 0.007 0.000 1.039 50 S HN 0.817 nan 8.310 nan 0.000 0.485 51 A N 3.607 126.435 122.820 0.014 0.000 2.696 51 A HA 0.564 4.884 4.320 0.000 0.000 0.296 51 A C -2.309 175.291 177.584 0.026 0.000 1.043 51 A CA -0.677 51.374 52.037 0.022 0.000 0.574 51 A CB 0.156 19.173 19.000 0.028 0.000 1.509 51 A HN 0.817 nan 8.150 nan 0.000 0.670 52 L N 0.766 122.011 121.223 0.037 0.000 2.490 52 L HA 0.424 4.764 4.340 0.000 0.000 0.256 52 L C -0.482 176.428 176.870 0.066 0.000 1.089 52 L CA -0.646 54.220 54.840 0.043 0.000 0.916 52 L CB 1.310 43.393 42.059 0.040 0.000 1.188 52 L HN 0.621 nan 8.230 nan 0.000 0.476 53 R N 1.428 121.974 120.500 0.076 0.000 2.491 53 R HA 0.252 4.592 4.340 0.000 0.000 0.283 53 R C -0.346 176.052 176.300 0.163 0.000 1.072 53 R CA -0.266 55.930 56.100 0.160 0.000 1.048 53 R CB 0.387 30.738 30.300 0.084 0.000 0.983 53 R HN 0.124 nan 8.270 nan 0.000 0.450 54 K N 2.108 122.612 120.400 0.173 0.000 2.285 54 K HA 0.288 4.608 4.320 0.000 0.000 0.286 54 K C -0.478 176.125 176.600 0.005 0.000 1.072 54 K CA -0.364 55.910 56.287 -0.021 0.000 0.913 54 K CB 0.880 33.216 32.500 -0.273 0.000 1.067 54 K HN 0.455 nan 8.250 nan 0.000 0.479 55 V N -0.838 119.092 119.914 0.026 0.000 3.164 55 V HA 0.990 5.110 4.120 0.000 0.000 0.313 55 V C -0.790 175.308 176.094 0.007 0.000 1.188 55 V CA -1.359 60.970 62.300 0.048 0.000 1.058 55 V CB 1.924 33.796 31.823 0.081 0.000 1.110 55 V HN 0.617 nan 8.190 nan 0.000 0.453 56 A N 0.547 123.378 122.820 0.018 0.000 2.540 56 A HA 0.685 5.005 4.320 0.000 0.000 0.297 56 A C -0.778 176.814 177.584 0.013 0.000 1.056 56 A CA -0.768 51.280 52.037 0.018 0.000 0.700 56 A CB 1.535 20.544 19.000 0.015 0.000 1.280 56 A HN 0.834 nan 8.150 nan 0.000 0.398 57 K N 0.688 121.091 120.400 0.006 0.000 2.154 57 K HA 0.667 4.987 4.320 0.000 0.000 0.264 57 K C -0.900 175.691 176.600 -0.016 0.000 1.008 57 K CA -0.296 55.987 56.287 -0.007 0.000 0.937 57 K CB 1.498 33.992 32.500 -0.011 0.000 1.002 57 K HN 0.461 nan 8.250 nan 0.000 0.469 58 V N 2.259 122.156 119.914 -0.027 0.000 2.888 58 V HA 0.312 4.432 4.120 0.000 0.000 0.309 58 V C -0.965 175.113 176.094 -0.027 0.000 1.114 58 V CA -0.990 61.294 62.300 -0.027 0.000 0.940 58 V CB 1.996 33.800 31.823 -0.032 0.000 1.021 58 V HN 0.658 nan 8.190 nan 0.000 0.426 59 R N 4.211 124.701 120.500 -0.016 0.000 2.229 59 R HA 0.566 4.906 4.340 0.000 0.000 0.332 59 R C -1.183 175.123 176.300 0.010 0.000 0.989 59 R CA -0.302 55.796 56.100 -0.004 0.000 0.842 59 R CB 0.359 30.653 30.300 -0.010 0.000 1.119 59 R HN 0.534 nan 8.270 nan 0.000 0.456 60 L N 3.800 125.036 121.223 0.022 0.000 2.379 60 L HA 0.281 4.621 4.340 0.000 0.000 0.269 60 L C 1.713 178.607 176.870 0.039 0.000 1.084 60 L CA 0.056 54.910 54.840 0.024 0.000 0.802 60 L CB 1.304 43.367 42.059 0.007 0.000 1.175 60 L HN 0.973 nan 8.230 nan 0.000 0.448 61 T N -2.433 112.142 114.554 0.035 0.000 2.881 61 T HA -0.137 4.213 4.350 0.000 0.000 0.270 61 T C 1.474 176.196 174.700 0.036 0.000 1.068 61 T CA 1.207 63.328 62.100 0.035 0.000 1.131 61 T CB -0.258 68.632 68.868 0.036 0.000 0.871 61 T HN 0.636 nan 8.240 nan 0.000 0.479 62 S N 0.570 116.282 115.700 0.021 0.000 2.723 62 S HA 0.337 4.807 4.470 0.000 0.000 0.231 62 S C 1.987 176.660 174.600 0.120 0.000 0.967 62 S CA 0.445 58.645 58.200 0.000 0.000 0.958 62 S CB -1.268 61.849 63.200 -0.139 0.000 0.778 62 S HN 1.278 nan 8.310 nan 0.000 0.537 63 G N -0.267 108.615 108.800 0.137 0.000 2.328 63 G HA2 -0.327 3.633 3.960 0.000 0.000 0.256 63 G HA3 -0.327 3.633 3.960 0.000 0.000 0.256 63 G C 0.076 175.116 174.900 0.234 0.000 1.014 63 G CA 0.535 45.739 45.100 0.173 0.000 0.620 63 G HN 0.541 nan 8.290 nan 0.000 0.530 64 Y N 0.443 120.732 120.300 -0.018 0.000 2.240 64 Y HA 0.587 5.137 4.550 0.000 0.000 0.341 64 Y C 1.125 176.995 175.900 -0.050 0.000 1.326 64 Y CA -0.572 57.509 58.100 -0.032 0.000 1.569 64 Y CB 0.540 38.975 38.460 -0.042 0.000 1.426 64 Y HN 0.219 nan 8.280 nan 0.000 0.587 65 E N 1.081 121.328 120.200 0.077 0.000 2.874 65 E HA 0.435 4.785 4.350 0.000 0.000 0.320 65 E C -1.828 174.759 176.600 -0.022 0.000 1.141 65 E CA -0.246 56.158 56.400 0.006 0.000 0.774 65 E CB 0.338 30.028 29.700 -0.017 0.000 1.542 65 E HN 0.453 nan 8.360 nan 0.000 0.380 66 V N 0.040 119.911 119.914 -0.072 0.000 3.234 66 V HA 0.703 4.823 4.120 0.000 0.000 0.317 66 V C 0.445 176.487 176.094 -0.086 0.000 1.081 66 V CA -0.456 61.777 62.300 -0.112 0.000 1.037 66 V CB 1.317 32.929 31.823 -0.351 0.000 1.148 66 V HN 0.505 nan 8.190 nan 0.000 0.453 67 T N -0.729 113.809 114.554 -0.026 0.000 2.859 67 T HA 0.879 5.229 4.350 0.000 0.000 0.281 67 T C -0.259 174.477 174.700 0.059 0.000 1.005 67 T CA 0.026 62.135 62.100 0.016 0.000 1.025 67 T CB 1.361 70.252 68.868 0.038 0.000 0.977 67 T HN 1.702 nan 8.240 nan 0.000 0.458 68 A N 1.917 124.775 122.820 0.063 0.000 2.485 68 A HA 0.744 5.064 4.320 0.000 0.000 0.292 68 A C -1.728 175.923 177.584 0.111 0.000 1.147 68 A CA -1.005 51.101 52.037 0.116 0.000 0.750 68 A CB 1.260 20.317 19.000 0.094 0.000 1.331 68 A HN 0.898 nan 8.150 nan 0.000 0.419 69 Y N 0.997 121.233 120.300 -0.108 0.000 2.342 69 Y HA 0.608 5.158 4.550 -0.000 0.000 0.334 69 Y C -0.061 175.695 175.900 -0.240 0.000 1.067 69 Y CA -1.432 56.533 58.100 -0.225 0.000 1.128 69 Y CB 1.164 39.382 38.460 -0.403 0.000 1.200 69 Y HN 0.567 nan 8.280 nan 0.000 0.464 70 I N 6.589 126.760 120.570 -0.666 0.000 2.313 70 I HA 0.455 4.625 4.170 0.000 0.000 0.286 70 I C -2.662 172.915 176.117 -0.900 0.000 1.091 70 I CA -2.092 58.834 61.300 -0.623 0.000 1.216 70 I CB 0.374 38.054 38.000 -0.533 0.000 1.434 70 I HN 0.390 nan 8.210 nan 0.000 0.487 71 P HA 0.055 nan 4.420 nan 0.000 0.273 71 P C 0.719 177.892 177.300 -0.211 0.000 1.248 71 P CA 0.705 63.507 63.100 -0.497 0.000 0.817 71 P CB 0.252 31.756 31.700 -0.326 0.000 0.995 72 G N -0.501 108.364 108.800 0.108 0.000 3.016 72 G HA2 -0.236 3.724 3.960 0.000 0.000 0.518 72 G HA3 -0.236 3.724 3.960 0.000 0.000 0.518 72 G C -0.831 174.123 174.900 0.089 0.000 1.586 72 G CA -0.558 44.707 45.100 0.275 0.000 1.051 72 G HN 0.569 nan 8.290 nan 0.000 0.572 73 E N 0.832 121.084 120.200 0.086 0.000 2.180 73 E HA 0.483 4.833 4.350 0.000 0.000 0.283 73 E C 0.779 177.417 176.600 0.064 0.000 1.061 73 E CA 0.535 56.967 56.400 0.054 0.000 0.861 73 E CB 0.649 30.368 29.700 0.032 0.000 1.056 73 E HN 1.967 nan 8.360 nan 0.000 0.407 74 G N 3.288 112.138 108.800 0.084 0.000 2.862 74 G HA2 -0.131 3.829 3.960 0.000 0.000 0.686 74 G HA3 -0.131 3.829 3.960 0.000 0.000 0.686 74 G C -0.767 174.242 174.900 0.182 0.000 1.134 74 G CA -0.373 44.800 45.100 0.122 0.000 0.791 74 G HN 0.775 nan 8.290 nan 0.000 0.592 75 H N 0.090 119.151 119.070 -0.014 0.000 2.981 75 H HA 0.696 5.252 4.556 -0.000 0.000 0.327 75 H C -0.923 174.399 175.328 -0.010 0.000 1.342 75 H CA -0.722 55.316 56.048 -0.018 0.000 1.123 75 H CB 1.276 31.012 29.762 -0.043 0.000 1.851 75 H HN 1.052 nan 8.280 nan 0.000 0.531 76 N N 1.915 120.491 118.700 -0.207 0.000 2.623 76 N HA 0.405 5.145 4.740 0.000 0.000 0.256 76 N C -1.369 174.059 175.510 -0.137 0.000 1.045 76 N CA -0.480 52.433 53.050 -0.228 0.000 0.863 76 N CB 1.467 39.902 38.487 -0.085 0.000 1.182 76 N HN 0.543 nan 8.380 nan 0.000 0.523 77 L N 0.644 121.751 121.223 -0.193 0.000 2.513 77 L HA 0.431 4.771 4.340 0.000 0.000 0.261 77 L C -0.592 176.281 176.870 0.005 0.000 0.945 77 L CA -0.509 54.331 54.840 -0.001 0.000 0.848 77 L CB 2.609 44.768 42.059 0.167 0.000 1.334 77 L HN 0.415 nan 8.230 nan 0.000 0.407 78 Q N 0.563 120.384 119.800 0.036 0.000 2.587 78 Q HA 0.301 4.641 4.340 0.000 0.000 0.293 78 Q C 0.173 176.214 176.000 0.068 0.000 1.083 78 Q CA -0.854 54.979 55.803 0.049 0.000 0.792 78 Q CB 2.674 31.443 28.738 0.051 0.000 1.484 78 Q HN 0.606 nan 8.270 nan 0.000 0.446 79 E N 0.215 120.460 120.200 0.074 0.000 2.119 79 E HA -0.255 4.095 4.350 0.000 0.000 0.221 79 E C -0.304 176.267 176.600 -0.050 0.000 1.062 79 E CA 1.693 58.104 56.400 0.018 0.000 0.894 79 E CB 0.005 29.739 29.700 0.055 0.000 0.785 79 E HN 0.387 nan 8.360 nan 0.000 0.472 80 H N -1.477 117.599 119.070 0.010 0.000 2.511 80 H HA 0.473 5.029 4.556 -0.000 0.000 0.346 80 H C -0.821 174.515 175.328 0.013 0.000 1.128 80 H CA 0.079 56.132 56.048 0.009 0.000 1.342 80 H CB 1.917 31.680 29.762 0.003 0.000 1.470 80 H HN -0.077 nan 8.280 nan 0.000 0.546 81 S N 0.946 116.717 115.700 0.118 0.000 2.670 81 S HA 0.067 4.537 4.470 0.000 0.000 0.328 81 S C -1.156 173.491 174.600 0.078 0.000 0.673 81 S CA -0.699 57.553 58.200 0.087 0.000 0.693 81 S CB -0.229 63.016 63.200 0.075 0.000 0.988 81 S HN 0.424 nan 8.310 nan 0.000 0.560 82 V N 4.703 124.666 119.914 0.081 0.000 2.740 82 V HA 0.606 4.726 4.120 0.000 0.000 0.303 82 V C 0.451 176.660 176.094 0.192 0.000 1.054 82 V CA 0.044 62.409 62.300 0.108 0.000 1.106 82 V CB 1.204 33.048 31.823 0.035 0.000 0.957 82 V HN 0.673 nan 8.190 nan 0.000 0.486 83 V N 4.122 124.171 119.914 0.224 0.000 3.216 83 V HA 0.481 4.601 4.120 0.000 0.000 0.302 83 V C -0.973 175.188 176.094 0.112 0.000 1.286 83 V CA -0.766 61.627 62.300 0.155 0.000 1.048 83 V CB 2.136 34.003 31.823 0.074 0.000 1.081 83 V HN 0.652 nan 8.190 nan 0.000 0.442 84 L N 2.201 123.380 121.223 -0.074 0.000 2.313 84 L HA 0.699 5.039 4.340 0.000 0.000 0.283 84 L C -0.781 176.081 176.870 -0.014 0.000 1.013 84 L CA -0.059 54.704 54.840 -0.127 0.000 0.816 84 L CB 1.225 43.027 42.059 -0.429 0.000 1.236 84 L HN 0.517 nan 8.230 nan 0.000 0.419 85 I N 4.394 125.009 120.570 0.076 0.000 2.532 85 I HA 0.363 4.533 4.170 0.000 0.000 0.292 85 I C 1.080 177.368 176.117 0.285 0.000 1.014 85 I CA 0.310 61.703 61.300 0.155 0.000 1.340 85 I CB 1.319 39.387 38.000 0.112 0.000 1.422 85 I HN 0.699 nan 8.210 nan 0.000 0.528 86 R N 3.091 123.776 120.500 0.308 0.000 2.453 86 R HA 0.297 4.637 4.340 0.000 0.000 0.233 86 R C 0.212 176.602 176.300 0.150 0.000 0.895 86 R CA 0.525 56.812 56.100 0.312 0.000 1.028 86 R CB 0.469 30.944 30.300 0.292 0.000 1.255 86 R HN 0.881 nan 8.270 nan 0.000 0.571 87 G N -0.061 108.877 108.800 0.229 0.000 3.276 87 G HA2 0.059 4.019 3.960 0.000 0.000 0.679 87 G HA3 0.059 4.019 3.960 0.000 0.000 0.679 87 G C -0.106 174.729 174.900 -0.110 0.000 0.911 87 G CA -0.075 45.013 45.100 -0.021 0.000 0.797 87 G HN 0.660 nan 8.290 nan 0.000 0.503 88 G N 2.674 111.391 108.800 -0.138 0.000 1.853 88 G HA2 0.630 4.590 3.960 0.000 0.000 0.225 88 G HA3 0.630 4.590 3.960 0.000 0.000 0.225 88 G C 0.080 174.972 174.900 -0.014 0.000 1.960 88 G CA 0.273 45.283 45.100 -0.149 0.000 0.909 88 G HN 1.646 nan 8.290 nan 0.000 0.599 89 R N -0.283 120.181 120.500 -0.059 0.000 3.026 89 R HA 0.365 4.705 4.340 0.000 0.000 0.284 89 R C -0.643 175.699 176.300 0.069 0.000 1.013 89 R CA -0.127 55.973 56.100 -0.001 0.000 1.188 89 R CB 0.381 30.655 30.300 -0.043 0.000 1.151 89 R HN 0.418 nan 8.270 nan 0.000 0.514 90 V N 1.251 121.175 119.914 0.016 0.000 2.454 90 V HA 0.080 4.200 4.120 0.000 0.000 0.267 90 V C -0.254 175.802 176.094 -0.064 0.000 0.993 90 V CA -0.869 61.408 62.300 -0.037 0.000 0.836 90 V CB 1.034 32.735 31.823 -0.204 0.000 1.055 90 V HN 0.744 nan 8.190 nan 0.000 0.452 91 K N 2.505 122.880 120.400 -0.041 0.000 3.053 91 K HA -0.113 4.207 4.320 0.000 0.000 0.234 91 K C 0.419 176.990 176.600 -0.049 0.000 0.848 91 K CA 1.366 57.630 56.287 -0.038 0.000 1.081 91 K CB -0.833 31.651 32.500 -0.028 0.000 1.020 91 K HN 0.810 nan 8.250 nan 0.000 0.293 92 D N -0.946 119.415 120.400 -0.066 0.000 1.698 92 D HA 0.053 4.693 4.640 0.000 0.000 0.570 92 D C -0.877 175.380 176.300 -0.073 0.000 0.983 92 D CA -0.216 53.741 54.000 -0.071 0.000 1.141 92 D CB 0.077 40.818 40.800 -0.099 0.000 1.773 92 D HN 0.205 nan 8.370 nan 0.000 0.504 93 L N 2.752 123.916 121.223 -0.097 0.000 2.270 93 L HA 0.512 4.852 4.340 0.000 0.000 0.286 93 L C -2.295 174.551 176.870 -0.040 0.000 1.059 93 L CA -1.663 53.131 54.840 -0.077 0.000 0.839 93 L CB 0.943 42.933 42.059 -0.116 0.000 1.221 93 L HN -0.070 nan 8.230 nan 0.000 0.431 94 P HA 0.096 nan 4.420 nan 0.000 0.263 94 P C 0.903 178.206 177.300 0.006 0.000 1.195 94 P CA 0.554 63.650 63.100 -0.007 0.000 0.762 94 P CB 0.978 32.675 31.700 -0.006 0.000 0.799 95 G N 1.604 110.416 108.800 0.020 0.000 2.195 95 G HA2 -0.182 3.778 3.960 0.000 0.000 0.224 95 G HA3 -0.182 3.778 3.960 0.000 0.000 0.224 95 G C -0.100 174.842 174.900 0.070 0.000 0.990 95 G CA -0.289 44.836 45.100 0.041 0.000 0.639 95 G HN 0.501 nan 8.290 nan 0.000 0.514 96 V N 1.756 121.703 119.914 0.055 0.000 2.333 96 V HA 0.541 4.661 4.120 0.000 0.000 0.274 96 V C 1.006 177.168 176.094 0.114 0.000 1.028 96 V CA -0.414 61.941 62.300 0.092 0.000 0.851 96 V CB 1.182 33.022 31.823 0.028 0.000 1.000 96 V HN 0.344 nan 8.190 nan 0.000 0.456 97 R N 3.099 123.739 120.500 0.233 0.000 2.565 97 R HA 0.330 4.670 4.340 0.000 0.000 0.347 97 R C -1.108 175.120 176.300 -0.121 0.000 1.010 97 R CA -0.015 56.119 56.100 0.057 0.000 1.126 97 R CB 0.735 31.021 30.300 -0.023 0.000 1.331 97 R HN 0.640 nan 8.270 nan 0.000 0.552 98 Y N -1.340 119.029 120.300 0.116 0.000 2.571 98 Y HA 0.388 4.938 4.550 0.000 0.000 0.341 98 Y C -0.156 175.886 175.900 0.236 0.000 1.076 98 Y CA -1.386 56.807 58.100 0.154 0.000 1.029 98 Y CB 0.977 39.498 38.460 0.102 0.000 1.308 98 Y HN -0.089 nan 8.280 nan 0.000 0.461 99 H N 0.834 120.032 119.070 0.213 0.000 2.567 99 H HA 0.618 5.174 4.556 0.000 0.000 0.345 99 H C -0.689 174.704 175.328 0.110 0.000 1.169 99 H CA -0.743 55.398 56.048 0.154 0.000 1.227 99 H CB 1.414 31.235 29.762 0.099 0.000 1.607 99 H HN 0.540 nan 8.280 nan 0.000 0.534 100 I N 2.130 122.767 120.570 0.112 0.000 2.385 100 I HA 0.136 4.306 4.170 0.000 0.000 0.294 100 I C -0.275 175.850 176.117 0.013 0.000 0.988 100 I CA -0.848 60.477 61.300 0.041 0.000 1.265 100 I CB 1.398 39.380 38.000 -0.029 0.000 1.388 100 I HN 0.166 nan 8.210 nan 0.000 0.480 101 V N 7.064 126.968 119.914 -0.016 0.000 2.555 101 V HA 0.210 4.330 4.120 0.000 0.000 0.286 101 V C 0.410 176.447 176.094 -0.095 0.000 1.044 101 V CA -0.565 61.692 62.300 -0.072 0.000 1.026 101 V CB 0.679 32.398 31.823 -0.174 0.000 0.981 101 V HN 0.566 nan 8.190 nan 0.000 0.480 102 R N 3.317 123.765 120.500 -0.087 0.000 2.297 102 R HA 0.526 4.866 4.340 0.000 0.000 0.308 102 R C 1.011 177.281 176.300 -0.051 0.000 1.029 102 R CA 0.250 56.317 56.100 -0.055 0.000 0.929 102 R CB 0.812 31.093 30.300 -0.032 0.000 1.046 102 R HN 1.125 nan 8.270 nan 0.000 0.461 103 G N 0.780 109.558 108.800 -0.038 0.000 2.131 103 G HA2 -0.215 3.745 3.960 0.000 0.000 0.201 103 G HA3 -0.215 3.745 3.960 0.000 0.000 0.201 103 G C -0.501 174.356 174.900 -0.071 0.000 1.000 103 G CA -0.132 44.947 45.100 -0.034 0.000 0.680 103 G HN 0.403 nan 8.290 nan 0.000 0.514 104 V N 0.588 120.434 119.914 -0.113 0.000 2.623 104 V HA 0.721 4.841 4.120 0.000 0.000 0.304 104 V C 0.683 176.714 176.094 -0.105 0.000 1.054 104 V CA -0.541 61.631 62.300 -0.214 0.000 0.882 104 V CB 0.853 32.388 31.823 -0.480 0.000 1.002 104 V HN 0.658 nan 8.190 nan 0.000 0.424 105 Y N 1.438 121.720 120.300 -0.030 0.000 2.920 105 Y HA -0.318 4.232 4.550 0.000 0.000 0.465 105 Y C 1.125 177.020 175.900 -0.009 0.000 1.213 105 Y CA 0.179 58.269 58.100 -0.018 0.000 2.445 105 Y CB -0.627 37.823 38.460 -0.017 0.000 1.249 105 Y HN 0.651 nan 8.280 nan 0.000 0.635 106 D N 1.202 121.723 120.400 0.201 0.000 2.379 106 D HA 0.151 4.791 4.640 0.000 0.000 0.243 106 D C 0.286 176.633 176.300 0.079 0.000 1.088 106 D CA 1.181 55.242 54.000 0.102 0.000 0.925 106 D CB -0.419 40.429 40.800 0.080 0.000 0.888 106 D HN 0.504 nan 8.370 nan 0.000 0.529 107 A N 0.830 123.697 122.820 0.078 0.000 2.444 107 A HA 0.583 4.903 4.320 0.000 0.000 0.332 107 A C 0.684 178.287 177.584 0.031 0.000 1.430 107 A CA -0.599 51.465 52.037 0.046 0.000 0.975 107 A CB 0.369 19.380 19.000 0.018 0.000 1.147 107 A HN 0.141 nan 8.150 nan 0.000 0.524 108 A N 2.230 125.070 122.820 0.033 0.000 2.455 108 A HA 0.532 4.852 4.320 0.000 0.000 0.244 108 A C 1.082 178.684 177.584 0.030 0.000 1.099 108 A CA 0.490 52.544 52.037 0.028 0.000 0.786 108 A CB -0.204 18.810 19.000 0.023 0.000 1.051 108 A HN 1.434 nan 8.150 nan 0.000 0.508 109 G N -1.679 107.139 108.800 0.031 0.000 2.525 109 G HA2 0.472 4.432 3.960 0.000 0.000 0.287 109 G HA3 0.472 4.432 3.960 0.000 0.000 0.287 109 G C -0.510 174.428 174.900 0.063 0.000 1.350 109 G CA -0.347 44.780 45.100 0.045 0.000 1.039 109 G HN 0.885 nan 8.290 nan 0.000 0.513 110 V N 0.826 120.795 119.914 0.092 0.000 2.385 110 V HA 0.223 4.343 4.120 0.000 0.000 0.269 110 V C 0.633 176.755 176.094 0.046 0.000 1.043 110 V CA -0.694 61.661 62.300 0.093 0.000 0.906 110 V CB 0.975 32.892 31.823 0.157 0.000 0.995 110 V HN 0.700 nan 8.190 nan 0.000 0.467 111 K N 4.614 125.034 120.400 0.033 0.000 2.412 111 K HA 0.063 4.383 4.320 0.000 0.000 0.284 111 K C 0.167 176.769 176.600 0.002 0.000 1.046 111 K CA 0.295 56.592 56.287 0.016 0.000 0.999 111 K CB 0.084 32.592 32.500 0.013 0.000 0.941 111 K HN 0.798 nan 8.250 nan 0.000 0.474 112 D N 0.533 120.931 120.400 -0.004 0.000 2.748 112 D HA -0.160 4.480 4.640 0.000 0.000 0.189 112 D C -0.409 175.874 176.300 -0.029 0.000 0.982 112 D CA 0.826 54.817 54.000 -0.014 0.000 1.017 112 D CB -0.724 40.068 40.800 -0.013 0.000 1.076 112 D HN 0.573 nan 8.370 nan 0.000 0.446 113 R N 1.809 122.286 120.500 -0.039 0.000 2.502 113 R HA 0.105 4.445 4.340 0.000 0.000 0.292 113 R C 0.790 177.056 176.300 -0.058 0.000 0.998 113 R CA 0.857 56.909 56.100 -0.080 0.000 1.056 113 R CB 0.166 30.398 30.300 -0.113 0.000 0.939 113 R HN 0.218 nan 8.270 nan 0.000 0.411 114 K N 3.111 123.472 120.400 -0.065 0.000 2.483 114 K HA 0.169 4.489 4.320 0.000 0.000 0.206 114 K C 0.264 176.838 176.600 -0.043 0.000 1.086 114 K CA -0.376 55.886 56.287 -0.042 0.000 1.052 114 K CB 0.762 33.243 32.500 -0.031 0.000 0.904 114 K HN 0.370 nan 8.250 nan 0.000 0.557 115 K N 0.799 121.158 120.400 -0.068 0.000 4.564 115 K HA 0.253 4.573 4.320 0.000 0.000 0.234 115 K C 0.292 176.868 176.600 -0.041 0.000 1.062 115 K CA -0.167 56.087 56.287 -0.055 0.000 1.948 115 K CB -0.281 32.176 32.500 -0.070 0.000 2.935 115 K HN -0.259 nan 8.250 nan 0.000 0.681 116 S N 3.281 118.955 115.700 -0.045 0.000 3.232 116 S HA 0.061 4.531 4.470 0.000 0.000 0.298 116 S C 1.047 175.681 174.600 0.056 0.000 1.159 116 S CA 0.136 58.350 58.200 0.024 0.000 1.240 116 S CB -0.384 62.863 63.200 0.078 0.000 1.584 116 S HN 0.232 nan 8.310 nan 0.000 0.558 117 R N 1.166 121.696 120.500 0.050 0.000 2.210 117 R HA 0.027 4.367 4.340 0.000 0.000 0.203 117 R C 2.496 178.864 176.300 0.113 0.000 1.010 117 R CA 0.690 56.835 56.100 0.075 0.000 1.008 117 R CB -0.346 29.975 30.300 0.034 0.000 0.923 117 R HN 0.567 nan 8.270 nan 0.000 0.469 118 S N 1.347 117.102 115.700 0.092 0.000 2.374 118 S HA -0.144 4.326 4.470 0.000 0.000 0.227 118 S C 0.700 175.357 174.600 0.095 0.000 1.037 118 S CA 1.256 59.500 58.200 0.074 0.000 1.024 118 S CB 0.057 63.293 63.200 0.060 0.000 0.861 118 S HN 0.192 nan 8.310 nan 0.000 0.456 119 K N -0.713 119.785 120.400 0.163 0.000 2.098 119 K HA 0.340 4.660 4.320 0.000 0.000 0.257 119 K C -0.090 176.693 176.600 0.305 0.000 0.999 119 K CA -0.177 56.199 56.287 0.148 0.000 0.924 119 K CB 0.264 32.879 32.500 0.191 0.000 1.028 119 K HN 0.322 nan 8.250 nan 0.000 0.466 120 Y N -0.712 119.600 120.300 0.019 0.000 4.897 120 Y HA -0.254 4.296 4.550 0.000 0.000 0.263 120 Y C 0.777 176.676 175.900 -0.002 0.000 0.945 120 Y CA 1.049 59.155 58.100 0.009 0.000 1.858 120 Y CB -2.167 36.299 38.460 0.010 0.000 1.296 120 Y HN 1.033 nan 8.280 nan 0.000 0.490 121 G N 1.379 110.247 108.800 0.113 0.000 2.269 121 G HA2 0.009 3.969 3.960 0.000 0.000 0.237 121 G HA3 0.009 3.969 3.960 0.000 0.000 0.237 121 G C -0.235 174.703 174.900 0.063 0.000 0.761 121 G CA 0.846 45.980 45.100 0.057 0.000 1.141 121 G HN 0.655 nan 8.290 nan 0.000 0.319 122 T N 3.430 118.019 114.554 0.058 0.000 3.032 122 T HA 0.421 4.771 4.350 0.000 0.000 0.312 122 T C 0.038 174.754 174.700 0.026 0.000 1.078 122 T CA -1.038 61.087 62.100 0.041 0.000 1.028 122 T CB 1.568 70.461 68.868 0.042 0.000 1.091 122 T HN 0.485 nan 8.240 nan 0.000 0.457 123 K N 2.001 122.411 120.400 0.018 0.000 2.326 123 K HA 0.167 4.487 4.320 0.000 0.000 0.275 123 K C 0.368 176.973 176.600 0.010 0.000 1.018 123 K CA -0.512 55.783 56.287 0.013 0.000 0.962 123 K CB 0.842 33.348 32.500 0.010 0.000 0.953 123 K HN 0.524 nan 8.250 nan 0.000 0.475 124 K N 4.809 125.215 120.400 0.008 0.000 2.315 124 K HA 0.014 4.334 4.320 0.000 0.000 0.281 124 K C -1.816 174.786 176.600 0.004 0.000 1.086 124 K CA -0.902 55.389 56.287 0.006 0.000 1.042 124 K CB 0.016 32.519 32.500 0.006 0.000 0.949 124 K HN 0.309 nan 8.250 nan 0.000 0.450 125 P HA -0.016 nan 4.420 nan 0.000 0.268 125 P C -1.031 176.269 177.300 0.000 0.000 1.205 125 P CA -0.246 62.855 63.100 0.001 0.000 0.771 125 P CB 0.854 32.553 31.700 -0.001 0.000 0.858 126 K N 2.311 122.711 120.400 0.001 0.000 2.297 126 K HA 0.067 4.387 4.320 0.000 0.000 0.286 126 K C 0.969 177.568 176.600 -0.000 0.000 1.053 126 K CA 0.233 56.520 56.287 0.001 0.000 0.940 126 K CB 0.137 32.638 32.500 0.001 0.000 1.019 126 K HN 0.335 nan 8.250 nan 0.000 0.475 127 E N 3.364 123.564 120.200 -0.001 0.000 2.478 127 E HA -0.023 4.327 4.350 0.000 0.000 0.198 127 E C -0.175 176.424 176.600 -0.001 0.000 1.046 127 E CA 0.609 57.008 56.400 -0.001 0.000 0.870 127 E CB -0.084 29.615 29.700 -0.001 0.000 0.818 127 E HN 0.756 nan 8.360 nan 0.000 0.527 128 A N 0.267 123.087 122.820 -0.000 0.000 2.546 128 A HA -0.000 4.320 4.320 0.000 0.000 0.295 128 A C 0.144 177.728 177.584 -0.000 0.000 1.455 128 A CA 0.597 52.634 52.037 -0.000 0.000 0.730 128 A CB -1.797 17.203 19.000 -0.000 0.000 1.111 128 A HN 0.474 nan 8.150 nan 0.000 0.411 129 A N 0.000 122.820 122.820 -0.000 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 nan 52.037 nan 0.000 0.836 129 A CB 0.000 19.000 19.000 0.000 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486