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 3kno_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AKEEAQKA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 N N 1.693 120.394 118.700 0.001 0.000 2.027 2 N HA -0.136 4.604 4.740 -0.000 0.000 0.200 2 N C -0.016 175.495 175.510 0.002 0.000 1.042 2 N CA 1.441 54.492 53.050 0.001 0.000 0.871 2 N CB -0.342 38.145 38.487 0.000 0.000 1.063 2 N HN 0.358 nan 8.380 nan 0.000 0.438 3 R N 0.946 121.448 120.500 0.002 0.000 2.471 3 R HA 0.282 4.622 4.340 -0.000 0.000 0.292 3 R C 1.056 177.359 176.300 0.005 0.000 1.192 3 R CA -0.384 55.718 56.100 0.003 0.000 1.257 3 R CB -0.005 30.297 30.300 0.003 0.000 1.130 3 R HN 0.242 nan 8.270 nan 0.000 0.558 4 G N 1.130 109.933 108.800 0.005 0.000 2.537 4 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 4 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 4 G C 1.076 175.981 174.900 0.009 0.000 1.111 4 G CA 1.131 46.235 45.100 0.007 0.000 0.748 4 G HN 0.556 nan 8.290 nan 0.000 0.564 5 A N 0.063 122.888 122.820 0.009 0.000 1.881 5 A HA 0.353 4.673 4.320 -0.000 0.000 0.210 5 A C 2.212 179.803 177.584 0.011 0.000 1.239 5 A CA 0.583 52.627 52.037 0.012 0.000 0.629 5 A CB -0.383 18.624 19.000 0.012 0.000 0.906 5 A HN 0.268 nan 8.150 nan 0.000 0.460 6 L N 0.240 121.468 121.223 0.007 0.000 2.261 6 L HA -0.154 4.186 4.340 -0.000 0.000 0.216 6 L C 2.090 178.962 176.870 0.002 0.000 1.114 6 L CA 0.620 55.463 54.840 0.004 0.000 0.777 6 L CB -0.210 41.850 42.059 0.001 0.000 0.910 6 L HN 0.334 nan 8.230 nan 0.000 0.440 7 I N 0.006 120.579 120.570 0.004 0.000 2.179 7 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 7 I C 2.320 178.441 176.117 0.007 0.000 1.088 7 I CA 1.461 62.763 61.300 0.004 0.000 1.357 7 I CB -0.938 37.065 38.000 0.006 0.000 1.051 7 I HN 0.228 nan 8.210 nan 0.000 0.409 8 K N 0.341 120.749 120.400 0.014 0.000 2.360 8 K HA -0.117 4.203 4.320 -0.000 0.000 0.201 8 K C 1.977 178.588 176.600 0.018 0.000 1.046 8 K CA 0.785 57.085 56.287 0.022 0.000 0.940 8 K CB -0.040 32.479 32.500 0.031 0.000 0.748 8 K HN 0.318 nan 8.250 nan 0.000 0.465 9 L N -0.464 120.762 121.223 0.005 0.000 2.375 9 L HA -0.066 4.274 4.340 -0.000 0.000 0.215 9 L C 1.903 178.754 176.870 -0.033 0.000 1.108 9 L CA 0.098 54.929 54.840 -0.015 0.000 0.830 9 L CB 0.082 42.135 42.059 -0.010 0.000 0.959 9 L HN -0.030 nan 8.230 nan 0.000 0.457 10 V N 0.469 120.373 119.914 -0.018 0.000 2.237 10 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 10 V C 2.350 178.431 176.094 -0.021 0.000 1.046 10 V CA 2.020 64.306 62.300 -0.023 0.000 1.007 10 V CB -0.377 31.439 31.823 -0.012 0.000 0.638 10 V HN 0.456 nan 8.190 nan 0.000 0.445 11 E N 0.158 120.365 120.200 0.012 0.000 2.077 11 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 11 E C 1.591 178.244 176.600 0.088 0.000 0.989 11 E CA 0.855 57.297 56.400 0.070 0.000 0.800 11 E CB -0.552 29.202 29.700 0.091 0.000 0.746 11 E HN 0.371 nan 8.360 nan 0.000 0.452 12 S N 1.230 116.916 115.700 -0.024 0.000 3.772 12 S HA 0.000 4.470 4.470 -0.000 0.000 0.191 12 S C 0.974 175.449 174.600 -0.209 0.000 1.060 12 S CA 0.103 58.170 58.200 -0.220 0.000 1.051 12 S CB -0.242 62.829 63.200 -0.215 0.000 1.578 12 S HN 0.077 nan 8.310 nan 0.000 0.481 13 R N 0.919 121.350 120.500 -0.116 0.000 2.373 13 R HA 0.198 4.538 4.340 -0.000 0.000 0.221 13 R C 0.052 176.166 176.300 -0.311 0.000 0.893 13 R CA 0.354 56.308 56.100 -0.244 0.000 1.049 13 R CB -0.244 29.866 30.300 -0.316 0.000 1.119 13 R HN 0.451 nan 8.270 nan 0.000 0.535 14 Y N -0.272 119.843 120.300 -0.308 0.000 2.465 14 Y HA 0.185 4.735 4.550 -0.000 0.000 0.311 14 Y C 0.900 176.740 175.900 -0.099 0.000 1.204 14 Y CA -0.672 57.324 58.100 -0.173 0.000 1.272 14 Y CB -0.808 37.585 38.460 -0.112 0.000 1.083 14 Y HN -0.225 nan 8.280 nan 0.000 0.508 15 V N 1.407 121.290 119.914 -0.051 0.000 3.061 15 V HA -0.053 4.067 4.120 -0.000 0.000 0.306 15 V C 0.935 177.176 176.094 0.246 0.000 1.118 15 V CA -0.213 62.168 62.300 0.134 0.000 1.231 15 V CB 0.800 32.642 31.823 0.033 0.000 0.956 15 V HN 0.292 nan 8.190 nan 0.000 0.499 16 R N 2.108 122.781 120.500 0.289 0.000 2.103 16 R HA 0.495 4.835 4.340 -0.000 0.000 0.155 16 R C 0.945 177.259 176.300 0.022 0.000 1.173 16 R CA 0.602 56.740 56.100 0.064 0.000 1.504 16 R CB -0.047 30.152 30.300 -0.168 0.000 1.742 16 R HN 0.943 nan 8.270 nan 0.000 0.595 17 T N -1.440 113.097 114.554 -0.028 0.000 3.759 17 T HA -0.067 4.283 4.350 -0.000 0.000 0.277 17 T C 0.046 174.729 174.700 -0.030 0.000 0.924 17 T CA 0.634 62.723 62.100 -0.020 0.000 0.724 17 T CB -0.948 67.916 68.868 -0.007 0.000 1.145 17 T HN 0.529 nan 8.240 nan 0.000 0.873 18 D N 2.901 123.282 120.400 -0.031 0.000 2.089 18 D HA 0.124 4.764 4.640 -0.000 0.000 0.246 18 D C 0.644 176.929 176.300 -0.024 0.000 1.015 18 D CA 0.308 54.294 54.000 -0.022 0.000 0.917 18 D CB -1.271 39.521 40.800 -0.013 0.000 1.015 18 D HN 0.476 nan 8.370 nan 0.000 0.425 19 L N 2.037 123.248 121.223 -0.021 0.000 4.305 19 L HA -0.104 4.236 4.340 -0.000 0.000 0.522 19 L C -2.179 174.702 176.870 0.018 0.000 0.928 19 L CA -0.077 54.767 54.840 0.006 0.000 0.590 19 L CB -1.995 40.058 42.059 -0.009 0.000 0.860 19 L HN 0.057 nan 8.230 nan 0.000 1.016 20 P HA 0.012 nan 4.420 nan 0.000 0.266 20 P C 0.241 177.580 177.300 0.066 0.000 1.193 20 P CA -0.158 62.973 63.100 0.052 0.000 0.770 20 P CB 0.519 32.262 31.700 0.072 0.000 0.836 21 E N 1.923 122.101 120.200 -0.037 0.000 2.392 21 E HA 0.355 4.705 4.350 -0.000 0.000 0.259 21 E C -0.923 175.644 176.600 -0.056 0.000 1.108 21 E CA -0.289 55.995 56.400 -0.193 0.000 0.916 21 E CB 0.219 29.806 29.700 -0.188 0.000 0.989 21 E HN 0.361 nan 8.360 nan 0.000 0.432 22 F N 0.240 120.156 119.950 -0.057 0.000 2.672 22 F HA 0.470 4.997 4.527 -0.000 0.000 0.311 22 F C -1.282 174.505 175.800 -0.022 0.000 1.113 22 F CA -1.142 56.841 58.000 -0.027 0.000 0.996 22 F CB 0.664 39.654 39.000 -0.016 0.000 1.286 22 F HN 0.392 nan 8.300 nan 0.000 0.441 23 R N 0.687 121.292 120.500 0.176 0.000 2.919 23 R HA 0.628 4.968 4.340 -0.000 0.000 0.260 23 R C -2.816 173.605 176.300 0.200 0.000 1.067 23 R CA -2.139 54.035 56.100 0.122 0.000 1.003 23 R CB 0.750 31.071 30.300 0.035 0.000 1.192 23 R HN 0.305 nan 8.270 nan 0.000 0.488 24 P HA -0.212 nan 4.420 nan 0.000 0.059 24 P C -0.432 176.940 177.300 0.121 0.000 0.777 24 P CA 1.351 64.532 63.100 0.135 0.000 0.980 24 P CB -0.601 31.160 31.700 0.102 0.000 1.774 25 G N -0.731 108.149 108.800 0.132 0.000 3.211 25 G HA2 0.328 4.288 3.960 -0.000 0.000 0.167 25 G HA3 0.328 4.288 3.960 -0.000 0.000 0.167 25 G C -1.135 173.812 174.900 0.078 0.000 1.212 25 G CA -0.182 44.977 45.100 0.099 0.000 0.928 25 G HN 0.080 nan 8.290 nan 0.000 0.607 26 D N -0.586 119.849 120.400 0.058 0.000 2.440 26 D HA 0.503 5.143 4.640 -0.000 0.000 0.239 26 D C 0.658 176.964 176.300 0.010 0.000 1.084 26 D CA -0.339 53.680 54.000 0.031 0.000 0.843 26 D CB 1.740 42.555 40.800 0.024 0.000 1.097 26 D HN 0.233 nan 8.370 nan 0.000 0.531 27 T N 2.180 116.717 114.554 -0.029 0.000 2.923 27 T HA 0.520 4.870 4.350 -0.000 0.000 0.180 27 T C -0.125 174.545 174.700 -0.049 0.000 0.706 27 T CA 0.847 62.897 62.100 -0.084 0.000 2.161 27 T CB -0.213 68.489 68.868 -0.276 0.000 2.518 27 T HN 0.441 nan 8.240 nan 0.000 0.399 28 V N 0.582 120.465 119.914 -0.050 0.000 3.243 28 V HA 0.283 4.403 4.120 -0.000 0.000 0.468 28 V C -1.221 174.855 176.094 -0.031 0.000 0.682 28 V CA -0.620 61.678 62.300 -0.002 0.000 2.008 28 V CB -0.307 31.514 31.823 -0.003 0.000 2.470 28 V HN 1.183 nan 8.190 nan 0.000 0.497 29 R N -0.035 120.457 120.500 -0.014 0.000 6.476 29 R HA 0.403 4.743 4.340 -0.000 0.000 0.240 29 R C -0.323 175.930 176.300 -0.078 0.000 0.896 29 R CA 0.258 56.332 56.100 -0.043 0.000 1.556 29 R CB -0.348 29.921 30.300 -0.051 0.000 1.228 29 R HN 2.341 nan 8.270 nan 0.000 0.798 30 V N 0.370 120.253 119.914 -0.052 0.000 3.782 30 V HA 0.169 4.289 4.120 -0.000 0.000 0.269 30 V C 0.782 176.827 176.094 -0.082 0.000 1.341 30 V CA 1.308 63.579 62.300 -0.049 0.000 1.374 30 V CB -0.179 31.632 31.823 -0.020 0.000 1.170 30 V HN 1.574 nan 8.190 nan 0.000 0.491 31 S N -0.475 115.205 115.700 -0.033 0.000 4.294 31 S HA 0.495 4.965 4.470 -0.000 0.000 0.255 31 S C 0.286 175.008 174.600 0.203 0.000 0.997 31 S CA 0.069 58.293 58.200 0.040 0.000 1.177 31 S CB 0.424 63.432 63.200 -0.321 0.000 1.907 31 S HN 1.579 nan 8.310 nan 0.000 0.510 32 Y N -0.967 119.354 120.300 0.035 0.000 3.312 32 Y HA 0.666 5.216 4.550 -0.000 0.000 0.180 32 Y C -0.678 175.248 175.900 0.045 0.000 0.891 32 Y CA -0.576 57.548 58.100 0.040 0.000 1.762 32 Y CB -0.366 38.124 38.460 0.050 0.000 1.441 32 Y HN 0.395 nan 8.280 nan 0.000 0.362 33 K N 1.854 122.170 120.400 -0.140 0.000 6.357 33 K HA -0.079 4.241 4.320 -0.000 0.000 0.664 33 K C -0.842 175.796 176.600 0.064 0.000 1.803 33 K CA 0.474 56.722 56.287 -0.064 0.000 1.595 33 K CB -1.153 31.274 32.500 -0.122 0.000 1.816 33 K HN 0.329 nan 8.250 nan 0.000 0.323 34 V N 2.924 122.904 119.914 0.109 0.000 3.036 34 V HA 0.608 4.728 4.120 -0.000 0.000 0.308 34 V C 1.007 177.132 176.094 0.051 0.000 1.070 34 V CA 0.756 63.108 62.300 0.086 0.000 1.056 34 V CB 1.550 33.430 31.823 0.096 0.000 1.084 34 V HN 0.954 nan 8.190 nan 0.000 0.471 35 K N 0.167 120.591 120.400 0.041 0.000 6.589 35 K HA -0.060 4.260 4.320 -0.000 0.000 0.697 35 K C 0.495 177.109 176.600 0.024 0.000 1.124 35 K CA -0.109 56.195 56.287 0.028 0.000 1.067 35 K CB -0.651 31.861 32.500 0.021 0.000 1.848 35 K HN 0.372 nan 8.250 nan 0.000 0.963 36 E N 1.766 121.977 120.200 0.018 0.000 2.292 36 E HA -0.358 3.992 4.350 -0.000 0.000 0.232 36 E C 0.961 177.571 176.600 0.017 0.000 1.451 36 E CA 1.952 58.361 56.400 0.016 0.000 0.705 36 E CB -1.698 28.011 29.700 0.014 0.000 1.169 36 E HN 0.967 nan 8.360 nan 0.000 0.373 37 G N 0.225 109.036 108.800 0.019 0.000 2.507 37 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.240 37 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.240 37 G C 0.046 174.958 174.900 0.021 0.000 1.119 37 G CA 0.538 45.649 45.100 0.018 0.000 0.664 37 G HN 0.685 nan 8.290 nan 0.000 0.516 38 N N 0.309 119.023 118.700 0.023 0.000 2.407 38 N HA 0.478 5.218 4.740 -0.000 0.000 0.277 38 N C 1.059 176.589 175.510 0.034 0.000 0.995 38 N CA -0.232 52.834 53.050 0.027 0.000 0.903 38 N CB 1.562 40.062 38.487 0.023 0.000 1.218 38 N HN 0.457 nan 8.380 nan 0.000 0.487 39 R N 0.630 121.155 120.500 0.042 0.000 2.292 39 R HA -0.180 4.160 4.340 -0.000 0.000 0.223 39 R C 0.417 176.753 176.300 0.059 0.000 1.088 39 R CA 2.447 58.582 56.100 0.058 0.000 0.849 39 R CB -1.480 28.860 30.300 0.066 0.000 0.852 39 R HN 0.886 nan 8.270 nan 0.000 0.424 40 T N 0.585 115.173 114.554 0.058 0.000 2.746 40 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 40 T C 0.386 175.108 174.700 0.036 0.000 1.022 40 T CA 0.196 62.328 62.100 0.052 0.000 1.144 40 T CB 0.458 69.350 68.868 0.041 0.000 1.061 40 T HN 0.446 nan 8.240 nan 0.000 0.470 41 R N 2.279 122.798 120.500 0.030 0.000 3.358 41 R HA 0.044 4.384 4.340 -0.000 0.000 0.309 41 R C -1.617 174.684 176.300 0.002 0.000 0.834 41 R CA -0.728 55.378 56.100 0.010 0.000 0.993 41 R CB -0.545 29.756 30.300 0.001 0.000 1.424 41 R HN 0.682 nan 8.270 nan 0.000 0.398 42 I N 2.970 123.543 120.570 0.004 0.000 2.453 42 I HA 0.170 4.340 4.170 -0.000 0.000 0.300 42 I C 1.070 177.173 176.117 -0.023 0.000 1.159 42 I CA 0.465 61.765 61.300 -0.001 0.000 1.379 42 I CB 0.095 38.099 38.000 0.006 0.000 1.460 42 I HN 0.322 nan 8.210 nan 0.000 0.601 43 Q N 4.294 124.065 119.800 -0.048 0.000 2.256 43 Q HA 0.248 4.588 4.340 -0.000 0.000 0.254 43 Q C -0.581 175.398 176.000 -0.036 0.000 0.916 43 Q CA -0.565 55.206 55.803 -0.052 0.000 0.932 43 Q CB 1.205 29.900 28.738 -0.070 0.000 1.207 43 Q HN 0.592 nan 8.270 nan 0.000 0.426 44 D N 1.863 122.247 120.400 -0.027 0.000 2.403 44 D HA 0.398 5.038 4.640 -0.000 0.000 0.278 44 D C -1.229 175.121 176.300 0.083 0.000 1.230 44 D CA 0.368 54.364 54.000 -0.006 0.000 1.062 44 D CB 0.439 41.215 40.800 -0.039 0.000 1.119 44 D HN 0.500 nan 8.370 nan 0.000 0.557 45 F N -0.161 119.746 119.950 -0.073 0.000 3.539 45 F HA 0.075 4.602 4.527 -0.000 0.000 0.349 45 F C -1.093 174.679 175.800 -0.047 0.000 1.030 45 F CA -0.389 57.587 58.000 -0.040 0.000 1.498 45 F CB 0.709 39.733 39.000 0.040 0.000 1.862 45 F HN 0.089 nan 8.300 nan 0.000 0.837 46 E N 3.431 123.549 120.200 -0.137 0.000 1.979 46 E HA 0.476 4.826 4.350 -0.000 0.000 0.285 46 E C 0.404 176.999 176.600 -0.008 0.000 1.188 46 E CA 0.076 56.444 56.400 -0.054 0.000 1.214 46 E CB 0.242 29.881 29.700 -0.102 0.000 1.210 46 E HN 0.645 nan 8.360 nan 0.000 0.477 47 G N 1.097 109.978 108.800 0.135 0.000 2.820 47 G HA2 0.521 4.481 3.960 -0.000 0.000 0.291 47 G HA3 0.521 4.481 3.960 -0.000 0.000 0.291 47 G C -0.891 174.049 174.900 0.066 0.000 1.323 47 G CA -0.717 44.461 45.100 0.130 0.000 1.055 47 G HN 0.236 nan 8.290 nan 0.000 0.520 48 I N 0.382 120.983 120.570 0.051 0.000 2.330 48 I HA 0.188 4.358 4.170 -0.000 0.000 0.289 48 I C 0.517 176.653 176.117 0.033 0.000 1.001 48 I CA -0.629 60.688 61.300 0.030 0.000 1.193 48 I CB 1.676 39.683 38.000 0.012 0.000 1.345 48 I HN 0.131 nan 8.210 nan 0.000 0.461 49 V N 8.316 128.260 119.914 0.049 0.000 2.416 49 V HA -0.055 4.065 4.120 -0.000 0.000 0.260 49 V C 1.305 177.440 176.094 0.068 0.000 1.018 49 V CA 0.624 62.982 62.300 0.097 0.000 1.120 49 V CB -0.306 31.633 31.823 0.194 0.000 1.081 49 V HN 0.737 nan 8.190 nan 0.000 0.474 50 I N 5.871 126.440 120.570 -0.003 0.000 2.439 50 I HA 0.104 4.274 4.170 -0.000 0.000 0.251 50 I C 1.128 177.144 176.117 -0.169 0.000 1.139 50 I CA 1.053 62.303 61.300 -0.084 0.000 1.438 50 I CB -0.087 37.833 38.000 -0.133 0.000 1.085 50 I HN 0.748 nan 8.210 nan 0.000 0.427 51 R N 1.246 121.676 120.500 -0.116 0.000 2.561 51 R HA 0.338 4.678 4.340 -0.000 0.000 0.266 51 R C -2.052 174.294 176.300 0.077 0.000 1.091 51 R CA -0.670 55.358 56.100 -0.119 0.000 0.927 51 R CB 0.788 30.870 30.300 -0.363 0.000 1.240 51 R HN 0.132 nan 8.270 nan 0.000 0.449 52 I N 4.603 125.237 120.570 0.106 0.000 2.537 52 I HA 0.383 4.553 4.170 -0.000 0.000 0.276 52 I C 0.228 176.398 176.117 0.088 0.000 1.063 52 I CA -1.060 60.339 61.300 0.164 0.000 1.144 52 I CB 1.107 39.197 38.000 0.149 0.000 1.252 52 I HN 0.414 nan 8.210 nan 0.000 0.480 53 R N 6.105 126.660 120.500 0.093 0.000 2.254 53 R HA 0.520 4.860 4.340 -0.000 0.000 0.318 53 R C -0.856 175.474 176.300 0.049 0.000 1.031 53 R CA -0.327 55.811 56.100 0.064 0.000 0.905 53 R CB 1.245 31.584 30.300 0.066 0.000 1.050 53 R HN 0.642 nan 8.270 nan 0.000 0.456 54 R N 2.319 122.837 120.500 0.030 0.000 2.500 54 R HA 0.263 4.603 4.340 -0.000 0.000 0.277 54 R C -0.099 176.211 176.300 0.016 0.000 1.026 54 R CA -0.558 55.553 56.100 0.019 0.000 1.058 54 R CB 0.563 30.868 30.300 0.008 0.000 1.078 54 R HN 0.789 nan 8.270 nan 0.000 0.509 55 N N -0.129 118.580 118.700 0.015 0.000 3.403 55 N HA 0.042 4.782 4.740 -0.000 0.000 0.154 55 N C 0.260 175.790 175.510 0.033 0.000 1.072 55 N CA 0.745 53.803 53.050 0.014 0.000 2.513 55 N CB 0.035 38.519 38.487 -0.005 0.000 1.437 55 N HN 0.810 nan 8.380 nan 0.000 0.744 56 G N 1.448 110.277 108.800 0.049 0.000 2.752 56 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.349 56 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.349 56 G C 0.496 175.484 174.900 0.146 0.000 1.181 56 G CA 0.755 45.907 45.100 0.086 0.000 0.949 56 G HN 0.546 nan 8.290 nan 0.000 0.562 57 F N 3.276 123.202 119.950 -0.040 0.000 2.408 57 F HA 0.294 4.821 4.527 -0.000 0.000 0.303 57 F C 1.784 177.509 175.800 -0.124 0.000 1.268 57 F CA 0.769 58.690 58.000 -0.133 0.000 1.218 57 F CB 0.264 39.179 39.000 -0.141 0.000 1.283 57 F HN 0.936 nan 8.300 nan 0.000 0.545 58 N N -0.606 117.308 118.700 -1.310 0.000 2.608 58 N HA -0.283 4.457 4.740 -0.000 0.000 0.246 58 N C -0.443 174.901 175.510 -0.277 0.000 1.162 58 N CA 1.120 53.623 53.050 -0.911 0.000 0.736 58 N CB -2.881 35.061 38.487 -0.907 0.000 1.078 58 N HN 0.661 nan 8.380 nan 0.000 0.554 59 T N -2.682 111.818 114.554 -0.089 0.000 2.853 59 T HA 0.399 4.749 4.350 -0.000 0.000 0.298 59 T C 0.676 175.439 174.700 0.105 0.000 0.978 59 T CA -0.098 62.013 62.100 0.018 0.000 1.152 59 T CB 1.099 69.993 68.868 0.043 0.000 0.914 59 T HN 0.488 nan 8.240 nan 0.000 0.539 60 T N 1.301 115.936 114.554 0.136 0.000 2.945 60 T HA 0.773 5.123 4.350 -0.000 0.000 0.286 60 T C -0.298 174.645 174.700 0.405 0.000 1.025 60 T CA -1.170 61.101 62.100 0.285 0.000 1.039 60 T CB 1.156 70.107 68.868 0.139 0.000 1.068 60 T HN 0.793 nan 8.240 nan 0.000 0.497 61 F N -1.053 118.961 119.950 0.107 0.000 2.706 61 F HA 0.884 5.411 4.527 -0.000 0.000 0.328 61 F C -0.672 175.150 175.800 0.036 0.000 1.123 61 F CA -1.278 56.788 58.000 0.110 0.000 0.978 61 F CB 1.753 40.905 39.000 0.252 0.000 1.404 61 F HN 0.841 nan 8.300 nan 0.000 0.497 62 T N -0.381 114.137 114.554 -0.059 0.000 2.923 62 T HA 0.660 5.010 4.350 -0.000 0.000 0.311 62 T C -1.215 173.388 174.700 -0.162 0.000 1.183 62 T CA -0.775 61.169 62.100 -0.260 0.000 1.020 62 T CB 1.337 70.090 68.868 -0.191 0.000 1.165 62 T HN 1.140 nan 8.240 nan 0.000 0.482 63 V N -0.176 119.614 119.914 -0.206 0.000 2.680 63 V HA 0.832 4.952 4.120 -0.000 0.000 0.309 63 V C -0.274 175.836 176.094 0.027 0.000 1.052 63 V CA -1.293 60.979 62.300 -0.046 0.000 0.908 63 V CB 1.662 33.508 31.823 0.038 0.000 1.001 63 V HN 1.080 nan 8.190 nan 0.000 0.431 64 R N 2.521 123.052 120.500 0.052 0.000 2.246 64 R HA 0.660 5.000 4.340 -0.000 0.000 0.332 64 R C -0.715 175.627 176.300 0.071 0.000 0.974 64 R CA -0.468 55.665 56.100 0.055 0.000 0.837 64 R CB 0.997 31.298 30.300 0.002 0.000 1.145 64 R HN 0.854 nan 8.270 nan 0.000 0.467 65 K N 3.554 124.006 120.400 0.088 0.000 2.463 65 K HA 0.247 4.566 4.320 -0.000 0.000 0.255 65 K C -1.402 175.166 176.600 -0.054 0.000 0.942 65 K CA -0.719 55.559 56.287 -0.014 0.000 0.814 65 K CB 1.681 34.096 32.500 -0.142 0.000 1.122 65 K HN 0.318 nan 8.250 nan 0.000 0.425 66 V N 3.114 122.996 119.914 -0.053 0.000 2.326 66 V HA 0.184 4.304 4.120 -0.000 0.000 0.249 66 V C 0.177 176.230 176.094 -0.068 0.000 1.114 66 V CA -0.589 61.688 62.300 -0.040 0.000 1.028 66 V CB 0.225 32.038 31.823 -0.017 0.000 1.170 66 V HN 0.754 nan 8.190 nan 0.000 0.494 67 S N 5.346 120.978 115.700 -0.113 0.000 2.642 67 S HA 0.529 4.999 4.470 -0.000 0.000 0.309 67 S C 0.146 174.700 174.600 -0.077 0.000 1.125 67 S CA -0.220 57.847 58.200 -0.220 0.000 1.055 67 S CB -0.690 62.307 63.200 -0.339 0.000 1.157 67 S HN 0.759 nan 8.310 nan 0.000 0.513 68 Y N 1.141 121.405 120.300 -0.061 0.000 2.896 68 Y HA -0.441 4.109 4.550 -0.000 0.000 0.466 68 Y C 1.907 177.786 175.900 -0.035 0.000 1.199 68 Y CA 0.290 58.363 58.100 -0.045 0.000 2.510 68 Y CB -1.602 36.832 38.460 -0.043 0.000 1.232 68 Y HN 0.585 nan 8.280 nan 0.000 0.631 69 G N 0.863 109.775 108.800 0.187 0.000 2.524 69 G HA2 0.041 4.001 3.960 -0.000 0.000 0.215 69 G HA3 0.041 4.001 3.960 -0.000 0.000 0.215 69 G C 0.387 175.318 174.900 0.053 0.000 1.239 69 G CA 1.367 46.513 45.100 0.078 0.000 0.798 69 G HN 0.310 nan 8.290 nan 0.000 0.557 70 V N 0.876 120.818 119.914 0.047 0.000 3.003 70 V HA 0.547 4.667 4.120 -0.000 0.000 0.305 70 V C 0.986 177.084 176.094 0.008 0.000 1.078 70 V CA -0.090 62.223 62.300 0.022 0.000 1.083 70 V CB 1.200 33.033 31.823 0.017 0.000 1.039 70 V HN 0.395 nan 8.190 nan 0.000 0.481 71 G N 1.531 110.333 108.800 0.004 0.000 2.343 71 G HA2 0.581 4.541 3.960 -0.000 0.000 0.319 71 G HA3 0.581 4.541 3.960 -0.000 0.000 0.319 71 G C -1.077 173.829 174.900 0.010 0.000 1.126 71 G CA -0.299 44.800 45.100 -0.002 0.000 0.889 71 G HN 0.541 nan 8.290 nan 0.000 0.457 72 V N 2.195 122.124 119.914 0.024 0.000 2.604 72 V HA 0.457 4.577 4.120 -0.000 0.000 0.305 72 V C -0.360 175.814 176.094 0.132 0.000 1.043 72 V CA -0.883 61.459 62.300 0.070 0.000 0.888 72 V CB 1.928 33.808 31.823 0.095 0.000 0.995 72 V HN 0.823 nan 8.190 nan 0.000 0.429 73 E N 3.718 123.951 120.200 0.055 0.000 2.171 73 E HA 0.566 4.916 4.350 -0.000 0.000 0.271 73 E C -0.867 175.622 176.600 -0.185 0.000 0.916 73 E CA -0.902 55.486 56.400 -0.021 0.000 0.774 73 E CB 2.299 31.977 29.700 -0.037 0.000 1.128 73 E HN 0.348 nan 8.360 nan 0.000 0.403 74 R N 2.366 122.599 120.500 -0.445 0.000 2.604 74 R HA 0.545 4.885 4.340 -0.000 0.000 0.287 74 R C -0.580 175.169 176.300 -0.917 0.000 0.970 74 R CA -0.728 54.839 56.100 -0.888 0.000 0.946 74 R CB 1.229 30.502 30.300 -1.711 0.000 1.127 74 R HN 0.590 nan 8.270 nan 0.000 0.473 75 I N 3.799 123.809 120.570 -0.933 0.000 2.420 75 I HA 0.327 4.497 4.170 -0.000 0.000 0.282 75 I C -0.734 174.940 176.117 -0.738 0.000 1.019 75 I CA -0.496 60.401 61.300 -0.673 0.000 1.130 75 I CB 0.862 38.663 38.000 -0.331 0.000 1.262 75 I HN 0.280 nan 8.210 nan 0.000 0.454 76 F N 6.511 126.195 119.950 -0.442 0.000 2.458 76 F HA 0.406 4.933 4.527 -0.000 0.000 0.336 76 F C -1.661 174.259 175.800 0.201 0.000 1.114 76 F CA -2.032 55.854 58.000 -0.189 0.000 0.987 76 F CB 1.376 40.186 39.000 -0.318 0.000 1.130 76 F HN 0.258 nan 8.300 nan 0.000 0.458 77 P HA -0.096 nan 4.420 nan 0.000 0.229 77 P C 1.085 178.633 177.300 0.412 0.000 1.150 77 P CA 1.182 64.440 63.100 0.263 0.000 0.765 77 P CB 0.239 32.010 31.700 0.118 0.000 0.783 78 L N -4.865 116.690 121.223 0.553 0.000 5.044 78 L HA -0.255 4.085 4.340 -0.000 0.000 0.412 78 L C -0.730 176.161 176.870 0.035 0.000 0.971 78 L CA 0.795 55.812 54.840 0.295 0.000 1.411 78 L CB -1.138 41.018 42.059 0.162 0.000 1.884 78 L HN 0.232 nan 8.230 nan 0.000 0.631 79 H N -2.102 117.071 119.070 0.172 0.000 2.928 79 H HA 0.727 5.283 4.556 -0.000 0.000 0.371 79 H C 0.387 175.783 175.328 0.115 0.000 1.186 79 H CA 0.356 56.505 56.048 0.168 0.000 1.134 79 H CB 1.872 31.806 29.762 0.287 0.000 1.824 79 H HN 0.163 nan 8.280 nan 0.000 0.554 80 S N 0.372 116.194 115.700 0.204 0.000 4.143 80 S HA -0.152 4.318 4.470 -0.000 0.000 0.624 80 S C -2.304 172.312 174.600 0.027 0.000 1.890 80 S CA 0.282 58.547 58.200 0.108 0.000 4.233 80 S CB -1.875 61.380 63.200 0.091 0.000 0.204 80 S HN 0.667 nan 8.310 nan 0.000 0.485 81 P HA 0.450 nan 4.420 nan 0.000 0.263 81 P C -0.591 176.766 177.300 0.096 0.000 1.276 81 P CA 0.509 63.558 63.100 -0.084 0.000 0.986 81 P CB -0.222 31.173 31.700 -0.509 0.000 1.105 82 L N 3.334 124.623 121.223 0.110 0.000 3.722 82 L HA 0.111 4.451 4.340 -0.000 0.000 0.383 82 L C 1.361 178.257 176.870 0.043 0.000 1.308 82 L CA -0.049 54.843 54.840 0.086 0.000 1.117 82 L CB -1.282 40.795 42.059 0.029 0.000 1.361 82 L HN 0.187 nan 8.230 nan 0.000 0.591 83 I N -0.929 119.673 120.570 0.054 0.000 4.882 83 I HA -0.433 3.737 4.170 -0.000 0.000 0.044 83 I C 1.326 177.452 176.117 0.015 0.000 0.637 83 I CA 1.724 63.044 61.300 0.032 0.000 0.373 83 I CB -0.680 37.340 38.000 0.033 0.000 0.405 83 I HN 0.587 nan 8.210 nan 0.000 0.182 84 Q N 2.106 121.911 119.800 0.008 0.000 2.697 84 Q HA 0.256 4.596 4.340 -0.000 0.000 0.196 84 Q C 0.123 176.118 176.000 -0.009 0.000 1.121 84 Q CA -0.165 55.638 55.803 0.001 0.000 1.151 84 Q CB 0.572 29.309 28.738 -0.001 0.000 1.250 84 Q HN 0.679 nan 8.270 nan 0.000 0.658 85 K N -0.355 120.040 120.400 -0.008 0.000 2.575 85 K HA 0.192 4.512 4.320 -0.000 0.000 0.160 85 K C -0.157 176.436 176.600 -0.012 0.000 1.410 85 K CA -0.108 56.168 56.287 -0.018 0.000 1.112 85 K CB 0.357 32.854 32.500 -0.004 0.000 1.247 85 K HN 0.820 nan 8.250 nan 0.000 0.510 86 I N 3.253 123.822 120.570 -0.002 0.000 3.156 86 I HA -0.157 4.013 4.170 -0.000 0.000 0.327 86 I C -0.184 175.930 176.117 -0.005 0.000 1.194 86 I CA 0.817 62.120 61.300 0.005 0.000 1.473 86 I CB 0.499 38.501 38.000 0.003 0.000 1.294 86 I HN 0.199 nan 8.210 nan 0.000 0.548 87 D N 7.315 127.722 120.400 0.011 0.000 2.225 87 D HA 0.206 4.846 4.640 -0.000 0.000 0.248 87 D C 0.907 177.210 176.300 0.006 0.000 1.096 87 D CA -0.494 53.508 54.000 0.004 0.000 0.863 87 D CB 1.800 42.627 40.800 0.044 0.000 1.156 87 D HN 0.578 nan 8.370 nan 0.000 0.450 88 I N 1.021 121.589 120.570 -0.002 0.000 2.104 88 I HA -0.161 4.009 4.170 -0.000 0.000 0.218 88 I C 0.569 176.694 176.117 0.012 0.000 1.048 88 I CA 0.815 62.117 61.300 0.002 0.000 1.344 88 I CB -0.010 37.989 38.000 -0.002 0.000 1.116 88 I HN 0.278 nan 8.210 nan 0.000 0.392 89 V N 1.011 120.935 119.914 0.017 0.000 2.409 89 V HA 0.234 4.354 4.120 -0.000 0.000 0.290 89 V C -0.514 175.602 176.094 0.036 0.000 1.017 89 V CA -0.711 61.603 62.300 0.024 0.000 0.841 89 V CB 1.094 32.929 31.823 0.020 0.000 1.003 89 V HN 0.331 nan 8.190 nan 0.000 0.426 90 Q N 4.566 124.393 119.800 0.045 0.000 2.580 90 Q HA 0.264 4.604 4.340 -0.000 0.000 0.232 90 Q C 0.222 176.251 176.000 0.049 0.000 1.326 90 Q CA 0.370 56.208 55.803 0.059 0.000 0.887 90 Q CB 0.263 29.039 28.738 0.063 0.000 1.617 90 Q HN 0.673 nan 8.270 nan 0.000 0.554 91 R N -0.825 119.705 120.500 0.049 0.000 3.415 91 R HA 0.667 5.007 4.340 -0.000 0.000 0.229 91 R C 0.828 177.159 176.300 0.053 0.000 1.651 91 R CA -0.435 55.691 56.100 0.044 0.000 0.998 91 R CB 0.280 30.602 30.300 0.036 0.000 1.805 91 R HN 0.462 nan 8.270 nan 0.000 0.534 92 G N 0.364 109.195 108.800 0.052 0.000 2.812 92 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.219 92 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.219 92 G C 0.315 175.254 174.900 0.066 0.000 1.275 92 G CA 0.387 45.526 45.100 0.064 0.000 0.769 92 G HN 0.516 nan 8.290 nan 0.000 0.527 93 R N 0.449 120.984 120.500 0.058 0.000 3.333 93 R HA -0.054 4.286 4.340 -0.000 0.000 0.256 93 R C 0.759 177.095 176.300 0.060 0.000 1.010 93 R CA 1.155 57.285 56.100 0.050 0.000 0.680 93 R CB -1.757 28.569 30.300 0.042 0.000 1.102 93 R HN 2.160 nan 8.270 nan 0.000 0.440 94 A N 1.372 124.237 122.820 0.075 0.000 2.540 94 A HA 0.078 4.398 4.320 -0.000 0.000 0.239 94 A C 0.949 178.566 177.584 0.056 0.000 1.061 94 A CA 0.216 52.309 52.037 0.093 0.000 0.758 94 A CB 0.241 19.307 19.000 0.110 0.000 0.991 94 A HN 0.477 nan 8.150 nan 0.000 0.502 95 R N 1.353 121.873 120.500 0.034 0.000 2.609 95 R HA 0.136 4.476 4.340 -0.000 0.000 0.326 95 R C -0.250 176.042 176.300 -0.014 0.000 1.090 95 R CA 0.173 56.274 56.100 0.001 0.000 1.072 95 R CB -0.334 29.954 30.300 -0.020 0.000 1.330 95 R HN 0.884 nan 8.270 nan 0.000 0.572 96 R N -3.169 117.337 120.500 0.010 0.000 2.690 96 R HA 0.560 4.900 4.340 -0.000 0.000 0.269 96 R C -0.119 176.210 176.300 0.049 0.000 1.037 96 R CA -0.472 55.636 56.100 0.014 0.000 0.877 96 R CB 0.551 30.841 30.300 -0.018 0.000 1.255 96 R HN -0.143 nan 8.270 nan 0.000 0.467 97 A N 1.828 124.678 122.820 0.050 0.000 1.994 97 A HA 0.018 4.338 4.320 -0.000 0.000 0.202 97 A C 0.022 177.646 177.584 0.066 0.000 1.286 97 A CA 1.098 53.168 52.037 0.056 0.000 0.653 97 A CB -0.512 18.521 19.000 0.055 0.000 0.926 97 A HN 0.528 nan 8.150 nan 0.000 0.494 98 K N 0.462 120.912 120.400 0.084 0.000 2.339 98 K HA 0.432 4.752 4.320 -0.000 0.000 0.286 98 K C -0.959 175.728 176.600 0.144 0.000 1.050 98 K CA 0.069 56.377 56.287 0.034 0.000 0.956 98 K CB 0.568 33.163 32.500 0.160 0.000 0.990 98 K HN 0.408 nan 8.250 nan 0.000 0.475 99 L N 1.005 122.273 121.223 0.076 0.000 2.678 99 L HA 0.353 4.693 4.340 -0.000 0.000 0.250 99 L C -0.593 176.497 176.870 0.366 0.000 1.455 99 L CA -0.484 54.581 54.840 0.375 0.000 0.823 99 L CB -0.347 41.986 42.059 0.456 0.000 1.107 99 L HN 0.389 nan 8.230 nan 0.000 0.514 100 Y N -0.321 120.096 120.300 0.196 0.000 2.632 100 Y HA 0.020 4.570 4.550 -0.000 0.000 0.301 100 Y C 1.949 177.893 175.900 0.074 0.000 1.172 100 Y CA -0.523 57.631 58.100 0.090 0.000 1.328 100 Y CB -1.233 37.268 38.460 0.068 0.000 1.016 100 Y HN 0.593 nan 8.280 nan 0.000 0.529 101 F N 1.021 121.096 119.950 0.209 0.000 2.605 101 F HA -0.120 4.407 4.527 -0.000 0.000 0.296 101 F C 1.447 177.297 175.800 0.082 0.000 1.146 101 F CA 0.216 58.284 58.000 0.114 0.000 1.478 101 F CB -1.279 37.774 39.000 0.089 0.000 1.107 101 F HN 0.195 nan 8.300 nan 0.000 0.600 102 I N -1.424 118.790 120.570 -0.594 0.000 3.226 102 I HA 0.117 4.287 4.170 -0.000 0.000 0.277 102 I C 1.928 177.925 176.117 -0.201 0.000 1.243 102 I CA 0.164 61.139 61.300 -0.541 0.000 1.459 102 I CB -0.593 37.118 38.000 -0.483 0.000 1.093 102 I HN -0.034 nan 8.210 nan 0.000 0.453 103 R N 1.856 122.304 120.500 -0.087 0.000 2.371 103 R HA -0.071 4.269 4.340 -0.000 0.000 0.226 103 R C 0.817 177.104 176.300 -0.022 0.000 1.132 103 R CA 1.094 57.179 56.100 -0.024 0.000 1.027 103 R CB -0.487 29.831 30.300 0.029 0.000 0.848 103 R HN 0.620 nan 8.270 nan 0.000 0.479 104 N N -0.299 118.379 118.700 -0.036 0.000 3.166 104 N HA 0.032 4.772 4.740 -0.000 0.000 0.242 104 N C 0.702 176.199 175.510 -0.022 0.000 1.017 104 N CA -0.073 52.971 53.050 -0.010 0.000 1.113 104 N CB -0.025 38.476 38.487 0.024 0.000 1.629 104 N HN -0.019 nan 8.380 nan 0.000 0.601 105 L N 3.244 124.451 121.223 -0.027 0.000 3.053 105 L HA 0.099 4.439 4.340 -0.000 0.000 0.244 105 L C 0.075 176.896 176.870 -0.081 0.000 1.430 105 L CA -0.065 54.764 54.840 -0.018 0.000 1.143 105 L CB -0.962 41.129 42.059 0.053 0.000 1.539 105 L HN 0.184 nan 8.230 nan 0.000 0.442 106 S N -1.157 114.503 115.700 -0.066 0.000 2.475 106 S HA 0.742 5.212 4.470 -0.000 0.000 0.298 106 S C -0.317 174.262 174.600 -0.034 0.000 1.119 106 S CA -0.347 57.812 58.200 -0.068 0.000 1.085 106 S CB 2.655 65.818 63.200 -0.062 0.000 1.028 106 S HN 0.519 nan 8.310 nan 0.000 0.489 107 D N 3.140 123.523 120.400 -0.029 0.000 5.497 107 D HA -0.107 4.533 4.640 -0.000 0.000 0.316 107 D C 0.369 176.664 176.300 -0.009 0.000 1.927 107 D CA 0.341 54.332 54.000 -0.014 0.000 0.796 107 D CB -0.795 40.001 40.800 -0.007 0.000 2.658 107 D HN 0.641 nan 8.370 nan 0.000 0.491 108 R N 0.569 121.068 120.500 -0.002 0.000 2.509 108 R HA 0.532 4.872 4.340 -0.000 0.000 0.297 108 R C 1.004 177.309 176.300 0.010 0.000 0.951 108 R CA 0.386 56.488 56.100 0.003 0.000 1.103 108 R CB -0.010 30.293 30.300 0.005 0.000 1.283 108 R HN 0.368 nan 8.270 nan 0.000 0.534 109 E N 0.518 120.724 120.200 0.010 0.000 2.290 109 E HA 0.131 4.481 4.350 -0.000 0.000 0.197 109 E C 1.491 178.105 176.600 0.024 0.000 0.948 109 E CA 0.388 56.803 56.400 0.024 0.000 0.895 109 E CB 0.100 29.818 29.700 0.031 0.000 0.865 109 E HN 0.270 nan 8.360 nan 0.000 0.486 110 I N 1.763 122.328 120.570 -0.008 0.000 2.335 110 I HA -0.309 3.861 4.170 -0.000 0.000 0.251 110 I C 2.054 178.170 176.117 -0.001 0.000 1.129 110 I CA 1.337 62.615 61.300 -0.038 0.000 1.402 110 I CB 0.113 38.065 38.000 -0.080 0.000 1.069 110 I HN 0.022 nan 8.210 nan 0.000 0.424 111 R N -0.067 120.437 120.500 0.007 0.000 2.093 111 R HA -0.067 4.273 4.340 -0.000 0.000 0.224 111 R C 2.215 178.533 176.300 0.031 0.000 1.101 111 R CA 0.684 56.794 56.100 0.016 0.000 0.979 111 R CB -0.420 29.886 30.300 0.011 0.000 0.877 111 R HN 0.271 nan 8.270 nan 0.000 0.441 112 R N 0.767 121.287 120.500 0.034 0.000 2.323 112 R HA -0.008 4.332 4.340 -0.000 0.000 0.198 112 R C 0.858 177.196 176.300 0.063 0.000 0.988 112 R CA 0.723 56.848 56.100 0.042 0.000 1.041 112 R CB 0.294 30.616 30.300 0.037 0.000 0.926 112 R HN -0.075 nan 8.270 nan 0.000 0.476 113 K N -0.752 119.698 120.400 0.084 0.000 2.403 113 K HA 0.229 4.549 4.320 -0.000 0.000 0.199 113 K C 0.236 176.917 176.600 0.135 0.000 1.199 113 K CA 0.361 56.729 56.287 0.135 0.000 0.924 113 K CB 0.688 33.326 32.500 0.230 0.000 1.137 113 K HN 0.009 nan 8.250 nan 0.000 0.510 114 L N 3.021 124.307 121.223 0.105 0.000 2.512 114 L HA 0.232 4.571 4.340 -0.000 0.000 0.247 114 L C 0.468 177.375 176.870 0.062 0.000 1.204 114 L CA -0.591 54.303 54.840 0.091 0.000 1.153 114 L CB 0.227 42.327 42.059 0.068 0.000 1.415 114 L HN 0.110 nan 8.230 nan 0.000 0.406 115 R N 1.931 122.467 120.500 0.060 0.000 0.880 115 R HA 0.011 4.351 4.340 -0.000 0.000 0.049 115 R C 0.495 176.818 176.300 0.039 0.000 0.419 115 R CA 0.853 56.980 56.100 0.045 0.000 2.148 115 R CB -0.321 30.004 30.300 0.042 0.000 0.466 115 R HN 0.481 nan 8.270 nan 0.000 0.800 116 A N 1.377 124.218 122.820 0.035 0.000 3.005 116 A HA 0.118 4.438 4.320 -0.000 0.000 0.308 116 A C -0.991 176.611 177.584 0.030 0.000 1.173 116 A CA -0.676 51.380 52.037 0.031 0.000 0.796 116 A CB 0.400 19.415 19.000 0.025 0.000 1.325 116 A HN 0.418 nan 8.150 nan 0.000 0.467 117 D N 1.576 121.997 120.400 0.035 0.000 2.819 117 D HA -0.075 4.565 4.640 -0.000 0.000 0.236 117 D C 1.079 177.396 176.300 0.027 0.000 1.181 117 D CA 0.414 54.434 54.000 0.033 0.000 0.855 117 D CB 0.664 41.487 40.800 0.039 0.000 1.146 117 D HN 0.414 nan 8.370 nan 0.000 0.540 118 R N 4.081 124.595 120.500 0.023 0.000 2.080 118 R HA 0.002 4.342 4.340 -0.000 0.000 0.222 118 R C 1.964 178.275 176.300 0.018 0.000 1.107 118 R CA 0.548 56.660 56.100 0.019 0.000 0.980 118 R CB -0.354 29.956 30.300 0.017 0.000 0.879 118 R HN 0.503 nan 8.270 nan 0.000 0.439 119 K N 0.876 121.286 120.400 0.017 0.000 1.969 119 K HA -0.115 4.205 4.320 -0.000 0.000 0.223 119 K C 1.940 178.550 176.600 0.017 0.000 1.048 119 K CA 1.505 57.801 56.287 0.015 0.000 0.983 119 K CB -0.248 32.260 32.500 0.014 0.000 0.738 119 K HN 0.081 nan 8.250 nan 0.000 0.446 120 R N 0.426 120.938 120.500 0.020 0.000 2.294 120 R HA -0.170 4.170 4.340 -0.000 0.000 0.250 120 R C 2.053 178.367 176.300 0.023 0.000 1.181 120 R CA 0.866 56.980 56.100 0.023 0.000 1.016 120 R CB -0.275 30.044 30.300 0.031 0.000 0.869 120 R HN 0.310 nan 8.270 nan 0.000 0.476 121 I N 0.463 121.046 120.570 0.022 0.000 2.556 121 I HA -0.098 4.072 4.170 -0.000 0.000 0.251 121 I C 0.578 176.705 176.117 0.016 0.000 1.105 121 I CA 1.038 62.350 61.300 0.020 0.000 1.436 121 I CB -0.525 37.487 38.000 0.020 0.000 1.139 121 I HN -0.056 nan 8.210 nan 0.000 0.438 122 D N 1.617 122.025 120.400 0.014 0.000 2.504 122 D HA 0.021 4.661 4.640 -0.000 0.000 0.243 122 D C 0.918 177.224 176.300 0.010 0.000 1.203 122 D CA 0.222 54.228 54.000 0.011 0.000 0.847 122 D CB -0.210 40.597 40.800 0.010 0.000 0.973 122 D HN 0.552 nan 8.370 nan 0.000 0.490 123 Q N -1.311 118.496 119.800 0.011 0.000 2.063 123 Q HA 0.219 4.559 4.340 -0.000 0.000 0.258 123 Q C -0.746 175.260 176.000 0.010 0.000 0.855 123 Q CA -0.213 55.596 55.803 0.009 0.000 1.057 123 Q CB 0.274 29.017 28.738 0.008 0.000 1.267 123 Q HN -0.161 nan 8.270 nan 0.000 0.419 124 D N -0.401 120.006 120.400 0.011 0.000 2.335 124 D HA 0.108 4.748 4.640 -0.000 0.000 0.284 124 D C 1.380 177.685 176.300 0.010 0.000 1.096 124 D CA -0.297 53.710 54.000 0.011 0.000 0.844 124 D CB 0.507 41.316 40.800 0.015 0.000 1.454 124 D HN -0.025 nan 8.370 nan 0.000 0.526 125 R N 0.555 121.061 120.500 0.009 0.000 2.276 125 R HA 0.289 4.629 4.340 -0.000 0.000 0.203 125 R C 1.184 177.488 176.300 0.006 0.000 1.017 125 R CA 0.657 56.762 56.100 0.008 0.000 1.010 125 R CB 0.256 30.561 30.300 0.008 0.000 0.900 125 R HN 0.204 nan 8.270 nan 0.000 0.469 126 A N -0.280 122.544 122.820 0.006 0.000 2.074 126 A HA 0.289 4.609 4.320 -0.000 0.000 0.200 126 A C 1.611 179.197 177.584 0.005 0.000 1.335 126 A CA 0.428 52.468 52.037 0.005 0.000 0.922 126 A CB 0.185 19.188 19.000 0.005 0.000 0.972 126 A HN 0.143 nan 8.150 nan 0.000 0.475 127 A N 1.225 124.048 122.820 0.005 0.000 2.236 127 A HA 0.232 4.552 4.320 -0.000 0.000 0.214 127 A C 0.788 178.375 177.584 0.005 0.000 1.287 127 A CA 0.899 52.939 52.037 0.005 0.000 0.909 127 A CB -0.789 18.215 19.000 0.006 0.000 0.839 127 A HN 0.503 nan 8.150 nan 0.000 0.486 128 E N -0.507 119.695 120.200 0.004 0.000 2.296 128 E HA 0.118 4.468 4.350 -0.000 0.000 0.196 128 E C 0.519 177.121 176.600 0.003 0.000 1.143 128 E CA -0.489 55.914 56.400 0.004 0.000 1.145 128 E CB -0.532 29.170 29.700 0.004 0.000 1.215 128 E HN 0.204 nan 8.360 nan 0.000 0.447 129 R N 1.561 122.062 120.500 0.002 0.000 3.491 129 R HA 0.139 4.479 4.340 -0.000 0.000 0.186 129 R C 0.125 176.426 176.300 0.001 0.000 1.737 129 R CA 0.411 56.512 56.100 0.002 0.000 1.218 129 R CB -1.108 29.192 30.300 0.001 0.000 1.301 129 R HN 0.300 nan 8.270 nan 0.000 0.703 130 A N 2.018 124.839 122.820 0.002 0.000 2.535 130 A HA 0.462 4.782 4.320 -0.000 0.000 0.273 130 A C 0.557 178.142 177.584 0.001 0.000 1.267 130 A CA 0.087 52.124 52.037 0.001 0.000 0.940 130 A CB 0.152 19.153 19.000 0.002 0.000 1.101 130 A HN 0.597 nan 8.150 nan 0.000 0.521 131 A N 1.131 123.952 122.820 0.001 0.000 2.561 131 A HA 0.235 4.555 4.320 -0.000 0.000 0.251 131 A C 0.382 177.966 177.584 0.001 0.000 1.062 131 A CA 0.106 52.144 52.037 0.001 0.000 0.761 131 A CB -0.352 18.648 19.000 0.001 0.000 0.986 131 A HN 0.450 nan 8.150 nan 0.000 0.510 132 K N 2.653 123.053 120.400 0.001 0.000 1.981 132 K HA -0.026 4.294 4.320 -0.000 0.000 0.220 132 K C 0.332 176.932 176.600 0.000 0.000 1.176 132 K CA 0.220 56.507 56.287 0.000 0.000 1.181 132 K CB 0.056 32.556 32.500 0.000 0.000 1.218 132 K HN 0.721 nan 8.250 nan 0.000 0.260 133 E N 1.937 122.137 120.200 -0.000 0.000 2.428 133 E HA -0.100 4.250 4.350 -0.000 0.000 0.199 133 E C -0.209 176.391 176.600 -0.000 0.000 1.172 133 E CA 0.458 56.858 56.400 -0.000 0.000 0.941 133 E CB -0.104 29.596 29.700 -0.001 0.000 1.001 133 E HN 0.362 nan 8.360 nan 0.000 0.501 134 E N -1.723 118.476 120.200 -0.000 0.000 2.428 134 E HA 0.724 5.074 4.350 -0.000 0.000 0.259 134 E C 0.283 176.883 176.600 -0.000 0.000 0.930 134 E CA 0.071 56.471 56.400 -0.000 0.000 0.823 134 E CB 0.916 30.616 29.700 -0.000 0.000 1.403 134 E HN -0.056 nan 8.360 nan 0.000 0.415 135 A N -0.192 122.628 122.820 -0.000 0.000 1.452 135 A HA -0.334 3.986 4.320 -0.000 0.000 0.309 135 A C 1.179 178.763 177.584 -0.000 0.000 2.021 135 A CA 1.876 53.913 52.037 -0.000 0.000 1.085 135 A CB -1.928 17.072 19.000 0.000 0.000 1.466 135 A HN 0.533 nan 8.150 nan 0.000 0.717 136 Q N 0.327 120.127 119.800 -0.000 0.000 2.823 136 Q HA 0.373 4.713 4.340 -0.000 0.000 0.426 136 Q C -0.040 175.960 176.000 -0.000 0.000 1.118 136 Q CA 0.698 56.501 55.803 -0.000 0.000 0.461 136 Q CB -0.133 28.605 28.738 -0.000 0.000 5.137 136 Q HN 0.503 nan 8.270 nan 0.000 0.311 137 K N 1.062 121.462 120.400 -0.000 0.000 1.916 137 K HA 0.292 4.612 4.320 -0.000 0.000 0.229 137 K C -0.786 175.814 176.600 -0.001 0.000 1.141 137 K CA 0.667 56.954 56.287 -0.000 0.000 1.235 137 K CB -1.630 30.870 32.500 -0.000 0.000 1.022 137 K HN 0.468 nan 8.250 nan 0.000 0.309 138 A N 0.000 122.820 122.820 -0.001 0.000 2.254 138 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 138 A CA 0.000 nan 52.037 nan 0.000 0.836 138 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486