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 3pyr_1_P DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDKDRAAERA AKEEVQK 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 N N 2.633 121.335 118.700 0.003 0.000 2.874 2 N HA 0.126 4.866 4.740 -0.000 0.000 0.316 2 N C 0.109 175.621 175.510 0.003 0.000 1.205 2 N CA 0.387 53.439 53.050 0.003 0.000 1.180 2 N CB -0.183 38.306 38.487 0.003 0.000 1.450 2 N HN 0.375 nan 8.380 nan 0.000 0.528 3 R N -1.201 119.301 120.500 0.004 0.000 2.433 3 R HA 0.094 4.434 4.340 -0.000 0.000 0.322 3 R C 1.533 177.836 176.300 0.005 0.000 0.808 3 R CA 0.034 56.136 56.100 0.004 0.000 1.046 3 R CB -0.343 29.959 30.300 0.003 0.000 1.740 3 R HN 0.329 nan 8.270 nan 0.000 0.490 4 G N 1.392 110.195 108.800 0.006 0.000 2.596 4 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.223 4 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.223 4 G C 1.347 176.252 174.900 0.009 0.000 1.120 4 G CA 1.675 46.779 45.100 0.007 0.000 0.752 4 G HN 0.389 nan 8.290 nan 0.000 0.596 5 A N 0.471 123.296 122.820 0.009 0.000 1.825 5 A HA 0.137 4.457 4.320 -0.000 0.000 0.214 5 A C 2.376 179.965 177.584 0.008 0.000 1.206 5 A CA 1.757 53.801 52.037 0.011 0.000 0.609 5 A CB -0.773 18.233 19.000 0.010 0.000 0.851 5 A HN 0.668 nan 8.150 nan 0.000 0.445 6 L N 0.112 121.338 121.223 0.005 0.000 2.089 6 L HA -0.200 4.140 4.340 -0.000 0.000 0.213 6 L C 2.099 178.969 176.870 0.001 0.000 1.079 6 L CA 1.715 56.555 54.840 0.001 0.000 0.758 6 L CB -0.495 41.564 42.059 0.000 0.000 0.891 6 L HN 0.412 nan 8.230 nan 0.000 0.433 7 I N -0.271 120.301 120.570 0.004 0.000 2.099 7 I HA -0.330 3.840 4.170 -0.000 0.000 0.239 7 I C 2.516 178.637 176.117 0.007 0.000 1.066 7 I CA 1.620 62.923 61.300 0.005 0.000 1.324 7 I CB -1.146 36.858 38.000 0.007 0.000 1.037 7 I HN 0.347 nan 8.210 nan 0.000 0.401 8 K N 0.549 120.955 120.400 0.011 0.000 2.074 8 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 8 K C 2.147 178.753 176.600 0.010 0.000 1.048 8 K CA 1.206 57.503 56.287 0.017 0.000 0.926 8 K CB -0.195 32.320 32.500 0.026 0.000 0.713 8 K HN 0.285 nan 8.250 nan 0.000 0.444 9 L N 0.331 121.554 121.223 0.000 0.000 2.201 9 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 9 L C 2.159 179.006 176.870 -0.038 0.000 1.105 9 L CA 0.518 55.344 54.840 -0.023 0.000 0.775 9 L CB -0.253 41.796 42.059 -0.016 0.000 0.913 9 L HN 0.028 nan 8.230 nan 0.000 0.440 10 V N -0.197 119.707 119.914 -0.018 0.000 2.295 10 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 10 V C 2.322 178.414 176.094 -0.003 0.000 1.049 10 V CA 1.695 63.987 62.300 -0.013 0.000 1.024 10 V CB -0.354 31.468 31.823 -0.002 0.000 0.648 10 V HN 0.370 nan 8.190 nan 0.000 0.447 11 E N 0.445 120.649 120.200 0.007 0.000 2.219 11 E HA -0.129 4.221 4.350 -0.000 0.000 0.198 11 E C 1.415 178.029 176.600 0.024 0.000 0.998 11 E CA 0.889 57.310 56.400 0.035 0.000 0.818 11 E CB -0.243 29.465 29.700 0.014 0.000 0.741 11 E HN 0.454 nan 8.360 nan 0.000 0.477 12 S N 0.890 116.537 115.700 -0.088 0.000 4.139 12 S HA 0.070 4.540 4.470 -0.000 0.000 0.215 12 S C 0.821 175.307 174.600 -0.190 0.000 1.390 12 S CA -0.190 57.836 58.200 -0.290 0.000 0.885 12 S CB -0.222 62.710 63.200 -0.446 0.000 1.560 12 S HN 0.284 nan 8.310 nan 0.000 0.449 13 R N -0.276 120.218 120.500 -0.009 0.000 2.397 13 R HA 0.151 4.491 4.340 -0.000 0.000 0.241 13 R C 0.119 176.371 176.300 -0.080 0.000 0.914 13 R CA 0.046 56.108 56.100 -0.062 0.000 1.071 13 R CB -0.320 29.942 30.300 -0.063 0.000 1.116 13 R HN 0.349 nan 8.270 nan 0.000 0.524 14 Y N 2.372 122.529 120.300 -0.239 0.000 2.619 14 Y HA 0.004 4.554 4.550 -0.000 0.000 0.308 14 Y C 1.383 177.193 175.900 -0.151 0.000 1.192 14 Y CA -0.613 57.400 58.100 -0.145 0.000 1.319 14 Y CB -0.651 37.773 38.460 -0.060 0.000 1.030 14 Y HN -0.031 nan 8.280 nan 0.000 0.517 15 V N -0.710 119.121 119.914 -0.138 0.000 3.287 15 V HA 0.329 4.449 4.120 -0.000 0.000 0.306 15 V C 0.320 176.480 176.094 0.110 0.000 1.103 15 V CA -1.011 61.209 62.300 -0.132 0.000 1.159 15 V CB 0.975 32.670 31.823 -0.213 0.000 1.036 15 V HN 0.112 nan 8.190 nan 0.000 0.487 16 R N 0.605 121.298 120.500 0.321 0.000 2.626 16 R HA 0.477 4.817 4.340 -0.000 0.000 0.274 16 R C 0.080 176.513 176.300 0.222 0.000 1.031 16 R CA 0.138 56.382 56.100 0.240 0.000 0.898 16 R CB 1.553 31.986 30.300 0.222 0.000 1.222 16 R HN 0.957 nan 8.270 nan 0.000 0.455 17 T N -0.666 113.959 114.554 0.119 0.000 3.003 17 T HA -0.030 4.320 4.350 -0.000 0.000 0.261 17 T C 0.722 175.455 174.700 0.054 0.000 1.003 17 T CA 0.501 62.655 62.100 0.090 0.000 0.917 17 T CB 0.214 69.122 68.868 0.066 0.000 1.084 17 T HN 0.588 nan 8.240 nan 0.000 0.522 18 D N 1.358 121.785 120.400 0.044 0.000 2.351 18 D HA -0.052 4.588 4.640 -0.000 0.000 0.216 18 D C 0.571 176.873 176.300 0.004 0.000 0.968 18 D CA 0.310 54.322 54.000 0.020 0.000 0.899 18 D CB -0.422 40.388 40.800 0.016 0.000 0.907 18 D HN 0.435 nan 8.370 nan 0.000 0.514 19 L N 1.161 122.388 121.223 0.006 0.000 2.349 19 L HA 0.356 4.696 4.340 -0.000 0.000 0.275 19 L C -1.968 174.901 176.870 -0.001 0.000 1.115 19 L CA -1.924 52.901 54.840 -0.025 0.000 0.820 19 L CB 0.408 42.445 42.059 -0.037 0.000 1.135 19 L HN -0.221 nan 8.230 nan 0.000 0.445 20 P HA 0.206 nan 4.420 nan 0.000 0.276 20 P C -0.847 176.542 177.300 0.148 0.000 1.252 20 P CA -0.721 62.388 63.100 0.016 0.000 0.802 20 P CB 0.518 32.191 31.700 -0.044 0.000 1.035 21 E N 0.541 120.828 120.200 0.145 0.000 2.392 21 E HA 0.475 4.825 4.350 -0.000 0.000 0.259 21 E C -0.610 176.208 176.600 0.363 0.000 1.108 21 E CA -0.138 56.374 56.400 0.186 0.000 0.916 21 E CB 0.186 29.924 29.700 0.064 0.000 0.989 21 E HN 0.457 nan 8.360 nan 0.000 0.432 22 F N -2.097 117.792 119.950 -0.102 0.000 2.684 22 F HA 0.403 4.930 4.527 -0.000 0.000 0.329 22 F C -1.168 174.576 175.800 -0.093 0.000 1.094 22 F CA -1.203 56.736 58.000 -0.101 0.000 1.116 22 F CB 0.847 39.763 39.000 -0.141 0.000 1.366 22 F HN 0.149 nan 8.300 nan 0.000 0.567 23 R N 3.171 123.624 120.500 -0.079 0.000 2.664 23 R HA 0.580 4.920 4.340 -0.000 0.000 0.286 23 R C -2.721 173.545 176.300 -0.057 0.000 0.967 23 R CA -2.102 53.917 56.100 -0.134 0.000 0.933 23 R CB 1.783 32.032 30.300 -0.084 0.000 1.146 23 R HN 0.319 nan 8.270 nan 0.000 0.468 24 P HA -0.134 nan 4.420 nan 0.000 0.266 24 P C 0.467 177.758 177.300 -0.014 0.000 1.180 24 P CA 0.945 64.021 63.100 -0.041 0.000 0.765 24 P CB 0.376 32.036 31.700 -0.068 0.000 0.806 25 G N 1.020 109.813 108.800 -0.010 0.000 2.130 25 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.216 25 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.216 25 G C -0.777 174.137 174.900 0.022 0.000 0.999 25 G CA 0.073 45.172 45.100 -0.002 0.000 0.686 25 G HN 0.830 nan 8.290 nan 0.000 0.515 26 D N -0.406 120.019 120.400 0.042 0.000 2.890 26 D HA 0.543 5.183 4.640 -0.000 0.000 0.233 26 D C 0.061 176.401 176.300 0.067 0.000 1.306 26 D CA -0.001 54.030 54.000 0.051 0.000 0.929 26 D CB 0.939 41.772 40.800 0.055 0.000 1.512 26 D HN 0.213 nan 8.370 nan 0.000 0.568 27 T N 0.517 115.100 114.554 0.047 0.000 2.906 27 T HA 0.416 4.766 4.350 -0.000 0.000 0.320 27 T C -0.275 174.452 174.700 0.045 0.000 1.088 27 T CA 0.030 62.160 62.100 0.048 0.000 1.120 27 T CB 0.386 69.270 68.868 0.026 0.000 1.000 27 T HN 0.753 nan 8.240 nan 0.000 0.550 28 V N 5.679 125.625 119.914 0.052 0.000 2.966 28 V HA 0.610 4.730 4.120 -0.000 0.000 0.288 28 V C -1.382 174.743 176.094 0.051 0.000 1.380 28 V CA -0.935 61.372 62.300 0.011 0.000 0.966 28 V CB 2.054 33.844 31.823 -0.055 0.000 1.115 28 V HN 1.171 nan 8.190 nan 0.000 0.436 29 R N 5.263 125.771 120.500 0.012 0.000 2.437 29 R HA 0.867 5.207 4.340 -0.000 0.000 0.310 29 R C -0.939 175.362 176.300 0.001 0.000 0.955 29 R CA -0.494 55.635 56.100 0.049 0.000 0.851 29 R CB 1.970 32.285 30.300 0.026 0.000 1.161 29 R HN 1.210 nan 8.270 nan 0.000 0.446 30 V N 0.107 120.033 119.914 0.020 0.000 2.513 30 V HA 0.551 4.670 4.120 -0.000 0.000 0.299 30 V C -0.312 175.759 176.094 -0.039 0.000 1.035 30 V CA -0.723 61.520 62.300 -0.094 0.000 0.889 30 V CB 1.893 33.528 31.823 -0.314 0.000 0.988 30 V HN 0.808 nan 8.190 nan 0.000 0.440 31 S N 4.558 120.240 115.700 -0.030 0.000 2.452 31 S HA 0.543 5.013 4.470 -0.000 0.000 0.284 31 S C -0.877 173.758 174.600 0.060 0.000 1.171 31 S CA -0.150 58.062 58.200 0.019 0.000 1.064 31 S CB 0.368 63.571 63.200 0.005 0.000 0.967 31 S HN 0.805 nan 8.310 nan 0.000 0.484 32 Y N 2.617 122.865 120.300 -0.087 0.000 2.352 32 Y HA 0.310 4.860 4.550 0.000 0.000 0.339 32 Y C 0.182 176.059 175.900 -0.039 0.000 0.992 32 Y CA -1.477 56.564 58.100 -0.099 0.000 1.100 32 Y CB 0.932 39.324 38.460 -0.113 0.000 1.192 32 Y HN 0.509 nan 8.280 nan 0.000 0.458 33 K N 5.407 125.546 120.400 -0.436 0.000 2.146 33 K HA 0.191 4.511 4.320 -0.000 0.000 0.220 33 K C -0.736 175.625 176.600 -0.398 0.000 1.227 33 K CA -0.025 56.056 56.287 -0.343 0.000 1.185 33 K CB -0.385 31.946 32.500 -0.282 0.000 1.333 33 K HN 0.309 nan 8.250 nan 0.000 0.242 34 V N 3.171 122.959 119.914 -0.211 0.000 2.583 34 V HA 0.041 4.161 4.120 -0.000 0.000 0.287 34 V C 0.352 176.409 176.094 -0.061 0.000 1.051 34 V CA -0.574 61.668 62.300 -0.097 0.000 1.010 34 V CB 0.816 32.660 31.823 0.035 0.000 0.988 34 V HN 0.554 nan 8.190 nan 0.000 0.478 35 K N 3.037 123.410 120.400 -0.044 0.000 2.211 35 K HA 0.580 4.900 4.320 -0.000 0.000 0.275 35 K C -0.151 176.447 176.600 -0.003 0.000 1.024 35 K CA -0.596 55.676 56.287 -0.026 0.000 0.887 35 K CB 1.969 34.454 32.500 -0.026 0.000 1.084 35 K HN 0.513 nan 8.250 nan 0.000 0.463 36 E N 2.624 122.824 120.200 -0.001 0.000 4.452 36 E HA 0.152 4.502 4.350 -0.000 0.000 0.538 36 E C 1.663 178.267 176.600 0.007 0.000 0.919 36 E CA 0.947 57.351 56.400 0.008 0.000 3.456 36 E CB -0.406 29.299 29.700 0.008 0.000 2.092 36 E HN 0.750 nan 8.360 nan 0.000 0.530 37 G N -0.202 108.603 108.800 0.008 0.000 2.469 37 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 37 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 37 G C 0.934 175.837 174.900 0.004 0.000 1.136 37 G CA 1.772 46.877 45.100 0.007 0.000 0.759 37 G HN 0.546 nan 8.290 nan 0.000 0.562 38 N N -1.308 117.394 118.700 0.002 0.000 1.910 38 N HA -0.013 4.727 4.740 -0.000 0.000 0.254 38 N C 0.903 176.411 175.510 -0.004 0.000 1.331 38 N CA 0.183 53.233 53.050 -0.001 0.000 0.775 38 N CB 0.238 38.725 38.487 0.000 0.000 1.288 38 N HN 0.544 nan 8.380 nan 0.000 0.522 39 R N 0.718 121.216 120.500 -0.004 0.000 2.527 39 R HA 0.692 5.032 4.340 -0.000 0.000 0.236 39 R C -0.680 175.612 176.300 -0.012 0.000 1.257 39 R CA -0.144 55.952 56.100 -0.007 0.000 1.088 39 R CB -0.245 30.053 30.300 -0.004 0.000 1.396 39 R HN -0.152 nan 8.270 nan 0.000 0.571 40 T N -0.246 114.299 114.554 -0.015 0.000 2.893 40 T HA 0.525 4.875 4.350 -0.000 0.000 0.291 40 T C -0.751 173.936 174.700 -0.021 0.000 1.028 40 T CA -0.837 61.247 62.100 -0.025 0.000 0.995 40 T CB 1.607 70.455 68.868 -0.034 0.000 1.051 40 T HN 0.364 nan 8.240 nan 0.000 0.470 41 R N 1.122 121.607 120.500 -0.024 0.000 2.810 41 R HA 0.601 4.941 4.340 -0.000 0.000 0.266 41 R C -1.486 174.804 176.300 -0.017 0.000 1.061 41 R CA -0.910 55.183 56.100 -0.012 0.000 0.943 41 R CB 1.472 31.773 30.300 0.003 0.000 1.237 41 R HN 0.766 nan 8.270 nan 0.000 0.459 42 I N -0.410 120.160 120.570 0.000 0.000 2.502 42 I HA 0.418 4.588 4.170 -0.000 0.000 0.276 42 I C -0.068 176.076 176.117 0.044 0.000 1.057 42 I CA -0.666 60.641 61.300 0.011 0.000 1.163 42 I CB 1.569 39.572 38.000 0.004 0.000 1.288 42 I HN 0.274 nan 8.210 nan 0.000 0.479 43 Q N 3.970 123.817 119.800 0.078 0.000 2.297 43 Q HA 0.164 4.504 4.340 -0.000 0.000 0.267 43 Q C -0.853 175.229 176.000 0.137 0.000 1.006 43 Q CA -0.078 55.791 55.803 0.110 0.000 0.896 43 Q CB 0.962 29.788 28.738 0.147 0.000 1.186 43 Q HN 0.609 nan 8.270 nan 0.000 0.392 44 D N 2.850 123.316 120.400 0.110 0.000 2.294 44 D HA 0.323 4.963 4.640 -0.000 0.000 0.250 44 D C -1.321 175.092 176.300 0.188 0.000 1.058 44 D CA 0.081 54.149 54.000 0.113 0.000 0.950 44 D CB 0.668 41.500 40.800 0.054 0.000 1.158 44 D HN 0.442 nan 8.370 nan 0.000 0.453 45 F N 1.063 121.024 119.950 0.018 0.000 3.034 45 F HA 0.180 4.707 4.527 -0.000 0.000 0.371 45 F C -0.697 175.127 175.800 0.039 0.000 1.233 45 F CA -0.791 57.236 58.000 0.045 0.000 1.134 45 F CB 1.183 40.255 39.000 0.120 0.000 1.495 45 F HN 0.072 nan 8.300 nan 0.000 0.563 46 E N 3.858 123.966 120.200 -0.152 0.000 2.167 46 E HA 0.697 5.047 4.350 -0.000 0.000 0.284 46 E C -0.168 176.344 176.600 -0.147 0.000 1.016 46 E CA -0.093 56.258 56.400 -0.083 0.000 0.817 46 E CB 1.228 30.875 29.700 -0.088 0.000 1.080 46 E HN 0.837 nan 8.360 nan 0.000 0.397 47 G N 2.819 111.629 108.800 0.017 0.000 2.451 47 G HA2 0.331 4.291 3.960 -0.000 0.000 0.292 47 G HA3 0.331 4.291 3.960 -0.000 0.000 0.292 47 G C -1.372 173.589 174.900 0.102 0.000 1.427 47 G CA -0.972 44.148 45.100 0.033 0.000 0.792 47 G HN 0.425 nan 8.290 nan 0.000 0.498 48 I N 0.399 121.012 120.570 0.073 0.000 2.529 48 I HA 0.363 4.533 4.170 -0.000 0.000 0.284 48 I C 0.875 177.057 176.117 0.108 0.000 1.082 48 I CA -0.524 60.817 61.300 0.068 0.000 1.406 48 I CB 1.609 39.617 38.000 0.014 0.000 1.405 48 I HN 0.278 nan 8.210 nan 0.000 0.548 49 V N 7.386 127.378 119.914 0.130 0.000 2.432 49 V HA 0.186 4.306 4.120 -0.000 0.000 0.271 49 V C 0.634 176.747 176.094 0.032 0.000 1.046 49 V CA 0.298 62.695 62.300 0.163 0.000 0.945 49 V CB 0.720 32.704 31.823 0.268 0.000 0.992 49 V HN 0.681 nan 8.190 nan 0.000 0.471 50 I N 5.905 126.458 120.570 -0.028 0.000 2.927 50 I HA 0.340 4.510 4.170 -0.000 0.000 0.268 50 I C 1.150 177.128 176.117 -0.232 0.000 1.153 50 I CA 0.771 61.961 61.300 -0.184 0.000 1.459 50 I CB -0.070 37.774 38.000 -0.259 0.000 1.149 50 I HN 0.669 nan 8.210 nan 0.000 0.443 51 R N 1.163 121.587 120.500 -0.127 0.000 2.621 51 R HA 0.571 4.911 4.340 -0.000 0.000 0.284 51 R C -1.766 174.545 176.300 0.017 0.000 0.998 51 R CA -0.488 55.546 56.100 -0.109 0.000 0.895 51 R CB 1.584 31.806 30.300 -0.130 0.000 1.195 51 R HN 0.007 nan 8.270 nan 0.000 0.450 52 I N 4.517 125.081 120.570 -0.011 0.000 2.410 52 I HA 0.349 4.519 4.170 -0.000 0.000 0.286 52 I C 0.128 176.250 176.117 0.008 0.000 1.009 52 I CA -0.696 60.611 61.300 0.012 0.000 1.111 52 I CB 1.857 39.781 38.000 -0.127 0.000 1.262 52 I HN 0.491 nan 8.210 nan 0.000 0.443 53 R N 7.478 128.004 120.500 0.044 0.000 3.070 53 R HA 0.354 4.694 4.340 -0.000 0.000 0.252 53 R C -0.332 175.987 176.300 0.032 0.000 1.370 53 R CA -0.636 55.482 56.100 0.030 0.000 1.482 53 R CB 0.227 30.542 30.300 0.025 0.000 1.220 53 R HN 0.598 nan 8.270 nan 0.000 0.622 54 R N 1.755 122.267 120.500 0.020 0.000 2.570 54 R HA -0.020 4.320 4.340 -0.000 0.000 0.277 54 R C 0.105 176.425 176.300 0.034 0.000 1.039 54 R CA 0.251 56.369 56.100 0.029 0.000 1.065 54 R CB 0.325 30.633 30.300 0.013 0.000 0.964 54 R HN 0.414 nan 8.270 nan 0.000 0.428 55 N N 0.642 119.372 118.700 0.049 0.000 2.600 55 N HA 0.096 4.836 4.740 -0.000 0.000 0.246 55 N C -0.033 175.518 175.510 0.068 0.000 1.454 55 N CA 0.805 53.880 53.050 0.043 0.000 1.120 55 N CB 0.431 38.931 38.487 0.021 0.000 1.478 55 N HN 0.837 nan 8.380 nan 0.000 0.541 56 G N 1.170 110.024 108.800 0.090 0.000 2.561 56 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.289 56 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.289 56 G C 0.410 175.437 174.900 0.211 0.000 1.169 56 G CA 0.112 45.288 45.100 0.126 0.000 0.980 56 G HN 0.439 nan 8.290 nan 0.000 0.550 57 F N 3.459 123.413 119.950 0.006 0.000 2.378 57 F HA 0.166 4.693 4.527 -0.000 0.000 0.290 57 F C 2.115 177.961 175.800 0.077 0.000 1.282 57 F CA 1.145 59.132 58.000 -0.023 0.000 1.278 57 F CB 0.074 39.023 39.000 -0.085 0.000 1.364 57 F HN 1.075 nan 8.300 nan 0.000 0.514 58 N N 0.250 118.429 118.700 -0.868 0.000 2.639 58 N HA -0.308 4.432 4.740 -0.000 0.000 0.247 58 N C -0.203 175.223 175.510 -0.140 0.000 1.113 58 N CA 0.437 53.127 53.050 -0.600 0.000 0.740 58 N CB -2.192 35.921 38.487 -0.623 0.000 1.032 58 N HN 0.536 nan 8.380 nan 0.000 0.547 59 T N 0.776 115.356 114.554 0.044 0.000 2.738 59 T HA 0.214 4.564 4.350 -0.000 0.000 0.293 59 T C 0.922 175.701 174.700 0.131 0.000 0.913 59 T CA 0.334 62.489 62.100 0.091 0.000 1.103 59 T CB 0.700 69.651 68.868 0.139 0.000 0.880 59 T HN 0.397 nan 8.240 nan 0.000 0.526 60 T N 2.897 117.504 114.554 0.088 0.000 2.852 60 T HA 0.789 5.139 4.350 -0.000 0.000 0.281 60 T C -0.309 174.531 174.700 0.233 0.000 0.993 60 T CA -0.829 61.334 62.100 0.104 0.000 0.933 60 T CB 0.852 69.693 68.868 -0.046 0.000 1.187 60 T HN 0.792 nan 8.240 nan 0.000 0.559 61 F N -2.084 117.878 119.950 0.021 0.000 2.719 61 F HA 0.686 5.213 4.527 -0.000 0.000 0.309 61 F C -0.784 174.999 175.800 -0.028 0.000 1.138 61 F CA -0.948 57.066 58.000 0.023 0.000 0.943 61 F CB 1.271 40.347 39.000 0.127 0.000 1.304 61 F HN 0.931 nan 8.300 nan 0.000 0.445 62 T N -0.082 114.467 114.554 -0.008 0.000 2.907 62 T HA 0.854 5.204 4.350 -0.000 0.000 0.292 62 T C -1.702 172.996 174.700 -0.004 0.000 1.043 62 T CA -0.780 61.197 62.100 -0.205 0.000 1.003 62 T CB 1.779 70.538 68.868 -0.182 0.000 1.084 62 T HN 0.906 nan 8.240 nan 0.000 0.483 63 V N 2.093 121.956 119.914 -0.085 0.000 2.638 63 V HA 0.683 4.803 4.120 -0.000 0.000 0.306 63 V C -0.203 176.002 176.094 0.185 0.000 1.052 63 V CA -1.004 61.386 62.300 0.150 0.000 0.885 63 V CB 1.879 33.928 31.823 0.376 0.000 0.999 63 V HN 1.070 nan 8.190 nan 0.000 0.424 64 R N 3.897 124.487 120.500 0.149 0.000 2.637 64 R HA 0.814 5.154 4.340 -0.000 0.000 0.291 64 R C -0.947 175.389 176.300 0.060 0.000 0.963 64 R CA -0.643 55.518 56.100 0.102 0.000 0.901 64 R CB 1.806 32.119 30.300 0.021 0.000 1.160 64 R HN 0.908 nan 8.270 nan 0.000 0.457 65 K N 1.057 121.459 120.400 0.004 0.000 2.551 65 K HA 0.338 4.658 4.320 -0.000 0.000 0.269 65 K C -1.596 174.954 176.600 -0.084 0.000 0.949 65 K CA -1.008 55.227 56.287 -0.088 0.000 0.849 65 K CB 1.921 34.270 32.500 -0.252 0.000 1.411 65 K HN 0.224 nan 8.250 nan 0.000 0.432 66 V N 1.381 121.251 119.914 -0.073 0.000 2.546 66 V HA 0.375 4.495 4.120 -0.000 0.000 0.284 66 V C -0.319 175.724 176.094 -0.086 0.000 1.050 66 V CA -0.290 61.980 62.300 -0.051 0.000 0.981 66 V CB 1.228 33.042 31.823 -0.015 0.000 0.990 66 V HN 0.814 nan 8.190 nan 0.000 0.474 67 S N 4.741 120.391 115.700 -0.084 0.000 2.383 67 S HA 0.451 4.921 4.470 -0.000 0.000 0.196 67 S C -0.565 173.989 174.600 -0.077 0.000 1.364 67 S CA -0.433 57.647 58.200 -0.199 0.000 1.212 67 S CB -0.231 62.789 63.200 -0.300 0.000 1.171 67 S HN 0.758 nan 8.310 nan 0.000 0.456 68 Y N 1.673 121.958 120.300 -0.025 0.000 3.233 68 Y HA -0.309 4.241 4.550 -0.000 0.000 0.201 68 Y C 1.451 177.345 175.900 -0.010 0.000 1.486 68 Y CA 0.289 58.380 58.100 -0.015 0.000 1.326 68 Y CB -1.616 36.837 38.460 -0.011 0.000 1.460 68 Y HN 1.145 nan 8.280 nan 0.000 0.512 69 G N -1.280 107.601 108.800 0.135 0.000 2.234 69 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 69 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 69 G C -0.078 174.852 174.900 0.050 0.000 0.987 69 G CA 0.146 45.290 45.100 0.073 0.000 0.625 69 G HN 0.528 nan 8.290 nan 0.000 0.532 70 V N 1.116 121.058 119.914 0.048 0.000 2.483 70 V HA 0.747 4.867 4.120 -0.000 0.000 0.295 70 V C 1.042 177.138 176.094 0.003 0.000 1.035 70 V CA -0.146 62.168 62.300 0.023 0.000 0.896 70 V CB 1.636 33.472 31.823 0.022 0.000 0.986 70 V HN 0.744 nan 8.190 nan 0.000 0.447 71 G N 3.019 111.822 108.800 0.004 0.000 2.415 71 G HA2 0.551 4.511 3.960 -0.000 0.000 0.269 71 G HA3 0.551 4.511 3.960 -0.000 0.000 0.269 71 G C -0.904 173.999 174.900 0.005 0.000 1.209 71 G CA -0.189 44.910 45.100 -0.001 0.000 0.835 71 G HN 0.575 nan 8.290 nan 0.000 0.534 72 V N 1.642 121.564 119.914 0.014 0.000 2.925 72 V HA 0.530 4.650 4.120 -0.000 0.000 0.311 72 V C -0.625 175.533 176.094 0.106 0.000 1.104 72 V CA -0.862 61.470 62.300 0.053 0.000 0.954 72 V CB 2.259 34.123 31.823 0.070 0.000 1.022 72 V HN 0.877 nan 8.190 nan 0.000 0.427 73 E N 2.834 123.071 120.200 0.063 0.000 2.263 73 E HA 0.579 4.929 4.350 -0.000 0.000 0.268 73 E C -1.162 175.331 176.600 -0.178 0.000 0.884 73 E CA -0.837 55.563 56.400 0.000 0.000 0.766 73 E CB 3.004 32.682 29.700 -0.036 0.000 1.196 73 E HN 0.440 nan 8.360 nan 0.000 0.416 74 R N 2.360 122.599 120.500 -0.434 0.000 2.494 74 R HA 0.466 4.806 4.340 -0.000 0.000 0.305 74 R C -0.855 174.756 176.300 -1.149 0.000 0.959 74 R CA -0.955 54.594 56.100 -0.917 0.000 0.864 74 R CB 1.257 30.616 30.300 -1.569 0.000 1.159 74 R HN 0.405 nan 8.270 nan 0.000 0.446 75 I N 4.008 123.996 120.570 -0.970 0.000 2.336 75 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 75 I C -0.571 174.934 176.117 -1.019 0.000 0.991 75 I CA 0.085 60.869 61.300 -0.860 0.000 1.227 75 I CB 0.773 38.505 38.000 -0.447 0.000 1.366 75 I HN 0.386 nan 8.210 nan 0.000 0.466 76 F N 6.787 126.247 119.950 -0.817 0.000 2.467 76 F HA 0.482 5.009 4.527 -0.000 0.000 0.336 76 F C -2.185 173.308 175.800 -0.512 0.000 1.123 76 F CA -2.504 55.023 58.000 -0.789 0.000 0.964 76 F CB 1.577 39.925 39.000 -1.088 0.000 1.136 76 F HN 0.247 nan 8.300 nan 0.000 0.447 77 P HA 0.059 nan 4.420 nan 0.000 0.271 77 P C 0.857 178.286 177.300 0.214 0.000 1.226 77 P CA 0.065 63.204 63.100 0.065 0.000 0.765 77 P CB 0.939 32.669 31.700 0.050 0.000 0.835 78 L N 3.544 124.940 121.223 0.289 0.000 1.989 78 L HA -0.202 4.138 4.340 -0.000 0.000 0.211 78 L C 0.849 177.759 176.870 0.066 0.000 1.071 78 L CA 1.864 56.864 54.840 0.267 0.000 0.749 78 L CB -0.407 41.697 42.059 0.074 0.000 0.890 78 L HN 0.567 nan 8.230 nan 0.000 0.431 79 H N -1.249 117.989 119.070 0.281 0.000 2.813 79 H HA 0.123 4.679 4.556 -0.000 0.000 0.312 79 H C 0.298 175.795 175.328 0.282 0.000 1.228 79 H CA -0.194 56.044 56.048 0.317 0.000 1.154 79 H CB -0.096 29.979 29.762 0.521 0.000 1.418 79 H HN 0.030 nan 8.280 nan 0.000 0.525 80 S N 1.540 117.407 115.700 0.278 0.000 2.481 80 S HA 0.069 4.539 4.470 -0.000 0.000 0.276 80 S C -1.301 173.420 174.600 0.202 0.000 1.247 80 S CA -1.440 56.905 58.200 0.240 0.000 1.053 80 S CB 0.678 64.024 63.200 0.243 0.000 0.925 80 S HN 0.206 nan 8.310 nan 0.000 0.491 81 P HA -0.074 nan 4.420 nan 0.000 0.220 81 P C 0.984 178.318 177.300 0.056 0.000 1.144 81 P CA 0.993 64.165 63.100 0.120 0.000 0.800 81 P CB 0.094 31.864 31.700 0.117 0.000 0.772 82 L N -1.624 119.625 121.223 0.044 0.000 2.418 82 L HA 0.043 4.383 4.340 -0.000 0.000 0.218 82 L C 1.059 177.893 176.870 -0.060 0.000 1.125 82 L CA 0.232 54.998 54.840 -0.124 0.000 0.835 82 L CB -0.479 41.355 42.059 -0.375 0.000 0.953 82 L HN -0.046 nan 8.230 nan 0.000 0.454 83 I N 0.929 121.580 120.570 0.134 0.000 2.389 83 I HA -0.067 4.103 4.170 -0.000 0.000 0.295 83 I C 1.270 177.407 176.117 0.035 0.000 1.117 83 I CA -0.172 61.205 61.300 0.127 0.000 1.317 83 I CB 0.968 39.014 38.000 0.076 0.000 1.431 83 I HN 0.158 nan 8.210 nan 0.000 0.521 84 Q N 7.032 126.837 119.800 0.009 0.000 1.917 84 Q HA -0.045 4.295 4.340 -0.000 0.000 0.205 84 Q C -0.200 175.791 176.000 -0.016 0.000 0.988 84 Q CA 1.922 57.719 55.803 -0.010 0.000 0.851 84 Q CB 0.292 29.020 28.738 -0.016 0.000 0.916 84 Q HN 0.540 nan 8.270 nan 0.000 0.424 85 K N 0.273 120.655 120.400 -0.029 0.000 2.601 85 K HA 0.346 4.666 4.320 -0.000 0.000 0.249 85 K C -1.397 175.159 176.600 -0.074 0.000 0.966 85 K CA -0.443 55.817 56.287 -0.044 0.000 0.827 85 K CB 2.041 34.520 32.500 -0.033 0.000 1.178 85 K HN 0.264 nan 8.250 nan 0.000 0.437 86 I N 3.315 123.818 120.570 -0.112 0.000 2.297 86 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 86 I C -1.240 174.771 176.117 -0.177 0.000 1.033 86 I CA -0.110 61.083 61.300 -0.179 0.000 1.253 86 I CB 0.524 38.352 38.000 -0.288 0.000 1.396 86 I HN 0.634 nan 8.210 nan 0.000 0.476 87 D N 7.708 128.027 120.400 -0.134 0.000 2.349 87 D HA 0.296 4.936 4.640 -0.000 0.000 0.232 87 D C 0.298 176.535 176.300 -0.105 0.000 1.071 87 D CA -0.327 53.612 54.000 -0.101 0.000 0.832 87 D CB 1.885 42.650 40.800 -0.058 0.000 1.086 87 D HN 0.449 nan 8.370 nan 0.000 0.504 88 I N 2.650 123.157 120.570 -0.105 0.000 3.112 88 I HA 0.065 4.235 4.170 -0.000 0.000 0.284 88 I C 0.666 176.762 176.117 -0.036 0.000 1.227 88 I CA 0.598 61.856 61.300 -0.071 0.000 1.369 88 I CB 1.201 39.175 38.000 -0.043 0.000 1.376 88 I HN 0.277 nan 8.210 nan 0.000 0.608 89 V N 3.261 123.166 119.914 -0.016 0.000 3.213 89 V HA 0.408 4.528 4.120 -0.000 0.000 0.260 89 V C -0.671 175.424 176.094 0.002 0.000 1.663 89 V CA 0.735 63.030 62.300 -0.007 0.000 1.026 89 V CB 0.039 31.858 31.823 -0.006 0.000 0.874 89 V HN 0.921 nan 8.190 nan 0.000 0.410 90 Q N 0.991 120.797 119.800 0.009 0.000 2.541 90 Q HA 0.460 4.800 4.340 -0.000 0.000 0.259 90 Q C -1.476 174.537 176.000 0.023 0.000 0.974 90 Q CA -0.307 55.504 55.803 0.014 0.000 0.955 90 Q CB 1.479 30.225 28.738 0.013 0.000 1.517 90 Q HN 0.486 nan 8.270 nan 0.000 0.412 91 R N 1.301 121.815 120.500 0.023 0.000 2.711 91 R HA 0.938 5.278 4.340 -0.000 0.000 0.284 91 R C -0.379 175.936 176.300 0.025 0.000 0.968 91 R CA -0.707 55.411 56.100 0.029 0.000 0.924 91 R CB 2.200 32.518 30.300 0.030 0.000 1.162 91 R HN 0.733 nan 8.270 nan 0.000 0.465 92 G N 0.774 109.591 108.800 0.028 0.000 2.694 92 G HA2 0.356 4.316 3.960 -0.000 0.000 0.290 92 G HA3 0.356 4.316 3.960 -0.000 0.000 0.290 92 G C -1.394 173.523 174.900 0.029 0.000 1.386 92 G CA -0.887 44.230 45.100 0.028 0.000 0.872 92 G HN 0.323 nan 8.290 nan 0.000 0.475 93 R N 0.479 120.998 120.500 0.032 0.000 2.446 93 R HA 0.440 4.780 4.340 -0.000 0.000 0.325 93 R C 1.229 177.557 176.300 0.046 0.000 0.997 93 R CA 0.920 57.040 56.100 0.034 0.000 1.010 93 R CB 0.375 30.695 30.300 0.034 0.000 0.946 93 R HN 0.597 nan 8.270 nan 0.000 0.422 94 A N 4.260 127.102 122.820 0.037 0.000 1.826 94 A HA -0.031 4.289 4.320 -0.000 0.000 0.214 94 A C 1.214 178.838 177.584 0.068 0.000 1.212 94 A CA 1.290 53.353 52.037 0.044 0.000 0.605 94 A CB -0.263 18.749 19.000 0.020 0.000 0.861 94 A HN 0.821 nan 8.150 nan 0.000 0.447 95 R N -2.119 118.409 120.500 0.047 0.000 4.016 95 R HA -0.178 4.162 4.340 -0.000 0.000 0.385 95 R C 0.089 176.424 176.300 0.057 0.000 1.158 95 R CA 1.768 57.894 56.100 0.044 0.000 1.117 95 R CB -1.686 28.640 30.300 0.042 0.000 1.635 95 R HN 0.831 nan 8.270 nan 0.000 0.560 96 R N -2.827 117.714 120.500 0.068 0.000 2.824 96 R HA 0.549 4.889 4.340 -0.000 0.000 0.267 96 R C -0.019 176.314 176.300 0.056 0.000 1.035 96 R CA 0.108 56.259 56.100 0.086 0.000 0.887 96 R CB 0.174 30.580 30.300 0.176 0.000 1.262 96 R HN 0.031 nan 8.270 nan 0.000 0.487 97 A N 2.380 125.226 122.820 0.044 0.000 1.865 97 A HA 0.259 4.579 4.320 -0.000 0.000 0.216 97 A C -0.158 177.413 177.584 -0.022 0.000 1.315 97 A CA 0.868 52.911 52.037 0.010 0.000 0.605 97 A CB -0.270 18.740 19.000 0.016 0.000 0.984 97 A HN 0.454 nan 8.150 nan 0.000 0.470 98 K N 0.339 120.738 120.400 -0.002 0.000 2.258 98 K HA 0.476 4.796 4.320 -0.000 0.000 0.284 98 K C -1.179 175.359 176.600 -0.103 0.000 1.051 98 K CA 0.031 56.250 56.287 -0.114 0.000 0.923 98 K CB 1.010 33.551 32.500 0.067 0.000 1.046 98 K HN 0.367 nan 8.250 nan 0.000 0.474 99 L N 1.249 122.260 121.223 -0.354 0.000 2.678 99 L HA 0.367 4.707 4.340 -0.000 0.000 0.250 99 L C -0.577 175.954 176.870 -0.565 0.000 1.455 99 L CA -0.369 54.269 54.840 -0.337 0.000 0.823 99 L CB -0.247 41.591 42.059 -0.367 0.000 1.107 99 L HN 0.502 nan 8.230 nan 0.000 0.514 100 Y N -0.170 120.025 120.300 -0.175 0.000 2.509 100 Y HA -0.027 4.523 4.550 -0.000 0.000 0.293 100 Y C 2.065 177.868 175.900 -0.161 0.000 1.133 100 Y CA 0.551 58.561 58.100 -0.150 0.000 1.283 100 Y CB -0.895 37.540 38.460 -0.042 0.000 1.001 100 Y HN 0.563 nan 8.280 nan 0.000 0.555 101 F N 0.668 120.717 119.950 0.165 0.000 2.346 101 F HA -0.208 4.319 4.527 0.000 0.000 0.301 101 F C 1.815 177.655 175.800 0.067 0.000 1.070 101 F CA 0.744 58.802 58.000 0.097 0.000 1.407 101 F CB -1.420 37.622 39.000 0.069 0.000 1.072 101 F HN 0.178 nan 8.300 nan 0.000 0.543 102 I N -0.313 120.014 120.570 -0.405 0.000 2.756 102 I HA -0.084 4.086 4.170 -0.000 0.000 0.262 102 I C 2.243 178.337 176.117 -0.039 0.000 1.225 102 I CA 0.924 62.100 61.300 -0.207 0.000 1.472 102 I CB -0.494 37.304 38.000 -0.337 0.000 1.094 102 I HN 0.037 nan 8.210 nan 0.000 0.454 103 R N 1.269 121.767 120.500 -0.004 0.000 2.148 103 R HA -0.020 4.319 4.340 -0.000 0.000 0.227 103 R C 1.714 178.043 176.300 0.049 0.000 1.103 103 R CA 1.351 57.470 56.100 0.031 0.000 0.983 103 R CB -0.462 29.871 30.300 0.056 0.000 0.874 103 R HN 0.519 nan 8.270 nan 0.000 0.451 104 N N 0.195 118.943 118.700 0.079 0.000 2.333 104 N HA -0.014 4.726 4.740 -0.000 0.000 0.178 104 N C 0.496 176.051 175.510 0.074 0.000 1.018 104 N CA 0.866 53.963 53.050 0.079 0.000 0.882 104 N CB 0.456 39.003 38.487 0.100 0.000 0.984 104 N HN 0.151 nan 8.380 nan 0.000 0.434 105 L N 1.547 122.824 121.223 0.090 0.000 2.678 105 L HA 0.208 4.548 4.340 -0.000 0.000 0.250 105 L C -0.380 176.528 176.870 0.064 0.000 1.455 105 L CA -0.343 54.545 54.840 0.080 0.000 0.823 105 L CB 0.640 42.761 42.059 0.103 0.000 1.107 105 L HN -0.051 nan 8.230 nan 0.000 0.514 106 S N -0.463 115.262 115.700 0.042 0.000 2.498 106 S HA 0.502 4.972 4.470 -0.000 0.000 0.314 106 S C -0.414 174.202 174.600 0.028 0.000 1.141 106 S CA -0.498 57.718 58.200 0.028 0.000 1.087 106 S CB 0.236 63.446 63.200 0.017 0.000 1.178 106 S HN 0.597 nan 8.310 nan 0.000 0.533 107 D N 2.332 122.751 120.400 0.031 0.000 3.213 107 D HA 0.162 4.802 4.640 -0.000 0.000 0.357 107 D C 0.524 176.841 176.300 0.029 0.000 1.446 107 D CA -0.902 53.115 54.000 0.028 0.000 0.893 107 D CB -0.133 40.685 40.800 0.029 0.000 1.466 107 D HN 0.356 nan 8.370 nan 0.000 0.541 108 R N 0.049 120.564 120.500 0.026 0.000 2.285 108 R HA 0.139 4.479 4.340 -0.000 0.000 0.213 108 R C 1.112 177.430 176.300 0.031 0.000 1.068 108 R CA 1.386 57.501 56.100 0.025 0.000 1.004 108 R CB -0.623 29.689 30.300 0.020 0.000 0.873 108 R HN 0.480 nan 8.270 nan 0.000 0.467 109 E N 0.282 120.505 120.200 0.038 0.000 2.208 109 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 109 E C 1.488 178.128 176.600 0.066 0.000 0.988 109 E CA 0.662 57.090 56.400 0.047 0.000 0.828 109 E CB -0.078 29.651 29.700 0.049 0.000 0.763 109 E HN 0.246 nan 8.360 nan 0.000 0.478 110 I N 1.732 122.342 120.570 0.068 0.000 2.286 110 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 110 I C 2.050 178.206 176.117 0.065 0.000 1.115 110 I CA 1.373 62.721 61.300 0.079 0.000 1.392 110 I CB -0.047 37.983 38.000 0.049 0.000 1.065 110 I HN -0.026 nan 8.210 nan 0.000 0.418 111 R N 0.284 120.812 120.500 0.045 0.000 2.066 111 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 111 R C 2.079 178.403 176.300 0.040 0.000 1.131 111 R CA 1.637 57.760 56.100 0.037 0.000 0.955 111 R CB -0.667 29.649 30.300 0.027 0.000 0.851 111 R HN 0.366 nan 8.270 nan 0.000 0.432 112 R N 1.009 121.533 120.500 0.040 0.000 2.307 112 R HA 0.032 4.372 4.340 -0.000 0.000 0.199 112 R C 1.625 177.951 176.300 0.044 0.000 1.000 112 R CA 1.163 57.284 56.100 0.035 0.000 1.023 112 R CB -0.035 30.281 30.300 0.027 0.000 0.908 112 R HN 0.022 nan 8.270 nan 0.000 0.473 113 K N 0.424 120.863 120.400 0.066 0.000 2.242 113 K HA 0.265 4.585 4.320 -0.000 0.000 0.200 113 K C 0.003 176.666 176.600 0.104 0.000 1.050 113 K CA 0.509 56.850 56.287 0.090 0.000 0.981 113 K CB 0.480 33.069 32.500 0.149 0.000 0.795 113 K HN 0.198 nan 8.250 nan 0.000 0.477 114 L N 3.568 124.847 121.223 0.094 0.000 2.353 114 L HA 0.332 4.672 4.340 -0.000 0.000 0.269 114 L C 0.124 177.024 176.870 0.050 0.000 1.085 114 L CA -0.901 53.985 54.840 0.077 0.000 0.938 114 L CB 0.728 42.827 42.059 0.066 0.000 1.312 114 L HN 0.112 nan 8.230 nan 0.000 0.429 115 R N 2.040 122.566 120.500 0.044 0.000 3.372 115 R HA 0.383 4.723 4.340 -0.000 0.000 0.245 115 R C 0.184 176.500 176.300 0.028 0.000 1.061 115 R CA -0.230 55.889 56.100 0.031 0.000 1.113 115 R CB 0.037 30.353 30.300 0.026 0.000 0.921 115 R HN 0.488 nan 8.270 nan 0.000 0.485 116 A N 1.024 123.858 122.820 0.022 0.000 2.311 116 A HA 0.163 4.483 4.320 -0.000 0.000 0.306 116 A C -0.875 176.719 177.584 0.018 0.000 1.189 116 A CA -0.670 51.379 52.037 0.020 0.000 0.791 116 A CB 0.836 19.846 19.000 0.016 0.000 1.172 116 A HN 0.511 nan 8.150 nan 0.000 0.481 117 D N 2.399 122.810 120.400 0.018 0.000 2.482 117 D HA 0.070 4.710 4.640 -0.000 0.000 0.244 117 D C 1.421 177.729 176.300 0.013 0.000 1.242 117 D CA 0.261 54.270 54.000 0.016 0.000 1.097 117 D CB 0.032 40.842 40.800 0.016 0.000 1.109 117 D HN 0.548 nan 8.370 nan 0.000 0.510 118 R N 2.196 122.703 120.500 0.012 0.000 2.139 118 R HA -0.183 4.157 4.340 -0.000 0.000 0.243 118 R C 1.978 178.284 176.300 0.009 0.000 1.145 118 R CA 1.013 57.118 56.100 0.010 0.000 0.976 118 R CB 0.009 30.314 30.300 0.009 0.000 0.866 118 R HN 0.370 nan 8.270 nan 0.000 0.449 119 K N 1.355 121.760 120.400 0.009 0.000 1.977 119 K HA -0.210 4.110 4.320 -0.000 0.000 0.218 119 K C 2.031 178.636 176.600 0.008 0.000 1.051 119 K CA 1.695 57.986 56.287 0.008 0.000 0.953 119 K CB -0.060 32.445 32.500 0.007 0.000 0.727 119 K HN 0.117 nan 8.250 nan 0.000 0.445 120 R N 0.330 120.836 120.500 0.009 0.000 2.120 120 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 120 R C 2.432 178.738 176.300 0.011 0.000 1.123 120 R CA 1.341 57.447 56.100 0.011 0.000 0.975 120 R CB -0.340 29.968 30.300 0.013 0.000 0.866 120 R HN 0.348 nan 8.270 nan 0.000 0.446 121 I N 1.036 121.612 120.570 0.011 0.000 2.163 121 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 121 I C 1.531 177.653 176.117 0.008 0.000 1.085 121 I CA 1.411 62.717 61.300 0.010 0.000 1.347 121 I CB -0.358 37.648 38.000 0.010 0.000 1.044 121 I HN 0.085 nan 8.210 nan 0.000 0.408 122 D N 1.107 121.511 120.400 0.007 0.000 2.084 122 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 122 D C 2.193 178.496 176.300 0.006 0.000 0.990 122 D CA 1.267 55.270 54.000 0.006 0.000 0.826 122 D CB -0.204 40.599 40.800 0.006 0.000 0.971 122 D HN 0.241 nan 8.370 nan 0.000 0.453 123 K N 0.313 120.717 120.400 0.006 0.000 2.103 123 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 123 K C 1.460 178.064 176.600 0.007 0.000 1.048 123 K CA 1.209 57.500 56.287 0.006 0.000 0.930 123 K CB -0.025 32.479 32.500 0.007 0.000 0.716 123 K HN 0.150 nan 8.250 nan 0.000 0.444 124 D N 0.289 120.694 120.400 0.008 0.000 2.077 124 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 124 D C 2.014 178.317 176.300 0.005 0.000 0.983 124 D CA 0.998 55.002 54.000 0.007 0.000 0.841 124 D CB -0.107 40.698 40.800 0.009 0.000 0.992 124 D HN -0.004 nan 8.370 nan 0.000 0.450 125 R N 0.935 121.438 120.500 0.005 0.000 2.105 125 R HA -0.014 4.326 4.340 -0.000 0.000 0.239 125 R C 2.067 178.369 176.300 0.003 0.000 1.135 125 R CA 1.099 57.201 56.100 0.003 0.000 0.967 125 R CB -1.110 29.192 30.300 0.003 0.000 0.861 125 R HN 0.196 nan 8.270 nan 0.000 0.442 126 A N 1.367 124.189 122.820 0.004 0.000 1.832 126 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 126 A C 2.386 179.972 177.584 0.003 0.000 1.200 126 A CA 1.797 53.836 52.037 0.003 0.000 0.610 126 A CB -0.885 18.117 19.000 0.004 0.000 0.842 126 A HN 0.325 nan 8.150 nan 0.000 0.444 127 A N -0.575 122.247 122.820 0.004 0.000 2.070 127 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 127 A C 1.866 179.452 177.584 0.003 0.000 1.159 127 A CA 1.665 53.704 52.037 0.004 0.000 0.656 127 A CB -0.465 18.538 19.000 0.005 0.000 0.800 127 A HN 0.690 nan 8.150 nan 0.000 0.453 128 E N -0.456 119.746 120.200 0.002 0.000 2.008 128 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 128 E C 2.290 178.890 176.600 0.001 0.000 0.986 128 E CA 0.982 57.382 56.400 0.001 0.000 0.807 128 E CB -0.157 29.543 29.700 0.000 0.000 0.766 128 E HN 0.553 nan 8.360 nan 0.000 0.450 129 R N 0.463 120.964 120.500 0.001 0.000 2.148 129 R HA 0.004 4.344 4.340 -0.000 0.000 0.223 129 R C 2.185 178.485 176.300 0.001 0.000 1.088 129 R CA 0.856 56.956 56.100 0.001 0.000 0.985 129 R CB -0.121 30.179 30.300 0.001 0.000 0.880 129 R HN 0.092 nan 8.270 nan 0.000 0.451 130 A N 1.283 124.104 122.820 0.001 0.000 1.898 130 A HA 0.051 4.370 4.320 -0.000 0.000 0.214 130 A C 2.290 179.874 177.584 0.001 0.000 1.183 130 A CA 1.255 53.292 52.037 0.001 0.000 0.622 130 A CB -0.371 18.630 19.000 0.002 0.000 0.824 130 A HN 0.331 nan 8.150 nan 0.000 0.444 131 A N -0.329 122.492 122.820 0.002 0.000 2.119 131 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 131 A C 2.002 179.587 177.584 0.001 0.000 1.153 131 A CA 1.411 53.449 52.037 0.001 0.000 0.692 131 A CB -0.298 18.703 19.000 0.002 0.000 0.799 131 A HN 0.525 nan 8.150 nan 0.000 0.458 132 K N -0.007 120.393 120.400 0.001 0.000 2.001 132 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 132 K C 1.805 178.405 176.600 0.000 0.000 1.048 132 K CA 1.653 57.940 56.287 -0.000 0.000 0.932 132 K CB -0.189 32.311 32.500 -0.000 0.000 0.715 132 K HN 0.604 nan 8.250 nan 0.000 0.437 133 E N 0.565 120.765 120.200 0.000 0.000 2.204 133 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 133 E C 1.831 178.432 176.600 0.000 0.000 0.990 133 E CA 0.758 57.158 56.400 0.000 0.000 0.821 133 E CB 0.104 29.805 29.700 0.000 0.000 0.750 133 E HN 0.257 nan 8.360 nan 0.000 0.477 134 E N 0.386 120.587 120.200 0.001 0.000 2.158 134 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 134 E C 2.264 178.864 176.600 0.000 0.000 0.982 134 E CA 0.556 56.956 56.400 0.001 0.000 0.823 134 E CB 0.027 29.728 29.700 0.001 0.000 0.766 134 E HN 0.137 nan 8.360 nan 0.000 0.468 135 V N 1.646 121.560 119.914 0.000 0.000 2.667 135 V HA -0.208 3.912 4.120 -0.000 0.000 0.252 135 V C 2.266 178.360 176.094 -0.000 0.000 1.065 135 V CA 1.294 63.594 62.300 0.000 0.000 1.083 135 V CB -0.424 31.399 31.823 -0.000 0.000 0.692 135 V HN 0.204 nan 8.190 nan 0.000 0.468 136 Q N 0.086 119.886 119.800 -0.000 0.000 1.942 136 Q HA -0.131 4.209 4.340 -0.000 0.000 0.203 136 Q C 1.044 177.043 176.000 -0.000 0.000 0.987 136 Q CA 1.156 56.958 55.803 -0.000 0.000 0.844 136 Q CB -0.132 28.605 28.738 -0.000 0.000 0.911 136 Q HN 0.407 nan 8.270 nan 0.000 0.423 137 K N 0.000 120.400 120.400 -0.000 0.000 2.780 137 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 137 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 137 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543