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 2zib_1_A DATA FIRST_RESID 4 DATA SEQUENCE HHHALVcPAG WTLHGQRcFY SEATAMTWDL AEANcVNKGG HLASIHSLEE DATA SEQUENCE QLYIKDIVAG IVWIGGSAcK VAGAWSWTDG TPVDYRTWcP TKPNDILSDc DATA SEQUENCE cMQMTAAVDK cWDDLPcPAS HASIcAKAAI 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 174.971 175.328 -0.596 0.000 0.993 4 H CA 0.000 55.795 56.048 -0.422 0.000 1.023 4 H CB 0.000 29.499 29.762 -0.439 0.000 1.292 5 H N 0.765 119.862 119.070 0.044 0.000 2.528 5 H HA 0.207 4.765 4.556 0.003 0.000 0.256 5 H C -0.444 174.967 175.328 0.137 0.000 1.204 5 H CA -0.088 55.975 56.048 0.026 0.000 0.955 5 H CB -0.278 29.489 29.762 0.008 0.000 1.817 5 H HN 0.779 nan 8.280 nan 0.000 0.579 6 H N -1.356 117.986 119.070 0.453 0.000 2.858 6 H HA 0.731 5.288 4.556 0.001 0.000 0.318 6 H C 0.048 175.477 175.328 0.169 0.000 1.419 6 H CA -0.950 55.206 56.048 0.179 0.000 1.373 6 H CB 0.363 30.122 29.762 -0.005 0.000 1.915 6 H HN 0.077 nan 8.280 nan 0.000 0.704 7 A N 0.748 123.769 122.820 0.334 0.000 2.531 7 A HA 0.305 4.625 4.320 0.001 0.000 0.236 7 A C -0.061 177.671 177.584 0.246 0.000 1.062 7 A CA -0.363 51.799 52.037 0.209 0.000 0.760 7 A CB -0.653 18.421 19.000 0.123 0.000 0.995 7 A HN 0.555 nan 8.150 nan 0.000 0.501 8 L N 2.132 123.449 121.223 0.157 0.000 2.399 8 L HA 0.573 4.914 4.340 0.001 0.000 0.266 8 L C 0.301 177.228 176.870 0.095 0.000 1.114 8 L CA -0.529 54.391 54.840 0.133 0.000 0.804 8 L CB 1.260 43.363 42.059 0.073 0.000 1.146 8 L HN 0.690 nan 8.230 nan 0.000 0.451 9 V N -1.300 118.662 119.914 0.080 0.000 3.102 9 V HA 0.649 4.770 4.120 0.001 0.000 0.312 9 V C -0.675 175.445 176.094 0.042 0.000 1.135 9 V CA -0.886 61.450 62.300 0.059 0.000 1.022 9 V CB 1.852 33.701 31.823 0.043 0.000 1.056 9 V HN 0.843 nan 8.190 nan 0.000 0.436 10 c N 1.887 120.523 118.600 0.059 0.000 2.529 10 c HA 0.797 5.368 4.570 0.001 0.000 0.329 10 c C -2.313 171.796 174.090 0.031 0.000 1.194 10 c CA -0.708 55.651 56.329 0.049 0.000 1.779 10 c CB 1.251 43.865 42.510 0.172 0.000 2.322 10 c HN 0.924 nan 8.230 nan 0.000 0.500 11 P HA 0.264 nan 4.420 nan 0.000 0.269 11 P C -0.526 176.867 177.300 0.155 0.000 1.215 11 P CA 0.074 63.145 63.100 -0.050 0.000 0.780 11 P CB 0.329 31.864 31.700 -0.275 0.000 0.898 12 A N 2.018 124.928 122.820 0.149 0.000 2.584 12 A HA 0.362 4.683 4.320 0.001 0.000 0.239 12 A C 1.540 179.334 177.584 0.351 0.000 1.043 12 A CA 0.948 53.106 52.037 0.203 0.000 0.756 12 A CB -1.461 17.618 19.000 0.133 0.000 0.963 12 A HN 0.921 nan 8.150 nan 0.000 0.511 13 G N 0.933 109.930 108.800 0.327 0.000 2.213 13 G HA2 -0.230 3.731 3.960 0.001 0.000 0.236 13 G HA3 -0.230 3.731 3.960 0.001 0.000 0.236 13 G C -0.147 174.975 174.900 0.369 0.000 0.991 13 G CA 0.259 45.568 45.100 0.348 0.000 0.629 13 G HN 0.849 nan 8.290 nan 0.000 0.517 14 W N 1.169 122.605 121.300 0.225 0.000 2.647 14 W HA 0.709 5.369 4.660 0.000 0.000 0.353 14 W C 0.593 177.232 176.519 0.200 0.000 1.080 14 W CA 0.119 57.610 57.345 0.244 0.000 1.208 14 W CB 1.432 31.003 29.460 0.186 0.000 1.396 14 W HN 0.450 nan 8.180 nan 0.000 0.573 15 T N -0.210 114.630 114.554 0.476 0.000 2.887 15 T HA 0.668 5.019 4.350 0.001 0.000 0.288 15 T C -1.330 173.658 174.700 0.480 0.000 1.021 15 T CA -0.897 61.449 62.100 0.410 0.000 1.000 15 T CB 1.603 70.690 68.868 0.364 0.000 1.034 15 T HN 0.340 nan 8.240 nan 0.000 0.467 16 L N 3.070 124.497 121.223 0.338 0.000 2.292 16 L HA 0.503 4.844 4.340 0.001 0.000 0.284 16 L C -0.442 176.503 176.870 0.124 0.000 1.065 16 L CA -0.122 54.860 54.840 0.237 0.000 0.806 16 L CB 0.478 42.618 42.059 0.136 0.000 1.175 16 L HN 0.939 nan 8.230 nan 0.000 0.431 17 H N 5.042 124.083 119.070 -0.047 0.000 2.924 17 H HA 0.469 5.026 4.556 0.001 0.000 0.333 17 H C 0.367 175.635 175.328 -0.099 0.000 0.979 17 H CA 0.211 56.045 56.048 -0.356 0.000 1.326 17 H CB 1.338 30.385 29.762 -1.191 0.000 1.600 17 H HN 0.894 nan 8.280 nan 0.000 0.520 18 G N 4.691 113.099 108.800 -0.653 0.000 2.596 18 G HA2 -0.338 3.623 3.960 0.001 0.000 0.304 18 G HA3 -0.338 3.623 3.960 0.001 0.000 0.304 18 G C 0.480 175.289 174.900 -0.151 0.000 1.189 18 G CA 0.559 45.421 45.100 -0.396 0.000 0.986 18 G HN 0.584 nan 8.290 nan 0.000 0.548 19 Q N 1.502 121.252 119.800 -0.084 0.000 2.220 19 Q HA 0.250 4.591 4.340 0.001 0.000 0.205 19 Q C 1.226 177.200 176.000 -0.044 0.000 0.865 19 Q CA 0.480 56.248 55.803 -0.059 0.000 0.960 19 Q CB 0.659 29.359 28.738 -0.064 0.000 1.097 19 Q HN 0.597 nan 8.270 nan 0.000 0.493 20 R N -0.816 119.682 120.500 -0.002 0.000 2.854 20 R HA 0.614 4.954 4.340 0.001 0.000 0.271 20 R C -0.886 175.393 176.300 -0.035 0.000 0.996 20 R CA -0.525 55.528 56.100 -0.079 0.000 0.961 20 R CB 1.717 31.931 30.300 -0.143 0.000 1.182 20 R HN -0.049 nan 8.270 nan 0.000 0.479 21 c N 1.526 120.031 118.600 -0.158 0.000 2.417 21 c HA 0.636 5.207 4.570 0.001 0.000 0.324 21 c C -0.965 173.169 174.090 0.073 0.000 1.240 21 c CA -0.725 55.669 56.329 0.110 0.000 1.632 21 c CB 0.193 42.776 42.510 0.123 0.000 2.241 21 c HN 0.603 nan 8.230 nan 0.000 0.499 22 F N 1.470 121.736 119.950 0.527 0.000 2.532 22 F HA 0.522 5.050 4.527 0.001 0.000 0.321 22 F C -0.364 175.496 175.800 0.099 0.000 1.089 22 F CA -0.660 57.555 58.000 0.358 0.000 0.926 22 F CB 1.148 40.332 39.000 0.305 0.000 1.168 22 F HN 0.556 nan 8.300 nan 0.000 0.459 23 Y N 1.532 121.632 120.300 -0.333 0.000 2.338 23 Y HA 0.466 5.016 4.550 0.001 0.000 0.333 23 Y C -0.438 175.243 175.900 -0.365 0.000 0.968 23 Y CA -0.883 56.746 58.100 -0.785 0.000 1.123 23 Y CB 1.784 39.101 38.460 -1.905 0.000 1.165 23 Y HN 0.493 nan 8.280 nan 0.000 0.452 24 S N 4.837 120.018 115.700 -0.865 0.000 2.399 24 S HA 0.206 4.677 4.470 0.001 0.000 0.301 24 S C -0.657 173.484 174.600 -0.765 0.000 1.093 24 S CA -0.540 57.312 58.200 -0.580 0.000 1.077 24 S CB -0.064 62.906 63.200 -0.382 0.000 0.980 24 S HN 0.670 nan 8.310 nan 0.000 0.494 25 E N 4.453 124.438 120.200 -0.358 0.000 2.044 25 E HA 0.545 4.895 4.350 0.001 0.000 0.282 25 E C 0.577 177.134 176.600 -0.072 0.000 1.031 25 E CA -0.231 56.099 56.400 -0.116 0.000 0.824 25 E CB 0.755 30.515 29.700 0.100 0.000 1.076 25 E HN 0.622 nan 8.360 nan 0.000 0.395 26 A N 3.739 126.508 122.820 -0.085 0.000 2.067 26 A HA 0.018 4.339 4.320 0.001 0.000 0.217 26 A C 1.043 178.626 177.584 -0.001 0.000 1.156 26 A CA 0.567 52.574 52.037 -0.050 0.000 0.683 26 A CB -0.218 18.746 19.000 -0.061 0.000 0.808 26 A HN 0.548 nan 8.150 nan 0.000 0.455 27 T N 1.959 116.527 114.554 0.024 0.000 2.853 27 T HA 0.443 4.793 4.350 0.001 0.000 0.298 27 T C 0.375 175.111 174.700 0.061 0.000 0.978 27 T CA 0.358 62.482 62.100 0.041 0.000 1.152 27 T CB 0.783 69.681 68.868 0.050 0.000 0.914 27 T HN 0.479 nan 8.240 nan 0.000 0.539 28 A N 5.215 128.069 122.820 0.057 0.000 2.401 28 A HA 0.720 5.041 4.320 0.001 0.000 0.259 28 A C 0.072 177.719 177.584 0.105 0.000 1.103 28 A CA -0.258 51.826 52.037 0.079 0.000 0.789 28 A CB 0.045 19.066 19.000 0.034 0.000 1.035 28 A HN 0.882 nan 8.150 nan 0.000 0.491 29 M N 0.600 120.311 119.600 0.186 0.000 2.773 29 M HA 0.303 4.784 4.480 0.001 0.000 0.270 29 M C 0.221 176.725 176.300 0.340 0.000 1.238 29 M CA -0.622 54.795 55.300 0.194 0.000 0.832 29 M CB 2.112 34.794 32.600 0.138 0.000 1.672 29 M HN 0.803 nan 8.290 nan 0.000 0.480 30 T N -2.100 112.600 114.554 0.243 0.000 2.795 30 T HA 0.027 4.378 4.350 0.001 0.000 0.314 30 T C 0.520 175.262 174.700 0.071 0.000 1.069 30 T CA 0.032 62.292 62.100 0.267 0.000 1.071 30 T CB 0.723 69.681 68.868 0.151 0.000 0.988 30 T HN 0.826 nan 8.240 nan 0.000 0.543 31 W N 1.319 122.272 121.300 -0.579 0.000 2.338 31 W HA -0.103 4.557 4.660 0.001 0.000 0.304 31 W C 1.688 177.962 176.519 -0.408 0.000 1.212 31 W CA 1.660 58.358 57.345 -1.079 0.000 1.264 31 W CB -0.277 28.301 29.460 -1.469 0.000 1.142 31 W HN 0.788 nan 8.180 nan 0.000 0.512 32 D N 0.232 120.706 120.400 0.123 0.000 2.104 32 D HA -0.197 4.444 4.640 0.001 0.000 0.194 32 D C 2.108 178.365 176.300 -0.071 0.000 0.994 32 D CA 1.637 55.689 54.000 0.087 0.000 0.830 32 D CB -0.685 40.194 40.800 0.131 0.000 0.959 32 D HN 0.138 nan 8.370 nan 0.000 0.452 33 L N 0.629 121.832 121.223 -0.033 0.000 2.093 33 L HA -0.045 4.296 4.340 0.001 0.000 0.208 33 L C 2.321 179.148 176.870 -0.072 0.000 1.085 33 L CA 1.185 56.008 54.840 -0.028 0.000 0.755 33 L CB -0.701 41.371 42.059 0.023 0.000 0.904 33 L HN -0.054 nan 8.230 nan 0.000 0.435 34 A N -0.769 121.981 122.820 -0.116 0.000 1.898 34 A HA -0.233 4.088 4.320 0.001 0.000 0.216 34 A C 2.279 179.725 177.584 -0.230 0.000 1.181 34 A CA 1.686 53.653 52.037 -0.117 0.000 0.620 34 A CB -0.509 18.454 19.000 -0.061 0.000 0.819 34 A HN 0.412 nan 8.150 nan 0.000 0.442 35 E N 0.512 120.443 120.200 -0.450 0.000 2.051 35 E HA -0.079 4.272 4.350 0.001 0.000 0.192 35 E C 1.962 178.444 176.600 -0.196 0.000 0.991 35 E CA 1.765 57.914 56.400 -0.420 0.000 0.799 35 E CB -0.522 28.744 29.700 -0.724 0.000 0.748 35 E HN 0.442 nan 8.360 nan 0.000 0.449 36 A N 0.944 123.675 122.820 -0.149 0.000 1.933 36 A HA -0.245 4.076 4.320 0.001 0.000 0.218 36 A C 2.230 179.774 177.584 -0.067 0.000 1.175 36 A CA 1.707 53.696 52.037 -0.079 0.000 0.628 36 A CB -1.004 17.968 19.000 -0.048 0.000 0.814 36 A HN 0.499 nan 8.150 nan 0.000 0.444 37 N N -0.325 118.338 118.700 -0.062 0.000 2.084 37 N HA -0.186 4.555 4.740 0.001 0.000 0.190 37 N C 1.783 177.268 175.510 -0.041 0.000 1.030 37 N CA 1.934 54.961 53.050 -0.038 0.000 0.849 37 N CB -0.255 38.224 38.487 -0.014 0.000 1.012 37 N HN 0.498 nan 8.380 nan 0.000 0.423 38 c N 0.163 118.734 118.600 -0.048 0.000 2.425 38 c HA -0.027 4.544 4.570 0.001 0.000 0.277 38 c C 2.854 176.904 174.090 -0.067 0.000 1.280 38 c CA 0.185 56.503 56.329 -0.019 0.000 1.744 38 c CB -1.019 41.484 42.510 -0.012 0.000 1.989 38 c HN 0.321 nan 8.230 nan 0.000 0.491 39 V N 1.882 121.718 119.914 -0.130 0.000 2.343 39 V HA -0.190 3.931 4.120 0.001 0.000 0.247 39 V C 2.198 178.225 176.094 -0.112 0.000 1.051 39 V CA 1.969 64.159 62.300 -0.183 0.000 1.036 39 V CB -0.687 31.045 31.823 -0.153 0.000 0.654 39 V HN 0.524 nan 8.190 nan 0.000 0.451 40 N N 0.524 119.181 118.700 -0.071 0.000 2.205 40 N HA -0.153 4.588 4.740 0.001 0.000 0.186 40 N C 1.586 177.067 175.510 -0.049 0.000 1.015 40 N CA 1.204 54.222 53.050 -0.053 0.000 0.862 40 N CB -0.250 38.214 38.487 -0.039 0.000 0.986 40 N HN 0.528 nan 8.380 nan 0.000 0.429 41 K N -0.376 120.007 120.400 -0.029 0.000 2.458 41 K HA 0.184 4.505 4.320 0.001 0.000 0.194 41 K C 0.669 177.254 176.600 -0.024 0.000 1.024 41 K CA 0.304 56.603 56.287 0.021 0.000 1.108 41 K CB 0.405 32.980 32.500 0.125 0.000 0.846 41 K HN 0.197 nan 8.250 nan 0.000 0.518 42 G N 0.441 109.185 108.800 -0.093 0.000 2.141 42 G HA2 -0.209 3.752 3.960 0.001 0.000 0.231 42 G HA3 -0.209 3.752 3.960 0.001 0.000 0.231 42 G C 0.277 175.067 174.900 -0.183 0.000 0.984 42 G CA -0.165 44.839 45.100 -0.160 0.000 0.660 42 G HN 0.555 nan 8.290 nan 0.000 0.525 43 G N -1.599 107.111 108.800 -0.150 0.000 3.137 43 G HA2 0.711 4.671 3.960 0.001 0.000 0.196 43 G HA3 0.711 4.671 3.960 0.001 0.000 0.196 43 G C -1.091 173.585 174.900 -0.372 0.000 1.135 43 G CA -0.288 44.726 45.100 -0.143 0.000 0.803 43 G HN 0.479 nan 8.290 nan 0.000 0.619 44 H N -1.174 117.928 119.070 0.052 0.000 3.008 44 H HA 0.372 4.929 4.556 0.001 0.000 0.354 44 H C -0.421 174.915 175.328 0.014 0.000 1.252 44 H CA -0.563 55.494 56.048 0.015 0.000 1.117 44 H CB 1.680 31.458 29.762 0.026 0.000 1.857 44 H HN 0.275 nan 8.280 nan 0.000 0.547 45 L N 1.250 122.529 121.223 0.093 0.000 2.529 45 L HA 0.042 4.383 4.340 0.001 0.000 0.287 45 L C 0.941 177.876 176.870 0.109 0.000 1.241 45 L CA -0.083 54.789 54.840 0.054 0.000 0.857 45 L CB 0.195 42.217 42.059 -0.062 0.000 1.113 45 L HN 0.631 nan 8.230 nan 0.000 0.504 46 A N 2.993 125.873 122.820 0.099 0.000 2.477 46 A HA 0.345 4.666 4.320 0.001 0.000 0.246 46 A C 0.360 177.839 177.584 -0.176 0.000 1.078 46 A CA -0.170 51.900 52.037 0.055 0.000 0.770 46 A CB 0.169 19.293 19.000 0.205 0.000 1.011 46 A HN 0.751 nan 8.150 nan 0.000 0.494 47 S N 1.768 117.203 115.700 -0.443 0.000 2.617 47 S HA 0.776 5.247 4.470 0.001 0.000 0.283 47 S C -0.374 173.612 174.600 -1.023 0.000 1.189 47 S CA -0.597 56.734 58.200 -1.449 0.000 1.036 47 S CB 0.843 63.160 63.200 -1.472 0.000 1.014 47 S HN 0.529 nan 8.310 nan 0.000 0.522 48 I N 2.017 121.790 120.570 -1.328 0.000 2.499 48 I HA 0.349 4.519 4.170 0.001 0.000 0.288 48 I C -0.110 175.783 176.117 -0.372 0.000 1.048 48 I CA -0.618 60.429 61.300 -0.421 0.000 1.062 48 I CB 1.853 39.933 38.000 0.133 0.000 1.238 48 I HN 0.815 nan 8.210 nan 0.000 0.426 49 H N 3.504 122.613 119.070 0.064 0.000 2.923 49 H HA 0.286 4.843 4.556 0.001 0.000 0.268 49 H C -0.082 175.160 175.328 -0.143 0.000 1.148 49 H CA 0.000 56.108 56.048 0.100 0.000 1.146 49 H CB 1.077 30.870 29.762 0.052 0.000 1.607 49 H HN 0.674 nan 8.280 nan 0.000 0.566 50 S N -0.455 114.920 115.700 -0.541 0.000 2.595 50 S HA 0.109 4.580 4.470 0.001 0.000 0.270 50 S C 0.310 174.236 174.600 -1.123 0.000 1.145 50 S CA -0.828 56.862 58.200 -0.850 0.000 0.825 50 S CB 1.505 64.541 63.200 -0.273 0.000 1.107 50 S HN 0.002 nan 8.310 nan 0.000 0.461 51 L N 1.466 122.224 121.223 -0.776 0.000 2.131 51 L HA 0.141 4.481 4.340 0.001 0.000 0.210 51 L C 2.422 179.180 176.870 -0.186 0.000 1.092 51 L CA 2.418 57.074 54.840 -0.306 0.000 0.759 51 L CB -0.929 41.093 42.059 -0.061 0.000 0.903 51 L HN 1.008 nan 8.230 nan 0.000 0.435 52 E N -0.471 119.631 120.200 -0.164 0.000 2.058 52 E HA -0.276 4.075 4.350 0.001 0.000 0.194 52 E C 2.005 178.497 176.600 -0.181 0.000 0.997 52 E CA 1.779 58.120 56.400 -0.099 0.000 0.801 52 E CB -0.093 29.598 29.700 -0.015 0.000 0.746 52 E HN 0.644 nan 8.360 nan 0.000 0.450 53 E N -0.177 119.900 120.200 -0.205 0.000 2.072 53 E HA -0.249 4.102 4.350 0.001 0.000 0.191 53 E C 2.144 178.655 176.600 -0.148 0.000 0.985 53 E CA 1.102 57.359 56.400 -0.237 0.000 0.801 53 E CB -0.064 29.576 29.700 -0.100 0.000 0.750 53 E HN 0.184 nan 8.360 nan 0.000 0.452 54 Q N 1.181 120.934 119.800 -0.078 0.000 2.045 54 Q HA -0.179 4.162 4.340 0.001 0.000 0.206 54 Q C 1.997 177.982 176.000 -0.024 0.000 0.991 54 Q CA 1.593 57.424 55.803 0.046 0.000 0.851 54 Q CB -0.275 28.542 28.738 0.133 0.000 0.911 54 Q HN 0.280 nan 8.270 nan 0.000 0.418 55 L N -0.877 120.311 121.223 -0.059 0.000 2.109 55 L HA -0.121 4.220 4.340 0.001 0.000 0.207 55 L C 2.277 179.080 176.870 -0.111 0.000 1.086 55 L CA 1.159 55.958 54.840 -0.067 0.000 0.760 55 L CB -0.605 41.426 42.059 -0.047 0.000 0.910 55 L HN 0.337 nan 8.230 nan 0.000 0.437 56 Y N 0.974 121.103 120.300 -0.286 0.000 2.145 56 Y HA -0.257 4.294 4.550 0.001 0.000 0.286 56 Y C 2.359 178.056 175.900 -0.339 0.000 1.145 56 Y CA 1.622 59.505 58.100 -0.361 0.000 1.148 56 Y CB -0.146 37.904 38.460 -0.684 0.000 0.981 56 Y HN -0.000 nan 8.280 nan 0.000 0.507 57 I N 0.461 120.826 120.570 -0.341 0.000 2.252 57 I HA -0.292 3.879 4.170 0.001 0.000 0.245 57 I C 2.578 178.538 176.117 -0.262 0.000 1.102 57 I CA 1.647 62.738 61.300 -0.348 0.000 1.385 57 I CB -0.514 37.376 38.000 -0.184 0.000 1.064 57 I HN 0.168 nan 8.210 nan 0.000 0.414 58 K N 1.101 121.399 120.400 -0.169 0.000 2.074 58 K HA -0.269 4.052 4.320 0.001 0.000 0.209 58 K C 1.376 177.873 176.600 -0.172 0.000 1.048 58 K CA 2.230 58.443 56.287 -0.124 0.000 0.926 58 K CB -0.131 32.323 32.500 -0.077 0.000 0.713 58 K HN 0.249 nan 8.250 nan 0.000 0.444 59 D N 0.381 120.636 120.400 -0.242 0.000 2.312 59 D HA -0.072 4.569 4.640 0.001 0.000 0.211 59 D C 1.709 177.840 176.300 -0.282 0.000 0.964 59 D CA 0.477 54.333 54.000 -0.240 0.000 0.877 59 D CB 0.134 40.787 40.800 -0.245 0.000 0.924 59 D HN 0.229 nan 8.370 nan 0.000 0.515 60 I N 0.690 121.042 120.570 -0.364 0.000 2.480 60 I HA -0.041 4.129 4.170 0.001 0.000 0.251 60 I C 1.296 177.290 176.117 -0.206 0.000 1.124 60 I CA 0.498 61.609 61.300 -0.314 0.000 1.444 60 I CB -0.695 37.075 38.000 -0.384 0.000 1.098 60 I HN -0.160 nan 8.210 nan 0.000 0.428 61 V N -1.061 118.745 119.914 -0.180 0.000 2.997 61 V HA 0.738 4.859 4.120 0.001 0.000 0.311 61 V C 0.822 176.851 176.094 -0.109 0.000 1.066 61 V CA -0.273 61.947 62.300 -0.134 0.000 1.039 61 V CB 1.229 32.986 31.823 -0.110 0.000 1.081 61 V HN 0.132 nan 8.190 nan 0.000 0.467 62 A N 1.037 123.802 122.820 -0.092 0.000 2.470 62 A HA 0.850 5.171 4.320 0.001 0.000 0.251 62 A C 0.915 178.462 177.584 -0.063 0.000 1.245 62 A CA 0.526 52.518 52.037 -0.075 0.000 0.932 62 A CB -0.477 18.482 19.000 -0.068 0.000 1.037 62 A HN 1.996 nan 8.150 nan 0.000 0.522 63 G N -0.789 107.970 108.800 -0.069 0.000 2.392 63 G HA2 0.360 4.321 3.960 0.001 0.000 0.260 63 G HA3 0.360 4.321 3.960 0.001 0.000 0.260 63 G C -0.966 173.876 174.900 -0.097 0.000 1.226 63 G CA -0.707 44.352 45.100 -0.068 0.000 0.913 63 G HN 0.152 nan 8.290 nan 0.000 0.483 64 I N 1.083 121.571 120.570 -0.137 0.000 2.775 64 I HA 0.300 4.471 4.170 0.001 0.000 0.290 64 I C 0.493 176.457 176.117 -0.255 0.000 1.203 64 I CA 0.303 61.444 61.300 -0.264 0.000 1.433 64 I CB 0.676 38.380 38.000 -0.494 0.000 1.354 64 I HN 0.495 nan 8.210 nan 0.000 0.579 65 V N 2.804 122.579 119.914 -0.231 0.000 2.760 65 V HA 0.429 4.550 4.120 0.001 0.000 0.309 65 V C -0.897 175.173 176.094 -0.039 0.000 1.077 65 V CA -1.153 61.074 62.300 -0.121 0.000 0.910 65 V CB 1.200 33.006 31.823 -0.028 0.000 1.008 65 V HN 0.699 nan 8.190 nan 0.000 0.424 66 W N 4.001 125.345 121.300 0.072 0.000 2.223 66 W HA 0.592 5.253 4.660 0.001 0.000 0.334 66 W C 0.456 177.023 176.519 0.081 0.000 1.334 66 W CA -0.338 57.094 57.345 0.144 0.000 1.246 66 W CB 0.761 30.332 29.460 0.186 0.000 1.184 66 W HN 0.801 nan 8.180 nan 0.000 0.563 67 I N -0.430 120.403 120.570 0.438 0.000 3.436 67 I HA 0.769 4.939 4.170 0.001 0.000 0.300 67 I C 1.045 177.429 176.117 0.444 0.000 1.131 67 I CA -1.305 60.160 61.300 0.273 0.000 1.001 67 I CB 1.363 39.410 38.000 0.080 0.000 1.305 67 I HN 0.482 nan 8.210 nan 0.000 0.494 68 G N 0.630 109.721 108.800 0.485 0.000 3.262 68 G HA2 0.392 4.353 3.960 0.001 0.000 0.228 68 G HA3 0.392 4.353 3.960 0.001 0.000 0.228 68 G C 0.415 175.802 174.900 0.812 0.000 1.197 68 G CA 0.055 45.514 45.100 0.599 0.000 0.819 68 G HN 0.905 nan 8.290 nan 0.000 0.531 69 G N 0.181 109.320 108.800 0.564 0.000 2.356 69 G HA2 0.505 4.466 3.960 0.001 0.000 0.298 69 G HA3 0.505 4.466 3.960 0.001 0.000 0.298 69 G C -0.154 174.939 174.900 0.322 0.000 1.145 69 G CA 0.289 45.488 45.100 0.164 0.000 0.850 69 G HN 0.699 nan 8.290 nan 0.000 0.487 70 S N -0.489 115.332 115.700 0.202 0.000 2.579 70 S HA 0.753 5.224 4.470 0.001 0.000 0.272 70 S C -0.450 173.863 174.600 -0.477 0.000 1.141 70 S CA -0.290 57.799 58.200 -0.185 0.000 0.843 70 S CB 2.078 64.886 63.200 -0.654 0.000 1.122 70 S HN 1.785 nan 8.310 nan 0.000 0.468 71 A N 0.539 122.811 122.820 -0.913 0.000 3.365 71 A HA 0.538 4.859 4.320 0.001 0.000 0.258 71 A C 0.198 177.406 177.584 -0.627 0.000 0.964 71 A CA -0.514 50.900 52.037 -1.038 0.000 0.988 71 A CB -0.790 16.969 19.000 -2.069 0.000 1.193 71 A HN 0.868 nan 8.150 nan 0.000 0.508 72 c N -0.391 117.955 118.600 -0.424 0.000 2.906 72 c HA 0.209 4.780 4.570 0.001 0.000 0.274 72 c C 2.049 176.012 174.090 -0.211 0.000 1.257 72 c CA 0.274 56.425 56.329 -0.298 0.000 1.695 72 c CB -0.785 41.561 42.510 -0.274 0.000 1.958 72 c HN 0.783 nan 8.230 nan 0.000 0.619 73 K N 0.285 120.562 120.400 -0.206 0.000 2.216 73 K HA 0.210 4.531 4.320 0.001 0.000 0.207 73 K C 0.144 176.660 176.600 -0.140 0.000 1.041 73 K CA 0.924 57.126 56.287 -0.142 0.000 0.966 73 K CB 0.213 32.646 32.500 -0.112 0.000 0.955 73 K HN 0.069 nan 8.250 nan 0.000 0.468 74 V N 2.088 121.900 119.914 -0.169 0.000 2.409 74 V HA 0.365 4.486 4.120 0.001 0.000 0.291 74 V C -0.566 175.402 176.094 -0.211 0.000 1.020 74 V CA -1.212 60.997 62.300 -0.152 0.000 0.848 74 V CB 1.212 32.963 31.823 -0.121 0.000 0.990 74 V HN 0.309 nan 8.190 nan 0.000 0.430 75 A N 3.836 126.549 122.820 -0.177 0.000 2.546 75 A HA 0.485 4.806 4.320 0.001 0.000 0.243 75 A C 1.560 179.013 177.584 -0.219 0.000 1.063 75 A CA 0.836 52.753 52.037 -0.200 0.000 0.757 75 A CB -0.484 18.437 19.000 -0.130 0.000 0.991 75 A HN 2.253 nan 8.150 nan 0.000 0.503 76 G N 0.974 109.582 108.800 -0.319 0.000 2.184 76 G HA2 0.095 4.055 3.960 0.001 0.000 0.264 76 G HA3 0.095 4.055 3.960 0.001 0.000 0.264 76 G C 0.517 175.234 174.900 -0.305 0.000 0.975 76 G CA 0.526 45.480 45.100 -0.244 0.000 0.642 76 G HN 2.276 nan 8.290 nan 0.000 0.536 77 A N 0.037 122.614 122.820 -0.404 0.000 2.478 77 A HA 0.600 4.921 4.320 0.001 0.000 0.327 77 A C 0.044 177.393 177.584 -0.392 0.000 1.431 77 A CA -0.444 51.442 52.037 -0.251 0.000 1.014 77 A CB -0.055 18.846 19.000 -0.165 0.000 1.143 77 A HN 0.454 nan 8.150 nan 0.000 0.532 78 W N 2.019 123.299 121.300 -0.033 0.000 2.218 78 W HA 0.463 5.125 4.660 0.002 0.000 0.326 78 W C 0.818 177.260 176.519 -0.128 0.000 1.276 78 W CA 0.613 57.912 57.345 -0.077 0.000 1.210 78 W CB 1.257 30.706 29.460 -0.019 0.000 1.143 78 W HN 0.752 nan 8.180 nan 0.000 0.563 79 S N 1.405 117.111 115.700 0.010 0.000 2.564 79 S HA 0.593 5.064 4.470 0.001 0.000 0.274 79 S C -1.460 173.134 174.600 -0.010 0.000 1.124 79 S CA -1.261 56.934 58.200 -0.009 0.000 0.869 79 S CB 0.909 64.132 63.200 0.038 0.000 1.105 79 S HN 0.467 nan 8.310 nan 0.000 0.472 80 W N 1.378 122.780 121.300 0.169 0.000 2.376 80 W HA 0.374 5.035 4.660 0.001 0.000 0.322 80 W C 1.856 178.423 176.519 0.080 0.000 1.160 80 W CA -0.221 57.207 57.345 0.139 0.000 1.218 80 W CB 1.480 31.012 29.460 0.119 0.000 1.205 80 W HN 0.963 nan 8.180 nan 0.000 0.559 81 T N -2.697 112.071 114.554 0.356 0.000 2.929 81 T HA -0.256 4.095 4.350 0.001 0.000 0.271 81 T C 0.963 175.473 174.700 -0.316 0.000 1.085 81 T CA 1.632 63.795 62.100 0.106 0.000 1.125 81 T CB -0.238 68.722 68.868 0.153 0.000 0.874 81 T HN 0.510 nan 8.240 nan 0.000 0.494 82 D N 0.834 121.054 120.400 -0.300 0.000 2.340 82 D HA 0.231 4.872 4.640 0.001 0.000 0.220 82 D C 1.671 177.898 176.300 -0.122 0.000 1.039 82 D CA 0.468 54.170 54.000 -0.497 0.000 0.866 82 D CB -0.835 39.850 40.800 -0.192 0.000 0.913 82 D HN 0.567 nan 8.370 nan 0.000 0.523 83 G N 0.228 109.045 108.800 0.030 0.000 2.184 83 G HA2 -0.303 3.658 3.960 0.001 0.000 0.264 83 G HA3 -0.303 3.658 3.960 0.001 0.000 0.264 83 G C 0.569 175.560 174.900 0.152 0.000 0.975 83 G CA 0.764 45.918 45.100 0.090 0.000 0.642 83 G HN 0.805 nan 8.290 nan 0.000 0.536 84 T N -0.213 114.465 114.554 0.207 0.000 2.828 84 T HA 0.599 4.950 4.350 0.001 0.000 0.290 84 T C -1.878 173.087 174.700 0.443 0.000 1.019 84 T CA -0.949 61.284 62.100 0.221 0.000 1.031 84 T CB 1.917 70.853 68.868 0.114 0.000 1.001 84 T HN 0.178 nan 8.240 nan 0.000 0.531 85 P HA 0.215 nan 4.420 nan 0.000 0.271 85 P C -0.379 177.321 177.300 0.667 0.000 1.218 85 P CA -0.518 62.829 63.100 0.411 0.000 0.780 85 P CB 0.427 32.283 31.700 0.260 0.000 0.901 86 V N 3.338 123.536 119.914 0.474 0.000 2.149 86 V HA 0.020 4.141 4.120 0.001 0.000 0.245 86 V C 0.975 177.309 176.094 0.399 0.000 1.349 86 V CA 0.418 62.986 62.300 0.446 0.000 1.289 86 V CB -0.978 30.931 31.823 0.143 0.000 1.401 86 V HN 0.612 nan 8.190 nan 0.000 0.501 87 D N 1.156 121.857 120.400 0.501 0.000 2.395 87 D HA 0.064 4.704 4.640 0.001 0.000 0.213 87 D C -0.116 176.430 176.300 0.411 0.000 1.110 87 D CA -0.148 54.082 54.000 0.383 0.000 0.835 87 D CB 0.293 41.300 40.800 0.345 0.000 0.965 87 D HN 0.437 nan 8.370 nan 0.000 0.505 88 Y N 0.395 120.869 120.300 0.289 0.000 2.482 88 Y HA 0.553 5.105 4.550 0.002 0.000 0.334 88 Y C -1.493 174.497 175.900 0.150 0.000 1.091 88 Y CA -1.013 57.195 58.100 0.181 0.000 1.027 88 Y CB 1.439 40.009 38.460 0.184 0.000 1.306 88 Y HN -0.261 nan 8.280 nan 0.000 0.446 89 R N 2.419 122.398 120.500 -0.869 0.000 2.673 89 R HA 0.583 4.924 4.340 0.001 0.000 0.281 89 R C -1.311 174.013 176.300 -1.627 0.000 0.991 89 R CA -1.069 54.349 56.100 -1.136 0.000 0.896 89 R CB 2.269 32.297 30.300 -0.454 0.000 1.201 89 R HN 0.643 nan 8.270 nan 0.000 0.457 90 T N 1.827 115.081 114.554 -2.166 0.000 3.839 90 T HA 0.255 4.606 4.350 0.001 0.000 0.230 90 T C -1.155 172.862 174.700 -1.138 0.000 1.095 90 T CA -0.509 60.753 62.100 -1.398 0.000 1.470 90 T CB -0.068 68.140 68.868 -1.101 0.000 0.881 90 T HN 0.405 nan 8.240 nan 0.000 0.637 91 W N 1.587 122.506 121.300 -0.635 0.000 2.193 91 W HA 0.352 5.014 4.660 0.002 0.000 0.338 91 W C 1.286 177.674 176.519 -0.217 0.000 1.310 91 W CA -0.851 56.316 57.345 -0.296 0.000 1.243 91 W CB 0.236 29.573 29.460 -0.205 0.000 1.165 91 W HN 0.349 nan 8.180 nan 0.000 0.566 92 c N 3.861 122.561 118.600 0.167 0.000 2.775 92 c HA 0.050 4.620 4.570 0.001 0.000 0.391 92 c C -1.514 172.611 174.090 0.058 0.000 1.295 92 c CA -0.908 55.466 56.329 0.075 0.000 2.119 92 c CB -0.766 41.797 42.510 0.089 0.000 2.705 92 c HN 0.327 nan 8.230 nan 0.000 0.710 93 P HA 0.099 nan 4.420 nan 0.000 0.264 93 P C 0.753 178.052 177.300 -0.002 0.000 1.183 93 P CA 1.922 65.023 63.100 0.002 0.000 0.763 93 P CB 0.259 31.957 31.700 -0.004 0.000 0.807 94 T N -0.720 113.822 114.554 -0.021 0.000 6.974 94 T HA -0.183 4.168 4.350 0.001 0.000 0.287 94 T C 0.279 174.935 174.700 -0.073 0.000 2.146 94 T CA 0.982 63.058 62.100 -0.040 0.000 3.451 94 T CB -1.831 67.020 68.868 -0.027 0.000 1.630 94 T HN 0.414 nan 8.240 nan 0.000 1.173 95 K N 2.201 122.556 120.400 -0.075 0.000 2.123 95 K HA 0.674 4.995 4.320 0.001 0.000 0.248 95 K C -2.500 173.812 176.600 -0.481 0.000 0.969 95 K CA -2.383 53.795 56.287 -0.182 0.000 0.882 95 K CB 0.962 33.462 32.500 -0.000 0.000 1.080 95 K HN 0.279 nan 8.250 nan 0.000 0.441 96 P HA 0.219 nan 4.420 nan 0.000 0.276 96 P C 0.005 177.106 177.300 -0.331 0.000 1.244 96 P CA -0.364 62.245 63.100 -0.819 0.000 0.801 96 P CB 0.797 31.666 31.700 -1.385 0.000 1.006 97 N N 0.575 119.180 118.700 -0.158 0.000 2.409 97 N HA -0.092 4.649 4.740 0.001 0.000 0.179 97 N C -0.286 175.194 175.510 -0.050 0.000 1.032 97 N CA 0.636 53.640 53.050 -0.076 0.000 0.898 97 N CB -0.352 38.118 38.487 -0.029 0.000 0.971 97 N HN 0.454 nan 8.380 nan 0.000 0.441 98 D N 0.393 120.788 120.400 -0.009 0.000 2.772 98 D HA -0.173 4.467 4.640 0.001 0.000 0.233 98 D C -0.381 175.893 176.300 -0.043 0.000 1.143 98 D CA 0.621 54.619 54.000 -0.004 0.000 0.700 98 D CB -1.613 39.173 40.800 -0.023 0.000 1.076 98 D HN 0.391 nan 8.370 nan 0.000 0.430 99 I N 0.473 121.029 120.570 -0.025 0.000 2.342 99 I HA 0.100 4.271 4.170 0.001 0.000 0.291 99 I C 2.032 178.118 176.117 -0.052 0.000 1.010 99 I CA -0.738 60.541 61.300 -0.034 0.000 1.308 99 I CB 1.177 39.169 38.000 -0.014 0.000 1.400 99 I HN -0.114 nan 8.210 nan 0.000 0.488 100 L N 3.989 125.168 121.223 -0.074 0.000 2.191 100 L HA -0.187 4.154 4.340 0.001 0.000 0.212 100 L C 2.538 179.363 176.870 -0.075 0.000 1.103 100 L CA 1.293 56.072 54.840 -0.101 0.000 0.769 100 L CB -0.321 41.679 42.059 -0.099 0.000 0.908 100 L HN 0.877 nan 8.230 nan 0.000 0.438 101 S N -1.579 114.096 115.700 -0.042 0.000 2.440 101 S HA -0.148 4.322 4.470 0.001 0.000 0.238 101 S C 0.395 174.994 174.600 -0.001 0.000 1.010 101 S CA 1.010 59.198 58.200 -0.020 0.000 0.972 101 S CB -0.268 62.930 63.200 -0.004 0.000 0.774 101 S HN 0.354 nan 8.310 nan 0.000 0.501 102 D N 0.461 120.866 120.400 0.009 0.000 2.513 102 D HA 0.356 4.997 4.640 0.001 0.000 0.295 102 D C -0.017 176.329 176.300 0.076 0.000 1.202 102 D CA -0.437 53.601 54.000 0.062 0.000 0.849 102 D CB 0.708 41.559 40.800 0.086 0.000 1.116 102 D HN 0.501 nan 8.370 nan 0.000 0.502 103 c N -1.144 117.452 118.600 -0.007 0.000 2.994 103 c HA 0.542 5.113 4.570 0.001 0.000 0.284 103 c C 0.348 174.363 174.090 -0.125 0.000 1.404 103 c CA -0.815 55.458 56.329 -0.094 0.000 1.775 103 c CB -1.585 40.769 42.510 -0.260 0.000 2.458 103 c HN 0.364 nan 8.230 nan 0.000 0.593 104 c N 1.942 120.508 118.600 -0.057 0.000 2.382 104 c HA 0.660 5.231 4.570 0.001 0.000 0.327 104 c C 0.164 174.416 174.090 0.271 0.000 1.250 104 c CA -0.311 55.834 56.329 -0.307 0.000 1.707 104 c CB 1.052 42.995 42.510 -0.944 0.000 2.272 104 c HN 0.758 nan 8.230 nan 0.000 0.506 105 M N 4.333 124.112 119.600 0.298 0.000 2.233 105 M HA 0.375 4.856 4.480 0.001 0.000 0.355 105 M C -0.416 176.169 176.300 0.474 0.000 1.191 105 M CA 0.260 55.736 55.300 0.294 0.000 1.101 105 M CB 0.747 33.318 32.600 -0.048 0.000 1.592 105 M HN 0.923 nan 8.290 nan 0.000 0.461 106 Q N 4.127 124.101 119.800 0.291 0.000 2.451 106 Q HA 0.571 4.911 4.340 0.001 0.000 0.281 106 Q C -1.609 174.389 176.000 -0.004 0.000 1.099 106 Q CA -1.075 54.817 55.803 0.149 0.000 0.806 106 Q CB 2.146 30.794 28.738 -0.150 0.000 1.419 106 Q HN 0.717 nan 8.270 nan 0.000 0.427 107 M N 2.476 122.057 119.600 -0.031 0.000 2.162 107 M HA 0.223 4.704 4.480 0.001 0.000 0.356 107 M C 0.200 176.478 176.300 -0.037 0.000 1.303 107 M CA -0.292 55.040 55.300 0.052 0.000 1.116 107 M CB 1.123 33.757 32.600 0.056 0.000 1.632 107 M HN 0.881 nan 8.290 nan 0.000 0.469 108 T N 0.044 114.603 114.554 0.010 0.000 2.770 108 T HA 0.450 4.801 4.350 0.001 0.000 0.281 108 T C 1.130 175.794 174.700 -0.060 0.000 0.981 108 T CA -0.407 61.662 62.100 -0.052 0.000 0.955 108 T CB 0.958 69.825 68.868 -0.001 0.000 1.060 108 T HN 0.691 nan 8.240 nan 0.000 0.531 109 A N -0.044 122.736 122.820 -0.067 0.000 2.206 109 A HA 0.526 4.847 4.320 0.001 0.000 0.211 109 A C 1.508 179.073 177.584 -0.031 0.000 1.158 109 A CA 0.367 52.372 52.037 -0.053 0.000 0.761 109 A CB -1.361 17.610 19.000 -0.048 0.000 0.801 109 A HN 1.295 nan 8.150 nan 0.000 0.473 110 A N -0.626 122.182 122.820 -0.019 0.000 2.520 110 A HA 0.336 4.657 4.320 0.001 0.000 0.235 110 A C 1.483 179.057 177.584 -0.018 0.000 1.065 110 A CA 0.220 52.249 52.037 -0.014 0.000 0.764 110 A CB 0.146 19.142 19.000 -0.006 0.000 1.002 110 A HN 0.469 nan 8.150 nan 0.000 0.502 111 V N 1.727 121.629 119.914 -0.020 0.000 2.392 111 V HA -0.235 3.886 4.120 0.001 0.000 0.249 111 V C 2.178 178.259 176.094 -0.022 0.000 1.059 111 V CA 2.570 64.856 62.300 -0.024 0.000 1.051 111 V CB -0.860 30.949 31.823 -0.023 0.000 0.658 111 V HN 1.071 nan 8.190 nan 0.000 0.455 112 D N -0.677 119.711 120.400 -0.019 0.000 2.363 112 D HA -0.151 4.490 4.640 0.001 0.000 0.226 112 D C 0.980 177.276 176.300 -0.005 0.000 1.020 112 D CA 0.217 54.205 54.000 -0.019 0.000 0.892 112 D CB -0.304 40.480 40.800 -0.028 0.000 0.900 112 D HN 0.351 nan 8.370 nan 0.000 0.531 113 K N -0.177 120.228 120.400 0.008 0.000 3.069 113 K HA -0.181 4.140 4.320 0.001 0.000 0.267 113 K C 0.493 177.159 176.600 0.110 0.000 1.082 113 K CA 0.850 57.167 56.287 0.051 0.000 0.782 113 K CB -3.138 29.395 32.500 0.055 0.000 1.230 113 K HN 0.660 nan 8.250 nan 0.000 0.488 114 c N -0.765 117.856 118.600 0.034 0.000 2.702 114 c HA 0.296 4.867 4.570 0.001 0.000 0.411 114 c C 1.160 175.350 174.090 0.167 0.000 1.286 114 c CA -1.050 55.269 56.329 -0.018 0.000 1.979 114 c CB -0.215 42.264 42.510 -0.052 0.000 2.728 114 c HN 0.298 nan 8.230 nan 0.000 0.652 115 W N 1.314 122.550 121.300 -0.106 0.000 2.303 115 W HA 0.618 5.279 4.660 0.002 0.000 0.334 115 W C 0.178 176.792 176.519 0.159 0.000 1.197 115 W CA 0.097 57.358 57.345 -0.139 0.000 1.262 115 W CB 0.138 29.212 29.460 -0.643 0.000 1.153 115 W HN 0.788 nan 8.180 nan 0.000 0.596 116 D N 0.328 120.991 120.400 0.437 0.000 2.602 116 D HA 0.165 4.806 4.640 0.001 0.000 0.236 116 D C -1.619 174.936 176.300 0.425 0.000 1.209 116 D CA -0.454 53.804 54.000 0.431 0.000 0.831 116 D CB 1.698 42.628 40.800 0.216 0.000 1.478 116 D HN 0.293 nan 8.370 nan 0.000 0.438 117 D N 2.323 122.925 120.400 0.336 0.000 2.349 117 D HA 0.356 4.997 4.640 0.001 0.000 0.232 117 D C -0.411 176.056 176.300 0.278 0.000 1.071 117 D CA -0.533 53.681 54.000 0.357 0.000 0.832 117 D CB 1.133 42.187 40.800 0.422 0.000 1.086 117 D HN 0.111 nan 8.370 nan 0.000 0.504 118 L N 1.624 123.052 121.223 0.341 0.000 2.279 118 L HA 0.507 4.848 4.340 0.001 0.000 0.262 118 L C -2.460 174.607 176.870 0.329 0.000 1.019 118 L CA -2.287 52.741 54.840 0.313 0.000 0.823 118 L CB 1.820 44.081 42.059 0.336 0.000 1.358 118 L HN 0.148 nan 8.230 nan 0.000 0.432 119 P HA 0.078 nan 4.420 nan 0.000 0.264 119 P C 0.557 178.042 177.300 0.309 0.000 1.193 119 P CA -0.056 63.171 63.100 0.213 0.000 0.763 119 P CB 0.463 32.264 31.700 0.169 0.000 0.810 120 c N 5.142 123.802 118.600 0.101 0.000 2.411 120 c HA -0.084 4.487 4.570 0.001 0.000 0.279 120 c C -0.289 173.890 174.090 0.148 0.000 1.288 120 c CA 1.136 57.442 56.329 -0.038 0.000 1.764 120 c CB -2.000 40.406 42.510 -0.173 0.000 1.974 120 c HN 0.641 nan 8.230 nan 0.000 0.498 121 P HA 0.092 nan 4.420 nan 0.000 0.242 121 P C 0.443 177.901 177.300 0.263 0.000 1.197 121 P CA 0.814 64.025 63.100 0.184 0.000 0.765 121 P CB -0.130 31.639 31.700 0.115 0.000 0.936 122 A N -0.006 123.060 122.820 0.411 0.000 2.483 122 A HA 0.231 4.552 4.320 0.001 0.000 0.238 122 A C 0.581 178.314 177.584 0.249 0.000 1.070 122 A CA 0.340 52.542 52.037 0.275 0.000 0.770 122 A CB -0.184 18.988 19.000 0.287 0.000 1.008 122 A HN 0.088 nan 8.150 nan 0.000 0.497 123 S N 1.893 117.502 115.700 -0.152 0.000 2.420 123 S HA 0.532 5.003 4.470 0.001 0.000 0.313 123 S C -0.657 173.698 174.600 -0.408 0.000 1.079 123 S CA -0.570 57.575 58.200 -0.092 0.000 1.104 123 S CB -0.403 62.761 63.200 -0.060 0.000 0.969 123 S HN 0.721 nan 8.310 nan 0.000 0.471 124 H N 1.514 120.627 119.070 0.071 0.000 2.961 124 H HA 0.511 5.068 4.556 0.002 0.000 0.371 124 H C 0.294 175.621 175.328 -0.002 0.000 1.190 124 H CA -0.542 55.413 56.048 -0.155 0.000 1.138 124 H CB 1.557 30.914 29.762 -0.674 0.000 1.816 124 H HN 0.708 nan 8.280 nan 0.000 0.551 125 A N 1.511 124.393 122.820 0.103 0.000 2.433 125 A HA 0.441 4.762 4.320 0.001 0.000 0.250 125 A C 0.336 177.990 177.584 0.116 0.000 1.113 125 A CA 0.616 52.699 52.037 0.078 0.000 0.794 125 A CB 0.031 19.037 19.000 0.009 0.000 1.067 125 A HN 0.791 nan 8.150 nan 0.000 0.510 126 S N -1.461 114.296 115.700 0.096 0.000 2.656 126 S HA 0.688 5.158 4.470 0.001 0.000 0.273 126 S C -0.961 173.671 174.600 0.053 0.000 1.168 126 S CA -0.414 57.868 58.200 0.136 0.000 0.817 126 S CB 0.971 64.293 63.200 0.203 0.000 1.146 126 S HN 1.458 nan 8.310 nan 0.000 0.475 127 I N 0.599 121.213 120.570 0.074 0.000 2.534 127 I HA 0.645 4.816 4.170 0.001 0.000 0.288 127 I C -1.149 175.029 176.117 0.102 0.000 1.077 127 I CA -0.165 61.172 61.300 0.061 0.000 1.051 127 I CB 1.152 39.197 38.000 0.076 0.000 1.234 127 I HN 1.029 nan 8.210 nan 0.000 0.425 128 c N 5.627 124.276 118.600 0.081 0.000 2.358 128 c HA 0.997 5.567 4.570 0.001 0.000 0.354 128 c C 0.366 174.555 174.090 0.165 0.000 1.183 128 c CA -0.328 56.066 56.329 0.107 0.000 2.150 128 c CB 0.820 43.372 42.510 0.070 0.000 2.361 128 c HN 0.873 nan 8.230 nan 0.000 0.535 129 A N 1.640 124.560 122.820 0.166 0.000 2.556 129 A HA 0.975 5.296 4.320 0.001 0.000 0.294 129 A C -1.041 176.585 177.584 0.070 0.000 1.091 129 A CA -0.586 51.438 52.037 -0.022 0.000 0.704 129 A CB 1.397 20.178 19.000 -0.364 0.000 1.300 129 A HN 0.986 nan 8.150 nan 0.000 0.406 130 K N -0.006 120.347 120.400 -0.078 0.000 2.615 130 K HA 0.761 5.082 4.320 0.001 0.000 0.291 130 K C -0.401 176.087 176.600 -0.187 0.000 1.017 130 K CA -0.455 55.750 56.287 -0.137 0.000 0.882 130 K CB 1.471 33.827 32.500 -0.240 0.000 1.522 130 K HN 1.431 nan 8.250 nan 0.000 0.412 131 A N 0.892 123.620 122.820 -0.153 0.000 2.498 131 A HA 0.492 4.812 4.320 0.001 0.000 0.239 131 A C 0.440 177.937 177.584 -0.145 0.000 1.068 131 A CA 0.300 52.257 52.037 -0.134 0.000 0.766 131 A CB -0.155 18.779 19.000 -0.110 0.000 1.003 131 A HN 0.838 nan 8.150 nan 0.000 0.497 132 A N 1.905 124.664 122.820 -0.103 0.000 2.366 132 A HA 0.561 4.882 4.320 0.001 0.000 0.250 132 A C 0.374 177.924 177.584 -0.057 0.000 1.099 132 A CA -0.108 51.887 52.037 -0.071 0.000 0.794 132 A CB -0.020 18.964 19.000 -0.026 0.000 1.056 132 A HN 0.761 nan 8.150 nan 0.000 0.499 133 I N 0.000 120.560 120.570 -0.017 0.000 2.984 133 I HA 0.000 4.171 4.170 0.001 0.000 0.288 133 I CA 0.000 61.320 61.300 0.033 0.000 1.566 133 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 133 I HN 0.000 nan 8.210 nan 0.000 0.494