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 3cnm_1_B DATA FIRST_RESID 8 DATA SEQUENCE ENTSENRAQV AARQHNRKIV EQYMHTRGEA RLKRHLLFTE DGVGGLWTTD DATA SEQUENCE SGQPIAIRGR EKLGEHAVWS LQCFPDWVWT DIQIFETQDP NWFWVECRGE DATA SEQUENCE GAIVFPGYPR GQYRNHFLHS FRFENGLIKE QREFMNPCEQ FRSLGIEVPE DATA SEQUENCE VRRDGLPS 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.600 176.600 -0.001 0.000 1.382 8 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 8 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 9 N N 2.904 121.603 118.700 -0.001 0.000 2.602 9 N HA 0.215 4.955 4.740 0.001 0.000 0.238 9 N C -1.395 174.114 175.510 -0.000 0.000 1.084 9 N CA 0.220 53.269 53.050 -0.001 0.000 0.952 9 N CB 0.743 39.230 38.487 -0.001 0.000 1.244 9 N HN 0.486 nan 8.380 nan 0.000 0.512 10 T N -0.801 113.753 114.554 -0.000 0.000 2.908 10 T HA 0.292 4.642 4.350 0.001 0.000 0.290 10 T C 1.380 176.080 174.700 0.000 0.000 1.034 10 T CA -0.415 61.685 62.100 0.000 0.000 1.010 10 T CB 1.160 70.029 68.868 0.001 0.000 1.068 10 T HN 0.254 nan 8.240 nan 0.000 0.481 11 S N 0.749 116.449 115.700 -0.000 0.000 2.402 11 S HA -0.192 4.278 4.470 0.001 0.000 0.233 11 S C 1.468 176.068 174.600 0.000 0.000 1.030 11 S CA 1.046 59.246 58.200 -0.000 0.000 1.003 11 S CB -0.627 62.573 63.200 -0.001 0.000 0.813 11 S HN 0.739 nan 8.310 nan 0.000 0.477 12 E N 1.584 121.785 120.200 0.001 0.000 2.107 12 E HA 0.016 4.367 4.350 0.001 0.000 0.191 12 E C 1.818 178.419 176.600 0.003 0.000 0.982 12 E CA 0.591 56.993 56.400 0.003 0.000 0.809 12 E CB -0.439 29.263 29.700 0.004 0.000 0.756 12 E HN 0.552 nan 8.360 nan 0.000 0.459 13 N N 0.984 119.686 118.700 0.002 0.000 2.188 13 N HA -0.074 4.666 4.740 0.001 0.000 0.184 13 N C 1.796 177.308 175.510 0.002 0.000 1.018 13 N CA 0.625 53.677 53.050 0.002 0.000 0.858 13 N CB -0.175 38.313 38.487 0.001 0.000 0.989 13 N HN 0.144 nan 8.380 nan 0.000 0.426 14 R N 0.631 121.132 120.500 0.001 0.000 2.096 14 R HA 0.032 4.372 4.340 0.001 0.000 0.235 14 R C 2.097 178.397 176.300 0.001 0.000 1.127 14 R CA 1.172 57.272 56.100 0.001 0.000 0.968 14 R CB -0.266 30.034 30.300 -0.001 0.000 0.861 14 R HN 0.168 nan 8.270 nan 0.000 0.440 15 A N 1.076 123.896 122.820 -0.000 0.000 1.933 15 A HA -0.201 4.119 4.320 0.001 0.000 0.218 15 A C 2.046 179.631 177.584 0.001 0.000 1.175 15 A CA 1.165 53.200 52.037 -0.002 0.000 0.628 15 A CB -0.308 18.691 19.000 -0.002 0.000 0.814 15 A HN 0.313 nan 8.150 nan 0.000 0.444 16 Q N -0.561 119.243 119.800 0.005 0.000 2.046 16 Q HA -0.099 4.241 4.340 0.001 0.000 0.200 16 Q C 2.245 178.252 176.000 0.013 0.000 0.975 16 Q CA 1.582 57.391 55.803 0.010 0.000 0.836 16 Q CB -0.354 28.390 28.738 0.010 0.000 0.896 16 Q HN 0.492 nan 8.270 nan 0.000 0.428 17 V N 1.241 121.161 119.914 0.010 0.000 2.287 17 V HA -0.316 3.804 4.120 0.001 0.000 0.248 17 V C 2.344 178.448 176.094 0.017 0.000 1.053 17 V CA 1.992 64.299 62.300 0.012 0.000 1.027 17 V CB -1.025 30.803 31.823 0.007 0.000 0.646 17 V HN 0.393 nan 8.190 nan 0.000 0.447 18 A N -0.163 122.663 122.820 0.011 0.000 1.902 18 A HA -0.131 4.189 4.320 0.001 0.000 0.217 18 A C 2.445 180.044 177.584 0.024 0.000 1.181 18 A CA 2.188 54.233 52.037 0.013 0.000 0.623 18 A CB -0.861 18.140 19.000 0.001 0.000 0.818 18 A HN 0.588 nan 8.150 nan 0.000 0.443 19 A N -0.331 122.496 122.820 0.012 0.000 1.883 19 A HA -0.218 4.102 4.320 0.001 0.000 0.217 19 A C 2.275 179.878 177.584 0.033 0.000 1.186 19 A CA 1.929 53.971 52.037 0.009 0.000 0.624 19 A CB -0.566 18.436 19.000 0.004 0.000 0.822 19 A HN 0.552 nan 8.150 nan 0.000 0.444 20 R N -0.576 119.958 120.500 0.056 0.000 2.091 20 R HA -0.199 4.141 4.340 0.001 0.000 0.238 20 R C 2.427 178.796 176.300 0.114 0.000 1.136 20 R CA 1.951 58.132 56.100 0.134 0.000 0.959 20 R CB -0.306 30.044 30.300 0.085 0.000 0.856 20 R HN 0.725 nan 8.270 nan 0.000 0.437 21 Q N -1.411 118.418 119.800 0.049 0.000 2.084 21 Q HA -0.236 4.104 4.340 0.001 0.000 0.202 21 Q C 1.999 177.966 176.000 -0.056 0.000 0.978 21 Q CA 1.959 57.765 55.803 0.005 0.000 0.844 21 Q CB -0.223 28.520 28.738 0.009 0.000 0.898 21 Q HN 0.551 nan 8.270 nan 0.000 0.426 22 H N 0.847 119.843 119.070 -0.123 0.000 2.293 22 H HA -0.086 4.470 4.556 0.001 0.000 0.300 22 H C 1.697 176.841 175.328 -0.306 0.000 1.082 22 H CA 1.920 57.869 56.048 -0.165 0.000 1.308 22 H CB 0.124 29.806 29.762 -0.133 0.000 1.375 22 H HN 0.163 nan 8.280 nan 0.000 0.495 23 N N 0.449 118.926 118.700 -0.372 0.000 2.120 23 N HA -0.152 4.589 4.740 0.001 0.000 0.188 23 N C 2.042 176.910 175.510 -1.071 0.000 1.024 23 N CA 1.127 53.576 53.050 -1.002 0.000 0.852 23 N CB -0.441 37.274 38.487 -1.287 0.000 1.003 23 N HN 0.406 nan 8.380 nan 0.000 0.424 24 R N 1.455 121.490 120.500 -0.776 0.000 2.096 24 R HA -0.139 4.202 4.340 0.001 0.000 0.240 24 R C 2.052 178.074 176.300 -0.464 0.000 1.139 24 R CA 1.653 57.364 56.100 -0.648 0.000 0.952 24 R CB -0.097 30.104 30.300 -0.165 0.000 0.854 24 R HN 0.156 nan 8.270 nan 0.000 0.436 25 K N 0.117 120.289 120.400 -0.380 0.000 2.074 25 K HA -0.164 4.156 4.320 0.001 0.000 0.209 25 K C 1.960 178.373 176.600 -0.312 0.000 1.048 25 K CA 1.713 57.816 56.287 -0.306 0.000 0.926 25 K CB -0.039 32.278 32.500 -0.306 0.000 0.713 25 K HN 0.155 nan 8.250 nan 0.000 0.444 26 I N 0.833 121.163 120.570 -0.400 0.000 2.252 26 I HA -0.202 3.968 4.170 0.001 0.000 0.245 26 I C 2.348 178.310 176.117 -0.259 0.000 1.102 26 I CA 0.912 62.059 61.300 -0.255 0.000 1.385 26 I CB -1.049 36.878 38.000 -0.122 0.000 1.064 26 I HN 0.032 nan 8.210 nan 0.000 0.414 27 V N 1.030 120.677 119.914 -0.446 0.000 2.282 27 V HA -0.261 3.859 4.120 0.001 0.000 0.249 27 V C 2.602 178.474 176.094 -0.371 0.000 1.057 27 V CA 1.732 63.623 62.300 -0.682 0.000 1.032 27 V CB -0.676 30.646 31.823 -0.835 0.000 0.645 27 V HN 0.393 nan 8.190 nan 0.000 0.447 28 E N -0.096 119.966 120.200 -0.230 0.000 2.058 28 E HA -0.288 4.063 4.350 0.001 0.000 0.194 28 E C 2.315 178.964 176.600 0.082 0.000 0.997 28 E CA 1.709 58.091 56.400 -0.029 0.000 0.801 28 E CB -0.262 29.404 29.700 -0.056 0.000 0.746 28 E HN 0.705 nan 8.360 nan 0.000 0.450 29 Q N -0.374 119.421 119.800 -0.008 0.000 2.061 29 Q HA -0.199 4.141 4.340 0.001 0.000 0.204 29 Q C 2.072 178.130 176.000 0.098 0.000 0.984 29 Q CA 1.630 57.457 55.803 0.039 0.000 0.846 29 Q CB -0.351 28.379 28.738 -0.014 0.000 0.902 29 Q HN 0.370 nan 8.270 nan 0.000 0.421 30 Y N 0.429 120.679 120.300 -0.083 0.000 2.097 30 Y HA -0.290 4.260 4.550 0.000 0.000 0.282 30 Y C 2.057 177.949 175.900 -0.013 0.000 1.152 30 Y CA 1.338 59.411 58.100 -0.045 0.000 1.136 30 Y CB 0.095 38.466 38.460 -0.148 0.000 0.975 30 Y HN 0.108 nan 8.280 nan 0.000 0.498 31 M N -0.678 119.014 119.600 0.153 0.000 2.374 31 M HA -0.160 4.321 4.480 0.001 0.000 0.264 31 M C 1.210 177.450 176.300 -0.100 0.000 1.067 31 M CA 1.480 56.749 55.300 -0.052 0.000 1.103 31 M CB -1.063 31.403 32.600 -0.225 0.000 1.402 31 M HN 0.419 nan 8.290 nan 0.000 0.444 32 H N -0.888 118.249 119.070 0.112 0.000 2.529 32 H HA 0.198 4.755 4.556 0.001 0.000 0.277 32 H C 0.022 175.402 175.328 0.088 0.000 1.004 32 H CA 0.129 56.237 56.048 0.101 0.000 1.167 32 H CB 0.159 29.946 29.762 0.042 0.000 1.445 32 H HN 0.139 nan 8.280 nan 0.000 0.554 33 T N 2.569 117.211 114.554 0.146 0.000 2.761 33 T HA 0.307 4.657 4.350 0.001 0.000 0.296 33 T C 0.665 175.422 174.700 0.096 0.000 0.934 33 T CA -0.061 62.092 62.100 0.087 0.000 1.091 33 T CB 0.986 69.858 68.868 0.006 0.000 0.896 33 T HN 0.266 nan 8.240 nan 0.000 0.515 34 R N 1.484 122.030 120.500 0.076 0.000 2.837 34 R HA 0.690 5.030 4.340 0.001 0.000 0.271 34 R C 0.852 177.182 176.300 0.050 0.000 0.993 34 R CA -0.533 55.602 56.100 0.058 0.000 0.931 34 R CB 1.871 32.197 30.300 0.043 0.000 1.206 34 R HN 0.838 nan 8.270 nan 0.000 0.474 35 G N 1.268 110.096 108.800 0.047 0.000 2.566 35 G HA2 -0.328 3.633 3.960 0.001 0.000 0.280 35 G HA3 -0.328 3.633 3.960 0.001 0.000 0.280 35 G C 0.533 175.459 174.900 0.043 0.000 1.225 35 G CA 0.293 45.417 45.100 0.041 0.000 0.966 35 G HN 0.618 nan 8.290 nan 0.000 0.560 36 E N 0.608 120.830 120.200 0.037 0.000 2.268 36 E HA 0.019 4.369 4.350 0.001 0.000 0.195 36 E C 2.876 179.504 176.600 0.046 0.000 0.995 36 E CA 1.434 57.857 56.400 0.038 0.000 0.836 36 E CB -0.587 29.131 29.700 0.031 0.000 0.763 36 E HN 0.882 nan 8.360 nan 0.000 0.491 37 A N 1.451 124.297 122.820 0.044 0.000 2.076 37 A HA -0.210 4.110 4.320 0.001 0.000 0.220 37 A C 2.105 179.724 177.584 0.058 0.000 1.160 37 A CA 1.178 53.243 52.037 0.047 0.000 0.653 37 A CB -0.477 18.547 19.000 0.040 0.000 0.801 37 A HN 0.129 nan 8.150 nan 0.000 0.455 38 R N -0.559 119.979 120.500 0.063 0.000 2.159 38 R HA -0.061 4.280 4.340 0.001 0.000 0.237 38 R C 1.673 178.039 176.300 0.111 0.000 1.131 38 R CA 1.255 57.401 56.100 0.075 0.000 0.982 38 R CB -0.493 29.852 30.300 0.076 0.000 0.868 38 R HN 0.538 nan 8.270 nan 0.000 0.453 39 L N 0.455 121.742 121.223 0.106 0.000 2.353 39 L HA -0.157 4.183 4.340 0.001 0.000 0.220 39 L C 1.491 178.510 176.870 0.248 0.000 1.133 39 L CA 1.308 56.231 54.840 0.138 0.000 0.798 39 L CB -0.110 42.008 42.059 0.098 0.000 0.922 39 L HN 0.137 nan 8.230 nan 0.000 0.445 40 K N -0.843 119.665 120.400 0.179 0.000 2.387 40 K HA 0.085 4.405 4.320 0.001 0.000 0.203 40 K C 1.666 178.268 176.600 0.002 0.000 1.030 40 K CA -0.237 56.092 56.287 0.070 0.000 1.099 40 K CB 0.464 32.970 32.500 0.009 0.000 0.863 40 K HN 0.088 nan 8.250 nan 0.000 0.529 41 R N 1.519 122.100 120.500 0.135 0.000 2.127 41 R HA -0.159 4.182 4.340 0.001 0.000 0.238 41 R C 2.214 178.675 176.300 0.269 0.000 1.134 41 R CA 1.640 57.825 56.100 0.140 0.000 0.975 41 R CB -0.165 30.171 30.300 0.060 0.000 0.865 41 R HN 0.426 nan 8.270 nan 0.000 0.447 42 H N -0.087 119.090 119.070 0.178 0.000 2.489 42 H HA -0.120 4.436 4.556 0.001 0.000 0.295 42 H C 1.779 177.268 175.328 0.269 0.000 1.082 42 H CA 1.060 57.213 56.048 0.174 0.000 1.295 42 H CB -0.547 29.228 29.762 0.022 0.000 1.380 42 H HN 0.294 nan 8.280 nan 0.000 0.548 43 L N 0.708 121.792 121.223 -0.231 0.000 2.362 43 L HA -0.072 4.269 4.340 0.001 0.000 0.219 43 L C 2.330 179.244 176.870 0.074 0.000 1.134 43 L CA 0.398 55.160 54.840 -0.129 0.000 0.807 43 L CB -0.253 41.681 42.059 -0.208 0.000 0.927 43 L HN 0.207 nan 8.230 nan 0.000 0.447 44 L N -1.441 119.887 121.223 0.175 0.000 2.552 44 L HA 0.028 4.368 4.340 0.001 0.000 0.227 44 L C 0.360 177.245 176.870 0.024 0.000 1.146 44 L CA 0.188 55.090 54.840 0.104 0.000 0.858 44 L CB -0.212 41.901 42.059 0.091 0.000 0.969 44 L HN 0.052 nan 8.230 nan 0.000 0.451 45 F N -0.168 119.815 119.950 0.054 0.000 2.432 45 F HA 0.230 4.758 4.527 0.000 0.000 0.329 45 F C 1.337 177.154 175.800 0.028 0.000 1.076 45 F CA -1.027 56.990 58.000 0.029 0.000 1.018 45 F CB 1.180 40.213 39.000 0.055 0.000 1.201 45 F HN -0.145 nan 8.300 nan 0.000 0.489 46 T N -1.846 112.813 114.554 0.174 0.000 2.855 46 T HA -0.020 4.331 4.350 0.001 0.000 0.322 46 T C 1.068 175.852 174.700 0.142 0.000 1.088 46 T CA -0.270 61.903 62.100 0.121 0.000 1.104 46 T CB 0.783 69.695 68.868 0.073 0.000 0.996 46 T HN 0.865 nan 8.240 nan 0.000 0.549 47 E N 0.781 121.038 120.200 0.096 0.000 2.118 47 E HA -0.223 4.127 4.350 0.001 0.000 0.195 47 E C 1.154 177.795 176.600 0.068 0.000 0.992 47 E CA 1.587 58.036 56.400 0.082 0.000 0.804 47 E CB -0.128 29.607 29.700 0.058 0.000 0.741 47 E HN 0.882 nan 8.360 nan 0.000 0.458 48 D N -0.441 119.995 120.400 0.060 0.000 2.358 48 D HA 0.079 4.719 4.640 0.001 0.000 0.224 48 D C 0.486 176.819 176.300 0.056 0.000 1.123 48 D CA -0.065 53.962 54.000 0.044 0.000 0.833 48 D CB -0.227 40.592 40.800 0.031 0.000 0.946 48 D HN 0.128 nan 8.370 nan 0.000 0.505 49 G N -0.024 108.839 108.800 0.105 0.000 2.491 49 G HA2 0.388 4.349 3.960 0.001 0.000 0.238 49 G HA3 0.388 4.349 3.960 0.001 0.000 0.238 49 G C -0.286 174.671 174.900 0.095 0.000 1.277 49 G CA -0.285 44.925 45.100 0.183 0.000 0.851 49 G HN 0.127 nan 8.290 nan 0.000 0.573 50 V N 1.096 121.076 119.914 0.111 0.000 2.628 50 V HA 0.865 4.985 4.120 0.001 0.000 0.306 50 V C 0.769 176.918 176.094 0.092 0.000 1.045 50 V CA 0.108 62.441 62.300 0.054 0.000 0.905 50 V CB 1.600 33.472 31.823 0.082 0.000 0.997 50 V HN 1.138 nan 8.190 nan 0.000 0.436 51 G N 1.170 109.980 108.800 0.016 0.000 2.798 51 G HA2 0.911 4.871 3.960 0.001 0.000 0.286 51 G HA3 0.911 4.871 3.960 0.001 0.000 0.286 51 G C -0.364 174.618 174.900 0.136 0.000 1.389 51 G CA -0.224 44.915 45.100 0.065 0.000 0.894 51 G HN 1.435 nan 8.290 nan 0.000 0.488 52 G N -1.761 107.140 108.800 0.167 0.000 2.346 52 G HA2 0.469 4.429 3.960 0.001 0.000 0.294 52 G HA3 0.469 4.429 3.960 0.001 0.000 0.294 52 G C -1.921 173.150 174.900 0.286 0.000 1.294 52 G CA -0.263 44.937 45.100 0.166 0.000 0.962 52 G HN 1.521 nan 8.290 nan 0.000 0.508 53 L N 0.634 121.961 121.223 0.175 0.000 2.264 53 L HA 0.680 5.020 4.340 0.001 0.000 0.289 53 L C 0.538 177.461 176.870 0.088 0.000 1.044 53 L CA -0.670 54.255 54.840 0.142 0.000 0.807 53 L CB 0.719 42.843 42.059 0.109 0.000 1.192 53 L HN 0.695 nan 8.230 nan 0.000 0.425 54 W N 3.054 124.148 121.300 -0.345 0.000 3.211 54 W HA 0.111 4.772 4.660 0.000 0.000 0.292 54 W C 0.093 176.505 176.519 -0.178 0.000 1.268 54 W CA 0.218 57.349 57.345 -0.356 0.000 1.702 54 W CB 0.514 29.525 29.460 -0.749 0.000 1.092 54 W HN 0.589 nan 8.180 nan 0.000 0.643 55 T N -0.736 113.835 114.554 0.029 0.000 2.963 55 T HA 0.389 4.740 4.350 0.001 0.000 0.343 55 T C -0.057 174.660 174.700 0.029 0.000 1.146 55 T CA -0.329 61.810 62.100 0.066 0.000 1.016 55 T CB 1.304 70.238 68.868 0.111 0.000 1.046 55 T HN -0.099 nan 8.240 nan 0.000 0.496 56 T N -0.804 113.757 114.554 0.011 0.000 2.907 56 T HA 0.460 4.811 4.350 0.001 0.000 0.290 56 T C 0.794 175.525 174.700 0.052 0.000 1.066 56 T CA -0.395 61.720 62.100 0.025 0.000 1.012 56 T CB 1.654 70.524 68.868 0.002 0.000 1.184 56 T HN 0.377 nan 8.240 nan 0.000 0.522 57 D N 0.474 120.940 120.400 0.109 0.000 2.218 57 D HA -0.146 4.494 4.640 0.001 0.000 0.204 57 D C 2.000 178.370 176.300 0.116 0.000 0.976 57 D CA 1.399 55.511 54.000 0.187 0.000 0.853 57 D CB -0.266 40.749 40.800 0.359 0.000 0.939 57 D HN 0.528 nan 8.370 nan 0.000 0.481 58 S N -1.249 114.491 115.700 0.067 0.000 2.461 58 S HA 0.205 4.676 4.470 0.001 0.000 0.228 58 S C 2.089 176.698 174.600 0.014 0.000 1.005 58 S CA 0.608 58.827 58.200 0.030 0.000 0.942 58 S CB -0.422 62.779 63.200 0.003 0.000 0.776 58 S HN 0.716 nan 8.310 nan 0.000 0.514 59 G N 0.000 108.806 108.800 0.010 0.000 2.195 59 G HA2 -0.179 3.781 3.960 0.001 0.000 0.246 59 G HA3 -0.179 3.781 3.960 0.001 0.000 0.246 59 G C -0.098 174.777 174.900 -0.042 0.000 0.984 59 G CA 0.151 45.252 45.100 0.002 0.000 0.633 59 G HN 0.554 nan 8.290 nan 0.000 0.525 60 Q N 0.597 120.349 119.800 -0.081 0.000 2.266 60 Q HA 0.540 4.880 4.340 0.001 0.000 0.261 60 Q C -2.532 173.313 176.000 -0.258 0.000 0.985 60 Q CA -1.862 53.847 55.803 -0.156 0.000 0.873 60 Q CB 1.802 30.456 28.738 -0.139 0.000 1.306 60 Q HN 0.193 nan 8.270 nan 0.000 0.447 61 P HA 0.189 nan 4.420 nan 0.000 0.272 61 P C -0.307 176.701 177.300 -0.488 0.000 1.223 61 P CA -0.042 62.643 63.100 -0.690 0.000 0.784 61 P CB 0.532 31.286 31.700 -1.578 0.000 0.923 62 I N 1.312 121.650 120.570 -0.387 0.000 2.241 62 I HA 0.281 4.451 4.170 0.001 0.000 0.294 62 I C 0.514 176.445 176.117 -0.311 0.000 1.145 62 I CA -0.371 60.761 61.300 -0.280 0.000 1.261 62 I CB -0.124 37.768 38.000 -0.180 0.000 1.475 62 I HN 0.276 nan 8.210 nan 0.000 0.533 63 A N 7.595 130.207 122.820 -0.346 0.000 2.309 63 A HA 0.742 5.062 4.320 0.001 0.000 0.298 63 A C -0.295 177.206 177.584 -0.139 0.000 1.165 63 A CA -0.334 51.568 52.037 -0.224 0.000 0.821 63 A CB 0.396 19.277 19.000 -0.198 0.000 1.102 63 A HN 0.655 nan 8.150 nan 0.000 0.500 64 I N 2.646 123.159 120.570 -0.096 0.000 2.382 64 I HA 0.337 4.507 4.170 0.001 0.000 0.286 64 I C 0.072 176.133 176.117 -0.093 0.000 1.002 64 I CA -0.201 61.020 61.300 -0.133 0.000 1.135 64 I CB 1.524 39.392 38.000 -0.221 0.000 1.288 64 I HN 0.628 nan 8.210 nan 0.000 0.448 65 R N 5.109 125.564 120.500 -0.075 0.000 2.246 65 R HA 0.710 5.051 4.340 0.001 0.000 0.332 65 R C -0.137 176.132 176.300 -0.051 0.000 0.974 65 R CA -0.659 55.413 56.100 -0.047 0.000 0.837 65 R CB 1.638 31.920 30.300 -0.030 0.000 1.145 65 R HN 0.917 nan 8.270 nan 0.000 0.467 66 G N 1.545 110.315 108.800 -0.050 0.000 2.674 66 G HA2 -0.180 3.780 3.960 0.001 0.000 0.686 66 G HA3 -0.180 3.780 3.960 0.001 0.000 0.686 66 G C 0.079 174.946 174.900 -0.055 0.000 1.195 66 G CA -0.610 44.473 45.100 -0.030 0.000 0.776 66 G HN 0.649 nan 8.290 nan 0.000 0.654 67 R N 0.200 120.701 120.500 0.001 0.000 2.091 67 R HA -0.099 4.241 4.340 0.001 0.000 0.238 67 R C 2.219 178.529 176.300 0.017 0.000 1.136 67 R CA 2.047 58.178 56.100 0.052 0.000 0.959 67 R CB -0.182 30.207 30.300 0.148 0.000 0.856 67 R HN 0.653 nan 8.270 nan 0.000 0.437 68 E N 0.621 120.818 120.200 -0.006 0.000 2.077 68 E HA -0.168 4.182 4.350 0.001 0.000 0.193 68 E C 1.940 178.472 176.600 -0.113 0.000 0.989 68 E CA 0.987 57.349 56.400 -0.063 0.000 0.800 68 E CB -0.025 29.661 29.700 -0.023 0.000 0.746 68 E HN 0.287 nan 8.360 nan 0.000 0.452 69 K N 0.645 120.994 120.400 -0.085 0.000 2.063 69 K HA -0.103 4.218 4.320 0.001 0.000 0.208 69 K C 2.438 178.984 176.600 -0.090 0.000 1.048 69 K CA 0.621 56.858 56.287 -0.082 0.000 0.928 69 K CB -0.441 32.015 32.500 -0.074 0.000 0.713 69 K HN 0.162 nan 8.250 nan 0.000 0.442 70 L N 0.176 121.316 121.223 -0.138 0.000 2.042 70 L HA -0.161 4.180 4.340 0.001 0.000 0.210 70 L C 2.561 179.357 176.870 -0.123 0.000 1.076 70 L CA 1.581 56.334 54.840 -0.146 0.000 0.749 70 L CB -0.839 41.039 42.059 -0.302 0.000 0.893 70 L HN 0.307 nan 8.230 nan 0.000 0.432 71 G N -0.747 107.837 108.800 -0.361 0.000 2.408 71 G HA2 -0.217 3.743 3.960 0.001 0.000 0.217 71 G HA3 -0.217 3.743 3.960 0.001 0.000 0.217 71 G C 1.421 176.197 174.900 -0.207 0.000 1.150 71 G CA 0.536 45.290 45.100 -0.577 0.000 0.776 71 G HN 0.417 nan 8.290 nan 0.000 0.542 72 E N -0.464 119.659 120.200 -0.128 0.000 2.106 72 E HA -0.131 4.219 4.350 0.001 0.000 0.192 72 E C 2.096 178.714 176.600 0.031 0.000 0.984 72 E CA 0.937 57.313 56.400 -0.039 0.000 0.806 72 E CB -0.215 29.463 29.700 -0.037 0.000 0.750 72 E HN 0.662 nan 8.360 nan 0.000 0.458 73 H N 0.548 119.605 119.070 -0.022 0.000 2.387 73 H HA -0.064 4.493 4.556 0.000 0.000 0.299 73 H C 1.867 177.301 175.328 0.176 0.000 1.099 73 H CA 1.685 57.769 56.048 0.059 0.000 1.315 73 H CB -0.011 29.757 29.762 0.009 0.000 1.380 73 H HN 0.161 nan 8.280 nan 0.000 0.513 74 A N -0.177 122.713 122.820 0.118 0.000 2.015 74 A HA -0.076 4.244 4.320 0.001 0.000 0.219 74 A C 2.590 180.204 177.584 0.050 0.000 1.163 74 A CA 1.346 53.447 52.037 0.107 0.000 0.646 74 A CB -0.697 18.374 19.000 0.118 0.000 0.806 74 A HN 0.341 nan 8.150 nan 0.000 0.448 75 V N -2.072 117.864 119.914 0.037 0.000 2.307 75 V HA -0.260 3.861 4.120 0.001 0.000 0.245 75 V C 2.161 178.265 176.094 0.018 0.000 1.045 75 V CA 1.868 64.183 62.300 0.025 0.000 1.024 75 V CB -0.951 30.887 31.823 0.025 0.000 0.651 75 V HN 0.885 nan 8.190 nan 0.000 0.449 76 W N 0.664 121.861 121.300 -0.172 0.000 2.358 76 W HA -0.234 4.426 4.660 0.000 0.000 0.303 76 W C 2.935 179.331 176.519 -0.205 0.000 1.208 76 W CA 2.012 59.226 57.345 -0.219 0.000 1.274 76 W CB -0.306 28.979 29.460 -0.292 0.000 1.138 76 W HN 0.175 nan 8.180 nan 0.000 0.515 77 S N 0.102 115.762 115.700 -0.066 0.000 2.368 77 S HA -0.230 4.240 4.470 0.001 0.000 0.225 77 S C 1.887 176.439 174.600 -0.080 0.000 1.030 77 S CA 1.625 59.794 58.200 -0.051 0.000 0.999 77 S CB -0.781 62.514 63.200 0.157 0.000 0.844 77 S HN 0.268 nan 8.310 nan 0.000 0.459 78 L N 2.014 123.204 121.223 -0.056 0.000 2.093 78 L HA -0.003 4.337 4.340 0.001 0.000 0.208 78 L C 2.513 179.319 176.870 -0.107 0.000 1.085 78 L CA 2.084 56.906 54.840 -0.031 0.000 0.755 78 L CB -1.019 41.039 42.059 -0.003 0.000 0.904 78 L HN 0.476 nan 8.230 nan 0.000 0.435 79 Q N -1.396 118.278 119.800 -0.210 0.000 2.050 79 Q HA -0.223 4.118 4.340 0.001 0.000 0.202 79 Q C 2.118 177.894 176.000 -0.374 0.000 0.980 79 Q CA 2.377 58.022 55.803 -0.264 0.000 0.840 79 Q CB -0.180 28.369 28.738 -0.316 0.000 0.898 79 Q HN 0.624 nan 8.270 nan 0.000 0.424 80 C N -0.528 118.377 119.300 -0.659 0.000 2.533 80 C HA 0.168 4.628 4.460 0.001 0.000 0.272 80 C C 0.361 174.861 174.990 -0.817 0.000 1.371 80 C CA -0.321 58.187 59.018 -0.849 0.000 1.758 80 C CB -0.434 26.439 27.740 -1.445 0.000 1.972 80 C HN 0.374 nan 8.230 nan 0.000 0.522 81 F N 1.122 120.952 119.950 -0.200 0.000 2.584 81 F HA 0.291 4.818 4.527 0.000 0.000 0.328 81 F C -1.584 174.213 175.800 -0.005 0.000 1.407 81 F CA -1.559 56.397 58.000 -0.072 0.000 1.145 81 F CB 0.403 39.288 39.000 -0.192 0.000 1.440 81 F HN 0.012 nan 8.300 nan 0.000 0.580 82 P HA -0.092 nan 4.420 nan 0.000 0.229 82 P C 0.309 177.666 177.300 0.096 0.000 1.160 82 P CA 1.269 64.408 63.100 0.065 0.000 0.777 82 P CB 0.249 31.957 31.700 0.013 0.000 0.814 83 D N -3.338 117.147 120.400 0.142 0.000 2.673 83 D HA -0.030 4.610 4.640 0.001 0.000 0.278 83 D C -0.182 176.182 176.300 0.106 0.000 1.393 83 D CA -0.839 53.218 54.000 0.095 0.000 0.805 83 D CB -1.108 39.726 40.800 0.056 0.000 1.110 83 D HN 0.159 nan 8.370 nan 0.000 0.476 84 W N 1.806 123.060 121.300 -0.078 0.000 2.223 84 W HA 0.372 5.032 4.660 0.000 0.000 0.334 84 W C -1.239 175.100 176.519 -0.300 0.000 1.334 84 W CA 0.051 57.267 57.345 -0.214 0.000 1.246 84 W CB 1.121 30.386 29.460 -0.325 0.000 1.184 84 W HN -0.276 nan 8.180 nan 0.000 0.563 85 V N 6.332 125.694 119.914 -0.920 0.000 2.709 85 V HA 0.330 4.451 4.120 0.001 0.000 0.308 85 V C -0.934 174.578 176.094 -0.969 0.000 1.062 85 V CA -0.965 60.916 62.300 -0.698 0.000 0.901 85 V CB 1.380 33.000 31.823 -0.337 0.000 1.003 85 V HN 0.524 nan 8.190 nan 0.000 0.425 86 W N 2.165 123.237 121.300 -0.381 0.000 2.365 86 W HA 0.677 5.337 4.660 0.000 0.000 0.316 86 W C 0.555 176.950 176.519 -0.206 0.000 1.164 86 W CA -0.203 56.983 57.345 -0.264 0.000 1.204 86 W CB 1.841 31.217 29.460 -0.141 0.000 1.213 86 W HN 0.747 nan 8.180 nan 0.000 0.539 87 T N -1.609 113.003 114.554 0.096 0.000 2.812 87 T HA 0.319 4.670 4.350 0.001 0.000 0.294 87 T C -0.381 174.371 174.700 0.087 0.000 1.159 87 T CA -0.806 61.322 62.100 0.046 0.000 1.008 87 T CB 1.509 70.370 68.868 -0.011 0.000 1.289 87 T HN 0.442 nan 8.240 nan 0.000 0.514 88 D N -0.108 120.330 120.400 0.063 0.000 2.697 88 D HA -0.149 4.491 4.640 0.001 0.000 0.235 88 D C -0.597 175.759 176.300 0.095 0.000 1.167 88 D CA 0.404 54.445 54.000 0.068 0.000 0.656 88 D CB -1.559 39.275 40.800 0.057 0.000 1.025 88 D HN 0.687 nan 8.370 nan 0.000 0.419 89 I N 0.939 121.556 120.570 0.077 0.000 2.452 89 I HA 0.108 4.278 4.170 0.001 0.000 0.287 89 I C 0.869 177.008 176.117 0.037 0.000 1.079 89 I CA 0.190 61.530 61.300 0.066 0.000 1.387 89 I CB 1.048 39.056 38.000 0.013 0.000 1.404 89 I HN 0.138 nan 8.210 nan 0.000 0.522 90 Q N 7.306 127.124 119.800 0.030 0.000 2.325 90 Q HA 0.544 4.884 4.340 0.001 0.000 0.270 90 Q C -1.275 174.582 176.000 -0.240 0.000 1.020 90 Q CA -0.596 55.126 55.803 -0.135 0.000 0.785 90 Q CB 1.560 30.190 28.738 -0.179 0.000 1.259 90 Q HN 0.602 nan 8.270 nan 0.000 0.452 91 I N 4.155 124.565 120.570 -0.265 0.000 2.365 91 I HA 0.305 4.475 4.170 0.001 0.000 0.291 91 I C -0.835 175.085 176.117 -0.329 0.000 1.004 91 I CA -0.567 60.656 61.300 -0.129 0.000 1.311 91 I CB 0.739 38.736 38.000 -0.005 0.000 1.401 91 I HN 0.589 nan 8.210 nan 0.000 0.491 92 F N 4.223 124.328 119.950 0.257 0.000 2.403 92 F HA 0.354 4.882 4.527 0.001 0.000 0.355 92 F C 0.502 176.392 175.800 0.149 0.000 1.119 92 F CA -0.746 57.368 58.000 0.191 0.000 1.007 92 F CB 0.902 40.017 39.000 0.191 0.000 1.194 92 F HN 0.428 nan 8.300 nan 0.000 0.443 93 E N 1.331 121.606 120.200 0.125 0.000 2.390 93 E HA 0.366 4.716 4.350 0.001 0.000 0.261 93 E C 0.238 176.763 176.600 -0.125 0.000 1.076 93 E CA -0.210 56.043 56.400 -0.245 0.000 0.905 93 E CB 0.980 30.579 29.700 -0.169 0.000 0.984 93 E HN 0.645 nan 8.360 nan 0.000 0.427 94 T N -2.175 112.235 114.554 -0.241 0.000 2.773 94 T HA 0.051 4.402 4.350 0.001 0.000 0.278 94 T C 0.939 175.578 174.700 -0.101 0.000 1.011 94 T CA -0.857 61.181 62.100 -0.104 0.000 1.014 94 T CB 1.289 70.119 68.868 -0.064 0.000 1.293 94 T HN 0.513 nan 8.240 nan 0.000 0.554 95 Q N 0.284 120.045 119.800 -0.065 0.000 2.364 95 Q HA -0.076 4.264 4.340 0.001 0.000 0.209 95 Q C -0.105 175.886 176.000 -0.015 0.000 0.977 95 Q CA 1.165 56.943 55.803 -0.041 0.000 0.885 95 Q CB -0.460 28.255 28.738 -0.038 0.000 0.941 95 Q HN 0.706 nan 8.270 nan 0.000 0.464 96 D N 2.009 122.413 120.400 0.007 0.000 2.329 96 D HA 0.166 4.806 4.640 0.001 0.000 0.232 96 D C -1.829 174.501 176.300 0.051 0.000 1.088 96 D CA -2.588 51.460 54.000 0.080 0.000 0.835 96 D CB 1.708 42.636 40.800 0.212 0.000 1.078 96 D HN -0.120 nan 8.370 nan 0.000 0.495 97 P HA -0.073 nan 4.420 nan 0.000 0.225 97 P C 0.353 177.730 177.300 0.130 0.000 1.148 97 P CA 0.620 63.739 63.100 0.033 0.000 0.779 97 P CB 0.432 32.158 31.700 0.043 0.000 0.780 98 N N -2.089 116.726 118.700 0.192 0.000 2.268 98 N HA 0.015 4.755 4.740 0.001 0.000 0.204 98 N C -0.507 175.281 175.510 0.465 0.000 1.124 98 N CA 0.167 53.403 53.050 0.309 0.000 0.838 98 N CB 0.095 38.718 38.487 0.227 0.000 0.994 98 N HN 0.207 nan 8.380 nan 0.000 0.489 99 W N 0.784 122.204 121.300 0.201 0.000 2.830 99 W HA 0.426 5.086 4.660 0.001 0.000 0.335 99 W C -1.787 174.761 176.519 0.048 0.000 1.043 99 W CA -1.150 56.297 57.345 0.170 0.000 1.239 99 W CB 0.312 29.814 29.460 0.070 0.000 1.378 99 W HN -0.273 nan 8.180 nan 0.000 0.456 100 F N 3.534 123.785 119.950 0.502 0.000 2.593 100 F HA 0.586 5.113 4.527 0.001 0.000 0.320 100 F C -0.735 175.206 175.800 0.235 0.000 1.060 100 F CA -0.961 57.255 58.000 0.360 0.000 0.940 100 F CB 1.351 40.511 39.000 0.267 0.000 1.268 100 F HN 0.090 nan 8.300 nan 0.000 0.475 101 W N 0.740 122.363 121.300 0.539 0.000 2.781 101 W HA 0.802 5.463 4.660 0.001 0.000 0.345 101 W C -1.394 175.458 176.519 0.556 0.000 1.085 101 W CA -0.846 56.779 57.345 0.467 0.000 1.198 101 W CB 1.815 31.414 29.460 0.233 0.000 1.423 101 W HN 0.151 nan 8.180 nan 0.000 0.532 102 V N 1.559 121.903 119.914 0.717 0.000 2.638 102 V HA 0.355 4.476 4.120 0.001 0.000 0.306 102 V C -0.735 175.696 176.094 0.560 0.000 1.052 102 V CA -1.224 61.413 62.300 0.561 0.000 0.885 102 V CB 1.740 33.799 31.823 0.394 0.000 0.999 102 V HN 0.543 nan 8.190 nan 0.000 0.424 103 E N 3.410 123.931 120.200 0.535 0.000 2.171 103 E HA 0.723 5.073 4.350 0.001 0.000 0.271 103 E C -0.861 175.973 176.600 0.391 0.000 0.916 103 E CA -0.372 56.311 56.400 0.471 0.000 0.774 103 E CB 1.807 31.814 29.700 0.512 0.000 1.128 103 E HN 0.995 nan 8.360 nan 0.000 0.403 104 C N 2.149 121.714 119.300 0.442 0.000 3.320 104 C HA 0.697 5.157 4.460 0.001 0.000 0.335 104 C C -1.111 174.190 174.990 0.518 0.000 1.430 104 C CA -1.093 58.157 59.018 0.386 0.000 1.271 104 C CB 1.368 29.282 27.740 0.290 0.000 1.609 104 C HN 0.718 nan 8.230 nan 0.000 0.457 105 R N 0.612 121.345 120.500 0.388 0.000 2.758 105 R HA 0.832 5.173 4.340 0.001 0.000 0.265 105 R C 0.003 176.545 176.300 0.403 0.000 1.016 105 R CA 0.006 56.340 56.100 0.390 0.000 1.040 105 R CB 1.705 32.086 30.300 0.136 0.000 1.152 105 R HN 1.302 nan 8.270 nan 0.000 0.503 106 G N -0.247 108.751 108.800 0.330 0.000 2.659 106 G HA2 0.501 4.462 3.960 0.001 0.000 0.296 106 G HA3 0.501 4.462 3.960 0.001 0.000 0.296 106 G C -1.525 172.916 174.900 -0.764 0.000 1.369 106 G CA -0.313 44.566 45.100 -0.368 0.000 0.937 106 G HN 0.462 nan 8.290 nan 0.000 0.485 107 E N -0.231 119.104 120.200 -1.443 0.000 2.372 107 E HA 0.647 4.997 4.350 0.001 0.000 0.279 107 E C -0.432 175.704 176.600 -0.774 0.000 0.946 107 E CA -0.570 55.314 56.400 -0.859 0.000 0.769 107 E CB 2.287 31.760 29.700 -0.380 0.000 1.230 107 E HN 1.327 nan 8.360 nan 0.000 0.442 108 G N 0.916 109.654 108.800 -0.104 0.000 2.313 108 G HA2 0.487 4.447 3.960 0.001 0.000 0.296 108 G HA3 0.487 4.447 3.960 0.001 0.000 0.296 108 G C -1.263 173.839 174.900 0.336 0.000 1.356 108 G CA -0.323 44.881 45.100 0.175 0.000 0.833 108 G HN 0.644 nan 8.290 nan 0.000 0.552 109 A N -0.529 122.444 122.820 0.255 0.000 2.445 109 A HA 0.607 4.928 4.320 0.001 0.000 0.242 109 A C 0.082 177.824 177.584 0.263 0.000 1.075 109 A CA 0.158 52.318 52.037 0.206 0.000 0.777 109 A CB 0.335 19.401 19.000 0.109 0.000 1.013 109 A HN 1.522 nan 8.150 nan 0.000 0.493 110 I N 2.402 123.054 120.570 0.136 0.000 2.406 110 I HA 0.534 4.705 4.170 0.001 0.000 0.290 110 I C -1.082 174.952 176.117 -0.139 0.000 0.999 110 I CA -0.621 60.637 61.300 -0.069 0.000 1.124 110 I CB 1.750 39.636 38.000 -0.191 0.000 1.289 110 I HN 0.274 nan 8.210 nan 0.000 0.441 111 V N 8.203 128.006 119.914 -0.185 0.000 2.467 111 V HA 0.338 4.459 4.120 0.001 0.000 0.260 111 V C -0.483 175.638 176.094 0.045 0.000 0.963 111 V CA -0.336 61.924 62.300 -0.066 0.000 0.856 111 V CB 0.087 31.854 31.823 -0.094 0.000 1.087 111 V HN 0.514 nan 8.190 nan 0.000 0.467 112 F N 3.184 123.042 119.950 -0.152 0.000 2.415 112 F HA 0.485 5.013 4.527 0.001 0.000 0.348 112 F C -1.887 173.965 175.800 0.087 0.000 1.119 112 F CA -2.687 55.283 58.000 -0.049 0.000 1.069 112 F CB 2.232 41.261 39.000 0.049 0.000 1.124 112 F HN 0.245 nan 8.300 nan 0.000 0.472 113 P HA 0.097 nan 4.420 nan 0.000 0.264 113 P C 0.494 177.837 177.300 0.072 0.000 1.193 113 P CA 0.846 63.999 63.100 0.090 0.000 0.763 113 P CB 0.579 32.294 31.700 0.026 0.000 0.810 114 G N 1.062 109.839 108.800 -0.038 0.000 2.179 114 G HA2 -0.196 3.764 3.960 0.001 0.000 0.220 114 G HA3 -0.196 3.764 3.960 0.001 0.000 0.220 114 G C -0.422 174.191 174.900 -0.477 0.000 0.990 114 G CA -0.480 44.459 45.100 -0.269 0.000 0.646 114 G HN 0.466 nan 8.290 nan 0.000 0.517 115 Y N 0.172 120.507 120.300 0.058 0.000 2.570 115 Y HA 0.620 5.171 4.550 0.000 0.000 0.345 115 Y C -2.067 173.846 175.900 0.022 0.000 1.014 115 Y CA -2.361 55.764 58.100 0.042 0.000 1.063 115 Y CB 1.363 39.855 38.460 0.054 0.000 1.272 115 Y HN -0.025 nan 8.280 nan 0.000 0.477 116 P HA 0.125 nan 4.420 nan 0.000 0.270 116 P C -0.660 176.690 177.300 0.083 0.000 1.223 116 P CA -0.599 62.559 63.100 0.096 0.000 0.785 116 P CB 0.587 32.332 31.700 0.075 0.000 0.923 117 R N 0.847 121.377 120.500 0.050 0.000 2.570 117 R HA 0.405 4.745 4.340 0.001 0.000 0.277 117 R C 0.249 176.566 176.300 0.028 0.000 1.039 117 R CA 0.450 56.568 56.100 0.030 0.000 1.065 117 R CB -0.293 30.021 30.300 0.023 0.000 0.964 117 R HN 0.743 nan 8.270 nan 0.000 0.428 118 G N 1.743 110.553 108.800 0.017 0.000 3.015 118 G HA2 0.289 4.250 3.960 0.001 0.000 0.281 118 G HA3 0.289 4.250 3.960 0.001 0.000 0.281 118 G C -1.721 173.225 174.900 0.077 0.000 1.386 118 G CA -0.500 44.621 45.100 0.035 0.000 0.959 118 G HN 0.493 nan 8.290 nan 0.000 0.522 119 Q N -0.749 119.115 119.800 0.106 0.000 2.331 119 Q HA 0.571 4.912 4.340 0.001 0.000 0.267 119 Q C -2.029 174.113 176.000 0.236 0.000 1.006 119 Q CA -0.780 55.113 55.803 0.151 0.000 0.818 119 Q CB 1.491 30.288 28.738 0.100 0.000 1.276 119 Q HN 0.513 nan 8.270 nan 0.000 0.450 120 Y N 3.733 124.127 120.300 0.158 0.000 2.364 120 Y HA 0.657 5.208 4.550 0.000 0.000 0.340 120 Y C -1.253 174.800 175.900 0.254 0.000 0.975 120 Y CA -0.997 57.233 58.100 0.216 0.000 1.089 120 Y CB 1.171 39.814 38.460 0.304 0.000 1.192 120 Y HN 0.691 nan 8.280 nan 0.000 0.454 121 R N 4.865 125.399 120.500 0.058 0.000 2.628 121 R HA 0.500 4.841 4.340 0.001 0.000 0.288 121 R C -1.379 174.849 176.300 -0.120 0.000 0.980 121 R CA -0.966 55.083 56.100 -0.086 0.000 0.891 121 R CB 2.360 32.655 30.300 -0.009 0.000 1.188 121 R HN 0.844 nan 8.270 nan 0.000 0.450 122 N N -0.420 118.241 118.700 -0.066 0.000 2.708 122 N HA 0.174 4.915 4.740 0.001 0.000 0.257 122 N C -1.809 173.746 175.510 0.074 0.000 1.373 122 N CA -0.695 52.303 53.050 -0.087 0.000 0.843 122 N CB 2.386 40.649 38.487 -0.373 0.000 1.503 122 N HN 0.533 nan 8.380 nan 0.000 0.504 123 H N 1.139 120.099 119.070 -0.183 0.000 2.459 123 H HA 0.453 5.009 4.556 0.001 0.000 0.332 123 H C -1.302 173.921 175.328 -0.176 0.000 1.094 123 H CA -0.517 55.530 56.048 -0.001 0.000 1.224 123 H CB 0.706 30.475 29.762 0.011 0.000 1.449 123 H HN 0.289 nan 8.280 nan 0.000 0.484 124 F N 4.088 124.234 119.950 0.326 0.000 2.563 124 F HA 0.389 4.917 4.527 0.001 0.000 0.316 124 F C -0.766 175.118 175.800 0.140 0.000 1.076 124 F CA -0.822 57.290 58.000 0.187 0.000 0.921 124 F CB 1.704 40.854 39.000 0.250 0.000 1.209 124 F HN 0.295 nan 8.300 nan 0.000 0.462 125 L N 3.300 124.681 121.223 0.264 0.000 2.346 125 L HA 0.545 4.885 4.340 0.001 0.000 0.276 125 L C -0.728 176.305 176.870 0.273 0.000 1.006 125 L CA -0.683 54.349 54.840 0.320 0.000 0.817 125 L CB 1.664 43.874 42.059 0.253 0.000 1.272 125 L HN 0.565 nan 8.230 nan 0.000 0.421 126 H N 1.067 120.337 119.070 0.333 0.000 2.572 126 H HA 0.354 4.911 4.556 0.001 0.000 0.359 126 H C -0.951 174.301 175.328 -0.128 0.000 1.134 126 H CA -0.501 55.560 56.048 0.021 0.000 1.187 126 H CB 2.631 32.233 29.762 -0.268 0.000 1.597 126 H HN 0.476 nan 8.280 nan 0.000 0.524 127 S N 2.785 118.221 115.700 -0.439 0.000 2.451 127 S HA 0.556 5.026 4.470 0.001 0.000 0.301 127 S C -1.216 172.895 174.600 -0.815 0.000 1.116 127 S CA -0.577 57.088 58.200 -0.891 0.000 1.093 127 S CB 0.046 62.655 63.200 -0.985 0.000 1.017 127 S HN 0.395 nan 8.310 nan 0.000 0.482 128 F N 3.838 123.543 119.950 -0.409 0.000 2.499 128 F HA 0.517 5.045 4.527 0.001 0.000 0.333 128 F C 0.522 176.077 175.800 -0.408 0.000 1.138 128 F CA -0.775 56.969 58.000 -0.428 0.000 0.945 128 F CB 1.716 40.530 39.000 -0.311 0.000 1.181 128 F HN 0.355 nan 8.300 nan 0.000 0.435 129 R N 3.173 123.370 120.500 -0.505 0.000 2.514 129 R HA 0.644 4.984 4.340 0.001 0.000 0.301 129 R C -1.449 174.598 176.300 -0.421 0.000 0.962 129 R CA -0.785 55.025 56.100 -0.483 0.000 0.882 129 R CB 1.897 31.718 30.300 -0.798 0.000 1.143 129 R HN 0.453 nan 8.270 nan 0.000 0.452 130 F N 0.586 120.463 119.950 -0.120 0.000 2.507 130 F HA 0.381 4.908 4.527 0.000 0.000 0.327 130 F C 0.353 176.122 175.800 -0.051 0.000 1.068 130 F CA -0.614 57.345 58.000 -0.068 0.000 0.965 130 F CB 2.061 41.060 39.000 -0.002 0.000 1.192 130 F HN 0.401 nan 8.300 nan 0.000 0.476 131 E N 1.737 122.021 120.200 0.140 0.000 2.291 131 E HA 0.229 4.579 4.350 0.001 0.000 0.276 131 E C -0.958 175.695 176.600 0.089 0.000 0.896 131 E CA -0.623 55.828 56.400 0.084 0.000 0.774 131 E CB 0.858 30.574 29.700 0.027 0.000 1.227 131 E HN 0.696 nan 8.360 nan 0.000 0.413 132 N N 3.106 121.844 118.700 0.064 0.000 2.716 132 N HA -0.241 4.499 4.740 0.001 0.000 0.250 132 N C 0.604 176.130 175.510 0.028 0.000 1.033 132 N CA 1.582 54.647 53.050 0.026 0.000 0.727 132 N CB -1.311 37.188 38.487 0.019 0.000 0.950 132 N HN 1.008 nan 8.380 nan 0.000 0.541 133 G N -1.718 107.134 108.800 0.086 0.000 2.155 133 G HA2 -0.315 3.646 3.960 0.001 0.000 0.257 133 G HA3 -0.315 3.646 3.960 0.001 0.000 0.257 133 G C -0.024 175.097 174.900 0.369 0.000 0.983 133 G CA 0.777 45.964 45.100 0.144 0.000 0.676 133 G HN 0.463 nan 8.290 nan 0.000 0.528 134 L N -0.217 121.175 121.223 0.281 0.000 2.323 134 L HA 0.644 4.985 4.340 0.001 0.000 0.265 134 L C 0.744 177.552 176.870 -0.104 0.000 1.012 134 L CA -1.494 53.434 54.840 0.148 0.000 0.820 134 L CB 1.838 43.941 42.059 0.073 0.000 1.334 134 L HN -0.014 nan 8.230 nan 0.000 0.427 135 I N 1.737 122.022 120.570 -0.475 0.000 2.517 135 I HA 0.008 4.178 4.170 0.001 0.000 0.285 135 I C 0.882 176.731 176.117 -0.447 0.000 1.106 135 I CA 0.104 60.858 61.300 -0.910 0.000 1.402 135 I CB 0.940 38.129 38.000 -1.352 0.000 1.399 135 I HN 0.615 nan 8.210 nan 0.000 0.535 136 K N 5.133 125.328 120.400 -0.342 0.000 2.166 136 K HA 0.130 4.450 4.320 0.001 0.000 0.201 136 K C 0.292 176.826 176.600 -0.110 0.000 1.052 136 K CA 1.035 57.238 56.287 -0.140 0.000 0.969 136 K CB 0.366 32.787 32.500 -0.132 0.000 0.761 136 K HN 0.632 nan 8.250 nan 0.000 0.459 137 E N 0.541 120.590 120.200 -0.253 0.000 2.307 137 E HA 0.099 4.449 4.350 0.001 0.000 0.280 137 E C -1.772 174.590 176.600 -0.396 0.000 0.900 137 E CA -0.589 55.664 56.400 -0.244 0.000 0.790 137 E CB 1.016 30.520 29.700 -0.327 0.000 1.261 137 E HN 0.073 nan 8.360 nan 0.000 0.405 138 Q N 4.364 123.992 119.800 -0.287 0.000 2.337 138 Q HA 0.471 4.811 4.340 0.001 0.000 0.266 138 Q C -1.338 174.348 176.000 -0.524 0.000 1.023 138 Q CA -0.514 54.979 55.803 -0.516 0.000 0.829 138 Q CB 1.498 30.039 28.738 -0.330 0.000 1.306 138 Q HN 0.630 nan 8.270 nan 0.000 0.449 139 R N 2.158 122.252 120.500 -0.676 0.000 2.628 139 R HA 0.390 4.731 4.340 0.001 0.000 0.288 139 R C -0.999 175.011 176.300 -0.484 0.000 0.980 139 R CA -0.655 54.980 56.100 -0.775 0.000 0.891 139 R CB 2.253 31.784 30.300 -1.281 0.000 1.188 139 R HN 0.602 nan 8.270 nan 0.000 0.450 140 E N 3.214 123.191 120.200 -0.373 0.000 2.187 140 E HA 0.389 4.740 4.350 0.001 0.000 0.268 140 E C -1.397 174.994 176.600 -0.349 0.000 0.896 140 E CA -0.611 55.618 56.400 -0.285 0.000 0.766 140 E CB 1.004 30.692 29.700 -0.018 0.000 1.142 140 E HN 0.324 nan 8.360 nan 0.000 0.408 141 F N 4.609 124.582 119.950 0.039 0.000 2.493 141 F HA 0.422 4.949 4.527 0.001 0.000 0.329 141 F C -0.031 175.766 175.800 -0.006 0.000 1.126 141 F CA -0.782 57.265 58.000 0.079 0.000 0.937 141 F CB 1.421 40.474 39.000 0.089 0.000 1.146 141 F HN 0.465 nan 8.300 nan 0.000 0.442 142 M N 0.632 120.274 119.600 0.071 0.000 3.053 142 M HA 0.550 5.030 4.480 0.001 0.000 0.281 142 M C -1.380 174.869 176.300 -0.085 0.000 1.304 142 M CA -0.921 54.281 55.300 -0.164 0.000 0.767 142 M CB 0.785 33.100 32.600 -0.475 0.000 1.730 142 M HN 0.201 nan 8.290 nan 0.000 0.437 143 N N 0.649 119.270 118.700 -0.131 0.000 2.527 143 N HA 0.472 5.213 4.740 0.001 0.000 0.236 143 N C -2.317 173.109 175.510 -0.139 0.000 0.999 143 N CA -2.074 50.920 53.050 -0.094 0.000 0.935 143 N CB 0.960 39.406 38.487 -0.068 0.000 1.132 143 N HN 0.385 nan 8.380 nan 0.000 0.511 144 P HA -0.043 nan 4.420 nan 0.000 0.221 144 P C 0.998 177.822 177.300 -0.793 0.000 1.145 144 P CA 0.777 63.630 63.100 -0.412 0.000 0.795 144 P CB 0.263 31.732 31.700 -0.384 0.000 0.775 145 C N -0.528 118.438 119.300 -0.557 0.000 2.422 145 C HA -0.072 4.388 4.460 0.001 0.000 0.279 145 C C 2.515 177.403 174.990 -0.169 0.000 1.305 145 C CA 0.765 59.533 59.018 -0.416 0.000 1.757 145 C CB -1.429 26.267 27.740 -0.073 0.000 1.962 145 C HN 0.280 nan 8.230 nan 0.000 0.499 146 E N 0.416 120.565 120.200 -0.085 0.000 2.150 146 E HA -0.197 4.153 4.350 0.001 0.000 0.193 146 E C 2.089 178.769 176.600 0.134 0.000 0.985 146 E CA 0.818 57.263 56.400 0.074 0.000 0.814 146 E CB -0.526 29.249 29.700 0.125 0.000 0.752 146 E HN 0.741 nan 8.360 nan 0.000 0.466 147 Q N -0.413 119.387 119.800 -0.000 0.000 2.079 147 Q HA -0.128 4.212 4.340 0.001 0.000 0.200 147 Q C 1.863 177.777 176.000 -0.143 0.000 0.974 147 Q CA 0.883 56.532 55.803 -0.258 0.000 0.840 147 Q CB -0.042 28.468 28.738 -0.380 0.000 0.898 147 Q HN 0.117 nan 8.270 nan 0.000 0.430 148 F N 0.964 120.857 119.950 -0.096 0.000 2.091 148 F HA -0.197 4.331 4.527 0.001 0.000 0.299 148 F C 2.415 178.169 175.800 -0.077 0.000 1.103 148 F CA 1.355 59.298 58.000 -0.095 0.000 1.228 148 F CB -0.898 38.085 39.000 -0.028 0.000 0.984 148 F HN 0.095 nan 8.300 nan 0.000 0.477 149 R N 0.305 120.906 120.500 0.168 0.000 2.103 149 R HA -0.178 4.162 4.340 0.001 0.000 0.242 149 R C 2.456 178.794 176.300 0.064 0.000 1.142 149 R CA 1.906 58.073 56.100 0.111 0.000 0.960 149 R CB -0.750 29.615 30.300 0.109 0.000 0.858 149 R HN 0.428 nan 8.270 nan 0.000 0.439 150 S N 0.535 116.258 115.700 0.039 0.000 2.423 150 S HA -0.071 4.399 4.470 0.001 0.000 0.231 150 S C 1.814 176.371 174.600 -0.071 0.000 1.014 150 S CA 0.906 59.115 58.200 0.015 0.000 0.965 150 S CB -0.165 63.045 63.200 0.017 0.000 0.785 150 S HN 0.264 nan 8.310 nan 0.000 0.495 151 L N 0.801 121.941 121.223 -0.138 0.000 2.592 151 L HA 0.353 4.693 4.340 0.001 0.000 0.227 151 L C 1.768 178.630 176.870 -0.012 0.000 1.127 151 L CA 0.305 55.026 54.840 -0.198 0.000 0.884 151 L CB -0.416 41.323 42.059 -0.535 0.000 1.065 151 L HN 0.586 nan 8.230 nan 0.000 0.457 152 G N 1.122 109.936 108.800 0.025 0.000 2.143 152 G HA2 -0.284 3.676 3.960 0.001 0.000 0.248 152 G HA3 -0.284 3.676 3.960 0.001 0.000 0.248 152 G C 0.208 175.149 174.900 0.069 0.000 0.991 152 G CA -0.142 44.996 45.100 0.064 0.000 0.689 152 G HN 0.302 nan 8.290 nan 0.000 0.522 153 I N 0.962 121.562 120.570 0.051 0.000 2.371 153 I HA 0.227 4.398 4.170 0.001 0.000 0.290 153 I C 0.967 177.085 176.117 0.001 0.000 1.028 153 I CA -0.510 60.795 61.300 0.009 0.000 1.345 153 I CB 1.183 39.134 38.000 -0.081 0.000 1.407 153 I HN 0.235 nan 8.210 nan 0.000 0.501 154 E N 5.380 125.567 120.200 -0.022 0.000 2.415 154 E HA 0.081 4.431 4.350 0.001 0.000 0.263 154 E C -1.003 175.589 176.600 -0.013 0.000 0.995 154 E CA -0.325 56.073 56.400 -0.004 0.000 0.915 154 E CB 0.832 30.526 29.700 -0.011 0.000 0.951 154 E HN 0.337 nan 8.360 nan 0.000 0.449 155 V N 7.316 127.271 119.914 0.070 0.000 2.432 155 V HA 0.185 4.305 4.120 0.001 0.000 0.271 155 V C -1.844 174.305 176.094 0.092 0.000 1.046 155 V CA -1.533 60.856 62.300 0.148 0.000 0.945 155 V CB 0.761 32.706 31.823 0.203 0.000 0.992 155 V HN 0.791 nan 8.190 nan 0.000 0.471 156 P HA 0.124 nan 4.420 nan 0.000 0.266 156 P C -0.458 176.885 177.300 0.072 0.000 1.193 156 P CA 0.021 63.158 63.100 0.063 0.000 0.770 156 P CB 0.553 32.294 31.700 0.069 0.000 0.836 157 E N 1.421 121.651 120.200 0.050 0.000 2.210 157 E HA 0.381 4.731 4.350 0.001 0.000 0.266 157 E C -1.424 175.199 176.600 0.038 0.000 0.883 157 E CA -0.858 55.570 56.400 0.046 0.000 0.761 157 E CB 1.345 31.067 29.700 0.038 0.000 1.156 157 E HN 0.074 nan 8.360 nan 0.000 0.412 158 V N 5.120 125.056 119.914 0.037 0.000 2.439 158 V HA 0.356 4.476 4.120 0.001 0.000 0.282 158 V C 0.123 176.231 176.094 0.025 0.000 1.039 158 V CA -0.822 61.496 62.300 0.030 0.000 0.913 158 V CB 1.249 33.090 31.823 0.030 0.000 0.983 158 V HN 0.620 nan 8.190 nan 0.000 0.460 159 R N 4.794 125.306 120.500 0.021 0.000 2.390 159 R HA 0.460 4.801 4.340 0.001 0.000 0.291 159 R C -0.272 176.037 176.300 0.015 0.000 1.070 159 R CA -0.299 55.811 56.100 0.017 0.000 1.014 159 R CB 0.549 30.858 30.300 0.015 0.000 1.007 159 R HN 0.570 nan 8.270 nan 0.000 0.466 160 R N 1.972 122.480 120.500 0.014 0.000 2.724 160 R HA 0.161 4.501 4.340 0.001 0.000 0.284 160 R C -0.927 175.379 176.300 0.010 0.000 1.481 160 R CA -0.582 55.525 56.100 0.012 0.000 1.652 160 R CB 0.541 30.848 30.300 0.011 0.000 1.175 160 R HN 0.565 nan 8.270 nan 0.000 0.613 161 D N 0.360 120.765 120.400 0.009 0.000 2.488 161 D HA 0.101 4.741 4.640 0.001 0.000 0.238 161 D C 1.374 177.678 176.300 0.006 0.000 1.138 161 D CA 1.700 55.705 54.000 0.008 0.000 0.873 161 D CB 0.749 41.553 40.800 0.007 0.000 1.183 161 D HN 0.627 nan 8.370 nan 0.000 0.458 162 G N 1.792 110.595 108.800 0.006 0.000 2.162 162 G HA2 -0.299 3.662 3.960 0.001 0.000 0.260 162 G HA3 -0.299 3.662 3.960 0.001 0.000 0.260 162 G C 0.309 175.211 174.900 0.004 0.000 0.976 162 G CA 0.105 45.207 45.100 0.004 0.000 0.655 162 G HN 0.542 nan 8.290 nan 0.000 0.533 163 L N 2.322 123.548 121.223 0.005 0.000 2.534 163 L HA 0.540 4.880 4.340 0.001 0.000 0.271 163 L C -1.054 175.819 176.870 0.004 0.000 1.178 163 L CA -1.257 53.586 54.840 0.004 0.000 0.907 163 L CB -0.016 42.047 42.059 0.006 0.000 1.164 163 L HN 0.057 nan 8.230 nan 0.000 0.482 164 P HA 0.167 nan 4.420 nan 0.000 0.269 164 P C -0.740 176.561 177.300 0.002 0.000 1.217 164 P CA -0.210 62.891 63.100 0.002 0.000 0.783 164 P CB 0.733 32.433 31.700 0.000 0.000 0.898 165 S N 0.000 115.702 115.700 0.003 0.000 2.498 165 S HA 0.000 4.470 4.470 0.001 0.000 0.327 165 S CA 0.000 58.202 58.200 0.003 0.000 1.107 165 S CB 0.000 63.202 63.200 0.004 0.000 0.593 165 S HN 0.000 nan 8.310 nan 0.000 0.517