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 3mni_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTDGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.195 175.328 -0.222 0.000 0.993 3 H CA 0.000 55.926 56.048 -0.203 0.000 1.023 3 H CB 0.000 29.523 29.762 -0.398 0.000 1.292 4 H N 1.526 120.619 119.070 0.040 0.000 2.395 4 H HA 0.012 4.653 4.556 0.141 0.000 0.299 4 H C 0.372 175.751 175.328 0.085 0.000 1.070 4 H CA 1.028 57.099 56.048 0.040 0.000 1.356 4 H CB 0.201 30.011 29.762 0.079 0.000 1.401 4 H HN 0.613 nan 8.280 nan 0.000 0.524 5 W N 0.851 122.149 121.300 -0.003 0.000 2.126 5 W HA 0.487 5.235 4.660 0.146 0.000 0.346 5 W C -0.118 176.352 176.519 -0.082 0.000 1.279 5 W CA -0.025 57.236 57.345 -0.139 0.000 1.259 5 W CB 0.238 29.466 29.460 -0.386 0.000 1.133 5 W HN 0.334 nan 8.180 nan 0.000 0.592 6 G N 0.848 109.772 108.800 0.207 0.000 2.529 6 G HA2 0.333 4.378 3.960 0.141 0.000 0.238 6 G HA3 0.333 4.378 3.960 0.141 0.000 0.238 6 G C -1.799 173.039 174.900 -0.103 0.000 1.207 6 G CA -0.721 44.314 45.100 -0.107 0.000 0.928 6 G HN 0.475 nan 8.290 nan 0.000 0.495 7 Y N 0.882 121.126 120.300 -0.093 0.000 2.641 7 Y HA 0.463 5.096 4.550 0.139 0.000 0.248 7 Y C 1.557 177.367 175.900 -0.149 0.000 1.170 7 Y CA -0.087 57.968 58.100 -0.074 0.000 1.201 7 Y CB 1.059 39.480 38.460 -0.066 0.000 1.232 7 Y HN 0.669 nan 8.280 nan 0.000 0.537 8 G N 0.126 108.894 108.800 -0.053 0.000 2.563 8 G HA2 0.091 4.136 3.960 0.141 0.000 0.283 8 G HA3 0.091 4.136 3.960 0.141 0.000 0.283 8 G C 0.848 175.699 174.900 -0.081 0.000 1.309 8 G CA -0.418 44.646 45.100 -0.059 0.000 1.022 8 G HN 0.166 nan 8.290 nan 0.000 0.501 9 K N -1.304 119.025 120.400 -0.117 0.000 2.097 9 K HA -0.106 4.299 4.320 0.141 0.000 0.206 9 K C 1.734 178.122 176.600 -0.353 0.000 1.049 9 K CA 1.205 57.344 56.287 -0.246 0.000 0.933 9 K CB -0.075 32.202 32.500 -0.373 0.000 0.717 9 K HN 0.557 nan 8.250 nan 0.000 0.442 10 H N -1.164 117.830 119.070 -0.125 0.000 2.622 10 H HA 0.067 4.708 4.556 0.142 0.000 0.269 10 H C 0.481 175.409 175.328 -0.668 0.000 0.977 10 H CA 0.650 56.505 56.048 -0.321 0.000 1.179 10 H CB 0.573 30.234 29.762 -0.169 0.000 1.458 10 H HN 0.384 nan 8.280 nan 0.000 0.531 11 N N -0.133 118.374 118.700 -0.322 0.000 2.167 11 N HA 0.074 4.898 4.740 0.141 0.000 0.234 11 N C 0.767 176.324 175.510 0.078 0.000 1.312 11 N CA -0.006 52.910 53.050 -0.222 0.000 0.861 11 N CB 0.031 38.337 38.487 -0.302 0.000 1.217 11 N HN 0.031 nan 8.380 nan 0.000 0.504 12 G N 1.071 109.893 108.800 0.037 0.000 2.535 12 G HA2 0.360 4.405 3.960 0.141 0.000 0.282 12 G HA3 0.360 4.405 3.960 0.141 0.000 0.282 12 G C -1.604 172.963 174.900 -0.555 0.000 1.350 12 G CA -1.277 43.762 45.100 -0.102 0.000 1.039 12 G HN -0.091 nan 8.290 nan 0.000 0.509 13 P HA -0.093 nan 4.420 nan 0.000 0.219 13 P C 1.586 178.387 177.300 -0.831 0.000 1.146 13 P CA 1.263 63.253 63.100 -1.851 0.000 0.808 13 P CB 0.204 31.125 31.700 -1.299 0.000 0.779 14 E N -1.668 118.275 120.200 -0.427 0.000 2.482 14 E HA -0.163 4.272 4.350 0.141 0.000 0.196 14 E C 1.275 177.787 176.600 -0.145 0.000 1.047 14 E CA 1.098 57.347 56.400 -0.252 0.000 0.869 14 E CB -1.199 28.345 29.700 -0.260 0.000 0.836 14 E HN 0.486 nan 8.360 nan 0.000 0.520 15 H N -1.260 117.787 119.070 -0.038 0.000 2.595 15 H HA 0.059 4.700 4.556 0.141 0.000 0.265 15 H C 0.945 176.384 175.328 0.186 0.000 0.953 15 H CA 0.153 56.259 56.048 0.097 0.000 1.197 15 H CB 0.084 29.915 29.762 0.114 0.000 1.438 15 H HN 0.179 nan 8.280 nan 0.000 0.531 16 W N 1.931 123.324 121.300 0.155 0.000 2.350 16 W HA -0.149 4.593 4.660 0.137 0.000 0.289 16 W C 2.403 179.004 176.519 0.137 0.000 1.215 16 W CA 1.403 58.831 57.345 0.138 0.000 1.236 16 W CB -1.171 28.302 29.460 0.021 0.000 1.130 16 W HN 0.578 nan 8.180 nan 0.000 0.541 17 H N -0.912 118.335 119.070 0.295 0.000 2.489 17 H HA -0.032 4.609 4.556 0.141 0.000 0.293 17 H C 1.822 177.223 175.328 0.121 0.000 1.066 17 H CA 1.818 57.976 56.048 0.183 0.000 1.305 17 H CB -0.608 29.211 29.762 0.096 0.000 1.386 17 H HN 0.028 nan 8.280 nan 0.000 0.551 18 K N 0.269 120.332 120.400 -0.563 0.000 2.057 18 K HA -0.108 4.297 4.320 0.141 0.000 0.206 18 K C 1.372 177.856 176.600 -0.193 0.000 1.050 18 K CA 1.508 57.586 56.287 -0.349 0.000 0.935 18 K CB 0.110 32.444 32.500 -0.276 0.000 0.715 18 K HN 0.429 nan 8.250 nan 0.000 0.439 19 D N -0.580 119.700 120.400 -0.201 0.000 2.289 19 D HA -0.005 4.720 4.640 0.141 0.000 0.207 19 D C -0.212 175.573 176.300 -0.858 0.000 0.966 19 D CA 0.858 54.542 54.000 -0.528 0.000 0.868 19 D CB 0.375 40.795 40.800 -0.634 0.000 0.943 19 D HN 0.065 nan 8.370 nan 0.000 0.514 20 F N 0.403 120.338 119.950 -0.025 0.000 2.660 20 F HA 0.267 4.879 4.527 0.142 0.000 0.352 20 F C -1.799 174.016 175.800 0.025 0.000 1.257 20 F CA -1.874 56.106 58.000 -0.033 0.000 1.200 20 F CB 1.815 40.748 39.000 -0.112 0.000 1.473 20 F HN -0.237 nan 8.300 nan 0.000 0.561 21 P HA -0.147 nan 4.420 nan 0.000 0.222 21 P C 1.990 179.369 177.300 0.131 0.000 1.147 21 P CA 1.138 64.314 63.100 0.126 0.000 0.790 21 P CB 0.600 32.340 31.700 0.066 0.000 0.780 22 I N -0.401 120.244 120.570 0.126 0.000 2.657 22 I HA -0.254 4.001 4.170 0.141 0.000 0.261 22 I C 1.956 178.141 176.117 0.114 0.000 1.212 22 I CA 0.723 62.084 61.300 0.102 0.000 1.453 22 I CB -0.211 37.838 38.000 0.082 0.000 1.092 22 I HN -0.098 nan 8.210 nan 0.000 0.452 23 A N 0.399 123.318 122.820 0.164 0.000 2.032 23 A HA -0.227 4.178 4.320 0.141 0.000 0.221 23 A C 1.989 179.638 177.584 0.109 0.000 1.165 23 A CA 1.513 53.652 52.037 0.169 0.000 0.645 23 A CB -0.324 18.838 19.000 0.270 0.000 0.807 23 A HN 0.460 nan 8.150 nan 0.000 0.453 24 K N -0.077 120.377 120.400 0.089 0.000 2.493 24 K HA 0.225 4.629 4.320 0.141 0.000 0.207 24 K C 0.895 177.517 176.600 0.037 0.000 1.033 24 K CA 0.107 56.416 56.287 0.036 0.000 1.161 24 K CB 0.446 32.948 32.500 0.004 0.000 0.873 24 K HN 0.401 nan 8.250 nan 0.000 0.491 25 G N 0.907 109.739 108.800 0.054 0.000 2.611 25 G HA2 -0.036 4.009 3.960 0.141 0.000 0.273 25 G HA3 -0.036 4.009 3.960 0.141 0.000 0.273 25 G C 0.544 175.472 174.900 0.046 0.000 1.305 25 G CA -0.320 44.810 45.100 0.050 0.000 1.010 25 G HN 0.092 nan 8.290 nan 0.000 0.509 26 E N -0.648 119.582 120.200 0.049 0.000 2.442 26 E HA -0.003 4.432 4.350 0.141 0.000 0.195 26 E C 1.346 177.990 176.600 0.073 0.000 1.030 26 E CA 0.267 56.697 56.400 0.050 0.000 0.869 26 E CB 0.326 30.054 29.700 0.045 0.000 0.857 26 E HN 0.645 nan 8.360 nan 0.000 0.505 27 R N 0.238 120.793 120.500 0.091 0.000 2.647 27 R HA 0.255 4.680 4.340 0.141 0.000 0.295 27 R C -0.118 176.281 176.300 0.165 0.000 1.267 27 R CA -0.415 55.766 56.100 0.136 0.000 1.386 27 R CB 0.299 30.680 30.300 0.135 0.000 1.309 27 R HN -0.241 nan 8.270 nan 0.000 0.692 28 Q N 0.846 120.727 119.800 0.135 0.000 2.260 28 Q HA 0.411 4.836 4.340 0.141 0.000 0.242 28 Q C -0.464 175.625 176.000 0.148 0.000 0.932 28 Q CA -0.130 55.751 55.803 0.130 0.000 0.891 28 Q CB 2.101 30.888 28.738 0.082 0.000 1.222 28 Q HN 0.335 nan 8.270 nan 0.000 0.453 29 S N 1.934 117.713 115.700 0.131 0.000 2.599 29 S HA 0.674 5.229 4.470 0.141 0.000 0.294 29 S C -2.359 172.201 174.600 -0.068 0.000 1.094 29 S CA -1.115 57.099 58.200 0.023 0.000 0.931 29 S CB 2.137 65.335 63.200 -0.003 0.000 1.093 29 S HN 0.448 nan 8.310 nan 0.000 0.488 30 P HA 0.558 nan 4.420 nan 0.000 0.284 30 P C -1.031 176.052 177.300 -0.363 0.000 1.292 30 P CA -0.475 62.248 63.100 -0.629 0.000 0.800 30 P CB 0.688 31.846 31.700 -0.903 0.000 1.188 31 V N -4.306 115.379 119.914 -0.382 0.000 3.160 31 V HA 0.553 4.758 4.120 0.141 0.000 0.310 31 V C -0.863 175.130 176.094 -0.168 0.000 1.181 31 V CA -1.106 61.040 62.300 -0.257 0.000 1.047 31 V CB 1.448 33.032 31.823 -0.398 0.000 1.068 31 V HN 0.438 nan 8.190 nan 0.000 0.441 32 D N 0.784 121.091 120.400 -0.154 0.000 2.308 32 D HA 0.442 5.167 4.640 0.141 0.000 0.251 32 D C -0.424 175.760 176.300 -0.193 0.000 1.127 32 D CA -0.088 53.834 54.000 -0.129 0.000 0.876 32 D CB 0.944 41.679 40.800 -0.110 0.000 1.176 32 D HN 0.649 nan 8.370 nan 0.000 0.446 33 I N 3.587 124.019 120.570 -0.230 0.000 2.297 33 I HA 0.116 4.370 4.170 0.141 0.000 0.291 33 I C 0.010 175.918 176.117 -0.349 0.000 1.033 33 I CA -0.506 60.558 61.300 -0.392 0.000 1.253 33 I CB 0.965 38.566 38.000 -0.665 0.000 1.396 33 I HN 0.382 nan 8.210 nan 0.000 0.476 34 D N 5.427 125.673 120.400 -0.257 0.000 2.380 34 D HA 0.039 4.764 4.640 0.141 0.000 0.230 34 D C 1.334 177.525 176.300 -0.182 0.000 1.154 34 D CA -0.213 53.690 54.000 -0.160 0.000 0.859 34 D CB 1.351 42.102 40.800 -0.082 0.000 1.045 34 D HN 0.649 nan 8.370 nan 0.000 0.495 35 T N 1.190 115.613 114.554 -0.219 0.000 2.962 35 T HA -0.143 4.292 4.350 0.141 0.000 0.270 35 T C 1.315 175.880 174.700 -0.225 0.000 1.088 35 T CA 1.095 63.077 62.100 -0.197 0.000 1.127 35 T CB -0.365 68.401 68.868 -0.170 0.000 0.883 35 T HN 0.493 nan 8.240 nan 0.000 0.493 36 H N -0.184 118.899 119.070 0.022 0.000 2.551 36 H HA 0.263 4.904 4.556 0.142 0.000 0.266 36 H C 2.030 177.364 175.328 0.010 0.000 0.964 36 H CA 1.031 57.093 56.048 0.022 0.000 1.180 36 H CB 0.320 30.089 29.762 0.013 0.000 1.408 36 H HN 0.300 nan 8.280 nan 0.000 0.563 37 T N -0.268 114.325 114.554 0.065 0.000 3.014 37 T HA 0.302 4.737 4.350 0.141 0.000 0.250 37 T C 0.925 175.637 174.700 0.019 0.000 1.060 37 T CA 0.210 62.332 62.100 0.036 0.000 1.040 37 T CB -0.015 68.862 68.868 0.015 0.000 0.971 37 T HN 0.358 nan 8.240 nan 0.000 0.497 38 A N 1.929 124.754 122.820 0.009 0.000 2.511 38 A HA 0.426 4.830 4.320 0.141 0.000 0.242 38 A C 0.192 177.810 177.584 0.056 0.000 1.069 38 A CA 0.021 52.084 52.037 0.043 0.000 0.763 38 A CB 0.073 19.135 19.000 0.104 0.000 1.001 38 A HN 0.234 nan 8.150 nan 0.000 0.498 39 K N 2.288 122.722 120.400 0.057 0.000 2.234 39 K HA 0.318 4.723 4.320 0.141 0.000 0.277 39 K C -0.747 175.877 176.600 0.040 0.000 1.038 39 K CA -0.413 55.902 56.287 0.047 0.000 0.888 39 K CB 0.238 32.756 32.500 0.031 0.000 1.091 39 K HN 0.567 nan 8.250 nan 0.000 0.467 40 Y N 3.467 123.712 120.300 -0.091 0.000 2.632 40 Y HA 0.133 4.769 4.550 0.143 0.000 0.329 40 Y C -0.554 175.296 175.900 -0.083 0.000 1.174 40 Y CA 0.113 58.131 58.100 -0.137 0.000 1.469 40 Y CB 0.501 38.881 38.460 -0.133 0.000 1.242 40 Y HN 0.654 nan 8.280 nan 0.000 0.540 41 D N 8.699 128.696 120.400 -0.672 0.000 2.454 41 D HA 0.314 5.039 4.640 0.141 0.000 0.247 41 D C -2.319 173.531 176.300 -0.749 0.000 1.129 41 D CA -2.472 51.200 54.000 -0.547 0.000 0.877 41 D CB 1.771 42.432 40.800 -0.232 0.000 1.082 41 D HN 0.323 nan 8.370 nan 0.000 0.537 42 P HA -0.030 nan 4.420 nan 0.000 0.233 42 P C 1.006 178.166 177.300 -0.233 0.000 1.167 42 P CA 0.482 63.259 63.100 -0.537 0.000 0.770 42 P CB 0.135 31.673 31.700 -0.270 0.000 0.837 43 S N -1.491 114.093 115.700 -0.194 0.000 2.603 43 S HA 0.066 4.621 4.470 0.141 0.000 0.220 43 S C 0.701 175.263 174.600 -0.065 0.000 0.967 43 S CA -0.141 58.001 58.200 -0.097 0.000 0.920 43 S CB -1.032 62.127 63.200 -0.070 0.000 0.773 43 S HN 0.042 nan 8.310 nan 0.000 0.529 44 L N 2.279 123.451 121.223 -0.086 0.000 2.331 44 L HA 0.346 4.771 4.340 0.141 0.000 0.278 44 L C 0.344 177.232 176.870 0.031 0.000 1.106 44 L CA -0.510 54.331 54.840 0.001 0.000 0.824 44 L CB 0.818 42.889 42.059 0.020 0.000 1.142 44 L HN 0.093 nan 8.230 nan 0.000 0.443 45 K N 3.774 124.211 120.400 0.062 0.000 2.120 45 K HA 0.308 4.713 4.320 0.141 0.000 0.245 45 K C -2.275 174.399 176.600 0.124 0.000 1.024 45 K CA -1.483 54.841 56.287 0.062 0.000 0.906 45 K CB 0.060 32.578 32.500 0.030 0.000 1.051 45 K HN 0.279 nan 8.250 nan 0.000 0.491 46 P HA 0.003 nan 4.420 nan 0.000 0.269 46 P C -0.585 176.747 177.300 0.054 0.000 1.215 46 P CA -0.019 63.144 63.100 0.104 0.000 0.780 46 P CB 0.441 32.163 31.700 0.037 0.000 0.898 47 L N 1.167 122.409 121.223 0.031 0.000 2.467 47 L HA 0.176 4.601 4.340 0.141 0.000 0.270 47 L C 0.885 177.681 176.870 -0.123 0.000 1.205 47 L CA 0.452 55.212 54.840 -0.133 0.000 0.828 47 L CB 0.367 42.298 42.059 -0.214 0.000 1.101 47 L HN 0.358 nan 8.230 nan 0.000 0.479 48 S N 2.138 117.742 115.700 -0.160 0.000 2.594 48 S HA 0.500 5.055 4.470 0.141 0.000 0.322 48 S C -0.762 173.707 174.600 -0.219 0.000 1.085 48 S CA -0.673 57.437 58.200 -0.150 0.000 1.116 48 S CB 0.826 63.961 63.200 -0.109 0.000 0.979 48 S HN 0.272 nan 8.310 nan 0.000 0.465 49 V N 5.049 124.799 119.914 -0.273 0.000 2.347 49 V HA 0.481 4.686 4.120 0.141 0.000 0.280 49 V C -0.095 175.778 176.094 -0.367 0.000 1.021 49 V CA -0.560 61.467 62.300 -0.456 0.000 0.847 49 V CB 1.466 32.921 31.823 -0.613 0.000 0.990 49 V HN 0.868 nan 8.190 nan 0.000 0.444 50 S N 5.028 120.579 115.700 -0.249 0.000 2.577 50 S HA 0.474 5.029 4.470 0.141 0.000 0.294 50 S C -0.345 174.337 174.600 0.137 0.000 1.161 50 S CA -0.362 57.800 58.200 -0.063 0.000 1.143 50 S CB 0.242 63.433 63.200 -0.015 0.000 0.991 50 S HN 0.661 nan 8.310 nan 0.000 0.475 51 Y N 1.636 121.919 120.300 -0.028 0.000 2.557 51 Y HA 0.120 4.754 4.550 0.141 0.000 0.247 51 Y C 1.784 177.679 175.900 -0.008 0.000 1.164 51 Y CA -1.380 56.704 58.100 -0.026 0.000 1.218 51 Y CB -0.139 38.299 38.460 -0.037 0.000 1.210 51 Y HN 0.584 nan 8.280 nan 0.000 0.529 52 D N -0.601 119.879 120.400 0.134 0.000 2.218 52 D HA -0.174 4.551 4.640 0.141 0.000 0.204 52 D C 0.850 177.190 176.300 0.067 0.000 0.976 52 D CA 1.090 55.135 54.000 0.075 0.000 0.853 52 D CB 0.070 40.894 40.800 0.041 0.000 0.939 52 D HN 0.277 nan 8.370 nan 0.000 0.481 53 Q N 0.227 120.073 119.800 0.077 0.000 2.198 53 Q HA 0.341 4.766 4.340 0.141 0.000 0.209 53 Q C 0.230 176.283 176.000 0.088 0.000 0.848 53 Q CA -0.226 55.617 55.803 0.067 0.000 0.974 53 Q CB 1.024 29.794 28.738 0.054 0.000 1.115 53 Q HN 0.304 nan 8.270 nan 0.000 0.494 54 A N 1.195 124.078 122.820 0.105 0.000 2.540 54 A HA 0.177 4.582 4.320 0.141 0.000 0.239 54 A C 0.117 177.839 177.584 0.230 0.000 1.061 54 A CA 0.615 52.745 52.037 0.156 0.000 0.758 54 A CB 0.204 19.259 19.000 0.093 0.000 0.991 54 A HN 0.067 nan 8.150 nan 0.000 0.502 55 T N 2.768 117.499 114.554 0.295 0.000 2.963 55 T HA 0.419 4.854 4.350 0.141 0.000 0.343 55 T C 0.342 175.108 174.700 0.111 0.000 1.146 55 T CA 0.025 62.230 62.100 0.175 0.000 1.016 55 T CB 0.268 69.200 68.868 0.106 0.000 1.046 55 T HN 0.944 nan 8.240 nan 0.000 0.496 56 S N 3.354 118.999 115.700 -0.091 0.000 2.576 56 S HA 0.429 4.984 4.470 0.141 0.000 0.276 56 S C 0.936 175.378 174.600 -0.263 0.000 1.339 56 S CA -0.721 57.141 58.200 -0.562 0.000 1.039 56 S CB 0.784 63.645 63.200 -0.565 0.000 0.902 56 S HN 0.581 nan 8.310 nan 0.000 0.516 57 L N 0.808 121.876 121.223 -0.258 0.000 2.526 57 L HA 0.488 4.913 4.340 0.141 0.000 0.210 57 L C 1.256 178.093 176.870 -0.054 0.000 1.048 57 L CA 0.095 54.868 54.840 -0.111 0.000 0.852 57 L CB 0.152 42.164 42.059 -0.078 0.000 1.128 57 L HN 0.693 nan 8.230 nan 0.000 0.482 58 R N -0.327 120.134 120.500 -0.065 0.000 2.664 58 R HA 0.545 4.970 4.340 0.141 0.000 0.266 58 R C -2.013 174.232 176.300 -0.093 0.000 1.046 58 R CA -0.544 55.538 56.100 -0.030 0.000 0.885 58 R CB 2.733 32.999 30.300 -0.056 0.000 1.254 58 R HN -0.036 nan 8.270 nan 0.000 0.465 59 I N 4.767 125.257 120.570 -0.133 0.000 2.608 59 I HA 0.583 4.837 4.170 0.141 0.000 0.295 59 I C -1.635 174.381 176.117 -0.169 0.000 1.049 59 I CA -0.965 60.173 61.300 -0.269 0.000 1.063 59 I CB 1.669 39.317 38.000 -0.586 0.000 1.248 59 I HN 0.658 nan 8.210 nan 0.000 0.424 60 L N 4.752 125.907 121.223 -0.114 0.000 2.466 60 L HA 0.645 5.069 4.340 0.141 0.000 0.258 60 L C -1.647 175.206 176.870 -0.028 0.000 0.973 60 L CA -0.817 53.977 54.840 -0.077 0.000 0.826 60 L CB 1.887 43.906 42.059 -0.066 0.000 1.372 60 L HN 0.517 nan 8.230 nan 0.000 0.409 61 N N 1.834 120.513 118.700 -0.035 0.000 2.426 61 N HA 0.244 5.068 4.740 0.141 0.000 0.257 61 N C -0.503 174.979 175.510 -0.047 0.000 1.002 61 N CA -0.353 52.693 53.050 -0.007 0.000 0.942 61 N CB 1.056 39.533 38.487 -0.016 0.000 1.112 61 N HN 0.893 nan 8.380 nan 0.000 0.499 62 N N 2.701 121.339 118.700 -0.103 0.000 2.214 62 N HA 0.190 5.015 4.740 0.141 0.000 0.214 62 N C 0.963 176.390 175.510 -0.139 0.000 1.132 62 N CA 0.136 53.098 53.050 -0.146 0.000 0.856 62 N CB 0.179 38.526 38.487 -0.234 0.000 1.020 62 N HN 0.650 nan 8.380 nan 0.000 0.509 63 G N 0.729 109.491 108.800 -0.064 0.000 2.179 63 G HA2 -0.341 3.704 3.960 0.141 0.000 0.260 63 G HA3 -0.341 3.704 3.960 0.141 0.000 0.260 63 G C 0.620 175.677 174.900 0.262 0.000 0.977 63 G CA 0.721 45.839 45.100 0.030 0.000 0.641 63 G HN 0.741 nan 8.290 nan 0.000 0.533 64 H N -1.747 117.494 119.070 0.285 0.000 3.643 64 H HA 0.711 5.352 4.556 0.141 0.000 0.256 64 H C 0.817 176.308 175.328 0.273 0.000 1.107 64 H CA 0.954 57.265 56.048 0.438 0.000 1.175 64 H CB 0.204 30.242 29.762 0.459 0.000 1.519 64 H HN 1.373 nan 8.280 nan 0.000 0.565 65 A N 1.148 123.969 122.820 0.002 0.000 2.506 65 A HA 0.511 4.916 4.320 0.141 0.000 0.305 65 A C -1.929 175.696 177.584 0.069 0.000 1.166 65 A CA -0.706 51.337 52.037 0.010 0.000 0.638 65 A CB 0.546 19.492 19.000 -0.089 0.000 1.336 65 A HN 0.221 nan 8.150 nan 0.000 0.493 66 F N -0.015 119.993 119.950 0.097 0.000 2.495 66 F HA 0.841 5.454 4.527 0.144 0.000 0.327 66 F C -0.591 175.197 175.800 -0.020 0.000 1.103 66 F CA -1.155 56.825 58.000 -0.033 0.000 0.949 66 F CB 1.283 40.214 39.000 -0.115 0.000 1.142 66 F HN 0.293 nan 8.300 nan 0.000 0.457 67 N N 1.859 120.572 118.700 0.022 0.000 2.362 67 N HA 0.520 5.344 4.740 0.141 0.000 0.298 67 N C -1.262 174.138 175.510 -0.183 0.000 1.048 67 N CA -0.695 52.309 53.050 -0.077 0.000 0.858 67 N CB 2.370 40.819 38.487 -0.063 0.000 1.218 67 N HN 0.539 nan 8.380 nan 0.000 0.488 68 V N 1.902 121.546 119.914 -0.451 0.000 2.407 68 V HA 0.289 4.494 4.120 0.141 0.000 0.278 68 V C 0.230 176.087 176.094 -0.396 0.000 1.037 68 V CA -0.500 61.448 62.300 -0.587 0.000 0.900 68 V CB 0.851 32.013 31.823 -1.102 0.000 0.983 68 V HN 0.550 nan 8.190 nan 0.000 0.459 69 E N 3.702 123.719 120.200 -0.305 0.000 2.202 69 E HA 0.634 5.068 4.350 0.141 0.000 0.272 69 E C -1.465 174.959 176.600 -0.292 0.000 0.951 69 E CA -0.466 55.848 56.400 -0.143 0.000 0.813 69 E CB 2.192 31.832 29.700 -0.100 0.000 1.151 69 E HN 0.488 nan 8.360 nan 0.000 0.398 70 F N 0.619 120.555 119.950 -0.022 0.000 2.561 70 F HA 0.183 4.796 4.527 0.143 0.000 0.321 70 F C 0.189 176.007 175.800 0.031 0.000 1.065 70 F CA -1.027 56.979 58.000 0.011 0.000 0.934 70 F CB 1.388 40.386 39.000 -0.002 0.000 1.215 70 F HN 0.311 nan 8.300 nan 0.000 0.471 71 D N 1.482 122.003 120.400 0.201 0.000 2.339 71 D HA 0.106 4.830 4.640 0.141 0.000 0.256 71 D C -0.200 176.212 176.300 0.187 0.000 1.214 71 D CA -0.079 54.012 54.000 0.153 0.000 0.877 71 D CB 0.526 41.391 40.800 0.109 0.000 1.111 71 D HN 0.522 nan 8.370 nan 0.000 0.478 72 D N 0.947 121.472 120.400 0.209 0.000 2.623 72 D HA -0.022 4.703 4.640 0.141 0.000 0.252 72 D C 0.724 177.184 176.300 0.267 0.000 1.294 72 D CA -0.251 53.896 54.000 0.245 0.000 0.824 72 D CB -0.400 40.661 40.800 0.435 0.000 1.070 72 D HN 0.189 nan 8.370 nan 0.000 0.487 73 S N -1.097 114.714 115.700 0.185 0.000 2.558 73 S HA 0.079 4.634 4.470 0.141 0.000 0.217 73 S C 0.673 175.344 174.600 0.119 0.000 0.975 73 S CA 0.002 58.300 58.200 0.163 0.000 0.912 73 S CB 0.035 63.305 63.200 0.116 0.000 0.776 73 S HN 0.284 nan 8.310 nan 0.000 0.526 74 Q N -0.137 119.716 119.800 0.088 0.000 2.565 74 Q HA 0.342 4.767 4.340 0.141 0.000 0.294 74 Q C -1.798 174.211 176.000 0.016 0.000 1.005 74 Q CA -0.958 54.874 55.803 0.048 0.000 0.771 74 Q CB 0.918 29.682 28.738 0.043 0.000 1.486 74 Q HN -0.006 nan 8.270 nan 0.000 0.422 75 D N 1.388 121.783 120.400 -0.008 0.000 2.745 75 D HA 0.047 4.771 4.640 0.141 0.000 0.229 75 D C 0.250 176.552 176.300 0.002 0.000 1.088 75 D CA 0.594 54.576 54.000 -0.029 0.000 1.054 75 D CB 0.232 41.009 40.800 -0.038 0.000 1.132 75 D HN 0.276 nan 8.370 nan 0.000 0.464 76 K N -0.003 120.409 120.400 0.020 0.000 2.168 76 K HA 0.212 4.617 4.320 0.141 0.000 0.201 76 K C 0.610 177.246 176.600 0.061 0.000 1.049 76 K CA 0.340 56.654 56.287 0.045 0.000 0.974 76 K CB 0.686 33.224 32.500 0.064 0.000 0.792 76 K HN 0.099 nan 8.250 nan 0.000 0.463 77 A N 1.880 124.729 122.820 0.048 0.000 2.363 77 A HA 0.480 4.885 4.320 0.141 0.000 0.296 77 A C -0.577 177.100 177.584 0.156 0.000 1.237 77 A CA -0.672 51.423 52.037 0.097 0.000 0.773 77 A CB 0.722 19.627 19.000 -0.158 0.000 1.153 77 A HN 0.020 nan 8.150 nan 0.000 0.473 78 V N 0.554 120.592 119.914 0.207 0.000 3.040 78 V HA 0.915 5.119 4.120 0.141 0.000 0.312 78 V C -1.094 175.046 176.094 0.077 0.000 1.115 78 V CA -1.035 61.347 62.300 0.137 0.000 0.998 78 V CB 1.752 33.586 31.823 0.018 0.000 1.042 78 V HN 0.952 nan 8.190 nan 0.000 0.433 79 L N 2.450 123.657 121.223 -0.026 0.000 2.341 79 L HA 0.823 5.248 4.340 0.141 0.000 0.278 79 L C -0.307 176.470 176.870 -0.155 0.000 1.005 79 L CA 0.057 54.759 54.840 -0.229 0.000 0.818 79 L CB 1.494 43.187 42.059 -0.610 0.000 1.259 79 L HN 0.958 nan 8.230 nan 0.000 0.418 80 K N 2.649 122.950 120.400 -0.164 0.000 2.469 80 K HA 0.865 5.270 4.320 0.141 0.000 0.268 80 K C -0.232 176.284 176.600 -0.142 0.000 1.027 80 K CA -0.512 55.712 56.287 -0.104 0.000 0.893 80 K CB 1.844 34.305 32.500 -0.064 0.000 1.460 80 K HN 0.897 nan 8.250 nan 0.000 0.449 81 G N 0.215 108.956 108.800 -0.099 0.000 2.525 81 G HA2 -0.003 4.042 3.960 0.141 0.000 0.248 81 G HA3 -0.003 4.042 3.960 0.141 0.000 0.248 81 G C 0.529 175.355 174.900 -0.123 0.000 1.238 81 G CA 0.104 45.153 45.100 -0.085 0.000 0.926 81 G HN 1.294 nan 8.290 nan 0.000 0.574 82 G N -0.281 108.468 108.800 -0.085 0.000 2.652 82 G HA2 -0.080 3.965 3.960 0.141 0.000 0.318 82 G HA3 -0.080 3.965 3.960 0.141 0.000 0.318 82 G C -0.345 174.545 174.900 -0.016 0.000 1.295 82 G CA 1.973 47.033 45.100 -0.067 0.000 0.999 82 G HN 1.575 nan 8.290 nan 0.000 0.548 83 P HA 0.289 nan 4.420 nan 0.000 0.257 83 P C 0.549 177.811 177.300 -0.063 0.000 1.281 83 P CA 0.190 63.279 63.100 -0.018 0.000 0.826 83 P CB -0.021 31.685 31.700 0.011 0.000 1.237 84 L N 0.108 121.260 121.223 -0.119 0.000 2.357 84 L HA 0.387 4.812 4.340 0.141 0.000 0.273 84 L C 0.550 177.429 176.870 0.015 0.000 1.080 84 L CA -0.321 54.459 54.840 -0.101 0.000 0.803 84 L CB 0.763 42.675 42.059 -0.246 0.000 1.174 84 L HN -0.194 nan 8.230 nan 0.000 0.443 85 D N 1.642 122.100 120.400 0.097 0.000 2.256 85 D HA 0.521 5.246 4.640 0.141 0.000 0.240 85 D C 0.213 176.585 176.300 0.120 0.000 1.062 85 D CA 0.427 54.473 54.000 0.077 0.000 0.832 85 D CB 2.140 42.971 40.800 0.052 0.000 1.135 85 D HN 0.747 nan 8.370 nan 0.000 0.484 86 G N 1.811 110.643 108.800 0.054 0.000 2.655 86 G HA2 -0.160 3.885 3.960 0.141 0.000 0.680 86 G HA3 -0.160 3.885 3.960 0.141 0.000 0.680 86 G C -0.572 174.355 174.900 0.046 0.000 1.302 86 G CA -0.883 44.212 45.100 -0.009 0.000 0.872 86 G HN 0.415 nan 8.290 nan 0.000 0.540 87 T N 0.868 115.372 114.554 -0.084 0.000 2.794 87 T HA 0.621 5.056 4.350 0.141 0.000 0.280 87 T C -1.045 173.553 174.700 -0.171 0.000 0.987 87 T CA -0.001 62.068 62.100 -0.051 0.000 0.993 87 T CB 1.122 69.926 68.868 -0.107 0.000 0.939 87 T HN 0.488 nan 8.240 nan 0.000 0.449 88 Y N 1.855 122.049 120.300 -0.177 0.000 2.341 88 Y HA 0.477 5.115 4.550 0.146 0.000 0.338 88 Y C 0.800 176.588 175.900 -0.187 0.000 0.965 88 Y CA -1.012 56.976 58.100 -0.187 0.000 1.108 88 Y CB 1.261 39.636 38.460 -0.141 0.000 1.180 88 Y HN 0.353 nan 8.280 nan 0.000 0.458 89 R N 2.552 122.860 120.500 -0.320 0.000 2.349 89 R HA 0.377 4.801 4.340 0.141 0.000 0.299 89 R C -0.981 175.236 176.300 -0.138 0.000 1.027 89 R CA -1.152 54.756 56.100 -0.320 0.000 0.958 89 R CB 1.160 31.028 30.300 -0.720 0.000 1.047 89 R HN 0.553 nan 8.270 nan 0.000 0.468 90 L N 4.403 125.593 121.223 -0.055 0.000 2.410 90 L HA 0.086 4.511 4.340 0.141 0.000 0.273 90 L C 0.539 177.347 176.870 -0.103 0.000 1.144 90 L CA 0.836 55.489 54.840 -0.312 0.000 0.863 90 L CB 0.485 42.204 42.059 -0.565 0.000 1.140 90 L HN 0.794 nan 8.230 nan 0.000 0.463 91 I N 2.672 123.251 120.570 0.015 0.000 3.300 91 I HA 0.168 4.422 4.170 0.141 0.000 0.279 91 I C -0.153 176.062 176.117 0.163 0.000 1.172 91 I CA 0.060 61.463 61.300 0.172 0.000 1.431 91 I CB 0.294 38.446 38.000 0.253 0.000 1.240 91 I HN 0.883 nan 8.210 nan 0.000 0.453 92 Q N 0.280 120.138 119.800 0.097 0.000 2.575 92 Q HA 0.430 4.854 4.340 0.141 0.000 0.290 92 Q C -1.166 174.923 176.000 0.148 0.000 0.963 92 Q CA -0.814 55.078 55.803 0.149 0.000 0.783 92 Q CB 1.500 30.269 28.738 0.052 0.000 1.467 92 Q HN 0.184 nan 8.270 nan 0.000 0.402 93 F N -1.527 118.507 119.950 0.139 0.000 2.611 93 F HA 0.915 5.527 4.527 0.141 0.000 0.324 93 F C -0.623 175.135 175.800 -0.069 0.000 1.061 93 F CA -0.674 57.295 58.000 -0.051 0.000 0.954 93 F CB 1.892 40.809 39.000 -0.138 0.000 1.301 93 F HN 0.868 nan 8.300 nan 0.000 0.482 94 H N -1.051 118.069 119.070 0.085 0.000 2.918 94 H HA 0.599 5.240 4.556 0.140 0.000 0.303 94 H C -2.311 172.840 175.328 -0.296 0.000 1.380 94 H CA -1.147 54.808 56.048 -0.155 0.000 1.134 94 H CB 1.614 31.298 29.762 -0.130 0.000 1.842 94 H HN 0.670 nan 8.280 nan 0.000 0.533 95 F N -0.180 119.695 119.950 -0.124 0.000 2.611 95 F HA 0.490 5.103 4.527 0.143 0.000 0.324 95 F C 0.180 175.984 175.800 0.005 0.000 1.061 95 F CA -0.664 57.359 58.000 0.038 0.000 0.954 95 F CB 1.899 41.008 39.000 0.182 0.000 1.301 95 F HN 0.406 nan 8.300 nan 0.000 0.482 96 H N -0.035 119.358 119.070 0.538 0.000 2.600 96 H HA 0.384 5.027 4.556 0.144 0.000 0.357 96 H C -1.436 174.214 175.328 0.538 0.000 1.106 96 H CA -0.870 55.376 56.048 0.331 0.000 1.193 96 H CB 2.161 32.086 29.762 0.271 0.000 1.594 96 H HN 0.802 nan 8.280 nan 0.000 0.526 97 W N 1.178 122.726 121.300 0.413 0.000 3.018 97 W HA 0.672 5.417 4.660 0.141 0.000 0.352 97 W C -0.853 175.885 176.519 0.365 0.000 1.230 97 W CA -1.357 56.201 57.345 0.354 0.000 1.162 97 W CB 0.463 30.154 29.460 0.385 0.000 1.483 97 W HN 0.703 nan 8.180 nan 0.000 0.584 98 G N -0.238 108.871 108.800 0.514 0.000 2.597 98 G HA2 0.426 4.471 3.960 0.141 0.000 0.317 98 G HA3 0.426 4.471 3.960 0.141 0.000 0.317 98 G C 0.289 175.430 174.900 0.401 0.000 1.230 98 G CA -0.409 44.937 45.100 0.411 0.000 0.996 98 G HN 0.941 nan 8.290 nan 0.000 0.490 99 S N -1.232 114.657 115.700 0.316 0.000 2.489 99 S HA 0.223 4.778 4.470 0.141 0.000 0.228 99 S C 0.724 175.435 174.600 0.185 0.000 0.995 99 S CA 0.230 58.576 58.200 0.243 0.000 0.934 99 S CB -0.354 62.965 63.200 0.199 0.000 0.771 99 S HN 0.333 nan 8.310 nan 0.000 0.522 100 L N 0.471 121.796 121.223 0.171 0.000 2.327 100 L HA 0.501 4.926 4.340 0.141 0.000 0.258 100 L C -0.043 176.885 176.870 0.097 0.000 1.024 100 L CA -0.954 53.954 54.840 0.114 0.000 0.825 100 L CB 1.385 43.499 42.059 0.093 0.000 1.386 100 L HN -0.193 nan 8.230 nan 0.000 0.417 101 D N 0.992 121.427 120.400 0.058 0.000 2.310 101 D HA -0.065 4.659 4.640 0.141 0.000 0.212 101 D C 1.658 177.967 176.300 0.014 0.000 0.965 101 D CA 1.156 55.180 54.000 0.040 0.000 0.879 101 D CB 0.090 40.902 40.800 0.020 0.000 0.921 101 D HN 0.808 nan 8.370 nan 0.000 0.510 102 G N 0.042 108.842 108.800 0.001 0.000 3.088 102 G HA2 0.016 4.060 3.960 0.141 0.000 0.212 102 G HA3 0.016 4.060 3.960 0.141 0.000 0.212 102 G C 0.422 175.271 174.900 -0.086 0.000 1.173 102 G CA -0.100 44.972 45.100 -0.047 0.000 0.779 102 G HN 0.338 nan 8.290 nan 0.000 0.540 103 Q N -3.149 116.610 119.800 -0.068 0.000 2.534 103 Q HA 0.611 5.035 4.340 0.141 0.000 0.290 103 Q C 0.067 175.945 176.000 -0.202 0.000 0.991 103 Q CA -0.534 55.139 55.803 -0.217 0.000 0.783 103 Q CB 1.589 30.241 28.738 -0.143 0.000 1.470 103 Q HN 0.347 nan 8.270 nan 0.000 0.406 104 G N 0.505 108.959 108.800 -0.576 0.000 3.302 104 G HA2 -0.144 3.901 3.960 0.141 0.000 0.216 104 G HA3 -0.144 3.901 3.960 0.141 0.000 0.216 104 G C 0.018 174.814 174.900 -0.173 0.000 1.008 104 G CA 0.117 45.047 45.100 -0.284 0.000 0.852 104 G HN 1.069 nan 8.290 nan 0.000 0.485 105 S N 0.327 115.945 115.700 -0.137 0.000 2.617 105 S HA 0.646 5.201 4.470 0.141 0.000 0.269 105 S C 0.778 175.388 174.600 0.016 0.000 1.292 105 S CA 0.377 58.669 58.200 0.152 0.000 1.010 105 S CB 2.252 65.694 63.200 0.403 0.000 0.944 105 S HN 0.303 nan 8.310 nan 0.000 0.536 106 E N 0.515 120.823 120.200 0.180 0.000 2.079 106 E HA 0.031 4.466 4.350 0.141 0.000 0.191 106 E C -0.153 176.444 176.600 -0.006 0.000 0.961 106 E CA 0.474 56.926 56.400 0.086 0.000 0.823 106 E CB -0.206 29.504 29.700 0.017 0.000 0.789 106 E HN 0.757 nan 8.360 nan 0.000 0.459 107 H N 0.751 119.934 119.070 0.188 0.000 2.690 107 H HA 0.110 4.746 4.556 0.134 0.000 0.365 107 H C 0.162 175.637 175.328 0.245 0.000 1.142 107 H CA 0.521 56.689 56.048 0.200 0.000 1.417 107 H CB 0.834 30.756 29.762 0.266 0.000 1.446 107 H HN 0.036 nan 8.280 nan 0.000 0.599 108 T N -1.040 113.628 114.554 0.190 0.000 2.916 108 T HA 0.649 5.084 4.350 0.141 0.000 0.292 108 T C -0.846 173.829 174.700 -0.042 0.000 1.055 108 T CA -1.006 61.100 62.100 0.010 0.000 1.009 108 T CB 1.274 70.098 68.868 -0.074 0.000 1.118 108 T HN 0.282 nan 8.240 nan 0.000 0.497 109 V N 2.209 122.047 119.914 -0.128 0.000 2.443 109 V HA 0.342 4.547 4.120 0.141 0.000 0.293 109 V C -0.659 175.354 176.094 -0.136 0.000 1.021 109 V CA -0.784 61.419 62.300 -0.162 0.000 0.848 109 V CB 1.046 32.813 31.823 -0.093 0.000 0.998 109 V HN 1.115 nan 8.190 nan 0.000 0.424 110 D N 5.243 125.561 120.400 -0.137 0.000 2.704 110 D HA -0.190 4.535 4.640 0.141 0.000 0.232 110 D C 1.062 177.311 176.300 -0.085 0.000 1.183 110 D CA 0.919 54.868 54.000 -0.085 0.000 0.647 110 D CB -0.417 40.358 40.800 -0.041 0.000 1.013 110 D HN 0.850 nan 8.370 nan 0.000 0.415 111 K N -2.820 117.521 120.400 -0.099 0.000 3.495 111 K HA -0.269 4.135 4.320 0.141 0.000 0.315 111 K C 0.584 177.101 176.600 -0.138 0.000 1.301 111 K CA 1.112 57.339 56.287 -0.100 0.000 0.985 111 K CB -1.098 31.358 32.500 -0.073 0.000 1.244 111 K HN 0.509 nan 8.250 nan 0.000 0.433 112 K N 2.457 122.750 120.400 -0.178 0.000 2.339 112 K HA 0.133 4.538 4.320 0.141 0.000 0.286 112 K C -0.234 176.154 176.600 -0.353 0.000 1.050 112 K CA 0.103 56.223 56.287 -0.277 0.000 0.956 112 K CB 0.544 32.838 32.500 -0.344 0.000 0.990 112 K HN 0.025 nan 8.250 nan 0.000 0.475 113 K N 3.172 123.360 120.400 -0.354 0.000 2.110 113 K HA 0.221 4.626 4.320 0.141 0.000 0.263 113 K C -0.757 175.579 176.600 -0.440 0.000 0.975 113 K CA -0.586 55.506 56.287 -0.326 0.000 0.895 113 K CB 0.878 33.193 32.500 -0.309 0.000 1.060 113 K HN 0.372 nan 8.250 nan 0.000 0.448 114 Y N -0.392 119.799 120.300 -0.181 0.000 2.519 114 Y HA 0.253 4.886 4.550 0.139 0.000 0.324 114 Y C 1.249 177.140 175.900 -0.015 0.000 1.214 114 Y CA -0.374 57.675 58.100 -0.085 0.000 1.260 114 Y CB 1.325 39.767 38.460 -0.030 0.000 1.311 114 Y HN 0.733 nan 8.280 nan 0.000 0.505 115 A N 0.792 123.743 122.820 0.219 0.000 2.015 115 A HA 0.389 4.793 4.320 0.141 0.000 0.219 115 A C 0.733 178.467 177.584 0.251 0.000 1.163 115 A CA 1.600 53.735 52.037 0.163 0.000 0.646 115 A CB -0.498 18.578 19.000 0.127 0.000 0.806 115 A HN 0.752 nan 8.150 nan 0.000 0.448 116 A N -1.684 121.336 122.820 0.334 0.000 2.586 116 A HA 0.657 5.062 4.320 0.141 0.000 0.290 116 A C -1.060 176.804 177.584 0.467 0.000 1.086 116 A CA -0.240 52.066 52.037 0.448 0.000 0.665 116 A CB 0.718 20.026 19.000 0.512 0.000 1.279 116 A HN 0.216 nan 8.150 nan 0.000 0.423 117 E N 0.091 120.584 120.200 0.488 0.000 2.278 117 E HA 0.509 4.944 4.350 0.141 0.000 0.272 117 E C -1.984 174.727 176.600 0.185 0.000 0.890 117 E CA -0.655 55.942 56.400 0.328 0.000 0.770 117 E CB 1.727 31.595 29.700 0.279 0.000 1.212 117 E HN 0.751 nan 8.360 nan 0.000 0.415 118 L N 4.716 125.976 121.223 0.062 0.000 2.289 118 L HA 0.415 4.840 4.340 0.141 0.000 0.285 118 L C -1.468 175.323 176.870 -0.132 0.000 1.049 118 L CA -0.052 54.624 54.840 -0.273 0.000 0.804 118 L CB 0.903 42.791 42.059 -0.285 0.000 1.195 118 L HN 0.633 nan 8.230 nan 0.000 0.428 119 H N 5.430 124.351 119.070 -0.249 0.000 2.646 119 H HA 0.471 5.114 4.556 0.145 0.000 0.328 119 H C -1.045 174.158 175.328 -0.208 0.000 0.998 119 H CA -0.877 55.087 56.048 -0.141 0.000 1.225 119 H CB 1.434 31.106 29.762 -0.150 0.000 1.457 119 H HN 0.507 nan 8.280 nan 0.000 0.505 120 L N 4.578 125.835 121.223 0.057 0.000 2.257 120 L HA 0.285 4.710 4.340 0.141 0.000 0.290 120 L C -0.452 176.405 176.870 -0.022 0.000 1.044 120 L CA -0.653 54.196 54.840 0.016 0.000 0.810 120 L CB 1.201 43.304 42.059 0.074 0.000 1.193 120 L HN 0.349 nan 8.230 nan 0.000 0.425 121 V N 2.914 122.776 119.914 -0.087 0.000 2.394 121 V HA 0.427 4.632 4.120 0.141 0.000 0.282 121 V C -0.578 175.487 176.094 -0.047 0.000 1.031 121 V CA -0.634 61.691 62.300 0.043 0.000 0.881 121 V CB 1.126 33.061 31.823 0.186 0.000 0.982 121 V HN 0.657 nan 8.190 nan 0.000 0.451 122 H N 3.242 122.416 119.070 0.174 0.000 2.821 122 H HA 0.658 5.300 4.556 0.142 0.000 0.373 122 H C -0.865 174.706 175.328 0.405 0.000 1.165 122 H CA -0.662 55.510 56.048 0.207 0.000 1.154 122 H CB 1.708 31.543 29.762 0.120 0.000 1.765 122 H HN 0.778 nan 8.280 nan 0.000 0.549 123 W N 1.009 122.550 121.300 0.401 0.000 2.761 123 W HA 0.440 5.183 4.660 0.138 0.000 0.340 123 W C -0.749 175.778 176.519 0.012 0.000 1.072 123 W CA -0.908 56.607 57.345 0.283 0.000 1.215 123 W CB 1.016 30.646 29.460 0.284 0.000 1.420 123 W HN 0.451 nan 8.180 nan 0.000 0.519 124 N N 2.910 121.585 118.700 -0.042 0.000 2.438 124 N HA 0.011 4.836 4.740 0.141 0.000 0.267 124 N C 0.480 175.879 175.510 -0.185 0.000 1.222 124 N CA 0.586 53.247 53.050 -0.648 0.000 0.930 124 N CB 0.898 39.049 38.487 -0.561 0.000 1.083 124 N HN 0.523 nan 8.380 nan 0.000 0.476 128 Y N 1.714 122.066 120.300 0.086 0.000 2.511 128 Y HA 0.348 4.981 4.550 0.138 0.000 0.279 128 Y C 1.886 177.838 175.900 0.087 0.000 1.157 128 Y CA 0.785 58.928 58.100 0.070 0.000 1.300 128 Y CB 0.803 39.281 38.460 0.029 0.000 1.052 128 Y HN 0.494 nan 8.280 nan 0.000 0.529 129 G N 0.413 109.406 108.800 0.321 0.000 2.417 129 G HA2 -0.322 3.723 3.960 0.141 0.000 0.233 129 G HA3 -0.322 3.723 3.960 0.141 0.000 0.233 129 G C -0.127 174.813 174.900 0.066 0.000 1.103 129 G CA 0.528 45.770 45.100 0.237 0.000 0.647 129 G HN 0.526 nan 8.290 nan 0.000 0.512 130 D N -2.059 118.173 120.400 -0.281 0.000 2.599 130 D HA 0.548 5.273 4.640 0.141 0.000 0.252 130 D C 0.490 176.232 176.300 -0.929 0.000 1.232 130 D CA -0.308 53.226 54.000 -0.777 0.000 0.819 130 D CB 0.012 40.615 40.800 -0.327 0.000 1.401 130 D HN 0.291 nan 8.370 nan 0.000 0.429 131 F N 1.078 120.274 119.950 -1.257 0.000 2.171 131 F HA 0.106 4.717 4.527 0.141 0.000 0.300 131 F C 2.074 177.646 175.800 -0.380 0.000 1.090 131 F CA 2.201 59.669 58.000 -0.886 0.000 1.293 131 F CB -0.284 38.293 39.000 -0.706 0.000 1.013 131 F HN 0.514 nan 8.300 nan 0.000 0.486 132 G N 0.627 109.292 108.800 -0.225 0.000 2.422 132 G HA2 -0.225 3.820 3.960 0.141 0.000 0.218 132 G HA3 -0.225 3.820 3.960 0.141 0.000 0.218 132 G C 1.726 176.478 174.900 -0.247 0.000 1.146 132 G CA 0.679 45.661 45.100 -0.197 0.000 0.769 132 G HN 0.212 nan 8.290 nan 0.000 0.547 133 K N 0.875 121.140 120.400 -0.225 0.000 2.062 133 K HA 0.149 4.554 4.320 0.141 0.000 0.205 133 K C 2.888 179.310 176.600 -0.297 0.000 1.051 133 K CA 0.996 57.165 56.287 -0.197 0.000 0.941 133 K CB -0.743 31.702 32.500 -0.092 0.000 0.719 133 K HN 0.240 nan 8.250 nan 0.000 0.440 134 A N 1.760 124.421 122.820 -0.265 0.000 1.940 134 A HA -0.147 4.258 4.320 0.141 0.000 0.219 134 A C 2.317 179.699 177.584 -0.337 0.000 1.176 134 A CA 2.079 53.981 52.037 -0.224 0.000 0.631 134 A CB -0.851 18.163 19.000 0.023 0.000 0.814 134 A HN 0.184 nan 8.150 nan 0.000 0.446 135 V N -2.748 116.898 119.914 -0.446 0.000 3.141 135 V HA -0.136 4.069 4.120 0.141 0.000 0.265 135 V C 1.574 177.515 176.094 -0.256 0.000 1.126 135 V CA 1.814 63.887 62.300 -0.379 0.000 1.141 135 V CB -0.967 30.572 31.823 -0.473 0.000 0.743 135 V HN 0.628 nan 8.190 nan 0.000 0.492 136 Q N 0.271 119.908 119.800 -0.271 0.000 2.403 136 Q HA 0.194 4.619 4.340 0.141 0.000 0.203 136 Q C 0.074 175.927 176.000 -0.244 0.000 0.932 136 Q CA 0.207 55.880 55.803 -0.217 0.000 0.945 136 Q CB 0.190 28.809 28.738 -0.198 0.000 1.045 136 Q HN 0.656 nan 8.270 nan 0.000 0.511 137 Q N 0.161 119.773 119.800 -0.315 0.000 2.345 137 Q HA 0.210 4.635 4.340 0.141 0.000 0.268 137 Q C -1.963 173.957 176.000 -0.133 0.000 1.054 137 Q CA -2.176 53.439 55.803 -0.312 0.000 0.835 137 Q CB 1.429 29.742 28.738 -0.708 0.000 1.339 137 Q HN -0.095 nan 8.270 nan 0.000 0.447 138 P HA -0.115 nan 4.420 nan 0.000 0.223 138 P C 0.114 177.444 177.300 0.050 0.000 1.151 138 P CA 1.224 64.327 63.100 0.005 0.000 0.787 138 P CB 0.354 32.067 31.700 0.022 0.000 0.788 139 D N -1.516 118.949 120.400 0.107 0.000 2.670 139 D HA 0.164 4.889 4.640 0.141 0.000 0.255 139 D C 1.462 177.952 176.300 0.317 0.000 1.286 139 D CA -0.535 53.585 54.000 0.200 0.000 0.830 139 D CB -0.787 40.147 40.800 0.223 0.000 1.065 139 D HN 0.017 nan 8.370 nan 0.000 0.486 140 G N 0.162 109.079 108.800 0.194 0.000 2.426 140 G HA2 0.153 4.197 3.960 0.141 0.000 0.214 140 G HA3 0.153 4.197 3.960 0.141 0.000 0.214 140 G C 0.615 175.697 174.900 0.303 0.000 1.156 140 G CA 0.183 45.409 45.100 0.210 0.000 0.802 140 G HN 0.269 nan 8.290 nan 0.000 0.534 141 L N 0.079 121.447 121.223 0.241 0.000 2.341 141 L HA 0.741 5.166 4.340 0.141 0.000 0.267 141 L C -0.640 176.299 176.870 0.115 0.000 1.009 141 L CA -1.091 53.906 54.840 0.260 0.000 0.819 141 L CB 2.372 44.479 42.059 0.080 0.000 1.323 141 L HN 0.078 nan 8.230 nan 0.000 0.425 142 A N 2.142 124.976 122.820 0.022 0.000 2.335 142 A HA 0.741 5.146 4.320 0.141 0.000 0.304 142 A C -1.118 176.327 177.584 -0.232 0.000 1.118 142 A CA -0.435 51.386 52.037 -0.360 0.000 0.757 142 A CB 1.593 20.103 19.000 -0.817 0.000 1.188 142 A HN 0.343 nan 8.150 nan 0.000 0.460 143 V N 3.347 122.972 119.914 -0.481 0.000 2.448 143 V HA 0.398 4.603 4.120 0.141 0.000 0.295 143 V C -0.581 175.340 176.094 -0.289 0.000 1.025 143 V CA -0.565 61.474 62.300 -0.437 0.000 0.859 143 V CB 1.439 32.627 31.823 -1.059 0.000 0.988 143 V HN 0.826 nan 8.190 nan 0.000 0.431 144 L N 4.664 125.867 121.223 -0.034 0.000 2.276 144 L HA 0.818 5.243 4.340 0.141 0.000 0.286 144 L C 0.549 177.494 176.870 0.124 0.000 1.061 144 L CA 0.448 55.295 54.840 0.012 0.000 0.807 144 L CB 1.063 43.152 42.059 0.050 0.000 1.177 144 L HN 0.736 nan 8.230 nan 0.000 0.429 145 G N 6.157 115.054 108.800 0.162 0.000 2.416 145 G HA2 0.657 4.702 3.960 0.141 0.000 0.324 145 G HA3 0.657 4.702 3.960 0.141 0.000 0.324 145 G C -1.087 173.765 174.900 -0.081 0.000 1.194 145 G CA -0.408 44.818 45.100 0.209 0.000 0.922 145 G HN 0.570 nan 8.290 nan 0.000 0.467 146 I N 1.483 121.990 120.570 -0.106 0.000 2.498 146 I HA 0.351 4.606 4.170 0.141 0.000 0.290 146 I C -0.836 175.192 176.117 -0.148 0.000 1.032 146 I CA -0.697 60.513 61.300 -0.151 0.000 1.073 146 I CB 2.203 40.182 38.000 -0.036 0.000 1.251 146 I HN 0.246 nan 8.210 nan 0.000 0.426 147 F N 5.781 125.709 119.950 -0.037 0.000 2.389 147 F HA 0.410 5.018 4.527 0.136 0.000 0.337 147 F C -0.081 175.672 175.800 -0.078 0.000 1.112 147 F CA -0.477 57.429 58.000 -0.156 0.000 1.192 147 F CB 0.738 39.306 39.000 -0.719 0.000 1.185 147 F HN 0.127 nan 8.300 nan 0.000 0.552 148 L N 3.394 124.774 121.223 0.261 0.000 2.313 148 L HA 0.413 4.837 4.340 0.141 0.000 0.283 148 L C -0.212 176.808 176.870 0.250 0.000 1.013 148 L CA -0.657 54.315 54.840 0.219 0.000 0.816 148 L CB 1.482 43.687 42.059 0.242 0.000 1.236 148 L HN 0.580 nan 8.230 nan 0.000 0.419 149 K N 2.065 122.591 120.400 0.210 0.000 2.185 149 K HA 0.813 5.217 4.320 0.141 0.000 0.240 149 K C -1.051 175.614 176.600 0.108 0.000 0.983 149 K CA -0.918 55.503 56.287 0.223 0.000 0.873 149 K CB 1.894 34.547 32.500 0.254 0.000 1.118 149 K HN 0.167 nan 8.250 nan 0.000 0.441 150 V N 1.327 121.285 119.914 0.073 0.000 2.407 150 V HA 0.523 4.728 4.120 0.141 0.000 0.278 150 V C 0.450 176.559 176.094 0.024 0.000 1.037 150 V CA 0.505 62.820 62.300 0.024 0.000 0.900 150 V CB 0.571 32.397 31.823 0.005 0.000 0.983 150 V HN 1.119 nan 8.190 nan 0.000 0.459 151 G N 3.475 112.282 108.800 0.013 0.000 3.074 151 G HA2 0.207 4.252 3.960 0.141 0.000 0.127 151 G HA3 0.207 4.252 3.960 0.141 0.000 0.127 151 G C -0.283 174.620 174.900 0.005 0.000 1.216 151 G CA -0.092 45.016 45.100 0.013 0.000 1.390 151 G HN 0.552 nan 8.290 nan 0.000 0.676 152 S N 0.972 116.678 115.700 0.010 0.000 2.580 152 S HA 0.604 5.158 4.470 0.141 0.000 0.274 152 S C 0.702 175.304 174.600 0.004 0.000 1.329 152 S CA 0.187 58.391 58.200 0.007 0.000 1.036 152 S CB 1.305 64.512 63.200 0.011 0.000 0.919 152 S HN 1.224 nan 8.310 nan 0.000 0.515 153 A N 1.892 124.711 122.820 -0.000 0.000 2.520 153 A HA 0.293 4.698 4.320 0.141 0.000 0.235 153 A C 0.251 177.846 177.584 0.018 0.000 1.065 153 A CA 0.033 52.070 52.037 0.000 0.000 0.764 153 A CB -0.064 18.936 19.000 -0.001 0.000 1.002 153 A HN 0.633 nan 8.150 nan 0.000 0.502 154 K N 2.792 123.209 120.400 0.028 0.000 2.292 154 K HA 0.457 4.861 4.320 0.141 0.000 0.270 154 K C -2.218 174.425 176.600 0.072 0.000 1.062 154 K CA -2.008 54.312 56.287 0.055 0.000 0.916 154 K CB 1.167 33.714 32.500 0.078 0.000 1.166 154 K HN 0.304 nan 8.250 nan 0.000 0.458 155 P HA -0.088 nan 4.420 nan 0.000 0.216 155 P C 0.871 178.237 177.300 0.109 0.000 1.150 155 P CA 1.003 64.145 63.100 0.070 0.000 0.837 155 P CB 0.284 32.013 31.700 0.048 0.000 0.786 156 G N -0.691 108.181 108.800 0.121 0.000 2.598 156 G HA2 -0.151 3.894 3.960 0.141 0.000 0.215 156 G HA3 -0.151 3.894 3.960 0.141 0.000 0.215 156 G C 1.269 176.377 174.900 0.346 0.000 1.131 156 G CA 0.087 45.286 45.100 0.166 0.000 0.785 156 G HN 0.236 nan 8.290 nan 0.000 0.539 157 L N -0.208 121.193 121.223 0.297 0.000 2.446 157 L HA 0.269 4.694 4.340 0.141 0.000 0.219 157 L C 2.517 179.554 176.870 0.279 0.000 1.116 157 L CA 1.041 56.087 54.840 0.344 0.000 0.844 157 L CB 0.026 42.228 42.059 0.238 0.000 0.970 157 L HN 0.178 nan 8.230 nan 0.000 0.457 158 Q N 0.441 120.368 119.800 0.212 0.000 2.135 158 Q HA -0.276 4.148 4.340 0.141 0.000 0.204 158 Q C 2.242 178.353 176.000 0.186 0.000 0.981 158 Q CA 2.027 57.921 55.803 0.152 0.000 0.856 158 Q CB -0.234 28.567 28.738 0.105 0.000 0.902 158 Q HN 0.526 nan 8.270 nan 0.000 0.425 159 K N -0.987 119.588 120.400 0.292 0.000 2.103 159 K HA -0.125 4.279 4.320 0.141 0.000 0.207 159 K C 1.728 178.540 176.600 0.354 0.000 1.048 159 K CA 1.430 57.920 56.287 0.340 0.000 0.930 159 K CB 0.009 32.786 32.500 0.462 0.000 0.716 159 K HN 0.152 nan 8.250 nan 0.000 0.444 160 V N 1.108 121.194 119.914 0.287 0.000 2.358 160 V HA -0.215 3.990 4.120 0.141 0.000 0.246 160 V C 2.329 178.358 176.094 -0.108 0.000 1.047 160 V CA 1.713 64.010 62.300 -0.004 0.000 1.035 160 V CB -0.179 31.683 31.823 0.064 0.000 0.658 160 V HN 0.431 nan 8.190 nan 0.000 0.452 161 V N -1.453 118.467 119.914 0.010 0.000 2.515 161 V HA -0.179 4.025 4.120 0.141 0.000 0.250 161 V C 1.982 178.030 176.094 -0.076 0.000 1.058 161 V CA 2.252 64.525 62.300 -0.045 0.000 1.064 161 V CB -0.798 31.026 31.823 0.002 0.000 0.675 161 V HN 0.439 nan 8.190 nan 0.000 0.461 162 D N 0.703 121.094 120.400 -0.016 0.000 2.264 162 D HA -0.029 4.696 4.640 0.141 0.000 0.208 162 D C 1.966 178.240 176.300 -0.043 0.000 0.966 162 D CA 1.536 55.529 54.000 -0.012 0.000 0.864 162 D CB 0.159 40.984 40.800 0.041 0.000 0.933 162 D HN 0.548 nan 8.370 nan 0.000 0.499 163 V N 0.397 120.260 119.914 -0.085 0.000 3.506 163 V HA 0.023 4.227 4.120 0.141 0.000 0.263 163 V C 2.372 178.325 176.094 -0.234 0.000 1.203 163 V CA 0.231 62.457 62.300 -0.123 0.000 1.133 163 V CB -0.176 31.575 31.823 -0.121 0.000 0.802 163 V HN 0.154 nan 8.190 nan 0.000 0.459 164 L N -0.146 120.892 121.223 -0.309 0.000 2.127 164 L HA -0.177 4.247 4.340 0.141 0.000 0.211 164 L C 2.364 179.088 176.870 -0.243 0.000 1.089 164 L CA 1.426 56.029 54.840 -0.394 0.000 0.757 164 L CB -0.683 41.102 42.059 -0.458 0.000 0.899 164 L HN 0.309 nan 8.230 nan 0.000 0.434 165 D N 0.015 120.317 120.400 -0.165 0.000 2.158 165 D HA -0.183 4.542 4.640 0.141 0.000 0.197 165 D C 2.281 178.521 176.300 -0.101 0.000 0.995 165 D CA 1.892 55.826 54.000 -0.110 0.000 0.846 165 D CB 0.049 40.803 40.800 -0.077 0.000 0.941 165 D HN 0.400 nan 8.370 nan 0.000 0.456 166 S N -0.119 115.514 115.700 -0.111 0.000 2.562 166 S HA -0.012 4.543 4.470 0.141 0.000 0.221 166 S C 1.375 175.914 174.600 -0.102 0.000 0.975 166 S CA -0.201 57.945 58.200 -0.089 0.000 0.918 166 S CB -0.377 62.780 63.200 -0.073 0.000 0.772 166 S HN 0.408 nan 8.310 nan 0.000 0.531 167 I N -2.354 118.132 120.570 -0.140 0.000 3.083 167 I HA 0.515 4.769 4.170 0.141 0.000 0.336 167 I C 0.929 176.975 176.117 -0.118 0.000 1.497 167 I CA -0.749 60.471 61.300 -0.133 0.000 0.936 167 I CB 0.499 38.392 38.000 -0.178 0.000 1.671 167 I HN -0.061 nan 8.210 nan 0.000 0.535 168 K N 1.615 121.958 120.400 -0.094 0.000 2.147 168 K HA -0.033 4.372 4.320 0.141 0.000 0.205 168 K C 0.714 177.286 176.600 -0.046 0.000 1.049 168 K CA 1.810 58.053 56.287 -0.075 0.000 0.936 168 K CB 0.143 32.608 32.500 -0.058 0.000 0.722 168 K HN 0.711 nan 8.250 nan 0.000 0.446 169 T N -1.618 112.914 114.554 -0.038 0.000 2.942 169 T HA 0.146 4.581 4.350 0.141 0.000 0.289 169 T C -0.667 174.020 174.700 -0.022 0.000 1.044 169 T CA -1.142 60.946 62.100 -0.020 0.000 1.023 169 T CB 1.604 70.462 68.868 -0.016 0.000 1.123 169 T HN 0.008 nan 8.240 nan 0.000 0.512 170 D N -0.192 120.200 120.400 -0.013 0.000 2.487 170 D HA 0.370 5.095 4.640 0.141 0.000 0.243 170 D C 1.582 177.861 176.300 -0.036 0.000 1.154 170 D CA 1.832 55.817 54.000 -0.026 0.000 0.876 170 D CB -0.221 40.557 40.800 -0.036 0.000 1.161 170 D HN 1.123 nan 8.370 nan 0.000 0.478 171 G N 3.447 112.224 108.800 -0.039 0.000 2.213 171 G HA2 -0.228 3.817 3.960 0.141 0.000 0.236 171 G HA3 -0.228 3.817 3.960 0.141 0.000 0.236 171 G C 0.205 175.084 174.900 -0.036 0.000 0.991 171 G CA 0.063 45.141 45.100 -0.035 0.000 0.629 171 G HN 0.552 nan 8.290 nan 0.000 0.517 172 K N 1.484 121.859 120.400 -0.041 0.000 2.298 172 K HA 0.566 4.970 4.320 0.141 0.000 0.280 172 K C 0.526 177.092 176.600 -0.058 0.000 1.032 172 K CA 0.639 56.898 56.287 -0.048 0.000 0.958 172 K CB 1.482 33.950 32.500 -0.054 0.000 0.978 172 K HN 0.808 nan 8.250 nan 0.000 0.472 173 S N -0.017 115.650 115.700 -0.055 0.000 2.599 173 S HA 0.866 5.421 4.470 0.141 0.000 0.287 173 S C -1.116 173.450 174.600 -0.056 0.000 1.105 173 S CA -0.918 57.244 58.200 -0.062 0.000 0.899 173 S CB 2.247 65.417 63.200 -0.050 0.000 1.100 173 S HN 0.615 nan 8.310 nan 0.000 0.482 174 A N 1.093 123.877 122.820 -0.059 0.000 2.515 174 A HA 0.672 5.076 4.320 0.141 0.000 0.298 174 A C -1.222 176.369 177.584 0.011 0.000 1.059 174 A CA -0.839 51.181 52.037 -0.028 0.000 0.698 174 A CB 0.917 19.894 19.000 -0.038 0.000 1.289 174 A HN 0.821 nan 8.150 nan 0.000 0.404 175 D N 0.524 120.942 120.400 0.029 0.000 2.533 175 D HA 0.222 4.947 4.640 0.141 0.000 0.236 175 D C -1.137 175.253 176.300 0.149 0.000 1.137 175 D CA 1.569 55.600 54.000 0.051 0.000 0.867 175 D CB 0.419 41.232 40.800 0.021 0.000 1.170 175 D HN 0.353 nan 8.370 nan 0.000 0.474 176 F N 2.108 122.004 119.950 -0.091 0.000 2.971 176 F HA 0.095 4.707 4.527 0.141 0.000 0.373 176 F C -0.219 175.534 175.800 -0.078 0.000 1.288 176 F CA -0.538 57.407 58.000 -0.092 0.000 1.204 176 F CB 0.549 39.460 39.000 -0.148 0.000 1.852 176 F HN 0.097 nan 8.300 nan 0.000 0.624 177 T N -0.830 113.580 114.554 -0.240 0.000 2.927 177 T HA 0.385 4.819 4.350 0.141 0.000 0.281 177 T C 0.320 174.876 174.700 -0.240 0.000 0.998 177 T CA -0.387 61.594 62.100 -0.198 0.000 1.019 177 T CB 1.398 70.206 68.868 -0.101 0.000 1.061 177 T HN 0.488 nan 8.240 nan 0.000 0.518 178 N N -1.223 117.398 118.700 -0.132 0.000 2.747 178 N HA -0.178 4.646 4.740 0.141 0.000 0.249 178 N C -1.023 174.435 175.510 -0.086 0.000 1.107 178 N CA 0.481 53.480 53.050 -0.084 0.000 0.707 178 N CB -1.758 36.682 38.487 -0.079 0.000 1.054 178 N HN 0.649 nan 8.380 nan 0.000 0.555 179 F N 1.448 121.263 119.950 -0.225 0.000 2.410 179 F HA 0.355 4.966 4.527 0.140 0.000 0.348 179 F C 0.256 176.132 175.800 0.126 0.000 1.106 179 F CA -0.980 56.955 58.000 -0.109 0.000 1.163 179 F CB 0.788 39.712 39.000 -0.128 0.000 1.129 179 F HN -0.032 nan 8.300 nan 0.000 0.516 180 D N 8.326 128.283 120.400 -0.737 0.000 2.373 180 D HA 0.287 5.012 4.640 0.141 0.000 0.227 180 D C -1.925 174.082 176.300 -0.489 0.000 1.091 180 D CA -2.428 51.339 54.000 -0.389 0.000 0.840 180 D CB 1.726 42.368 40.800 -0.264 0.000 1.060 180 D HN 0.295 nan 8.370 nan 0.000 0.502 181 P HA 0.029 nan 4.420 nan 0.000 0.245 181 P C 0.987 178.343 177.300 0.094 0.000 1.212 181 P CA 0.156 63.318 63.100 0.104 0.000 0.774 181 P CB 0.441 32.168 31.700 0.045 0.000 0.999 182 R N -0.056 120.491 120.500 0.079 0.000 2.193 182 R HA -0.007 4.418 4.340 0.141 0.000 0.229 182 R C 2.386 178.703 176.300 0.028 0.000 1.110 182 R CA 1.287 57.442 56.100 0.091 0.000 0.988 182 R CB -0.929 29.405 30.300 0.057 0.000 0.871 182 R HN 0.223 nan 8.270 nan 0.000 0.458 183 G N 0.215 109.001 108.800 -0.023 0.000 2.776 183 G HA2 -0.095 3.949 3.960 0.141 0.000 0.209 183 G HA3 -0.095 3.949 3.960 0.141 0.000 0.209 183 G C 1.114 176.056 174.900 0.069 0.000 1.145 183 G CA 0.128 45.230 45.100 0.004 0.000 0.791 183 G HN 0.178 nan 8.290 nan 0.000 0.530 184 L N 0.002 121.273 121.223 0.081 0.000 2.640 184 L HA 0.392 4.817 4.340 0.141 0.000 0.230 184 L C 0.411 177.313 176.870 0.053 0.000 1.123 184 L CA -0.175 54.719 54.840 0.090 0.000 0.900 184 L CB 0.167 42.249 42.059 0.038 0.000 1.146 184 L HN 0.054 nan 8.230 nan 0.000 0.484 185 L N 1.657 122.904 121.223 0.040 0.000 2.334 185 L HA 0.386 4.811 4.340 0.141 0.000 0.277 185 L C -1.825 175.049 176.870 0.007 0.000 1.075 185 L CA -1.836 53.014 54.840 0.016 0.000 0.804 185 L CB 0.858 42.916 42.059 -0.003 0.000 1.174 185 L HN -0.137 nan 8.230 nan 0.000 0.438 186 P HA 0.114 nan 4.420 nan 0.000 0.275 186 P C 0.068 177.353 177.300 -0.025 0.000 1.266 186 P CA -0.383 62.712 63.100 -0.009 0.000 0.793 186 P CB 0.957 32.647 31.700 -0.017 0.000 1.074 187 E N -0.634 119.550 120.200 -0.028 0.000 2.051 187 E HA -0.079 4.356 4.350 0.141 0.000 0.192 187 E C 0.840 177.409 176.600 -0.051 0.000 0.991 187 E CA 1.067 57.445 56.400 -0.036 0.000 0.799 187 E CB -0.145 29.535 29.700 -0.034 0.000 0.748 187 E HN 0.343 nan 8.360 nan 0.000 0.449 188 S N -0.203 115.457 115.700 -0.068 0.000 2.554 188 S HA 0.255 4.809 4.470 0.141 0.000 0.278 188 S C 0.360 174.909 174.600 -0.085 0.000 1.242 188 S CA -0.591 57.555 58.200 -0.090 0.000 1.051 188 S CB 0.710 63.827 63.200 -0.138 0.000 0.986 188 S HN 0.145 nan 8.310 nan 0.000 0.502 189 L N 2.810 123.994 121.223 -0.066 0.000 2.741 189 L HA 0.314 4.739 4.340 0.141 0.000 0.237 189 L C -0.226 176.671 176.870 0.044 0.000 1.178 189 L CA -0.300 54.527 54.840 -0.023 0.000 0.973 189 L CB -0.102 41.944 42.059 -0.021 0.000 1.255 189 L HN 0.531 nan 8.230 nan 0.000 0.498 190 D N 1.158 121.499 120.400 -0.100 0.000 2.414 190 D HA 0.240 4.965 4.640 0.141 0.000 0.242 190 D C -0.451 175.761 176.300 -0.146 0.000 1.129 190 D CA 0.684 54.570 54.000 -0.190 0.000 0.885 190 D CB 0.704 41.156 40.800 -0.581 0.000 1.198 190 D HN 0.122 nan 8.370 nan 0.000 0.437 191 Y N -1.565 118.681 120.300 -0.089 0.000 2.638 191 Y HA 0.598 5.223 4.550 0.125 0.000 0.335 191 Y C -1.464 174.437 175.900 0.002 0.000 1.155 191 Y CA -1.457 56.598 58.100 -0.074 0.000 1.046 191 Y CB 0.990 39.448 38.460 -0.004 0.000 1.303 191 Y HN 0.245 nan 8.280 nan 0.000 0.460 192 W N 0.934 122.502 121.300 0.448 0.000 2.639 192 W HA 0.632 5.365 4.660 0.121 0.000 0.347 192 W C -0.710 176.067 176.519 0.431 0.000 1.067 192 W CA -0.762 56.782 57.345 0.331 0.000 1.218 192 W CB 2.333 31.950 29.460 0.263 0.000 1.393 192 W HN 0.720 nan 8.180 nan 0.000 0.557 193 T N 2.229 117.150 114.554 0.611 0.000 2.912 193 T HA 0.646 5.081 4.350 0.141 0.000 0.299 193 T C -1.594 173.374 174.700 0.448 0.000 1.052 193 T CA -0.218 62.156 62.100 0.456 0.000 0.996 193 T CB 1.279 70.358 68.868 0.353 0.000 1.070 193 T HN 0.331 nan 8.240 nan 0.000 0.465 194 Y N 1.894 122.340 120.300 0.245 0.000 2.656 194 Y HA 0.811 5.398 4.550 0.062 0.000 0.334 194 Y C -3.274 172.764 175.900 0.231 0.000 1.179 194 Y CA -2.692 55.527 58.100 0.198 0.000 1.050 194 Y CB 0.549 39.109 38.460 0.166 0.000 1.308 194 Y HN 0.375 nan 8.280 nan 0.000 0.456 195 P HA 0.557 nan 4.420 nan 0.000 0.292 195 P C -0.513 176.865 177.300 0.130 0.000 1.287 195 P CA 0.238 63.371 63.100 0.056 0.000 0.800 195 P CB 1.993 33.762 31.700 0.116 0.000 0.945 196 G N 1.394 110.270 108.800 0.126 0.000 2.896 196 G HA2 0.636 4.681 3.960 0.141 0.000 0.247 196 G HA3 0.636 4.681 3.960 0.141 0.000 0.247 196 G C -1.067 174.013 174.900 0.300 0.000 1.187 196 G CA -0.396 44.899 45.100 0.325 0.000 0.837 196 G HN 0.628 nan 8.290 nan 0.000 0.559 197 S N -1.412 114.547 115.700 0.432 0.000 2.697 197 S HA 0.736 5.290 4.470 0.141 0.000 0.289 197 S C -0.444 174.386 174.600 0.383 0.000 1.149 197 S CA -0.759 57.613 58.200 0.287 0.000 0.850 197 S CB 1.179 64.490 63.200 0.185 0.000 1.151 197 S HN 0.630 nan 8.310 nan 0.000 0.491 198 L N 1.480 122.822 121.223 0.198 0.000 2.483 198 L HA 0.240 4.665 4.340 0.141 0.000 0.276 198 L C 1.644 178.639 176.870 0.208 0.000 1.213 198 L CA 0.161 55.118 54.840 0.195 0.000 0.843 198 L CB 0.695 42.782 42.059 0.047 0.000 1.107 198 L HN 1.101 nan 8.230 nan 0.000 0.487 199 T N -3.476 111.246 114.554 0.280 0.000 3.105 199 T HA 0.105 4.539 4.350 0.141 0.000 0.253 199 T C 0.472 175.270 174.700 0.163 0.000 1.047 199 T CA -0.024 62.218 62.100 0.238 0.000 0.944 199 T CB -0.232 68.798 68.868 0.270 0.000 1.016 199 T HN 0.707 nan 8.240 nan 0.000 0.544 200 T N -0.720 113.780 114.554 -0.090 0.000 2.930 200 T HA 0.648 5.082 4.350 0.141 0.000 0.290 200 T C -3.321 170.762 174.700 -1.028 0.000 1.052 200 T CA -2.553 59.135 62.100 -0.686 0.000 1.017 200 T CB 1.484 69.995 68.868 -0.595 0.000 1.137 200 T HN -0.224 nan 8.240 nan 0.000 0.511 201 P HA 0.125 nan 4.420 nan 0.000 0.264 201 P C -1.663 174.999 177.300 -1.063 0.000 1.183 201 P CA -0.939 61.041 63.100 -1.866 0.000 0.763 201 P CB 0.047 29.919 31.700 -3.047 0.000 0.807 202 P HA 0.125 nan 4.420 nan 0.000 0.253 202 P C 0.173 177.221 177.300 -0.419 0.000 1.260 202 P CA 0.144 62.841 63.100 -0.671 0.000 0.800 202 P CB 0.049 31.637 31.700 -0.186 0.000 1.162 203 L N -2.632 118.357 121.223 -0.390 0.000 4.040 203 L HA -0.205 4.219 4.340 0.141 0.000 0.410 203 L C 0.344 177.180 176.870 -0.056 0.000 1.187 203 L CA 0.069 54.801 54.840 -0.181 0.000 0.956 203 L CB -2.244 39.728 42.059 -0.145 0.000 2.022 203 L HN 0.084 nan 8.230 nan 0.000 0.897 204 L N 0.687 121.871 121.223 -0.065 0.000 2.461 204 L HA 0.035 4.460 4.340 0.141 0.000 0.272 204 L C 1.268 178.141 176.870 0.006 0.000 1.197 204 L CA 0.364 55.186 54.840 -0.031 0.000 0.836 204 L CB 0.247 42.268 42.059 -0.063 0.000 1.105 204 L HN 0.134 nan 8.230 nan 0.000 0.477 205 E N 2.117 122.326 120.200 0.016 0.000 2.122 205 E HA 0.072 4.506 4.350 0.141 0.000 0.288 205 E C 0.137 176.747 176.600 0.017 0.000 1.260 205 E CA -0.228 56.197 56.400 0.042 0.000 1.344 205 E CB 0.058 29.789 29.700 0.052 0.000 1.337 205 E HN 0.702 nan 8.360 nan 0.000 0.484 206 C N -1.349 117.950 119.300 -0.001 0.000 3.386 206 C HA 0.419 4.964 4.460 0.141 0.000 0.279 206 C C 0.376 175.347 174.990 -0.031 0.000 1.508 206 C CA -0.650 58.351 59.018 -0.029 0.000 1.801 206 C CB -0.935 26.758 27.740 -0.079 0.000 2.798 206 C HN 0.127 nan 8.230 nan 0.000 0.605 207 V N 2.040 121.924 119.914 -0.051 0.000 2.459 207 V HA 0.460 4.665 4.120 0.141 0.000 0.295 207 V C 0.077 176.032 176.094 -0.231 0.000 1.029 207 V CA 0.345 62.520 62.300 -0.208 0.000 0.874 207 V CB 1.837 33.430 31.823 -0.383 0.000 0.985 207 V HN 0.446 nan 8.190 nan 0.000 0.438 208 T N 4.698 119.085 114.554 -0.279 0.000 2.727 208 T HA 0.294 4.729 4.350 0.141 0.000 0.298 208 T C -0.483 173.959 174.700 -0.429 0.000 0.942 208 T CA -0.035 61.905 62.100 -0.268 0.000 0.997 208 T CB 0.081 68.815 68.868 -0.225 0.000 0.917 208 T HN 0.551 nan 8.240 nan 0.000 0.487 209 W N 3.509 124.590 121.300 -0.365 0.000 2.272 209 W HA 0.553 5.284 4.660 0.118 0.000 0.318 209 W C 0.052 176.441 176.519 -0.216 0.000 1.255 209 W CA -0.739 56.401 57.345 -0.342 0.000 1.200 209 W CB 0.517 29.619 29.460 -0.597 0.000 1.170 209 W HN 0.454 nan 8.180 nan 0.000 0.549 210 I N 4.386 124.989 120.570 0.056 0.000 2.448 210 I HA 0.209 4.464 4.170 0.141 0.000 0.281 210 I C -0.849 175.339 176.117 0.118 0.000 1.027 210 I CA -0.804 60.499 61.300 0.005 0.000 1.111 210 I CB 0.904 38.732 38.000 -0.287 0.000 1.236 210 I HN -0.075 nan 8.210 nan 0.000 0.452 211 V N 6.875 126.940 119.914 0.253 0.000 2.398 211 V HA 0.417 4.621 4.120 0.141 0.000 0.286 211 V C 0.284 176.526 176.094 0.246 0.000 1.026 211 V CA -0.594 61.809 62.300 0.172 0.000 0.868 211 V CB 1.888 33.804 31.823 0.154 0.000 0.982 211 V HN 0.488 nan 8.190 nan 0.000 0.443 212 L N 4.231 125.499 121.223 0.074 0.000 2.371 212 L HA 0.363 4.788 4.340 0.141 0.000 0.272 212 L C 1.643 178.555 176.870 0.070 0.000 1.124 212 L CA -0.179 54.685 54.840 0.041 0.000 0.816 212 L CB 0.816 42.865 42.059 -0.017 0.000 1.129 212 L HN 0.706 nan 8.230 nan 0.000 0.448 213 K N 2.013 122.307 120.400 -0.176 0.000 2.097 213 K HA -0.079 4.326 4.320 0.141 0.000 0.205 213 K C 0.596 177.184 176.600 -0.019 0.000 1.050 213 K CA 0.997 57.115 56.287 -0.282 0.000 0.938 213 K CB 0.269 32.237 32.500 -0.887 0.000 0.718 213 K HN 0.619 nan 8.250 nan 0.000 0.442 214 E N 2.040 122.196 120.200 -0.074 0.000 2.130 214 E HA 0.190 4.625 4.350 0.141 0.000 0.284 214 E C -2.449 174.166 176.600 0.025 0.000 1.018 214 E CA -2.787 53.596 56.400 -0.028 0.000 0.817 214 E CB 1.179 30.836 29.700 -0.073 0.000 1.078 214 E HN 0.086 nan 8.360 nan 0.000 0.396 215 P HA 0.132 nan 4.420 nan 0.000 0.274 215 P C -0.405 176.920 177.300 0.042 0.000 1.237 215 P CA -0.171 62.943 63.100 0.025 0.000 0.793 215 P CB 0.493 32.153 31.700 -0.066 0.000 0.977 216 I N -2.532 118.075 120.570 0.062 0.000 2.676 216 I HA 0.586 4.841 4.170 0.141 0.000 0.309 216 I C -0.302 175.863 176.117 0.079 0.000 0.990 216 I CA -0.603 60.737 61.300 0.067 0.000 1.168 216 I CB 1.645 39.693 38.000 0.079 0.000 1.343 216 I HN 0.036 nan 8.210 nan 0.000 0.482 217 S N 3.052 118.791 115.700 0.065 0.000 2.489 217 S HA 0.683 5.237 4.470 0.141 0.000 0.291 217 S C -0.261 174.364 174.600 0.041 0.000 1.151 217 S CA -0.667 57.567 58.200 0.057 0.000 1.082 217 S CB 1.741 64.967 63.200 0.044 0.000 1.019 217 S HN 0.639 nan 8.310 nan 0.000 0.492 218 V N 0.714 120.638 119.914 0.018 0.000 3.001 218 V HA 0.897 5.102 4.120 0.141 0.000 0.314 218 V C 0.044 176.110 176.094 -0.047 0.000 1.099 218 V CA -1.086 61.198 62.300 -0.028 0.000 0.989 218 V CB 1.602 33.372 31.823 -0.089 0.000 1.040 218 V HN 0.852 nan 8.190 nan 0.000 0.434 219 S N 0.827 116.486 115.700 -0.068 0.000 2.652 219 S HA 0.326 4.881 4.470 0.141 0.000 0.270 219 S C 1.323 175.868 174.600 -0.092 0.000 1.243 219 S CA 0.349 58.513 58.200 -0.061 0.000 0.999 219 S CB 1.266 64.438 63.200 -0.047 0.000 0.973 219 S HN 1.368 nan 8.310 nan 0.000 0.544 220 S N 0.656 116.316 115.700 -0.067 0.000 2.387 220 S HA -0.176 4.379 4.470 0.141 0.000 0.230 220 S C 1.540 176.082 174.600 -0.097 0.000 1.035 220 S CA 1.883 60.039 58.200 -0.072 0.000 1.014 220 S CB -0.761 62.415 63.200 -0.041 0.000 0.836 220 S HN 0.806 nan 8.310 nan 0.000 0.466 221 E N 0.825 120.974 120.200 -0.085 0.000 2.107 221 E HA -0.066 4.369 4.350 0.141 0.000 0.191 221 E C 2.387 178.907 176.600 -0.133 0.000 0.982 221 E CA 1.032 57.380 56.400 -0.086 0.000 0.809 221 E CB -0.181 29.483 29.700 -0.060 0.000 0.756 221 E HN 0.612 nan 8.360 nan 0.000 0.459 222 Q N -0.000 119.700 119.800 -0.166 0.000 2.030 222 Q HA -0.144 4.281 4.340 0.141 0.000 0.204 222 Q C 2.237 177.942 176.000 -0.492 0.000 0.986 222 Q CA 1.745 57.393 55.803 -0.258 0.000 0.843 222 Q CB -0.083 28.516 28.738 -0.231 0.000 0.904 222 Q HN 0.211 nan 8.270 nan 0.000 0.420 223 V N 0.944 120.550 119.914 -0.513 0.000 2.515 223 V HA -0.205 4.000 4.120 0.141 0.000 0.250 223 V C 2.200 178.060 176.094 -0.389 0.000 1.058 223 V CA 0.931 62.825 62.300 -0.676 0.000 1.064 223 V CB -0.507 31.083 31.823 -0.388 0.000 0.675 223 V HN 0.371 nan 8.190 nan 0.000 0.461 224 L N 0.288 121.380 121.223 -0.219 0.000 2.079 224 L HA -0.181 4.243 4.340 0.141 0.000 0.210 224 L C 2.451 179.263 176.870 -0.096 0.000 1.081 224 L CA 2.023 56.796 54.840 -0.111 0.000 0.752 224 L CB -0.990 41.026 42.059 -0.070 0.000 0.896 224 L HN 0.413 nan 8.230 nan 0.000 0.433 225 K N -1.507 118.817 120.400 -0.126 0.000 2.155 225 K HA -0.135 4.270 4.320 0.141 0.000 0.203 225 K C 2.009 178.585 176.600 -0.041 0.000 1.052 225 K CA 0.741 56.982 56.287 -0.077 0.000 0.948 225 K CB -0.109 32.344 32.500 -0.078 0.000 0.728 225 K HN 0.084 nan 8.250 nan 0.000 0.448 226 F N 1.662 121.354 119.950 -0.430 0.000 2.161 226 F HA -0.117 4.494 4.527 0.140 0.000 0.300 226 F C 1.963 177.521 175.800 -0.402 0.000 1.089 226 F CA 1.155 58.723 58.000 -0.720 0.000 1.282 226 F CB -0.553 37.579 39.000 -1.448 0.000 1.010 226 F HN -0.057 nan 8.300 nan 0.000 0.485 227 R N 0.110 120.618 120.500 0.014 0.000 2.339 227 R HA -0.056 4.369 4.340 0.141 0.000 0.199 227 R C 1.594 177.964 176.300 0.116 0.000 1.018 227 R CA 0.448 56.668 56.100 0.201 0.000 1.036 227 R CB -0.182 30.214 30.300 0.160 0.000 0.899 227 R HN 0.277 nan 8.270 nan 0.000 0.473 228 K N 0.235 120.661 120.400 0.042 0.000 2.393 228 K HA 0.140 4.545 4.320 0.141 0.000 0.193 228 K C 0.469 177.071 176.600 0.002 0.000 1.026 228 K CA 0.049 56.344 56.287 0.014 0.000 1.064 228 K CB 0.354 32.843 32.500 -0.018 0.000 0.833 228 K HN 0.085 nan 8.250 nan 0.000 0.521 229 L N 1.143 122.377 121.223 0.017 0.000 2.476 229 L HA 0.054 4.479 4.340 0.141 0.000 0.255 229 L C 0.088 176.946 176.870 -0.020 0.000 1.218 229 L CA 0.032 54.872 54.840 0.000 0.000 0.819 229 L CB 0.371 42.469 42.059 0.066 0.000 1.119 229 L HN 0.124 nan 8.230 nan 0.000 0.485 230 N N -0.662 118.015 118.700 -0.039 0.000 2.269 230 N HA 0.264 5.089 4.740 0.141 0.000 0.304 230 N C -0.060 175.427 175.510 -0.038 0.000 1.072 230 N CA -0.720 52.301 53.050 -0.048 0.000 0.802 230 N CB 1.765 40.255 38.487 0.005 0.000 1.348 230 N HN 0.337 nan 8.380 nan 0.000 0.484 231 F N 0.616 120.595 119.950 0.049 0.000 2.206 231 F HA -0.060 4.551 4.527 0.140 0.000 0.298 231 F C 1.657 177.436 175.800 -0.035 0.000 1.090 231 F CA 0.472 58.481 58.000 0.014 0.000 1.323 231 F CB -0.260 38.752 39.000 0.020 0.000 1.028 231 F HN 0.505 nan 8.300 nan 0.000 0.492 232 N N 0.714 119.519 118.700 0.176 0.000 2.424 232 N HA 0.182 5.006 4.740 0.141 0.000 0.257 232 N C 0.458 175.983 175.510 0.026 0.000 1.250 232 N CA 0.218 53.312 53.050 0.073 0.000 0.946 232 N CB 0.817 39.343 38.487 0.066 0.000 1.175 232 N HN 0.100 nan 8.380 nan 0.000 0.477 233 G N -0.561 108.237 108.800 -0.002 0.000 2.537 233 G HA2 0.074 4.119 3.960 0.141 0.000 0.273 233 G HA3 0.074 4.119 3.960 0.141 0.000 0.273 233 G C -0.313 174.583 174.900 -0.007 0.000 1.189 233 G CA -0.542 44.550 45.100 -0.013 0.000 0.881 233 G HN 0.749 nan 8.290 nan 0.000 0.535 234 E N -0.443 119.751 120.200 -0.012 0.000 2.452 234 E HA 0.294 4.729 4.350 0.141 0.000 0.261 234 E C 1.375 177.970 176.600 -0.007 0.000 0.987 234 E CA 0.990 57.384 56.400 -0.010 0.000 0.926 234 E CB 0.087 29.779 29.700 -0.014 0.000 0.934 234 E HN 1.014 nan 8.360 nan 0.000 0.452 235 G N 3.515 112.313 108.800 -0.004 0.000 2.179 235 G HA2 -0.294 3.751 3.960 0.141 0.000 0.260 235 G HA3 -0.294 3.751 3.960 0.141 0.000 0.260 235 G C 0.037 174.937 174.900 -0.000 0.000 0.977 235 G CA 0.541 45.639 45.100 -0.003 0.000 0.641 235 G HN 0.599 nan 8.290 nan 0.000 0.533 236 E N 0.609 120.810 120.200 0.002 0.000 2.254 236 E HA 0.479 4.914 4.350 0.141 0.000 0.261 236 E C -2.312 174.296 176.600 0.013 0.000 1.051 236 E CA -2.042 54.361 56.400 0.005 0.000 0.902 236 E CB 0.793 30.495 29.700 0.003 0.000 1.168 236 E HN 0.116 nan 8.360 nan 0.000 0.423 237 P HA -0.052 nan 4.420 nan 0.000 0.266 237 P C -0.856 176.466 177.300 0.037 0.000 1.195 237 P CA 0.252 63.367 63.100 0.024 0.000 0.768 237 P CB 0.399 32.113 31.700 0.024 0.000 0.838 238 E N 2.164 122.387 120.200 0.039 0.000 2.290 238 E HA 0.062 4.496 4.350 0.141 0.000 0.277 238 E C -0.629 176.015 176.600 0.074 0.000 1.035 238 E CA -0.131 56.298 56.400 0.049 0.000 0.873 238 E CB 0.362 30.084 29.700 0.036 0.000 1.029 238 E HN 0.340 nan 8.360 nan 0.000 0.419 239 E N 4.772 125.035 120.200 0.105 0.000 2.244 239 E HA 0.240 4.675 4.350 0.141 0.000 0.260 239 E C -0.845 175.847 176.600 0.152 0.000 0.884 239 E CA -0.556 55.945 56.400 0.169 0.000 0.777 239 E CB 0.985 30.833 29.700 0.246 0.000 1.197 239 E HN 0.530 nan 8.360 nan 0.000 0.416 240 L N 3.866 125.152 121.223 0.104 0.000 2.456 240 L HA 0.215 4.640 4.340 0.141 0.000 0.272 240 L C 0.717 177.462 176.870 -0.208 0.000 1.189 240 L CA 0.180 55.026 54.840 0.010 0.000 0.846 240 L CB 0.537 42.632 42.059 0.059 0.000 1.111 240 L HN 0.570 nan 8.230 nan 0.000 0.475 241 M N 5.671 125.019 119.600 -0.419 0.000 2.497 241 M HA 0.335 4.900 4.480 0.141 0.000 0.336 241 M C -0.851 175.266 176.300 -0.306 0.000 1.378 241 M CA -0.366 54.328 55.300 -1.010 0.000 1.375 241 M CB -0.091 32.154 32.600 -0.592 0.000 1.337 241 M HN 0.445 nan 8.290 nan 0.000 0.461 242 V N 0.771 120.517 119.914 -0.280 0.000 3.114 242 V HA 0.575 4.780 4.120 0.141 0.000 0.308 242 V C -0.399 175.671 176.094 -0.040 0.000 1.168 242 V CA -0.934 61.342 62.300 -0.039 0.000 1.015 242 V CB 1.934 33.871 31.823 0.190 0.000 1.050 242 V HN 0.731 nan 8.190 nan 0.000 0.433 243 D N 2.192 122.592 120.400 0.000 0.000 2.689 243 D HA -0.152 4.573 4.640 0.141 0.000 0.237 243 D C 0.209 176.277 176.300 -0.387 0.000 1.148 243 D CA 1.369 55.382 54.000 0.021 0.000 0.656 243 D CB -0.914 39.906 40.800 0.034 0.000 1.050 243 D HN 1.057 nan 8.370 nan 0.000 0.426 244 N N 0.340 118.747 118.700 -0.489 0.000 2.758 244 N HA 0.066 4.891 4.740 0.141 0.000 0.293 244 N C -0.067 175.114 175.510 -0.550 0.000 1.273 244 N CA -0.569 51.791 53.050 -1.150 0.000 1.022 244 N CB -0.412 37.620 38.487 -0.758 0.000 1.334 244 N HN 0.422 nan 8.380 nan 0.000 0.519 245 W N -0.538 120.604 121.300 -0.264 0.000 2.689 245 W HA 0.553 5.296 4.660 0.139 0.000 0.340 245 W C -0.423 176.228 176.519 0.220 0.000 1.060 245 W CA -1.111 56.280 57.345 0.077 0.000 1.218 245 W CB 0.725 30.223 29.460 0.064 0.000 1.410 245 W HN -0.128 nan 8.180 nan 0.000 0.528 246 R N 3.337 124.090 120.500 0.422 0.000 2.349 246 R HA 0.417 4.842 4.340 0.141 0.000 0.299 246 R C -2.183 174.277 176.300 0.267 0.000 1.027 246 R CA -1.482 54.738 56.100 0.199 0.000 0.958 246 R CB 1.219 31.635 30.300 0.193 0.000 1.047 246 R HN 0.117 nan 8.270 nan 0.000 0.468 247 P HA 0.062 nan 4.420 nan 0.000 0.272 247 P C -1.047 176.295 177.300 0.071 0.000 1.240 247 P CA -0.300 62.939 63.100 0.233 0.000 0.791 247 P CB 0.616 32.379 31.700 0.105 0.000 0.978 248 A N 2.214 125.058 122.820 0.041 0.000 2.540 248 A HA 0.114 4.519 4.320 0.141 0.000 0.239 248 A C 0.362 177.917 177.584 -0.049 0.000 1.061 248 A CA 0.265 52.276 52.037 -0.045 0.000 0.758 248 A CB -0.461 18.504 19.000 -0.058 0.000 0.991 248 A HN 0.422 nan 8.150 nan 0.000 0.502 249 Q N 1.024 120.783 119.800 -0.068 0.000 2.241 249 Q HA 0.490 4.914 4.340 0.141 0.000 0.262 249 Q C -2.492 173.474 176.000 -0.056 0.000 1.014 249 Q CA -2.042 53.731 55.803 -0.049 0.000 0.885 249 Q CB 0.400 29.122 28.738 -0.026 0.000 1.311 249 Q HN 0.498 nan 8.270 nan 0.000 0.461 250 P HA -0.002 nan 4.420 nan 0.000 0.268 250 P C 0.505 177.782 177.300 -0.039 0.000 1.205 250 P CA -0.185 62.891 63.100 -0.041 0.000 0.771 250 P CB 0.533 32.216 31.700 -0.028 0.000 0.858 251 L N 3.206 124.397 121.223 -0.054 0.000 2.156 251 L HA -0.072 4.352 4.340 0.141 0.000 0.208 251 L C 1.157 178.020 176.870 -0.012 0.000 1.095 251 L CA 1.529 56.335 54.840 -0.057 0.000 0.770 251 L CB -0.772 41.236 42.059 -0.085 0.000 0.914 251 L HN 0.431 nan 8.230 nan 0.000 0.439 252 K N -0.971 119.424 120.400 -0.009 0.000 1.867 252 K HA -0.350 4.055 4.320 0.141 0.000 0.140 252 K C 0.332 176.940 176.600 0.013 0.000 1.408 252 K CA 1.840 58.131 56.287 0.006 0.000 0.461 252 K CB -1.361 31.149 32.500 0.017 0.000 0.594 252 K HN 0.262 nan 8.250 nan 0.000 0.888 253 N N 2.251 120.967 118.700 0.027 0.000 2.843 253 N HA 0.110 4.934 4.740 0.141 0.000 0.284 253 N C -0.773 174.764 175.510 0.045 0.000 1.274 253 N CA 0.215 53.283 53.050 0.030 0.000 1.045 253 N CB 0.219 38.724 38.487 0.031 0.000 1.370 253 N HN 0.153 nan 8.380 nan 0.000 0.525 254 R N 0.001 120.528 120.500 0.046 0.000 2.750 254 R HA 0.373 4.798 4.340 0.141 0.000 0.281 254 R C -0.771 175.563 176.300 0.057 0.000 0.972 254 R CA -0.765 55.380 56.100 0.074 0.000 0.912 254 R CB 1.980 32.350 30.300 0.117 0.000 1.187 254 R HN 0.182 nan 8.270 nan 0.000 0.464 255 Q N 2.044 121.892 119.800 0.080 0.000 2.316 255 Q HA 0.421 4.846 4.340 0.141 0.000 0.264 255 Q C -0.945 175.121 176.000 0.110 0.000 0.987 255 Q CA -0.588 55.256 55.803 0.068 0.000 0.852 255 Q CB 1.526 30.299 28.738 0.059 0.000 1.287 255 Q HN 0.502 nan 8.270 nan 0.000 0.448 256 I N 3.785 124.402 120.570 0.077 0.000 2.371 256 I HA 0.212 4.467 4.170 0.141 0.000 0.290 256 I C -0.204 176.004 176.117 0.153 0.000 1.028 256 I CA -0.153 61.228 61.300 0.134 0.000 1.345 256 I CB 0.898 38.906 38.000 0.014 0.000 1.407 256 I HN 0.406 nan 8.210 nan 0.000 0.501 257 K N 5.120 125.645 120.400 0.209 0.000 2.123 257 K HA 0.779 5.184 4.320 0.141 0.000 0.259 257 K C -0.641 176.066 176.600 0.178 0.000 0.960 257 K CA -0.612 55.762 56.287 0.146 0.000 0.872 257 K CB 2.025 34.583 32.500 0.097 0.000 1.079 257 K HN 0.666 nan 8.250 nan 0.000 0.440 258 A N 0.618 123.452 122.820 0.025 0.000 2.340 258 A HA 0.340 4.745 4.320 0.141 0.000 0.331 258 A C 0.524 177.922 177.584 -0.310 0.000 1.140 258 A CA -0.672 51.235 52.037 -0.217 0.000 0.801 258 A CB 1.067 19.724 19.000 -0.572 0.000 1.234 258 A HN 0.767 nan 8.150 nan 0.000 0.469 259 S N 0.087 115.510 115.700 -0.462 0.000 2.575 259 S HA 0.362 4.917 4.470 0.141 0.000 0.215 259 S C 0.100 174.732 174.600 0.054 0.000 0.966 259 S CA 0.199 58.164 58.200 -0.391 0.000 0.911 259 S CB -0.768 61.848 63.200 -0.973 0.000 0.780 259 S HN 1.136 nan 8.310 nan 0.000 0.514 260 F N 0.562 120.485 119.950 -0.046 0.000 2.650 260 F HA 0.893 5.511 4.527 0.152 0.000 0.320 260 F C -0.749 174.926 175.800 -0.208 0.000 1.091 260 F CA -1.536 56.405 58.000 -0.098 0.000 0.962 260 F CB 1.067 39.938 39.000 -0.216 0.000 1.363 260 F HN 0.002 nan 8.300 nan 0.000 0.482 261 K N 0.000 120.229 120.400 -0.284 0.000 2.780 261 K HA 0.000 4.405 4.320 0.141 0.000 0.191 261 K CA 0.000 56.082 56.287 -0.342 0.000 0.838 261 K CB 0.000 32.123 32.500 -0.628 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543