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 2jb5_1_H DATA FIRST_RESID 3 DATA SEQUENCE QLVQSGAEVK KPGSSVKVSc KASGGTFSNY AINWVRQAPG QGLEWMGNIE DATA SEQUENCE PYFGTANYAQ KFQGRVTITA DESTSTAYME LSSLRSEDTA VYYcARYFMS DATA SEQUENCE YKHLSDYWGQ GTLVTVSSAS TKGPSVFPLA PSSKSXXXGT AALGcLVKDY DATA SEQUENCE FPEPVTVSWN SGALTSGVHT FPAVLQSSGL YSLSSVVTVP SSSLGTQTYI DATA SEQUENCE cNVNHKPSNT KVDKKVEPKS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.693 176.000 -0.511 0.000 1.003 3 Q CA 0.000 55.410 55.803 -0.655 0.000 1.022 3 Q CB 0.000 27.948 28.738 -1.316 0.000 1.108 4 L N 2.238 123.205 121.223 -0.427 0.000 2.349 4 L HA 0.626 4.966 4.340 -0.001 0.000 0.278 4 L C -0.936 175.960 176.870 0.044 0.000 0.996 4 L CA -0.747 54.026 54.840 -0.112 0.000 0.825 4 L CB 2.194 44.256 42.059 0.005 0.000 1.243 4 L HN -0.127 nan 8.230 nan 0.000 0.412 5 V N 3.392 123.301 119.914 -0.008 0.000 2.483 5 V HA 0.360 4.480 4.120 -0.001 0.000 0.297 5 V C -0.285 175.816 176.094 0.013 0.000 1.027 5 V CA -0.601 61.712 62.300 0.023 0.000 0.855 5 V CB 1.935 33.762 31.823 0.007 0.000 0.995 5 V HN 0.753 nan 8.190 nan 0.000 0.424 6 Q N 1.927 121.750 119.800 0.038 0.000 2.205 6 Q HA 0.579 4.919 4.340 -0.001 0.000 0.249 6 Q C 0.350 176.376 176.000 0.043 0.000 0.948 6 Q CA -0.648 55.185 55.803 0.050 0.000 0.895 6 Q CB 1.794 30.578 28.738 0.077 0.000 1.249 6 Q HN 0.847 nan 8.270 nan 0.000 0.458 7 S N -0.052 115.681 115.700 0.055 0.000 2.612 7 S HA 0.323 4.793 4.470 -0.001 0.000 0.253 7 S C 0.514 175.125 174.600 0.017 0.000 1.346 7 S CA -0.518 57.704 58.200 0.037 0.000 0.976 7 S CB 0.125 63.355 63.200 0.049 0.000 0.949 7 S HN 0.711 nan 8.310 nan 0.000 0.584 8 G N -0.861 107.937 108.800 -0.004 0.000 2.547 8 G HA2 0.569 4.529 3.960 -0.001 0.000 0.291 8 G HA3 0.569 4.529 3.960 -0.001 0.000 0.291 8 G C -0.040 174.835 174.900 -0.042 0.000 1.211 8 G CA -0.647 44.437 45.100 -0.026 0.000 0.950 8 G HN 1.102 nan 8.290 nan 0.000 0.504 9 A N -0.317 122.467 122.820 -0.060 0.000 2.483 9 A HA 0.554 4.873 4.320 -0.001 0.000 0.238 9 A C 0.293 177.817 177.584 -0.101 0.000 1.070 9 A CA 0.249 52.241 52.037 -0.076 0.000 0.770 9 A CB 0.205 19.152 19.000 -0.089 0.000 1.008 9 A HN 0.677 nan 8.150 nan 0.000 0.497 10 E N -0.252 119.889 120.200 -0.099 0.000 2.449 10 E HA 0.551 4.901 4.350 -0.001 0.000 0.278 10 E C -1.444 175.091 176.600 -0.108 0.000 0.992 10 E CA -0.924 55.413 56.400 -0.103 0.000 0.807 10 E CB 2.098 31.748 29.700 -0.084 0.000 1.350 10 E HN 0.455 nan 8.360 nan 0.000 0.462 11 V N 0.653 120.509 119.914 -0.095 0.000 2.881 11 V HA 0.662 4.781 4.120 -0.001 0.000 0.316 11 V C -0.430 175.648 176.094 -0.026 0.000 1.070 11 V CA -0.903 61.356 62.300 -0.070 0.000 0.976 11 V CB 1.643 33.441 31.823 -0.043 0.000 1.038 11 V HN 0.490 nan 8.190 nan 0.000 0.446 12 K N 1.475 121.876 120.400 0.002 0.000 2.561 12 K HA 0.409 4.729 4.320 -0.001 0.000 0.254 12 K C -1.108 175.507 176.600 0.024 0.000 0.942 12 K CA -0.714 55.573 56.287 -0.001 0.000 0.818 12 K CB 2.481 34.963 32.500 -0.030 0.000 1.306 12 K HN 0.688 nan 8.250 nan 0.000 0.435 13 K N 1.966 122.380 120.400 0.024 0.000 2.414 13 K HA 0.059 4.379 4.320 -0.001 0.000 0.272 13 K C -1.738 174.876 176.600 0.023 0.000 0.993 13 K CA -1.357 54.949 56.287 0.031 0.000 0.964 13 K CB 0.187 32.701 32.500 0.024 0.000 0.925 13 K HN 0.079 nan 8.250 nan 0.000 0.487 14 P HA -0.174 nan 4.420 nan 0.000 0.245 14 P C 0.318 177.628 177.300 0.016 0.000 1.203 14 P CA 1.045 64.161 63.100 0.027 0.000 0.754 14 P CB 0.036 31.754 31.700 0.029 0.000 0.896 15 G N -3.546 105.259 108.800 0.007 0.000 3.873 15 G HA2 0.039 3.999 3.960 -0.001 0.000 0.232 15 G HA3 0.039 3.999 3.960 -0.001 0.000 0.232 15 G C 0.527 175.420 174.900 -0.011 0.000 1.097 15 G CA 0.167 45.267 45.100 -0.000 0.000 0.889 15 G HN 0.245 nan 8.290 nan 0.000 0.532 16 S N -0.136 115.556 115.700 -0.013 0.000 2.562 16 S HA 0.702 5.171 4.470 -0.001 0.000 0.256 16 S C 0.524 175.099 174.600 -0.041 0.000 1.248 16 S CA 0.191 58.376 58.200 -0.025 0.000 0.988 16 S CB 0.944 64.131 63.200 -0.022 0.000 1.035 16 S HN 0.193 nan 8.310 nan 0.000 0.548 17 S N -1.061 114.605 115.700 -0.057 0.000 2.667 17 S HA 0.769 5.238 4.470 -0.001 0.000 0.292 17 S C -1.448 173.092 174.600 -0.101 0.000 1.126 17 S CA -0.572 57.579 58.200 -0.083 0.000 0.881 17 S CB 1.766 64.915 63.200 -0.085 0.000 1.132 17 S HN 0.674 nan 8.310 nan 0.000 0.492 18 V N 1.365 121.193 119.914 -0.142 0.000 2.932 18 V HA 0.586 4.705 4.120 -0.001 0.000 0.307 18 V C -1.761 174.217 176.094 -0.193 0.000 1.147 18 V CA -0.563 61.640 62.300 -0.162 0.000 0.951 18 V CB 2.037 33.740 31.823 -0.200 0.000 1.031 18 V HN 0.790 nan 8.190 nan 0.000 0.426 19 K N 4.377 124.686 120.400 -0.152 0.000 2.358 19 K HA 0.693 5.013 4.320 -0.001 0.000 0.260 19 K C -1.383 175.162 176.600 -0.091 0.000 0.956 19 K CA -0.506 55.701 56.287 -0.134 0.000 0.834 19 K CB 2.012 34.458 32.500 -0.091 0.000 1.102 19 K HN 0.549 nan 8.250 nan 0.000 0.431 20 V N 2.737 122.565 119.914 -0.143 0.000 2.472 20 V HA 0.281 4.401 4.120 -0.001 0.000 0.290 20 V C -0.021 176.135 176.094 0.103 0.000 1.037 20 V CA -0.656 61.617 62.300 -0.046 0.000 0.908 20 V CB 1.614 33.379 31.823 -0.098 0.000 0.985 20 V HN 0.877 nan 8.190 nan 0.000 0.454 21 S N 3.160 118.961 115.700 0.169 0.000 2.509 21 S HA 0.609 5.078 4.470 -0.001 0.000 0.297 21 S C -0.633 174.025 174.600 0.098 0.000 1.118 21 S CA -0.713 57.536 58.200 0.083 0.000 1.074 21 S CB 1.541 64.788 63.200 0.079 0.000 1.038 21 S HN 0.852 nan 8.310 nan 0.000 0.498 22 c N 3.408 122.007 118.600 -0.002 0.000 2.346 22 c HA 0.672 5.242 4.570 -0.001 0.000 0.326 22 c C -0.432 173.574 174.090 -0.141 0.000 1.224 22 c CA -0.571 55.725 56.329 -0.054 0.000 1.408 22 c CB 0.018 42.425 42.510 -0.171 0.000 2.089 22 c HN 1.096 nan 8.230 nan 0.000 0.456 23 K N 4.825 125.159 120.400 -0.109 0.000 2.281 23 K HA 0.661 4.980 4.320 -0.001 0.000 0.272 23 K C -0.072 176.457 176.600 -0.118 0.000 1.048 23 K CA -0.167 56.054 56.287 -0.110 0.000 0.898 23 K CB 1.031 33.487 32.500 -0.074 0.000 1.128 23 K HN 0.839 nan 8.250 nan 0.000 0.460 24 A N 3.328 126.073 122.820 -0.126 0.000 2.376 24 A HA 0.170 4.490 4.320 -0.001 0.000 0.298 24 A C 0.439 177.945 177.584 -0.130 0.000 1.271 24 A CA -0.261 51.687 52.037 -0.148 0.000 0.926 24 A CB -0.073 18.852 19.000 -0.125 0.000 1.141 24 A HN 0.824 nan 8.150 nan 0.000 0.539 25 S N 1.805 117.414 115.700 -0.152 0.000 2.650 25 S HA 0.375 4.845 4.470 -0.001 0.000 0.240 25 S C 0.954 175.464 174.600 -0.149 0.000 1.007 25 S CA 0.113 58.240 58.200 -0.122 0.000 0.984 25 S CB 0.055 63.198 63.200 -0.094 0.000 0.910 25 S HN 0.956 nan 8.310 nan 0.000 0.509 26 G N 0.874 109.548 108.800 -0.211 0.000 2.485 26 G HA2 0.556 4.516 3.960 -0.001 0.000 0.260 26 G HA3 0.556 4.516 3.960 -0.001 0.000 0.260 26 G C 0.055 174.842 174.900 -0.189 0.000 1.459 26 G CA -0.307 44.648 45.100 -0.241 0.000 1.060 26 G HN 0.658 nan 8.290 nan 0.000 0.546 27 G N -1.473 107.193 108.800 -0.223 0.000 2.666 27 G HA2 0.582 4.542 3.960 -0.001 0.000 0.303 27 G HA3 0.582 4.542 3.960 -0.001 0.000 0.303 27 G C -0.953 173.793 174.900 -0.256 0.000 1.412 27 G CA -0.146 44.839 45.100 -0.192 0.000 0.979 27 G HN 0.695 nan 8.290 nan 0.000 0.507 28 T N 0.873 115.320 114.554 -0.178 0.000 2.830 28 T HA 0.328 4.677 4.350 -0.001 0.000 0.322 28 T C -0.163 174.605 174.700 0.114 0.000 1.501 28 T CA -0.583 61.412 62.100 -0.175 0.000 1.036 28 T CB 1.373 70.145 68.868 -0.159 0.000 1.379 28 T HN 0.393 nan 8.240 nan 0.000 0.493 29 F N 0.378 120.271 119.950 -0.095 0.000 2.682 29 F HA 0.272 4.799 4.527 -0.001 0.000 0.308 29 F C 0.962 176.683 175.800 -0.133 0.000 1.093 29 F CA -0.583 57.361 58.000 -0.093 0.000 1.244 29 F CB 0.921 39.878 39.000 -0.072 0.000 1.052 29 F HN 0.316 nan 8.300 nan 0.000 0.573 30 S N 0.828 116.542 115.700 0.023 0.000 2.451 30 S HA 0.200 4.670 4.470 -0.001 0.000 0.301 30 S C -0.288 174.179 174.600 -0.222 0.000 1.116 30 S CA -0.464 57.624 58.200 -0.187 0.000 1.093 30 S CB 1.324 64.484 63.200 -0.066 0.000 1.017 30 S HN 0.144 nan 8.310 nan 0.000 0.482 31 N N 2.429 120.900 118.700 -0.381 0.000 2.818 31 N HA 0.291 5.030 4.740 -0.001 0.000 0.301 31 N C -1.433 173.966 175.510 -0.186 0.000 1.821 31 N CA -0.233 52.683 53.050 -0.224 0.000 0.930 31 N CB 0.017 38.368 38.487 -0.227 0.000 1.263 31 N HN 0.533 nan 8.380 nan 0.000 0.487 32 Y N 0.232 120.574 120.300 0.069 0.000 2.334 32 Y HA 0.580 5.130 4.550 -0.001 0.000 0.325 32 Y C 1.260 177.217 175.900 0.095 0.000 1.308 32 Y CA -1.273 56.888 58.100 0.102 0.000 1.389 32 Y CB 0.766 39.328 38.460 0.170 0.000 1.328 32 Y HN 0.193 nan 8.280 nan 0.000 0.532 33 A N 1.089 124.094 122.820 0.308 0.000 2.448 33 A HA 0.288 4.608 4.320 -0.001 0.000 0.239 33 A C -0.779 176.867 177.584 0.103 0.000 1.080 33 A CA -0.144 52.009 52.037 0.193 0.000 0.779 33 A CB -0.157 18.962 19.000 0.197 0.000 1.026 33 A HN 0.501 nan 8.150 nan 0.000 0.499 34 I N 2.363 122.956 120.570 0.039 0.000 2.304 34 I HA 0.168 4.338 4.170 -0.001 0.000 0.291 34 I C 0.179 176.194 176.117 -0.171 0.000 1.018 34 I CA -0.171 61.058 61.300 -0.118 0.000 1.260 34 I CB 0.554 38.479 38.000 -0.125 0.000 1.390 34 I HN 0.544 nan 8.210 nan 0.000 0.475 35 N N 5.256 123.782 118.700 -0.289 0.000 2.487 35 N HA 0.342 5.082 4.740 -0.001 0.000 0.292 35 N C -1.367 173.824 175.510 -0.531 0.000 1.108 35 N CA -0.392 52.526 53.050 -0.221 0.000 0.956 35 N CB 1.410 39.856 38.487 -0.068 0.000 1.176 35 N HN 0.388 nan 8.380 nan 0.000 0.484 36 W N 0.977 122.126 121.300 -0.251 0.000 2.538 36 W HA 0.481 5.141 4.660 -0.001 0.000 0.322 36 W C -0.740 175.631 176.519 -0.245 0.000 1.028 36 W CA -0.585 56.627 57.345 -0.222 0.000 1.228 36 W CB 1.265 30.598 29.460 -0.212 0.000 1.356 36 W HN -0.017 nan 8.180 nan 0.000 0.452 37 V N 4.226 124.212 119.914 0.120 0.000 2.638 37 V HA 0.604 4.724 4.120 -0.001 0.000 0.306 37 V C -0.203 176.048 176.094 0.262 0.000 1.052 37 V CA -1.325 61.091 62.300 0.193 0.000 0.885 37 V CB 1.687 33.697 31.823 0.312 0.000 0.999 37 V HN 0.583 nan 8.190 nan 0.000 0.424 38 R N 2.968 123.524 120.500 0.094 0.000 2.832 38 R HA 0.860 5.200 4.340 -0.001 0.000 0.271 38 R C -0.843 175.470 176.300 0.022 0.000 0.996 38 R CA -0.876 55.149 56.100 -0.125 0.000 0.977 38 R CB 2.073 31.978 30.300 -0.660 0.000 1.168 38 R HN 0.663 nan 8.270 nan 0.000 0.482 39 Q N 1.710 121.499 119.800 -0.019 0.000 2.374 39 Q HA 0.441 4.781 4.340 -0.001 0.000 0.250 39 Q C -1.591 174.414 176.000 0.008 0.000 0.918 39 Q CA -0.555 55.283 55.803 0.059 0.000 0.778 39 Q CB 2.082 30.919 28.738 0.166 0.000 1.328 39 Q HN 0.880 nan 8.270 nan 0.000 0.445 40 A N 4.815 127.643 122.820 0.014 0.000 2.425 40 A HA 0.502 4.822 4.320 -0.001 0.000 0.249 40 A C -2.268 175.340 177.584 0.039 0.000 1.084 40 A CA -1.192 50.859 52.037 0.024 0.000 0.781 40 A CB -0.134 18.892 19.000 0.044 0.000 1.019 40 A HN 0.623 nan 8.150 nan 0.000 0.490 41 P HA 0.048 nan 4.420 nan 0.000 0.255 41 P C 1.127 178.453 177.300 0.044 0.000 1.151 41 P CA 2.366 65.493 63.100 0.045 0.000 0.767 41 P CB 0.082 31.814 31.700 0.054 0.000 0.736 42 G N 1.796 110.619 108.800 0.038 0.000 2.267 42 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.257 42 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.257 42 G C 0.400 175.318 174.900 0.031 0.000 0.998 42 G CA -0.130 44.989 45.100 0.033 0.000 0.620 42 G HN 0.518 nan 8.290 nan 0.000 0.529 43 Q N 0.625 120.448 119.800 0.037 0.000 2.177 43 Q HA 0.599 4.938 4.340 -0.001 0.000 0.183 43 Q C 0.979 177.001 176.000 0.038 0.000 1.040 43 Q CA 0.205 56.032 55.803 0.040 0.000 1.089 43 Q CB -0.025 28.742 28.738 0.049 0.000 1.130 43 Q HN 0.598 nan 8.270 nan 0.000 0.575 44 G N -0.569 108.258 108.800 0.045 0.000 2.642 44 G HA2 0.565 4.524 3.960 -0.001 0.000 0.291 44 G HA3 0.565 4.524 3.960 -0.001 0.000 0.291 44 G C -0.453 174.488 174.900 0.069 0.000 1.345 44 G CA -0.887 44.238 45.100 0.042 0.000 1.043 44 G HN 0.320 nan 8.290 nan 0.000 0.528 45 L N -0.206 121.060 121.223 0.071 0.000 2.439 45 L HA 0.395 4.735 4.340 -0.001 0.000 0.269 45 L C 0.259 177.234 176.870 0.175 0.000 1.179 45 L CA 0.149 55.063 54.840 0.124 0.000 0.828 45 L CB 0.831 42.958 42.059 0.114 0.000 1.106 45 L HN 0.526 nan 8.230 nan 0.000 0.467 46 E N 1.401 121.737 120.200 0.227 0.000 2.274 46 E HA 0.163 4.512 4.350 -0.001 0.000 0.269 46 E C -1.717 175.093 176.600 0.349 0.000 0.891 46 E CA -0.713 55.860 56.400 0.288 0.000 0.784 46 E CB 1.452 31.323 29.700 0.284 0.000 1.225 46 E HN 0.451 nan 8.360 nan 0.000 0.412 47 W N 6.339 127.769 121.300 0.217 0.000 2.266 47 W HA 0.208 4.868 4.660 0.000 0.000 0.317 47 W C 0.242 176.914 176.519 0.255 0.000 1.310 47 W CA 0.048 57.511 57.345 0.197 0.000 1.207 47 W CB 0.766 30.327 29.460 0.168 0.000 1.199 47 W HN 0.714 nan 8.180 nan 0.000 0.544 48 M N 4.096 123.392 119.600 -0.506 0.000 2.691 48 M HA 0.355 4.834 4.480 -0.001 0.000 0.261 48 M C 0.970 176.754 176.300 -0.861 0.000 1.227 48 M CA 1.093 56.024 55.300 -0.615 0.000 1.197 48 M CB 0.228 32.399 32.600 -0.714 0.000 1.294 48 M HN 0.564 nan 8.290 nan 0.000 0.508 49 G N 0.715 108.596 108.800 -1.531 0.000 2.337 49 G HA2 0.236 4.196 3.960 -0.001 0.000 0.298 49 G HA3 0.236 4.196 3.960 -0.001 0.000 0.298 49 G C -2.168 172.401 174.900 -0.552 0.000 1.335 49 G CA -0.695 43.593 45.100 -1.353 0.000 0.875 49 G HN 0.381 nan 8.290 nan 0.000 0.579 50 N N -1.305 117.329 118.700 -0.110 0.000 3.204 50 N HA 0.805 5.545 4.740 -0.001 0.000 0.285 50 N C -1.324 174.225 175.510 0.064 0.000 1.536 50 N CA -0.781 52.339 53.050 0.116 0.000 0.832 50 N CB 1.898 40.543 38.487 0.263 0.000 1.645 50 N HN 1.242 nan 8.380 nan 0.000 0.586 51 I N -0.588 120.055 120.570 0.121 0.000 2.586 51 I HA 0.296 4.465 4.170 -0.001 0.000 0.288 51 I C -1.418 174.792 176.117 0.154 0.000 1.147 51 I CA -0.507 60.858 61.300 0.109 0.000 1.047 51 I CB 1.599 39.675 38.000 0.126 0.000 1.244 51 I HN 0.541 nan 8.210 nan 0.000 0.429 52 E N 9.099 129.410 120.200 0.185 0.000 2.129 52 E HA 0.217 4.566 4.350 -0.001 0.000 0.283 52 E C -1.892 174.886 176.600 0.296 0.000 1.080 52 E CA -1.325 55.239 56.400 0.273 0.000 0.867 52 E CB 0.904 30.829 29.700 0.375 0.000 1.056 52 E HN 0.415 nan 8.360 nan 0.000 0.404 53 P HA -0.252 nan 4.420 nan 0.000 0.216 53 P C 0.539 177.972 177.300 0.221 0.000 1.157 53 P CA 1.263 64.483 63.100 0.199 0.000 0.880 53 P CB 0.049 31.848 31.700 0.165 0.000 0.791 54 Y N -0.778 119.518 120.300 -0.007 0.000 2.059 54 Y HA -0.225 4.325 4.550 -0.000 0.000 0.244 54 Y C 2.305 178.105 175.900 -0.166 0.000 1.072 54 Y CA 1.530 59.498 58.100 -0.219 0.000 1.055 54 Y CB -1.727 36.365 38.460 -0.613 0.000 0.971 54 Y HN -0.119 nan 8.280 nan 0.000 0.487 55 F N -0.712 119.376 119.950 0.231 0.000 2.236 55 F HA -0.047 4.479 4.527 -0.000 0.000 0.302 55 F C 2.348 178.199 175.800 0.084 0.000 1.073 55 F CA 1.273 59.347 58.000 0.123 0.000 1.336 55 F CB -1.252 37.817 39.000 0.116 0.000 1.040 55 F HN 0.338 nan 8.300 nan 0.000 0.507 56 G N -0.818 108.157 108.800 0.292 0.000 2.205 56 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.261 56 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.261 56 G C 0.635 175.637 174.900 0.171 0.000 0.980 56 G CA 0.420 45.632 45.100 0.186 0.000 0.632 56 G HN 0.584 nan 8.290 nan 0.000 0.533 57 T N 1.011 115.688 114.554 0.205 0.000 2.829 57 T HA 0.550 4.899 4.350 -0.001 0.000 0.293 57 T C 0.630 175.360 174.700 0.049 0.000 0.970 57 T CA 1.100 63.264 62.100 0.107 0.000 1.168 57 T CB 0.303 69.203 68.868 0.053 0.000 0.911 57 T HN 1.605 nan 8.240 nan 0.000 0.535 58 A N 5.719 128.525 122.820 -0.024 0.000 2.312 58 A HA 0.685 5.004 4.320 -0.001 0.000 0.328 58 A C 0.049 177.428 177.584 -0.342 0.000 1.158 58 A CA -0.913 51.011 52.037 -0.190 0.000 0.821 58 A CB 0.809 19.649 19.000 -0.266 0.000 1.170 58 A HN 0.887 nan 8.150 nan 0.000 0.490 59 N N 0.321 118.789 118.700 -0.386 0.000 2.314 59 N HA 0.554 5.293 4.740 -0.001 0.000 0.304 59 N C -1.860 173.392 175.510 -0.430 0.000 1.073 59 N CA 0.090 53.008 53.050 -0.220 0.000 0.822 59 N CB 1.675 40.256 38.487 0.156 0.000 1.280 59 N HN 0.625 nan 8.380 nan 0.000 0.489 60 Y N -0.107 120.282 120.300 0.149 0.000 2.406 60 Y HA 0.476 5.025 4.550 -0.001 0.000 0.340 60 Y C 0.225 176.260 175.900 0.225 0.000 0.975 60 Y CA -1.189 56.962 58.100 0.085 0.000 1.056 60 Y CB 1.602 40.110 38.460 0.080 0.000 1.210 60 Y HN 0.498 nan 8.280 nan 0.000 0.448 61 A N 2.531 125.606 122.820 0.425 0.000 2.477 61 A HA 0.044 4.364 4.320 -0.001 0.000 0.246 61 A C 1.348 179.135 177.584 0.340 0.000 1.078 61 A CA -0.210 52.138 52.037 0.517 0.000 0.770 61 A CB 0.654 20.035 19.000 0.634 0.000 1.011 61 A HN 1.046 nan 8.150 nan 0.000 0.494 62 Q N 1.656 121.592 119.800 0.226 0.000 2.133 62 Q HA -0.262 4.077 4.340 -0.001 0.000 0.208 62 Q C 1.887 177.897 176.000 0.017 0.000 0.991 62 Q CA 2.310 58.185 55.803 0.120 0.000 0.867 62 Q CB -0.140 28.647 28.738 0.082 0.000 0.911 62 Q HN 0.858 nan 8.270 nan 0.000 0.417 63 K N -0.669 119.673 120.400 -0.096 0.000 2.228 63 K HA -0.188 4.132 4.320 -0.001 0.000 0.205 63 K C 1.098 177.416 176.600 -0.471 0.000 1.045 63 K CA 1.631 57.707 56.287 -0.352 0.000 0.931 63 K CB -0.068 32.069 32.500 -0.606 0.000 0.727 63 K HN 0.219 nan 8.250 nan 0.000 0.458 64 F N 0.798 120.775 119.950 0.045 0.000 2.717 64 F HA 0.205 4.731 4.527 -0.001 0.000 0.295 64 F C 0.533 176.289 175.800 -0.072 0.000 1.117 64 F CA -0.345 57.652 58.000 -0.005 0.000 1.361 64 F CB -0.018 38.982 39.000 0.001 0.000 1.112 64 F HN -0.137 nan 8.300 nan 0.000 0.594 65 Q N 0.680 120.536 119.800 0.093 0.000 2.269 65 Q HA 0.279 4.618 4.340 -0.001 0.000 0.300 65 Q C 1.234 177.203 176.000 -0.051 0.000 1.070 65 Q CA 1.275 57.068 55.803 -0.017 0.000 0.957 65 Q CB 0.254 29.026 28.738 0.056 0.000 1.131 65 Q HN 0.605 nan 8.270 nan 0.000 0.377 66 G N 2.962 111.693 108.800 -0.115 0.000 2.376 66 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.208 66 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.208 66 G C 0.451 175.298 174.900 -0.089 0.000 1.032 66 G CA 0.122 45.174 45.100 -0.080 0.000 0.641 66 G HN 0.666 nan 8.290 nan 0.000 0.503 67 R N -0.398 120.051 120.500 -0.086 0.000 2.616 67 R HA 0.680 5.020 4.340 -0.001 0.000 0.427 67 R C -0.400 175.835 176.300 -0.108 0.000 1.030 67 R CA 0.250 56.304 56.100 -0.076 0.000 1.133 67 R CB 0.807 31.091 30.300 -0.027 0.000 1.444 67 R HN 0.856 nan 8.270 nan 0.000 0.578 68 V N 1.087 120.880 119.914 -0.202 0.000 2.841 68 V HA 0.662 4.782 4.120 -0.001 0.000 0.310 68 V C -1.422 174.403 176.094 -0.448 0.000 1.090 68 V CA -0.200 61.941 62.300 -0.264 0.000 0.930 68 V CB 2.433 34.139 31.823 -0.196 0.000 1.014 68 V HN 0.450 nan 8.190 nan 0.000 0.425 69 T N 4.491 118.892 114.554 -0.255 0.000 3.031 69 T HA 0.602 4.951 4.350 -0.001 0.000 0.305 69 T C -0.883 173.857 174.700 0.066 0.000 0.985 69 T CA -0.357 61.687 62.100 -0.094 0.000 1.008 69 T CB 0.834 69.656 68.868 -0.076 0.000 1.005 69 T HN 0.540 nan 8.240 nan 0.000 0.444 70 I N 4.417 125.177 120.570 0.316 0.000 2.312 70 I HA 0.450 4.620 4.170 -0.001 0.000 0.290 70 I C 0.608 176.814 176.117 0.149 0.000 1.008 70 I CA -0.503 60.867 61.300 0.116 0.000 1.226 70 I CB 1.390 39.437 38.000 0.079 0.000 1.371 70 I HN 0.889 nan 8.210 nan 0.000 0.468 71 T N 2.779 117.427 114.554 0.157 0.000 2.908 71 T HA 0.850 5.200 4.350 -0.001 0.000 0.290 71 T C -0.563 174.298 174.700 0.267 0.000 1.034 71 T CA -0.889 61.321 62.100 0.184 0.000 1.010 71 T CB 2.223 71.172 68.868 0.136 0.000 1.068 71 T HN 0.587 nan 8.240 nan 0.000 0.481 72 A N 1.443 124.392 122.820 0.215 0.000 2.343 72 A HA 0.663 4.983 4.320 -0.001 0.000 0.316 72 A C -0.875 176.823 177.584 0.190 0.000 1.104 72 A CA -0.783 51.374 52.037 0.199 0.000 0.768 72 A CB 1.274 20.359 19.000 0.142 0.000 1.213 72 A HN 0.908 nan 8.150 nan 0.000 0.456 73 D N 1.773 122.307 120.400 0.224 0.000 2.467 73 D HA 0.257 4.896 4.640 -0.001 0.000 0.220 73 D C 0.884 177.247 176.300 0.104 0.000 1.103 73 D CA -0.077 54.031 54.000 0.180 0.000 0.886 73 D CB 0.826 41.786 40.800 0.267 0.000 1.025 73 D HN 0.629 nan 8.370 nan 0.000 0.514 74 E N 1.342 121.584 120.200 0.070 0.000 2.209 74 E HA -0.179 4.171 4.350 -0.001 0.000 0.196 74 E C 1.273 177.891 176.600 0.028 0.000 0.993 74 E CA 1.001 57.425 56.400 0.041 0.000 0.819 74 E CB 0.284 29.996 29.700 0.020 0.000 0.745 74 E HN 0.439 nan 8.360 nan 0.000 0.477 75 S N -0.752 114.968 115.700 0.033 0.000 2.419 75 S HA -0.139 4.331 4.470 -0.001 0.000 0.235 75 S C 1.812 176.428 174.600 0.027 0.000 1.019 75 S CA 1.507 59.722 58.200 0.024 0.000 0.982 75 S CB 0.002 63.219 63.200 0.027 0.000 0.789 75 S HN 0.266 nan 8.310 nan 0.000 0.490 76 T N 0.740 115.318 114.554 0.040 0.000 3.111 76 T HA 0.178 4.528 4.350 -0.001 0.000 0.284 76 T C 0.414 175.120 174.700 0.010 0.000 0.983 76 T CA 0.564 62.683 62.100 0.031 0.000 0.900 76 T CB -0.634 68.269 68.868 0.059 0.000 1.132 76 T HN 0.494 nan 8.240 nan 0.000 0.531 77 S N 0.444 116.149 115.700 0.008 0.000 3.477 77 S HA -0.149 4.320 4.470 -0.001 0.000 0.371 77 S C -0.066 174.506 174.600 -0.048 0.000 0.965 77 S CA 0.898 59.090 58.200 -0.013 0.000 1.239 77 S CB -2.759 60.426 63.200 -0.024 0.000 0.918 77 S HN 0.542 nan 8.310 nan 0.000 0.498 78 T N 1.462 115.979 114.554 -0.061 0.000 2.949 78 T HA 0.729 5.079 4.350 -0.001 0.000 0.300 78 T C 0.160 174.668 174.700 -0.320 0.000 0.988 78 T CA 0.100 62.081 62.100 -0.198 0.000 0.993 78 T CB 1.614 70.344 68.868 -0.231 0.000 0.984 78 T HN 1.049 nan 8.240 nan 0.000 0.442 79 A N 3.247 125.911 122.820 -0.260 0.000 2.279 79 A HA 0.871 5.191 4.320 -0.001 0.000 0.303 79 A C -1.349 176.087 177.584 -0.246 0.000 1.108 79 A CA -0.438 51.546 52.037 -0.087 0.000 0.830 79 A CB 0.502 19.587 19.000 0.142 0.000 1.106 79 A HN 0.801 nan 8.150 nan 0.000 0.493 80 Y N 0.033 120.465 120.300 0.221 0.000 2.524 80 Y HA 0.624 5.174 4.550 -0.001 0.000 0.347 80 Y C -0.057 175.678 175.900 -0.274 0.000 1.005 80 Y CA -0.869 57.250 58.100 0.032 0.000 1.025 80 Y CB 2.169 40.612 38.460 -0.029 0.000 1.275 80 Y HN 0.569 nan 8.280 nan 0.000 0.460 81 M N 3.143 122.422 119.600 -0.536 0.000 2.197 81 M HA 0.352 4.832 4.480 -0.001 0.000 0.301 81 M C -1.651 174.342 176.300 -0.512 0.000 0.987 81 M CA -0.438 54.335 55.300 -0.878 0.000 0.921 81 M CB 1.724 33.106 32.600 -2.031 0.000 1.569 81 M HN 0.952 nan 8.290 nan 0.000 0.431 82 E N 4.721 124.715 120.200 -0.343 0.000 2.165 82 E HA 0.509 4.859 4.350 -0.001 0.000 0.266 82 E C -2.031 174.417 176.600 -0.254 0.000 0.889 82 E CA -0.699 55.544 56.400 -0.262 0.000 0.756 82 E CB 1.773 31.367 29.700 -0.177 0.000 1.131 82 E HN 0.653 nan 8.360 nan 0.000 0.411 83 L N 3.554 124.622 121.223 -0.259 0.000 2.313 83 L HA 0.542 4.882 4.340 -0.001 0.000 0.283 83 L C -1.056 175.733 176.870 -0.135 0.000 1.013 83 L CA 0.011 54.735 54.840 -0.192 0.000 0.816 83 L CB 1.690 43.616 42.059 -0.222 0.000 1.236 83 L HN 0.505 nan 8.230 nan 0.000 0.419 84 S N 1.463 117.109 115.700 -0.090 0.000 2.798 84 S HA 0.602 5.072 4.470 -0.001 0.000 0.312 84 S C 0.230 174.809 174.600 -0.034 0.000 1.122 84 S CA -0.212 57.948 58.200 -0.067 0.000 0.949 84 S CB 1.645 64.803 63.200 -0.071 0.000 1.235 84 S HN 0.700 nan 8.310 nan 0.000 0.552 85 S N 0.118 115.801 115.700 -0.029 0.000 3.533 85 S HA -0.151 4.318 4.470 -0.001 0.000 0.347 85 S C 0.165 174.765 174.600 0.001 0.000 1.101 85 S CA 0.081 58.273 58.200 -0.013 0.000 1.009 85 S CB -1.854 61.340 63.200 -0.010 0.000 0.916 85 S HN 0.573 nan 8.310 nan 0.000 0.496 86 L N 1.646 122.866 121.223 -0.004 0.000 2.776 86 L HA -0.122 4.218 4.340 -0.001 0.000 0.283 86 L C 1.189 178.076 176.870 0.028 0.000 1.194 86 L CA 0.894 55.740 54.840 0.011 0.000 0.947 86 L CB -0.029 42.027 42.059 -0.005 0.000 1.255 86 L HN 0.467 nan 8.230 nan 0.000 0.481 87 R N 1.537 122.065 120.500 0.047 0.000 2.787 87 R HA 0.354 4.693 4.340 -0.001 0.000 0.271 87 R C 0.942 177.280 176.300 0.064 0.000 0.993 87 R CA -0.497 55.632 56.100 0.048 0.000 0.993 87 R CB 1.321 31.648 30.300 0.045 0.000 1.155 87 R HN 0.388 nan 8.270 nan 0.000 0.486 88 S N 0.424 116.159 115.700 0.059 0.000 2.392 88 S HA -0.198 4.271 4.470 -0.001 0.000 0.232 88 S C 1.257 175.905 174.600 0.081 0.000 1.041 88 S CA 1.955 60.196 58.200 0.068 0.000 1.026 88 S CB -0.298 62.937 63.200 0.058 0.000 0.845 88 S HN 0.771 nan 8.310 nan 0.000 0.465 89 E N 0.480 120.727 120.200 0.078 0.000 2.516 89 E HA -0.055 4.295 4.350 -0.001 0.000 0.199 89 E C 0.627 177.300 176.600 0.122 0.000 1.069 89 E CA 0.539 56.991 56.400 0.088 0.000 0.876 89 E CB -0.479 29.265 29.700 0.074 0.000 0.843 89 E HN 0.596 nan 8.360 nan 0.000 0.530 90 D N 1.567 122.052 120.400 0.141 0.000 2.349 90 D HA -0.008 4.632 4.640 -0.001 0.000 0.224 90 D C -0.055 176.385 176.300 0.233 0.000 1.029 90 D CA 0.378 54.505 54.000 0.212 0.000 0.879 90 D CB 0.038 40.953 40.800 0.192 0.000 0.906 90 D HN 0.014 nan 8.370 nan 0.000 0.528 91 T N 1.499 116.149 114.554 0.159 0.000 2.817 91 T HA 0.426 4.775 4.350 -0.001 0.000 0.295 91 T C 0.253 175.030 174.700 0.128 0.000 0.958 91 T CA 0.058 62.246 62.100 0.147 0.000 1.157 91 T CB 0.784 69.720 68.868 0.112 0.000 0.898 91 T HN 0.164 nan 8.240 nan 0.000 0.536 92 A N 3.234 126.142 122.820 0.148 0.000 2.456 92 A HA 0.583 4.903 4.320 -0.001 0.000 0.294 92 A C -1.228 176.343 177.584 -0.022 0.000 1.057 92 A CA -0.785 51.252 52.037 -0.001 0.000 0.623 92 A CB 0.692 19.590 19.000 -0.170 0.000 1.338 92 A HN 0.537 nan 8.150 nan 0.000 0.464 93 V N 1.162 120.993 119.914 -0.140 0.000 2.432 93 V HA 0.446 4.566 4.120 -0.001 0.000 0.275 93 V C -1.120 174.764 176.094 -0.351 0.000 1.043 93 V CA 0.035 62.230 62.300 -0.175 0.000 0.925 93 V CB 0.558 32.248 31.823 -0.221 0.000 0.985 93 V HN 0.631 nan 8.190 nan 0.000 0.466 94 Y N 4.657 124.862 120.300 -0.158 0.000 2.330 94 Y HA 0.610 5.159 4.550 -0.001 0.000 0.336 94 Y C -0.209 175.650 175.900 -0.070 0.000 1.036 94 Y CA -0.509 57.586 58.100 -0.009 0.000 1.125 94 Y CB 1.142 39.645 38.460 0.072 0.000 1.194 94 Y HN 0.522 nan 8.280 nan 0.000 0.469 95 Y N 1.203 121.667 120.300 0.273 0.000 2.587 95 Y HA 0.657 5.207 4.550 -0.000 0.000 0.337 95 Y C -0.086 175.701 175.900 -0.189 0.000 1.065 95 Y CA -1.309 56.867 58.100 0.128 0.000 1.126 95 Y CB 1.637 40.251 38.460 0.256 0.000 1.279 95 Y HN 0.680 nan 8.280 nan 0.000 0.489 96 c N 0.330 118.753 118.600 -0.295 0.000 2.626 96 c HA 1.028 5.598 4.570 -0.001 0.000 0.310 96 c C -0.454 173.243 174.090 -0.655 0.000 1.191 96 c CA -0.891 54.915 56.329 -0.873 0.000 1.517 96 c CB 0.467 42.209 42.510 -1.280 0.000 2.102 96 c HN 1.039 nan 8.230 nan 0.000 0.479 97 A N 2.734 125.087 122.820 -0.777 0.000 2.566 97 A HA 0.989 5.308 4.320 -0.001 0.000 0.292 97 A C -0.923 176.357 177.584 -0.507 0.000 1.112 97 A CA -0.655 50.902 52.037 -0.799 0.000 0.707 97 A CB 1.753 19.797 19.000 -1.594 0.000 1.302 97 A HN 1.105 nan 8.150 nan 0.000 0.409 98 R N 0.588 120.888 120.500 -0.333 0.000 2.536 98 R HA 0.461 4.801 4.340 -0.001 0.000 0.269 98 R C -1.781 174.543 176.300 0.040 0.000 1.113 98 R CA -0.466 55.560 56.100 -0.123 0.000 0.948 98 R CB 1.189 31.486 30.300 -0.003 0.000 1.237 98 R HN 0.783 nan 8.270 nan 0.000 0.441 99 Y N 3.267 123.636 120.300 0.116 0.000 2.281 99 Y HA 0.423 4.973 4.550 -0.000 0.000 0.337 99 Y C 0.305 176.465 175.900 0.432 0.000 1.304 99 Y CA 0.456 58.586 58.100 0.050 0.000 1.465 99 Y CB 0.731 39.004 38.460 -0.312 0.000 1.350 99 Y HN 0.511 nan 8.280 nan 0.000 0.575 100 F N -1.777 118.405 119.950 0.386 0.000 2.793 100 F HA 0.423 4.950 4.527 -0.000 0.000 0.316 100 F C -2.073 173.888 175.800 0.269 0.000 1.147 100 F CA -1.785 56.451 58.000 0.394 0.000 0.930 100 F CB 0.638 39.770 39.000 0.220 0.000 1.277 100 F HN 0.023 nan 8.300 nan 0.000 0.443 101 M N 2.525 122.399 119.600 0.456 0.000 2.120 101 M HA 0.348 4.828 4.480 -0.001 0.000 0.354 101 M C 0.539 176.994 176.300 0.260 0.000 1.287 101 M CA -0.017 55.435 55.300 0.253 0.000 1.103 101 M CB 0.671 33.386 32.600 0.192 0.000 1.623 101 M HN 0.959 nan 8.290 nan 0.000 0.471 102 S N 2.812 118.620 115.700 0.179 0.000 2.433 102 S HA 0.210 4.680 4.470 -0.001 0.000 0.216 102 S C -0.375 174.064 174.600 -0.268 0.000 1.031 102 S CA 0.505 58.750 58.200 0.075 0.000 0.931 102 S CB 0.369 63.754 63.200 0.307 0.000 0.875 102 S HN 0.628 nan 8.310 nan 0.000 0.553 103 Y N 1.595 121.970 120.300 0.126 0.000 2.535 103 Y HA 0.466 5.015 4.550 -0.001 0.000 0.351 103 Y C 0.253 176.137 175.900 -0.027 0.000 1.050 103 Y CA -0.906 57.239 58.100 0.074 0.000 1.168 103 Y CB 0.301 38.824 38.460 0.105 0.000 1.116 103 Y HN 0.185 nan 8.280 nan 0.000 0.654 104 K N -0.654 119.769 120.400 0.038 0.000 3.274 104 K HA -0.228 4.091 4.320 -0.001 0.000 0.305 104 K C -0.577 175.897 176.600 -0.210 0.000 1.225 104 K CA 1.254 57.483 56.287 -0.096 0.000 0.904 104 K CB -1.092 31.309 32.500 -0.165 0.000 1.227 104 K HN 0.556 nan 8.250 nan 0.000 0.453 105 H N -0.480 118.647 119.070 0.095 0.000 2.637 105 H HA 0.293 4.848 4.556 -0.001 0.000 0.363 105 H C -0.384 174.957 175.328 0.023 0.000 1.131 105 H CA -1.044 55.037 56.048 0.055 0.000 1.183 105 H CB 1.557 31.361 29.762 0.069 0.000 1.637 105 H HN -0.019 nan 8.280 nan 0.000 0.531 106 L N 1.946 123.236 121.223 0.113 0.000 2.472 106 L HA 0.384 4.723 4.340 -0.001 0.000 0.260 106 L C -0.089 176.735 176.870 -0.076 0.000 1.209 106 L CA 0.285 55.116 54.840 -0.015 0.000 0.817 106 L CB 0.657 42.669 42.059 -0.079 0.000 1.106 106 L HN 0.847 nan 8.230 nan 0.000 0.479 107 S N 1.072 116.638 115.700 -0.222 0.000 2.586 107 S HA 0.556 5.025 4.470 -0.001 0.000 0.277 107 S C -1.919 172.410 174.600 -0.452 0.000 1.131 107 S CA -0.924 57.077 58.200 -0.331 0.000 0.848 107 S CB 1.467 64.396 63.200 -0.452 0.000 1.091 107 S HN 0.877 nan 8.310 nan 0.000 0.453 108 D N 0.370 120.664 120.400 -0.176 0.000 2.855 108 D HA 0.297 4.937 4.640 -0.001 0.000 0.241 108 D C -1.440 175.002 176.300 0.236 0.000 1.277 108 D CA -0.304 53.675 54.000 -0.035 0.000 0.918 108 D CB 1.192 41.877 40.800 -0.192 0.000 1.462 108 D HN 0.517 nan 8.370 nan 0.000 0.559 109 Y N 2.246 122.734 120.300 0.313 0.000 2.319 109 Y HA 0.465 5.014 4.550 -0.001 0.000 0.328 109 Y C -1.096 174.874 175.900 0.116 0.000 1.133 109 Y CA -0.284 58.010 58.100 0.324 0.000 1.265 109 Y CB 0.760 39.430 38.460 0.350 0.000 1.218 109 Y HN 0.377 nan 8.280 nan 0.000 0.508 110 W N 4.284 125.468 121.300 -0.192 0.000 2.606 110 W HA 0.611 5.271 4.660 -0.001 0.000 0.332 110 W C 0.389 176.911 176.519 0.005 0.000 1.052 110 W CA -0.658 56.633 57.345 -0.091 0.000 1.223 110 W CB 1.469 30.796 29.460 -0.221 0.000 1.383 110 W HN 0.838 nan 8.180 nan 0.000 0.524 111 G N 1.304 110.297 108.800 0.322 0.000 2.570 111 G HA2 0.123 4.083 3.960 -0.001 0.000 0.276 111 G HA3 0.123 4.083 3.960 -0.001 0.000 0.276 111 G C 0.618 175.722 174.900 0.340 0.000 1.346 111 G CA -0.265 45.021 45.100 0.310 0.000 1.034 111 G HN 0.536 nan 8.290 nan 0.000 0.512 112 Q N -0.400 119.541 119.800 0.235 0.000 2.392 112 Q HA 0.272 4.612 4.340 -0.001 0.000 0.203 112 Q C 0.886 176.962 176.000 0.127 0.000 0.917 112 Q CA 0.881 56.800 55.803 0.193 0.000 0.939 112 Q CB -0.215 28.588 28.738 0.110 0.000 1.063 112 Q HN 1.701 nan 8.270 nan 0.000 0.516 113 G N 1.430 110.255 108.800 0.042 0.000 2.787 113 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.685 113 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.685 113 G C -0.412 174.399 174.900 -0.149 0.000 1.437 113 G CA -0.100 44.798 45.100 -0.338 0.000 0.872 113 G HN 0.759 nan 8.290 nan 0.000 0.566 114 T N -1.381 113.106 114.554 -0.112 0.000 2.916 114 T HA 0.631 4.981 4.350 -0.001 0.000 0.298 114 T C -0.182 174.528 174.700 0.016 0.000 1.031 114 T CA -0.854 61.236 62.100 -0.017 0.000 0.993 114 T CB 1.921 70.812 68.868 0.038 0.000 1.045 114 T HN 1.327 nan 8.240 nan 0.000 0.454 115 L N 4.304 125.523 121.223 -0.007 0.000 2.268 115 L HA 0.489 4.829 4.340 -0.001 0.000 0.289 115 L C -0.780 176.103 176.870 0.020 0.000 1.064 115 L CA -0.621 54.226 54.840 0.010 0.000 0.824 115 L CB 0.646 42.683 42.059 -0.037 0.000 1.202 115 L HN 0.655 nan 8.230 nan 0.000 0.433 116 V N 4.326 124.303 119.914 0.105 0.000 2.364 116 V HA 0.240 4.360 4.120 -0.001 0.000 0.272 116 V C 0.419 176.546 176.094 0.055 0.000 1.036 116 V CA -0.305 62.019 62.300 0.039 0.000 0.880 116 V CB 1.506 33.312 31.823 -0.029 0.000 0.991 116 V HN 0.722 nan 8.190 nan 0.000 0.460 117 T N 5.008 119.555 114.554 -0.012 0.000 2.743 117 T HA 0.354 4.703 4.350 -0.001 0.000 0.292 117 T C -0.045 174.675 174.700 0.034 0.000 0.972 117 T CA -0.305 61.796 62.100 0.002 0.000 0.967 117 T CB 1.217 70.023 68.868 -0.104 0.000 0.926 117 T HN 0.325 nan 8.240 nan 0.000 0.459 118 V N 4.004 123.964 119.914 0.076 0.000 2.356 118 V HA 0.538 4.658 4.120 -0.001 0.000 0.258 118 V C 0.391 176.553 176.094 0.113 0.000 1.065 118 V CA -0.099 62.247 62.300 0.078 0.000 0.935 118 V CB 0.436 32.305 31.823 0.076 0.000 1.061 118 V HN 0.915 nan 8.190 nan 0.000 0.484 119 S N 3.003 118.781 115.700 0.131 0.000 2.550 119 S HA 0.431 4.901 4.470 -0.001 0.000 0.270 119 S C 0.388 175.072 174.600 0.140 0.000 1.145 119 S CA -0.014 58.293 58.200 0.178 0.000 0.852 119 S CB 2.185 65.611 63.200 0.376 0.000 1.119 119 S HN 0.823 nan 8.310 nan 0.000 0.465 120 S N 1.758 117.516 115.700 0.097 0.000 2.602 120 S HA 0.622 5.092 4.470 -0.001 0.000 0.246 120 S C 0.310 174.945 174.600 0.059 0.000 1.009 120 S CA -0.145 58.093 58.200 0.065 0.000 1.052 120 S CB -0.076 63.144 63.200 0.033 0.000 0.778 120 S HN 0.978 nan 8.310 nan 0.000 0.455 121 A N 1.044 123.930 122.820 0.110 0.000 2.320 121 A HA 0.791 5.110 4.320 -0.001 0.000 0.334 121 A C 0.219 177.914 177.584 0.184 0.000 1.147 121 A CA -0.657 51.409 52.037 0.048 0.000 0.820 121 A CB 1.041 19.908 19.000 -0.220 0.000 1.218 121 A HN 0.358 nan 8.150 nan 0.000 0.482 122 S N 0.566 116.336 115.700 0.117 0.000 2.565 122 S HA 0.349 4.819 4.470 -0.001 0.000 0.274 122 S C 0.355 175.122 174.600 0.278 0.000 1.309 122 S CA -0.215 58.081 58.200 0.159 0.000 1.043 122 S CB 0.767 64.019 63.200 0.087 0.000 0.939 122 S HN 0.707 nan 8.310 nan 0.000 0.504 123 T N 4.382 119.079 114.554 0.238 0.000 2.853 123 T HA 0.126 4.476 4.350 -0.001 0.000 0.298 123 T C 0.169 175.015 174.700 0.243 0.000 0.978 123 T CA 0.219 62.474 62.100 0.259 0.000 1.152 123 T CB 0.054 69.008 68.868 0.143 0.000 0.914 123 T HN 0.229 nan 8.240 nan 0.000 0.539 124 K N 2.191 122.778 120.400 0.312 0.000 2.324 124 K HA 0.543 4.862 4.320 -0.001 0.000 0.253 124 K C 0.174 176.912 176.600 0.229 0.000 0.932 124 K CA -0.594 55.827 56.287 0.223 0.000 0.799 124 K CB 1.991 34.602 32.500 0.186 0.000 1.154 124 K HN 0.743 nan 8.250 nan 0.000 0.425 125 G N 3.793 112.682 108.800 0.148 0.000 2.448 125 G HA2 0.379 4.338 3.960 -0.001 0.000 0.285 125 G HA3 0.379 4.338 3.960 -0.001 0.000 0.285 125 G C -2.347 172.536 174.900 -0.028 0.000 1.176 125 G CA -0.924 44.229 45.100 0.088 0.000 0.852 125 G HN 0.369 nan 8.290 nan 0.000 0.530 126 P HA 0.255 nan 4.420 nan 0.000 0.276 126 P C -0.560 176.629 177.300 -0.185 0.000 1.252 126 P CA -0.393 62.598 63.100 -0.182 0.000 0.802 126 P CB 1.404 32.853 31.700 -0.419 0.000 1.035 127 S N 0.156 115.712 115.700 -0.239 0.000 2.530 127 S HA 0.335 4.805 4.470 -0.001 0.000 0.322 127 S C -0.213 174.005 174.600 -0.637 0.000 1.085 127 S CA -0.597 57.352 58.200 -0.418 0.000 1.096 127 S CB 0.630 63.578 63.200 -0.420 0.000 0.988 127 S HN 0.164 nan 8.310 nan 0.000 0.466 128 V N 5.139 124.712 119.914 -0.569 0.000 2.383 128 V HA 0.493 4.613 4.120 -0.001 0.000 0.275 128 V C -0.863 174.954 176.094 -0.463 0.000 1.036 128 V CA -0.402 61.629 62.300 -0.447 0.000 0.889 128 V CB 0.086 31.755 31.823 -0.256 0.000 0.985 128 V HN 0.675 nan 8.190 nan 0.000 0.459 129 F N 6.381 126.327 119.950 -0.007 0.000 2.480 129 F HA 0.623 5.149 4.527 -0.001 0.000 0.329 129 F C -2.036 173.780 175.800 0.027 0.000 1.091 129 F CA -3.026 54.980 58.000 0.011 0.000 0.972 129 F CB 1.902 40.912 39.000 0.016 0.000 1.150 129 F HN 0.290 nan 8.300 nan 0.000 0.467 130 P HA 0.273 nan 4.420 nan 0.000 0.284 130 P C -0.973 176.422 177.300 0.160 0.000 1.253 130 P CA -0.204 63.003 63.100 0.178 0.000 0.800 130 P CB 1.509 33.299 31.700 0.150 0.000 0.961 131 L N 2.410 123.727 121.223 0.157 0.000 2.335 131 L HA 0.428 4.767 4.340 -0.001 0.000 0.268 131 L C 0.865 177.791 176.870 0.094 0.000 1.037 131 L CA -0.869 54.039 54.840 0.114 0.000 0.895 131 L CB 0.859 42.988 42.059 0.116 0.000 1.266 131 L HN 0.399 nan 8.230 nan 0.000 0.439 132 A N 5.580 128.445 122.820 0.075 0.000 2.462 132 A HA 0.519 4.839 4.320 -0.001 0.000 0.243 132 A C -1.869 175.735 177.584 0.034 0.000 1.076 132 A CA -0.634 51.439 52.037 0.061 0.000 0.773 132 A CB -0.160 18.872 19.000 0.053 0.000 1.010 132 A HN 0.452 nan 8.150 nan 0.000 0.493 133 P HA 0.426 nan 4.420 nan 0.000 0.338 133 P C -0.057 177.247 177.300 0.005 0.000 1.308 133 P CA 0.322 63.422 63.100 -0.001 0.000 0.753 133 P CB 0.597 32.284 31.700 -0.021 0.000 1.579 134 S N -2.934 112.765 115.700 -0.002 0.000 3.327 134 S HA -0.104 4.366 4.470 -0.001 0.000 0.844 134 S C 0.737 175.337 174.600 -0.001 0.000 1.110 134 S CA 0.609 58.810 58.200 0.002 0.000 1.105 134 S CB -1.611 61.595 63.200 0.011 0.000 0.752 134 S HN 0.858 nan 8.310 nan 0.000 0.279 135 S N 1.989 117.688 115.700 -0.001 0.000 4.159 135 S HA -0.212 4.258 4.470 -0.001 0.000 0.482 135 S C 0.587 175.184 174.600 -0.006 0.000 1.865 135 S CA 1.162 59.361 58.200 -0.003 0.000 4.249 135 S CB -1.150 62.050 63.200 -0.001 0.000 0.208 135 S HN 1.040 nan 8.310 nan 0.000 0.454 136 K N 2.831 123.227 120.400 -0.007 0.000 2.589 136 K HA 0.464 4.784 4.320 -0.001 0.000 0.204 136 K C 0.113 176.705 176.600 -0.014 0.000 1.029 136 K CA 0.289 56.570 56.287 -0.009 0.000 1.177 136 K CB 0.053 32.548 32.500 -0.009 0.000 0.902 136 K HN 0.401 nan 8.250 nan 0.000 0.501 142 T N 0.847 115.388 114.554 -0.022 0.000 2.887 142 T HA 0.748 5.097 4.350 -0.001 0.000 0.288 142 T C -0.834 173.842 174.700 -0.040 0.000 1.021 142 T CA 0.462 62.542 62.100 -0.033 0.000 1.000 142 T CB 1.731 70.574 68.868 -0.042 0.000 1.034 142 T HN 0.930 nan 8.240 nan 0.000 0.467 143 A N 1.721 124.508 122.820 -0.055 0.000 2.386 143 A HA 0.901 5.221 4.320 -0.001 0.000 0.311 143 A C -0.698 176.822 177.584 -0.106 0.000 1.068 143 A CA -0.778 51.221 52.037 -0.063 0.000 0.743 143 A CB 1.348 20.321 19.000 -0.046 0.000 1.258 143 A HN 1.012 nan 8.150 nan 0.000 0.429 144 A N 1.347 124.111 122.820 -0.094 0.000 2.318 144 A HA 0.770 5.089 4.320 -0.001 0.000 0.324 144 A C -0.631 176.885 177.584 -0.114 0.000 1.170 144 A CA -0.405 51.561 52.037 -0.118 0.000 0.810 144 A CB 0.372 19.329 19.000 -0.071 0.000 1.198 144 A HN 1.991 nan 8.150 nan 0.000 0.484 145 L N 0.036 121.150 121.223 -0.181 0.000 2.376 145 L HA 1.095 5.434 4.340 -0.001 0.000 0.258 145 L C -0.020 176.796 176.870 -0.090 0.000 1.013 145 L CA -0.059 54.708 54.840 -0.122 0.000 0.822 145 L CB 1.522 43.478 42.059 -0.172 0.000 1.388 145 L HN 1.303 nan 8.230 nan 0.000 0.413 146 G N -0.999 107.881 108.800 0.134 0.000 2.428 146 G HA2 0.532 4.492 3.960 -0.001 0.000 0.304 146 G HA3 0.532 4.492 3.960 -0.001 0.000 0.304 146 G C -1.927 173.224 174.900 0.419 0.000 1.303 146 G CA -0.327 45.017 45.100 0.407 0.000 0.825 146 G HN 0.842 nan 8.290 nan 0.000 0.484 147 c N -0.505 118.317 118.600 0.370 0.000 2.507 147 c HA 0.737 5.306 4.570 -0.001 0.000 0.319 147 c C -0.361 173.803 174.090 0.123 0.000 1.208 147 c CA -0.493 55.932 56.329 0.161 0.000 1.619 147 c CB 0.896 43.391 42.510 -0.026 0.000 2.230 147 c HN 0.771 nan 8.230 nan 0.000 0.492 148 L N 4.323 125.611 121.223 0.109 0.000 2.313 148 L HA 0.556 4.896 4.340 -0.001 0.000 0.273 148 L C -0.515 176.370 176.870 0.025 0.000 1.028 148 L CA 0.192 55.097 54.840 0.109 0.000 0.871 148 L CB 0.614 42.789 42.059 0.194 0.000 1.242 148 L HN 0.507 nan 8.230 nan 0.000 0.434 149 V N 5.489 125.382 119.914 -0.034 0.000 2.405 149 V HA 0.313 4.433 4.120 -0.001 0.000 0.264 149 V C 0.570 176.640 176.094 -0.039 0.000 1.048 149 V CA -0.268 61.940 62.300 -0.153 0.000 0.966 149 V CB 0.298 31.948 31.823 -0.289 0.000 1.015 149 V HN 0.624 nan 8.190 nan 0.000 0.477 150 K N 2.711 123.083 120.400 -0.046 0.000 2.203 150 K HA 0.290 4.609 4.320 -0.001 0.000 0.251 150 K C -0.392 176.297 176.600 0.148 0.000 0.944 150 K CA -0.670 55.676 56.287 0.097 0.000 0.829 150 K CB 1.395 33.971 32.500 0.127 0.000 1.125 150 K HN 0.731 nan 8.250 nan 0.000 0.430 151 D N 2.369 122.893 120.400 0.208 0.000 2.980 151 D HA -0.240 4.400 4.640 -0.001 0.000 0.218 151 D C -0.516 175.918 176.300 0.224 0.000 1.225 151 D CA 1.209 55.309 54.000 0.167 0.000 0.804 151 D CB -1.179 39.677 40.800 0.094 0.000 0.906 151 D HN 0.385 nan 8.370 nan 0.000 0.396 152 Y N -1.000 119.334 120.300 0.057 0.000 2.659 152 Y HA 0.839 5.389 4.550 -0.001 0.000 0.333 152 Y C -0.859 175.213 175.900 0.288 0.000 1.064 152 Y CA -2.205 55.901 58.100 0.010 0.000 1.141 152 Y CB 1.333 39.611 38.460 -0.303 0.000 1.316 152 Y HN 0.005 nan 8.280 nan 0.000 0.509 153 F N 1.759 121.763 119.950 0.091 0.000 2.686 153 F HA 0.528 5.055 4.527 -0.001 0.000 0.315 153 F C -3.113 172.873 175.800 0.309 0.000 1.088 153 F CA -1.595 56.496 58.000 0.152 0.000 1.034 153 F CB 1.763 40.821 39.000 0.097 0.000 1.280 153 F HN 0.491 nan 8.300 nan 0.000 0.463 154 P HA 0.313 nan 4.420 nan 0.000 0.341 154 P C -1.025 176.153 177.300 -0.203 0.000 1.297 154 P CA -0.126 62.450 63.100 -0.872 0.000 0.761 154 P CB 1.399 32.494 31.700 -1.008 0.000 1.574 155 E N -0.165 119.839 120.200 -0.327 0.000 2.312 155 E HA 0.351 4.700 4.350 -0.001 0.000 0.259 155 E C -1.865 174.688 176.600 -0.079 0.000 1.122 155 E CA -1.457 54.823 56.400 -0.200 0.000 0.922 155 E CB 0.184 29.634 29.700 -0.415 0.000 1.109 155 E HN 0.443 nan 8.360 nan 0.000 0.442 156 P HA 0.357 nan 4.420 nan 0.000 0.309 156 P C -1.011 176.421 177.300 0.219 0.000 1.302 156 P CA -0.568 62.576 63.100 0.073 0.000 0.835 156 P CB 1.330 33.035 31.700 0.010 0.000 1.324 157 V N -0.874 119.140 119.914 0.167 0.000 2.823 157 V HA 0.438 4.558 4.120 -0.001 0.000 0.312 157 V C -0.367 175.718 176.094 -0.014 0.000 1.072 157 V CA -0.286 62.035 62.300 0.036 0.000 0.937 157 V CB 2.168 33.817 31.823 -0.290 0.000 1.013 157 V HN 0.553 nan 8.190 nan 0.000 0.430 158 T N 4.021 118.552 114.554 -0.039 0.000 2.912 158 T HA 0.440 4.790 4.350 -0.001 0.000 0.326 158 T C -0.601 174.053 174.700 -0.077 0.000 1.080 158 T CA -0.165 61.911 62.100 -0.040 0.000 1.000 158 T CB 0.886 69.739 68.868 -0.024 0.000 1.008 158 T HN 0.362 nan 8.240 nan 0.000 0.473 159 V N 3.559 123.427 119.914 -0.077 0.000 2.432 159 V HA 0.668 4.788 4.120 -0.001 0.000 0.275 159 V C 0.406 176.425 176.094 -0.126 0.000 1.043 159 V CA -0.379 61.838 62.300 -0.138 0.000 0.925 159 V CB 1.521 33.278 31.823 -0.111 0.000 0.985 159 V HN 0.795 nan 8.190 nan 0.000 0.466 160 S N 3.728 119.284 115.700 -0.241 0.000 2.599 160 S HA 0.762 5.232 4.470 -0.001 0.000 0.287 160 S C -1.964 172.431 174.600 -0.342 0.000 1.105 160 S CA -0.602 57.510 58.200 -0.147 0.000 0.899 160 S CB 1.316 64.481 63.200 -0.059 0.000 1.100 160 S HN 0.560 nan 8.310 nan 0.000 0.482 161 W N 2.090 123.415 121.300 0.042 0.000 2.587 161 W HA 0.495 5.154 4.660 -0.001 0.000 0.324 161 W C -0.042 176.518 176.519 0.068 0.000 1.040 161 W CA -0.321 57.064 57.345 0.066 0.000 1.222 161 W CB 0.752 30.264 29.460 0.087 0.000 1.381 161 W HN 0.834 nan 8.180 nan 0.000 0.483 162 N N 1.879 120.734 118.700 0.259 0.000 2.708 162 N HA -0.242 4.498 4.740 -0.001 0.000 0.255 162 N C 0.495 176.064 175.510 0.099 0.000 1.046 162 N CA 1.373 54.523 53.050 0.168 0.000 0.715 162 N CB -1.661 36.939 38.487 0.188 0.000 0.895 162 N HN 0.534 nan 8.380 nan 0.000 0.545 163 S N -2.982 112.749 115.700 0.052 0.000 3.002 163 S HA -0.255 4.214 4.470 -0.001 0.000 0.289 163 S C 1.478 176.102 174.600 0.039 0.000 1.309 163 S CA 2.445 60.661 58.200 0.026 0.000 1.195 163 S CB -1.149 62.064 63.200 0.022 0.000 1.433 163 S HN 1.641 nan 8.310 nan 0.000 0.711 164 G N -1.146 107.699 108.800 0.074 0.000 2.551 164 G HA2 0.132 4.092 3.960 -0.001 0.000 0.186 164 G HA3 0.132 4.092 3.960 -0.001 0.000 0.186 164 G C 0.788 175.743 174.900 0.091 0.000 1.002 164 G CA 0.902 46.048 45.100 0.077 0.000 0.723 164 G HN 1.238 nan 8.290 nan 0.000 0.481 165 A N 0.367 123.242 122.820 0.092 0.000 1.841 165 A HA 0.307 4.627 4.320 -0.001 0.000 0.216 165 A C 1.514 179.163 177.584 0.108 0.000 1.199 165 A CA 1.732 53.819 52.037 0.085 0.000 0.621 165 A CB -0.490 18.555 19.000 0.075 0.000 0.835 165 A HN 1.236 nan 8.150 nan 0.000 0.445 166 L N 1.580 122.898 121.223 0.159 0.000 2.652 166 L HA 0.192 4.531 4.340 -0.001 0.000 0.284 166 L C 0.786 177.756 176.870 0.166 0.000 1.204 166 L CA 1.352 56.298 54.840 0.175 0.000 1.105 166 L CB -0.667 41.552 42.059 0.267 0.000 1.393 166 L HN 0.252 nan 8.230 nan 0.000 0.452 167 T N 1.621 116.239 114.554 0.107 0.000 3.374 167 T HA 0.353 4.703 4.350 -0.001 0.000 0.267 167 T C -0.224 174.509 174.700 0.056 0.000 0.996 167 T CA -0.047 62.107 62.100 0.090 0.000 0.977 167 T CB -0.365 68.547 68.868 0.073 0.000 1.149 167 T HN 0.555 nan 8.240 nan 0.000 0.517 168 S N -0.411 115.312 115.700 0.038 0.000 2.689 168 S HA 0.542 5.011 4.470 -0.001 0.000 0.274 168 S C 0.734 175.318 174.600 -0.027 0.000 1.176 168 S CA 0.408 58.615 58.200 0.011 0.000 1.014 168 S CB 0.398 63.607 63.200 0.014 0.000 1.071 168 S HN 1.031 nan 8.310 nan 0.000 0.478 169 G N 2.400 111.184 108.800 -0.027 0.000 2.157 169 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.239 169 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.239 169 G C 0.063 174.915 174.900 -0.081 0.000 0.982 169 G CA 0.066 45.127 45.100 -0.065 0.000 0.650 169 G HN 1.121 nan 8.290 nan 0.000 0.527 170 V N 0.180 120.074 119.914 -0.033 0.000 2.732 170 V HA 0.604 4.724 4.120 -0.001 0.000 0.297 170 V C 0.410 176.585 176.094 0.136 0.000 1.060 170 V CA 0.002 62.303 62.300 0.001 0.000 1.038 170 V CB 1.591 33.477 31.823 0.105 0.000 1.003 170 V HN 0.426 nan 8.190 nan 0.000 0.481 171 H N 0.961 120.037 119.070 0.009 0.000 2.852 171 H HA 0.342 4.897 4.556 -0.001 0.000 0.274 171 H C -0.472 174.865 175.328 0.015 0.000 1.321 171 H CA -0.244 55.761 56.048 -0.072 0.000 1.582 171 H CB 0.862 30.560 29.762 -0.107 0.000 1.699 171 H HN 0.663 nan 8.280 nan 0.000 0.546 172 T N 4.988 119.511 114.554 -0.051 0.000 2.728 172 T HA 0.236 4.586 4.350 -0.001 0.000 0.296 172 T C 0.180 174.840 174.700 -0.066 0.000 0.940 172 T CA -0.167 61.976 62.100 0.072 0.000 1.013 172 T CB -0.208 68.703 68.868 0.071 0.000 0.912 172 T HN 0.247 nan 8.240 nan 0.000 0.484 173 F N 3.550 123.505 119.950 0.009 0.000 2.378 173 F HA 0.375 4.902 4.527 -0.001 0.000 0.319 173 F C -1.576 174.239 175.800 0.025 0.000 1.155 173 F CA -2.371 55.630 58.000 0.001 0.000 1.157 173 F CB 0.146 39.178 39.000 0.054 0.000 1.252 173 F HN 0.327 nan 8.300 nan 0.000 0.550 174 P HA 0.159 nan 4.420 nan 0.000 0.271 174 P C -0.936 176.478 177.300 0.189 0.000 1.216 174 P CA -0.181 63.008 63.100 0.149 0.000 0.776 174 P CB 0.610 32.383 31.700 0.122 0.000 0.881 175 A N 2.837 125.760 122.820 0.171 0.000 2.386 175 A HA 0.345 4.665 4.320 -0.001 0.000 0.246 175 A C -0.138 177.590 177.584 0.241 0.000 1.089 175 A CA -0.081 52.094 52.037 0.230 0.000 0.790 175 A CB 0.178 19.312 19.000 0.223 0.000 1.042 175 A HN 0.444 nan 8.150 nan 0.000 0.497 176 V N 1.704 121.779 119.914 0.268 0.000 2.604 176 V HA 0.562 4.681 4.120 -0.001 0.000 0.305 176 V C -0.962 175.240 176.094 0.180 0.000 1.043 176 V CA -0.836 61.583 62.300 0.197 0.000 0.888 176 V CB 1.574 33.469 31.823 0.121 0.000 0.995 176 V HN 0.947 nan 8.190 nan 0.000 0.429 177 L N 6.785 128.045 121.223 0.063 0.000 2.265 177 L HA 0.499 4.839 4.340 -0.001 0.000 0.288 177 L C 0.245 177.022 176.870 -0.155 0.000 1.058 177 L CA 0.477 55.187 54.840 -0.217 0.000 0.809 177 L CB 1.188 43.107 42.059 -0.233 0.000 1.179 177 L HN 0.769 nan 8.230 nan 0.000 0.429 178 Q N 2.286 121.969 119.800 -0.196 0.000 2.312 178 Q HA 0.203 4.543 4.340 -0.001 0.000 0.236 178 Q C 1.242 177.164 176.000 -0.130 0.000 0.965 178 Q CA 0.289 56.021 55.803 -0.117 0.000 0.894 178 Q CB 0.989 29.674 28.738 -0.088 0.000 1.225 178 Q HN 0.858 nan 8.270 nan 0.000 0.478 179 S N -0.056 115.593 115.700 -0.084 0.000 2.400 179 S HA -0.202 4.268 4.470 -0.001 0.000 0.232 179 S C 1.854 176.395 174.600 -0.099 0.000 1.025 179 S CA 1.539 59.692 58.200 -0.078 0.000 0.993 179 S CB -0.408 62.761 63.200 -0.051 0.000 0.808 179 S HN 0.705 nan 8.310 nan 0.000 0.478 180 S N 0.734 116.371 115.700 -0.105 0.000 2.547 180 S HA 0.315 4.785 4.470 -0.001 0.000 0.235 180 S C 1.766 176.256 174.600 -0.183 0.000 0.980 180 S CA 0.813 58.942 58.200 -0.118 0.000 0.941 180 S CB -0.939 62.205 63.200 -0.094 0.000 0.763 180 S HN 1.562 nan 8.310 nan 0.000 0.532 181 G N 0.398 109.062 108.800 -0.228 0.000 2.199 181 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.254 181 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.254 181 G C -0.027 174.600 174.900 -0.454 0.000 0.982 181 G CA 0.283 45.184 45.100 -0.332 0.000 0.632 181 G HN 0.534 nan 8.290 nan 0.000 0.529 182 L N -0.073 120.951 121.223 -0.332 0.000 2.421 182 L HA 0.643 4.982 4.340 -0.001 0.000 0.263 182 L C 0.602 177.294 176.870 -0.296 0.000 1.122 182 L CA -1.224 53.468 54.840 -0.246 0.000 0.804 182 L CB 0.669 42.668 42.059 -0.100 0.000 1.150 182 L HN 0.112 nan 8.230 nan 0.000 0.457 183 Y N 0.141 120.330 120.300 -0.186 0.000 2.376 183 Y HA 0.385 4.934 4.550 -0.001 0.000 0.325 183 Y C 0.272 176.152 175.900 -0.033 0.000 1.199 183 Y CA -0.154 57.767 58.100 -0.299 0.000 1.206 183 Y CB 1.960 39.924 38.460 -0.827 0.000 1.229 183 Y HN 0.376 nan 8.280 nan 0.000 0.480 184 S N 3.424 119.332 115.700 0.346 0.000 2.575 184 S HA 0.714 5.184 4.470 -0.001 0.000 0.278 184 S C -1.562 173.248 174.600 0.351 0.000 1.139 184 S CA -0.786 57.642 58.200 0.380 0.000 0.954 184 S CB 0.911 64.234 63.200 0.204 0.000 1.054 184 S HN 0.620 nan 8.310 nan 0.000 0.483 185 L N 1.117 122.519 121.223 0.298 0.000 2.409 185 L HA 0.908 5.247 4.340 -0.001 0.000 0.255 185 L C -1.314 175.635 176.870 0.132 0.000 1.027 185 L CA -0.442 54.523 54.840 0.210 0.000 0.834 185 L CB 2.023 44.222 42.059 0.233 0.000 1.426 185 L HN 0.605 nan 8.230 nan 0.000 0.411 186 S N 0.579 116.369 115.700 0.151 0.000 2.599 186 S HA 0.686 5.156 4.470 -0.001 0.000 0.287 186 S C -1.169 173.590 174.600 0.266 0.000 1.105 186 S CA -0.543 57.749 58.200 0.154 0.000 0.899 186 S CB 1.875 65.125 63.200 0.083 0.000 1.100 186 S HN 0.669 nan 8.310 nan 0.000 0.482 187 S N 1.720 117.596 115.700 0.294 0.000 2.776 187 S HA 0.604 5.074 4.470 -0.001 0.000 0.284 187 S C -0.669 174.226 174.600 0.491 0.000 1.160 187 S CA -0.603 57.845 58.200 0.414 0.000 1.051 187 S CB 0.247 63.669 63.200 0.370 0.000 1.037 187 S HN 0.758 nan 8.310 nan 0.000 0.485 188 V N 2.914 123.072 119.914 0.406 0.000 2.975 188 V HA 0.989 5.108 4.120 -0.001 0.000 0.318 188 V C -0.692 175.387 176.094 -0.025 0.000 1.077 188 V CA -0.535 61.884 62.300 0.200 0.000 1.000 188 V CB 1.663 33.602 31.823 0.192 0.000 1.066 188 V HN 0.580 nan 8.190 nan 0.000 0.452 189 V N 0.911 120.643 119.914 -0.303 0.000 2.925 189 V HA 0.565 4.685 4.120 -0.001 0.000 0.311 189 V C -0.105 175.778 176.094 -0.351 0.000 1.104 189 V CA -0.348 61.668 62.300 -0.472 0.000 0.954 189 V CB 2.291 33.522 31.823 -0.986 0.000 1.022 189 V HN 1.071 nan 8.190 nan 0.000 0.427 190 T N 3.686 118.079 114.554 -0.268 0.000 2.749 190 T HA 0.704 5.054 4.350 -0.001 0.000 0.287 190 T C -0.348 174.228 174.700 -0.207 0.000 0.970 190 T CA -0.468 61.511 62.100 -0.201 0.000 0.980 190 T CB 1.261 70.046 68.868 -0.139 0.000 0.924 190 T HN 0.904 nan 8.240 nan 0.000 0.456 191 V N 0.790 120.586 119.914 -0.197 0.000 3.049 191 V HA 0.761 4.880 4.120 -0.001 0.000 0.309 191 V C -2.950 173.111 176.094 -0.054 0.000 1.148 191 V CA -3.213 59.008 62.300 -0.132 0.000 0.990 191 V CB 2.079 33.772 31.823 -0.217 0.000 1.039 191 V HN 0.545 nan 8.190 nan 0.000 0.430 192 P HA 0.142 nan 4.420 nan 0.000 0.265 192 P C 0.842 178.158 177.300 0.027 0.000 1.222 192 P CA 0.406 63.514 63.100 0.013 0.000 0.767 192 P CB 1.227 32.942 31.700 0.026 0.000 0.801 193 S N 2.517 118.223 115.700 0.009 0.000 2.423 193 S HA -0.151 4.319 4.470 -0.001 0.000 0.238 193 S C 1.825 176.443 174.600 0.030 0.000 1.028 193 S CA 1.709 59.919 58.200 0.016 0.000 1.000 193 S CB -0.486 62.717 63.200 0.004 0.000 0.797 193 S HN 0.543 nan 8.310 nan 0.000 0.487 194 S N 1.184 116.900 115.700 0.026 0.000 2.489 194 S HA -0.014 4.456 4.470 -0.001 0.000 0.228 194 S C 2.096 176.717 174.600 0.034 0.000 0.995 194 S CA 0.810 59.025 58.200 0.025 0.000 0.934 194 S CB -0.133 63.076 63.200 0.016 0.000 0.771 194 S HN 0.772 nan 8.310 nan 0.000 0.522 195 S N 1.079 116.811 115.700 0.053 0.000 2.501 195 S HA 0.126 4.595 4.470 -0.001 0.000 0.220 195 S C 1.526 176.178 174.600 0.086 0.000 0.997 195 S CA -0.009 58.227 58.200 0.061 0.000 0.919 195 S CB -0.383 62.870 63.200 0.089 0.000 0.778 195 S HN 0.167 nan 8.310 nan 0.000 0.523 196 L N 2.891 124.189 121.223 0.125 0.000 1.981 196 L HA -0.075 4.265 4.340 -0.001 0.000 0.237 196 L C 2.911 179.832 176.870 0.085 0.000 1.095 196 L CA 2.380 57.315 54.840 0.158 0.000 0.820 196 L CB -1.563 40.560 42.059 0.106 0.000 0.914 196 L HN 0.451 nan 8.230 nan 0.000 0.442 197 G N -2.455 106.377 108.800 0.053 0.000 2.532 197 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.222 197 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.222 197 G C 1.090 175.993 174.900 0.005 0.000 1.102 197 G CA 1.461 46.578 45.100 0.029 0.000 0.742 197 G HN 0.543 nan 8.290 nan 0.000 0.577 198 T N -3.409 111.141 114.554 -0.006 0.000 3.248 198 T HA 0.495 4.844 4.350 -0.001 0.000 0.271 198 T C 0.140 174.795 174.700 -0.075 0.000 1.005 198 T CA -0.390 61.693 62.100 -0.029 0.000 0.902 198 T CB 0.661 69.519 68.868 -0.016 0.000 1.102 198 T HN 0.059 nan 8.240 nan 0.000 0.548 199 Q N 0.855 120.575 119.800 -0.133 0.000 2.284 199 Q HA 0.326 4.666 4.340 -0.001 0.000 0.269 199 Q C -1.319 174.434 176.000 -0.412 0.000 1.026 199 Q CA -0.231 55.387 55.803 -0.309 0.000 0.831 199 Q CB 2.532 30.990 28.738 -0.467 0.000 1.322 199 Q HN 0.183 nan 8.270 nan 0.000 0.419 200 T N 3.160 117.516 114.554 -0.331 0.000 2.727 200 T HA 0.394 4.743 4.350 -0.001 0.000 0.298 200 T C -0.749 173.821 174.700 -0.216 0.000 0.942 200 T CA 0.004 61.986 62.100 -0.197 0.000 0.997 200 T CB -0.214 68.612 68.868 -0.071 0.000 0.917 200 T HN 0.147 nan 8.240 nan 0.000 0.487 201 Y N 3.727 124.098 120.300 0.119 0.000 2.326 201 Y HA 0.580 5.129 4.550 -0.001 0.000 0.337 201 Y C 0.446 176.517 175.900 0.285 0.000 1.023 201 Y CA -1.189 57.038 58.100 0.211 0.000 1.143 201 Y CB 0.696 39.259 38.460 0.171 0.000 1.183 201 Y HN 0.456 nan 8.280 nan 0.000 0.485 202 I N 3.803 124.674 120.570 0.502 0.000 2.569 202 I HA 0.312 4.481 4.170 -0.001 0.000 0.290 202 I C -0.977 175.138 176.117 -0.003 0.000 1.088 202 I CA -0.943 60.500 61.300 0.238 0.000 1.047 202 I CB 1.682 39.747 38.000 0.107 0.000 1.237 202 I HN 0.648 nan 8.210 nan 0.000 0.421 203 c N 3.066 121.391 118.600 -0.458 0.000 2.295 203 c HA 0.632 5.201 4.570 -0.001 0.000 0.331 203 c C -0.328 173.469 174.090 -0.488 0.000 1.280 203 c CA -0.767 54.948 56.329 -1.024 0.000 1.746 203 c CB -0.439 41.164 42.510 -1.511 0.000 2.328 203 c HN 0.810 nan 8.230 nan 0.000 0.521 204 N N 2.736 121.202 118.700 -0.389 0.000 2.501 204 N HA 0.497 5.237 4.740 -0.001 0.000 0.245 204 N C -0.842 174.534 175.510 -0.224 0.000 0.974 204 N CA -0.532 52.383 53.050 -0.224 0.000 0.941 204 N CB 1.433 39.839 38.487 -0.135 0.000 1.122 204 N HN 0.604 nan 8.380 nan 0.000 0.507 205 V N 2.058 121.847 119.914 -0.208 0.000 2.406 205 V HA 0.252 4.372 4.120 -0.001 0.000 0.272 205 V C 0.161 176.182 176.094 -0.122 0.000 1.043 205 V CA -0.735 61.453 62.300 -0.187 0.000 0.915 205 V CB 0.713 32.404 31.823 -0.220 0.000 0.988 205 V HN 0.760 nan 8.190 nan 0.000 0.466 206 N N 2.717 121.363 118.700 -0.089 0.000 2.392 206 N HA 0.336 5.075 4.740 -0.001 0.000 0.283 206 N C -0.764 174.759 175.510 0.022 0.000 1.003 206 N CA -0.582 52.446 53.050 -0.037 0.000 0.892 206 N CB 0.777 39.242 38.487 -0.035 0.000 1.193 206 N HN 0.879 nan 8.380 nan 0.000 0.487 207 H N 3.948 122.971 119.070 -0.079 0.000 2.423 207 H HA 0.161 4.717 4.556 -0.001 0.000 0.237 207 H C 0.300 175.614 175.328 -0.024 0.000 1.391 207 H CA -0.344 55.674 56.048 -0.050 0.000 1.453 207 H CB 0.623 30.358 29.762 -0.044 0.000 1.484 207 H HN 0.651 nan 8.280 nan 0.000 0.505 208 K N 1.801 122.118 120.400 -0.139 0.000 2.113 208 K HA -0.126 4.194 4.320 -0.001 0.000 0.208 208 K C -1.033 175.424 176.600 -0.238 0.000 1.047 208 K CA 1.431 57.629 56.287 -0.148 0.000 0.928 208 K CB -0.513 31.928 32.500 -0.098 0.000 0.716 208 K HN 0.452 nan 8.250 nan 0.000 0.446 209 P HA -0.159 nan 4.420 nan 0.000 0.222 209 P C 0.716 177.855 177.300 -0.269 0.000 1.142 209 P CA 1.484 64.350 63.100 -0.391 0.000 0.788 209 P CB 0.115 31.482 31.700 -0.555 0.000 0.767 210 S N -3.815 111.735 115.700 -0.251 0.000 2.780 210 S HA 0.172 4.642 4.470 -0.001 0.000 0.248 210 S C 0.283 174.880 174.600 -0.005 0.000 1.036 210 S CA -0.464 57.721 58.200 -0.024 0.000 1.061 210 S CB -1.041 62.262 63.200 0.172 0.000 1.037 210 S HN -0.022 nan 8.310 nan 0.000 0.584 211 N N 1.106 119.778 118.700 -0.046 0.000 2.714 211 N HA -0.130 4.610 4.740 -0.001 0.000 0.253 211 N C -1.077 174.434 175.510 0.003 0.000 1.024 211 N CA 1.292 54.328 53.050 -0.023 0.000 0.726 211 N CB -1.622 36.854 38.487 -0.018 0.000 0.908 211 N HN 0.474 nan 8.380 nan 0.000 0.542 212 T N 0.425 114.992 114.554 0.022 0.000 2.886 212 T HA 0.484 4.834 4.350 -0.001 0.000 0.292 212 T C -0.318 174.389 174.700 0.011 0.000 1.012 212 T CA -0.713 61.404 62.100 0.028 0.000 0.982 212 T CB 2.237 71.143 68.868 0.064 0.000 1.018 212 T HN 0.218 nan 8.240 nan 0.000 0.451 213 K N 2.815 123.206 120.400 -0.015 0.000 2.507 213 K HA 0.633 4.953 4.320 -0.001 0.000 0.252 213 K C -1.619 174.949 176.600 -0.052 0.000 0.943 213 K CA -0.610 55.655 56.287 -0.037 0.000 0.808 213 K CB 1.331 33.810 32.500 -0.035 0.000 1.142 213 K HN 0.365 nan 8.250 nan 0.000 0.426 214 V N 4.049 123.915 119.914 -0.081 0.000 2.334 214 V HA 0.217 4.336 4.120 -0.001 0.000 0.281 214 V C -0.916 175.114 176.094 -0.108 0.000 1.016 214 V CA -0.840 61.405 62.300 -0.092 0.000 0.832 214 V CB 1.402 33.153 31.823 -0.119 0.000 0.999 214 V HN 0.744 nan 8.190 nan 0.000 0.439 215 D N 4.419 124.770 120.400 -0.082 0.000 2.428 215 D HA 0.356 4.996 4.640 -0.001 0.000 0.221 215 D C -0.057 176.204 176.300 -0.066 0.000 1.123 215 D CA -0.294 53.657 54.000 -0.082 0.000 0.869 215 D CB 1.547 42.317 40.800 -0.051 0.000 1.032 215 D HN 0.380 nan 8.370 nan 0.000 0.506 216 K N 1.760 122.107 120.400 -0.088 0.000 2.244 216 K HA 0.283 4.603 4.320 -0.001 0.000 0.260 216 K C -0.524 176.078 176.600 0.004 0.000 0.951 216 K CA -0.807 55.455 56.287 -0.041 0.000 0.826 216 K CB 1.373 33.841 32.500 -0.053 0.000 1.108 216 K HN 0.058 nan 8.250 nan 0.000 0.433 217 K N 3.413 123.844 120.400 0.052 0.000 2.143 217 K HA 0.423 4.743 4.320 -0.001 0.000 0.272 217 K C -1.036 175.651 176.600 0.146 0.000 1.001 217 K CA -0.757 55.594 56.287 0.107 0.000 0.915 217 K CB 0.996 33.547 32.500 0.084 0.000 1.047 217 K HN 0.427 nan 8.250 nan 0.000 0.458 218 V N 2.806 122.853 119.914 0.222 0.000 2.815 218 V HA 0.561 4.681 4.120 -0.001 0.000 0.314 218 V C -0.669 175.544 176.094 0.199 0.000 1.064 218 V CA -0.645 61.788 62.300 0.221 0.000 0.952 218 V CB 1.453 33.454 31.823 0.298 0.000 1.020 218 V HN 1.084 nan 8.190 nan 0.000 0.439 219 E N 2.945 123.233 120.200 0.147 0.000 2.393 219 E HA 0.507 4.857 4.350 -0.001 0.000 0.278 219 E C -3.219 173.432 176.600 0.085 0.000 1.171 219 E CA -1.259 55.215 56.400 0.122 0.000 0.904 219 E CB 1.551 31.314 29.700 0.104 0.000 1.309 219 E HN 0.488 nan 8.360 nan 0.000 0.423 220 P HA 0.451 nan 4.420 nan 0.000 0.330 220 P C -0.476 176.848 177.300 0.040 0.000 1.274 220 P CA -0.554 62.575 63.100 0.049 0.000 0.802 220 P CB 1.884 33.610 31.700 0.044 0.000 1.384 221 K N -0.560 119.858 120.400 0.030 0.000 2.161 221 K HA 0.462 4.781 4.320 -0.001 0.000 0.205 221 K C 1.238 177.851 176.600 0.021 0.000 1.035 221 K CA 1.120 57.422 56.287 0.024 0.000 0.970 221 K CB -0.168 32.343 32.500 0.019 0.000 0.866 221 K HN 0.735 nan 8.250 nan 0.000 0.461 222 S N 0.000 115.712 115.700 0.019 0.000 2.498 222 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 222 S CA 0.000 nan 58.200 nan 0.000 1.107 222 S CB 0.000 nan 63.200 nan 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517