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 3d5q_1_A DATA FIRST_RESID 21 DATA SEQUENCE QPLNEEFRPE MLQGKKVIVT GASKGIGREM AYHLAKMGAH VVVTARSKET DATA SEQUENCE LQKVVSHCLE LGAASAHYIA GTMEDMTFAE QFVAQAGKLM GGLDMLILNH DATA SEQUENCE ITNTSLNLFH DDIHHVRKSM EVNFLSYVVL TVAALPMLKQ SNGSIVVVSS DATA SEQUENCE LAGKVAYPMV AAYSASKFAL DGFFSSIRKE YSVSRVNVSI TLCVLGLIDT DATA SEQUENCE ETAMKAVXXX XXMQAAPKEE CALEIIKGGA LRQEEVYYDS SLWTTLLIRN DATA SEQUENCE PSRKILEFLY STSYNMDRF 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.015 176.000 0.025 0.000 1.003 21 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 21 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 22 P HA 0.128 nan 4.420 nan 0.000 0.281 22 P C 0.448 177.760 177.300 0.020 0.000 1.274 22 P CA -0.481 62.632 63.100 0.021 0.000 0.794 22 P CB 0.661 32.370 31.700 0.015 0.000 1.201 23 L N 0.218 121.455 121.223 0.023 0.000 2.543 23 L HA 0.134 4.437 4.340 -0.063 0.000 0.231 23 L C 0.887 177.769 176.870 0.020 0.000 1.194 23 L CA 0.348 55.203 54.840 0.025 0.000 0.823 23 L CB 0.068 42.149 42.059 0.037 0.000 1.374 23 L HN 0.398 nan 8.230 nan 0.000 0.507 24 N N -0.506 118.206 118.700 0.019 0.000 2.451 24 N HA 0.144 4.846 4.740 -0.063 0.000 0.271 24 N C -1.601 173.919 175.510 0.016 0.000 1.410 24 N CA -0.126 52.933 53.050 0.015 0.000 0.884 24 N CB 0.486 38.979 38.487 0.010 0.000 1.332 24 N HN 0.637 nan 8.380 nan 0.000 0.498 25 E N -1.617 118.596 120.200 0.023 0.000 2.381 25 E HA 0.112 4.425 4.350 -0.063 0.000 0.281 25 E C -1.139 175.485 176.600 0.039 0.000 1.151 25 E CA -0.998 55.416 56.400 0.023 0.000 0.904 25 E CB 0.259 29.967 29.700 0.013 0.000 1.234 25 E HN 0.147 nan 8.360 nan 0.000 0.427 26 E N 1.280 121.506 120.200 0.043 0.000 2.342 26 E HA 0.378 4.690 4.350 -0.063 0.000 0.257 26 E C -0.793 175.867 176.600 0.100 0.000 1.150 26 E CA -0.955 55.493 56.400 0.079 0.000 0.926 26 E CB 0.876 30.619 29.700 0.073 0.000 1.074 26 E HN 0.473 nan 8.360 nan 0.000 0.449 27 F N 1.391 121.341 119.950 0.000 0.000 2.467 27 F HA 0.267 4.757 4.527 -0.062 0.000 0.362 27 F C -0.169 175.633 175.800 0.005 0.000 1.090 27 F CA -0.335 57.665 58.000 0.000 0.000 1.202 27 F CB 0.635 39.631 39.000 -0.005 0.000 1.113 27 F HN 0.301 nan 8.300 nan 0.000 0.541 28 R N 7.316 127.299 120.500 -0.862 0.000 2.445 28 R HA 0.260 4.562 4.340 -0.063 0.000 0.308 28 R C -1.911 173.720 176.300 -1.115 0.000 0.961 28 R CA -1.730 53.916 56.100 -0.756 0.000 0.862 28 R CB 1.445 31.539 30.300 -0.345 0.000 1.144 28 R HN 0.416 nan 8.270 nan 0.000 0.447 29 P HA -0.227 nan 4.420 nan 0.000 0.218 29 P C 0.431 177.616 177.300 -0.191 0.000 1.146 29 P CA 1.322 64.243 63.100 -0.299 0.000 0.820 29 P CB 0.277 31.955 31.700 -0.037 0.000 0.778 30 E N -1.222 118.853 120.200 -0.207 0.000 2.418 30 E HA -0.066 4.246 4.350 -0.063 0.000 0.197 30 E C 1.531 178.076 176.600 -0.093 0.000 1.026 30 E CA 0.548 56.881 56.400 -0.112 0.000 0.862 30 E CB -0.382 29.260 29.700 -0.096 0.000 0.799 30 E HN 0.363 nan 8.360 nan 0.000 0.518 31 M N -0.083 119.428 119.600 -0.149 0.000 2.632 31 M HA -0.073 4.369 4.480 -0.063 0.000 0.256 31 M C 1.295 177.604 176.300 0.016 0.000 1.080 31 M CA 0.645 55.906 55.300 -0.066 0.000 1.084 31 M CB 0.257 32.813 32.600 -0.073 0.000 1.439 31 M HN 0.056 nan 8.290 nan 0.000 0.509 32 L N -0.518 120.725 121.223 0.033 0.000 2.638 32 L HA 0.203 4.505 4.340 -0.063 0.000 0.232 32 L C 0.931 177.839 176.870 0.064 0.000 1.099 32 L CA 0.450 55.335 54.840 0.076 0.000 0.883 32 L CB -0.558 41.574 42.059 0.121 0.000 1.136 32 L HN 0.331 nan 8.230 nan 0.000 0.492 33 Q N 0.829 120.651 119.800 0.037 0.000 2.264 33 Q HA 0.178 4.480 4.340 -0.063 0.000 0.296 33 Q C 1.165 177.205 176.000 0.066 0.000 1.103 33 Q CA 1.075 56.898 55.803 0.034 0.000 0.967 33 Q CB 0.135 28.881 28.738 0.012 0.000 1.090 33 Q HN 0.480 nan 8.270 nan 0.000 0.379 34 G N 3.242 112.102 108.800 0.100 0.000 2.153 34 G HA2 -0.243 3.679 3.960 -0.063 0.000 0.252 34 G HA3 -0.243 3.679 3.960 -0.063 0.000 0.252 34 G C -0.349 174.694 174.900 0.239 0.000 0.994 34 G CA 0.026 45.267 45.100 0.235 0.000 0.698 34 G HN 0.483 nan 8.290 nan 0.000 0.521 35 K N 0.675 121.175 120.400 0.168 0.000 2.276 35 K HA 0.354 4.636 4.320 -0.063 0.000 0.283 35 K C 0.611 177.300 176.600 0.148 0.000 1.044 35 K CA -0.210 56.150 56.287 0.121 0.000 0.944 35 K CB 1.108 33.660 32.500 0.087 0.000 1.012 35 K HN 0.356 nan 8.250 nan 0.000 0.472 36 K N 1.695 122.144 120.400 0.083 0.000 2.258 36 K HA 0.383 4.666 4.320 -0.063 0.000 0.284 36 K C -0.430 176.206 176.600 0.060 0.000 1.051 36 K CA -0.526 55.803 56.287 0.069 0.000 0.923 36 K CB 1.015 33.499 32.500 -0.026 0.000 1.046 36 K HN 0.195 nan 8.250 nan 0.000 0.474 37 V N 3.964 123.927 119.914 0.080 0.000 2.932 37 V HA 0.439 4.521 4.120 -0.063 0.000 0.307 37 V C -0.624 175.516 176.094 0.077 0.000 1.147 37 V CA -0.955 61.386 62.300 0.069 0.000 0.951 37 V CB 2.017 33.885 31.823 0.076 0.000 1.031 37 V HN 0.635 nan 8.190 nan 0.000 0.426 38 I N 2.928 123.542 120.570 0.073 0.000 2.474 38 I HA 0.672 4.804 4.170 -0.063 0.000 0.294 38 I C -0.991 175.186 176.117 0.101 0.000 1.005 38 I CA -0.948 60.423 61.300 0.119 0.000 1.113 38 I CB 2.165 40.245 38.000 0.133 0.000 1.289 38 I HN 0.307 nan 8.210 nan 0.000 0.436 39 V N 3.716 123.698 119.914 0.114 0.000 2.588 39 V HA 0.443 4.525 4.120 -0.063 0.000 0.304 39 V C 0.122 176.246 176.094 0.049 0.000 1.042 39 V CA -0.583 61.751 62.300 0.057 0.000 0.877 39 V CB 1.988 33.830 31.823 0.033 0.000 0.996 39 V HN 0.882 nan 8.190 nan 0.000 0.425 40 T N 0.186 114.753 114.554 0.022 0.000 2.925 40 T HA 0.628 4.941 4.350 -0.063 0.000 0.285 40 T C 0.925 175.655 174.700 0.049 0.000 1.021 40 T CA 0.171 62.273 62.100 0.003 0.000 1.042 40 T CB 1.542 70.451 68.868 0.068 0.000 1.037 40 T HN 2.037 nan 8.240 nan 0.000 0.481 41 G N 0.724 109.541 108.800 0.029 0.000 2.341 41 G HA2 -0.083 3.839 3.960 -0.063 0.000 0.292 41 G HA3 -0.083 3.839 3.960 -0.063 0.000 0.292 41 G C 0.735 175.637 174.900 0.002 0.000 1.021 41 G CA 0.164 45.294 45.100 0.050 0.000 0.905 41 G HN 1.576 nan 8.290 nan 0.000 0.508 42 A N -0.125 122.682 122.820 -0.022 0.000 2.337 42 A HA 0.535 4.817 4.320 -0.063 0.000 0.227 42 A C 2.240 179.773 177.584 -0.086 0.000 1.259 42 A CA 1.495 53.500 52.037 -0.055 0.000 0.870 42 A CB -0.200 18.779 19.000 -0.036 0.000 0.927 42 A HN 1.609 nan 8.150 nan 0.000 0.497 43 S N 0.146 115.807 115.700 -0.064 0.000 2.522 43 S HA 0.062 4.495 4.470 -0.063 0.000 0.227 43 S C 0.807 175.362 174.600 -0.076 0.000 0.986 43 S CA 0.617 58.772 58.200 -0.075 0.000 0.929 43 S CB -0.222 62.938 63.200 -0.066 0.000 0.769 43 S HN 0.696 nan 8.310 nan 0.000 0.529 44 K N -1.602 118.756 120.400 -0.070 0.000 2.395 44 K HA 0.618 4.900 4.320 -0.063 0.000 0.272 44 K C 0.937 177.498 176.600 -0.066 0.000 0.984 44 K CA -0.726 55.520 56.287 -0.067 0.000 0.816 44 K CB -0.417 32.061 32.500 -0.036 0.000 1.504 44 K HN 0.157 nan 8.250 nan 0.000 0.375 45 G N 1.119 109.892 108.800 -0.046 0.000 2.629 45 G HA2 -0.356 3.566 3.960 -0.063 0.000 0.335 45 G HA3 -0.356 3.566 3.960 -0.063 0.000 0.335 45 G C 0.918 175.789 174.900 -0.048 0.000 1.347 45 G CA 1.095 46.175 45.100 -0.032 0.000 0.979 45 G HN 0.629 nan 8.290 nan 0.000 0.534 46 I N 1.813 122.363 120.570 -0.033 0.000 2.335 46 I HA -0.057 4.075 4.170 -0.063 0.000 0.251 46 I C 3.000 179.077 176.117 -0.066 0.000 1.129 46 I CA 1.801 63.073 61.300 -0.046 0.000 1.402 46 I CB -0.592 37.384 38.000 -0.039 0.000 1.069 46 I HN 0.583 nan 8.210 nan 0.000 0.424 47 G N 0.694 109.457 108.800 -0.061 0.000 2.404 47 G HA2 -0.284 3.638 3.960 -0.063 0.000 0.215 47 G HA3 -0.284 3.638 3.960 -0.063 0.000 0.215 47 G C 1.716 176.532 174.900 -0.140 0.000 1.174 47 G CA 0.857 45.914 45.100 -0.072 0.000 0.780 47 G HN 0.336 nan 8.290 nan 0.000 0.537 48 R N 0.427 120.808 120.500 -0.198 0.000 2.091 48 R HA -0.094 4.208 4.340 -0.063 0.000 0.238 48 R C 2.315 178.271 176.300 -0.574 0.000 1.136 48 R CA 1.819 57.673 56.100 -0.410 0.000 0.959 48 R CB -0.219 29.861 30.300 -0.366 0.000 0.856 48 R HN 0.260 nan 8.270 nan 0.000 0.437 49 E N 0.628 120.665 120.200 -0.272 0.000 2.047 49 E HA -0.210 4.102 4.350 -0.063 0.000 0.191 49 E C 2.098 178.727 176.600 0.049 0.000 0.987 49 E CA 1.539 57.889 56.400 -0.082 0.000 0.799 49 E CB -0.346 29.378 29.700 0.040 0.000 0.752 49 E HN 0.470 nan 8.360 nan 0.000 0.449 50 M N 0.621 120.211 119.600 -0.017 0.000 2.089 50 M HA -0.241 4.201 4.480 -0.063 0.000 0.257 50 M C 2.382 178.705 176.300 0.038 0.000 1.071 50 M CA 1.907 57.208 55.300 0.002 0.000 1.096 50 M CB -0.365 32.204 32.600 -0.051 0.000 1.330 50 M HN 0.117 nan 8.290 nan 0.000 0.403 51 A N -0.245 122.541 122.820 -0.056 0.000 1.865 51 A HA -0.209 4.074 4.320 -0.063 0.000 0.217 51 A C 1.806 179.453 177.584 0.104 0.000 1.191 51 A CA 1.689 53.711 52.037 -0.026 0.000 0.623 51 A CB -1.131 17.787 19.000 -0.137 0.000 0.826 51 A HN 0.469 nan 8.150 nan 0.000 0.444 52 Y N -0.119 120.201 120.300 0.034 0.000 2.070 52 Y HA -0.226 4.286 4.550 -0.062 0.000 0.280 52 Y C 2.604 178.513 175.900 0.015 0.000 1.148 52 Y CA 1.021 59.121 58.100 0.000 0.000 1.125 52 Y CB -1.473 36.935 38.460 -0.088 0.000 0.975 52 Y HN 0.476 nan 8.280 nan 0.000 0.492 53 H N -0.207 118.962 119.070 0.165 0.000 2.362 53 H HA -0.202 4.317 4.556 -0.063 0.000 0.294 53 H C 2.321 177.708 175.328 0.100 0.000 1.113 53 H CA 2.034 58.145 56.048 0.104 0.000 1.253 53 H CB -0.434 29.359 29.762 0.052 0.000 1.363 53 H HN 0.312 nan 8.280 nan 0.000 0.494 54 L N -0.084 121.268 121.223 0.215 0.000 2.007 54 L HA -0.115 4.187 4.340 -0.063 0.000 0.205 54 L C 3.059 179.999 176.870 0.117 0.000 1.073 54 L CA 0.925 55.855 54.840 0.150 0.000 0.744 54 L CB -0.574 41.556 42.059 0.119 0.000 0.898 54 L HN 0.179 nan 8.230 nan 0.000 0.435 55 A N 0.240 123.132 122.820 0.120 0.000 1.903 55 A HA -0.323 3.959 4.320 -0.063 0.000 0.219 55 A C 2.315 179.935 177.584 0.060 0.000 1.191 55 A CA 2.341 54.429 52.037 0.085 0.000 0.638 55 A CB -0.660 18.411 19.000 0.118 0.000 0.823 55 A HN 0.371 nan 8.150 nan 0.000 0.451 56 K N -1.159 119.287 120.400 0.076 0.000 2.519 56 K HA 0.012 4.294 4.320 -0.063 0.000 0.196 56 K C 1.153 177.786 176.600 0.055 0.000 1.041 56 K CA 1.210 57.526 56.287 0.048 0.000 0.954 56 K CB -0.198 32.319 32.500 0.029 0.000 0.774 56 K HN 0.592 nan 8.250 nan 0.000 0.480 57 M N -1.376 118.268 119.600 0.073 0.000 2.306 57 M HA 0.219 4.661 4.480 -0.063 0.000 0.292 57 M C 0.617 176.939 176.300 0.036 0.000 1.018 57 M CA 0.331 55.670 55.300 0.065 0.000 1.007 57 M CB 1.646 34.310 32.600 0.108 0.000 1.510 57 M HN 0.216 nan 8.290 nan 0.000 0.537 58 G N 1.616 110.428 108.800 0.021 0.000 2.149 58 G HA2 -0.160 3.762 3.960 -0.063 0.000 0.235 58 G HA3 -0.160 3.762 3.960 -0.063 0.000 0.235 58 G C 0.077 174.955 174.900 -0.037 0.000 1.018 58 G CA 0.068 45.156 45.100 -0.020 0.000 0.728 58 G HN 0.677 nan 8.290 nan 0.000 0.508 59 A N 0.267 123.092 122.820 0.008 0.000 2.351 59 A HA 0.658 4.940 4.320 -0.063 0.000 0.257 59 A C 0.615 178.190 177.584 -0.015 0.000 1.087 59 A CA -0.414 51.648 52.037 0.042 0.000 0.798 59 A CB 0.296 19.350 19.000 0.089 0.000 1.033 59 A HN 0.497 nan 8.150 nan 0.000 0.488 60 H N -0.298 118.805 119.070 0.056 0.000 2.629 60 H HA 0.426 4.944 4.556 -0.063 0.000 0.357 60 H C -0.844 174.529 175.328 0.076 0.000 1.121 60 H CA 0.234 56.322 56.048 0.067 0.000 1.406 60 H CB 1.140 30.936 29.762 0.057 0.000 1.456 60 H HN 0.308 nan 8.280 nan 0.000 0.579 61 V N 3.552 123.587 119.914 0.203 0.000 2.711 61 V HA 0.123 4.205 4.120 -0.063 0.000 0.304 61 V C -0.639 175.565 176.094 0.185 0.000 1.097 61 V CA -0.720 61.677 62.300 0.161 0.000 0.906 61 V CB 2.334 34.231 31.823 0.125 0.000 1.015 61 V HN 0.455 nan 8.190 nan 0.000 0.427 62 V N 5.667 125.683 119.914 0.170 0.000 2.448 62 V HA 0.704 4.786 4.120 -0.063 0.000 0.295 62 V C -0.205 176.038 176.094 0.247 0.000 1.025 62 V CA -0.676 61.750 62.300 0.211 0.000 0.859 62 V CB 1.837 33.748 31.823 0.147 0.000 0.988 62 V HN 0.743 nan 8.190 nan 0.000 0.431 63 V N 1.588 121.660 119.914 0.263 0.000 2.919 63 V HA 0.986 5.068 4.120 -0.063 0.000 0.316 63 V C -0.371 175.854 176.094 0.219 0.000 1.077 63 V CA -0.307 62.112 62.300 0.198 0.000 0.977 63 V CB 2.014 33.909 31.823 0.121 0.000 1.039 63 V HN 0.873 nan 8.190 nan 0.000 0.441 64 T N 0.962 115.561 114.554 0.075 0.000 2.843 64 T HA 0.918 5.231 4.350 -0.063 0.000 0.302 64 T C -0.667 173.993 174.700 -0.067 0.000 1.232 64 T CA 0.404 62.495 62.100 -0.015 0.000 1.009 64 T CB 1.623 70.272 68.868 -0.366 0.000 1.254 64 T HN 2.473 nan 8.240 nan 0.000 0.504 65 A N 1.820 124.603 122.820 -0.062 0.000 2.343 65 A HA 0.536 4.818 4.320 -0.063 0.000 0.296 65 A C 0.214 177.747 177.584 -0.085 0.000 1.020 65 A CA -0.413 51.579 52.037 -0.075 0.000 0.579 65 A CB 0.131 19.100 19.000 -0.051 0.000 1.441 65 A HN 0.766 nan 8.150 nan 0.000 0.552 66 R N 0.114 120.561 120.500 -0.087 0.000 2.100 66 R HA 0.128 4.431 4.340 -0.063 0.000 0.220 66 R C 0.898 177.154 176.300 -0.072 0.000 1.091 66 R CA 1.199 57.236 56.100 -0.104 0.000 0.986 66 R CB -0.001 30.244 30.300 -0.092 0.000 0.888 66 R HN 0.561 nan 8.270 nan 0.000 0.444 67 S N 1.589 117.251 115.700 -0.063 0.000 2.405 67 S HA 0.047 4.479 4.470 -0.063 0.000 0.291 67 S C 1.157 175.698 174.600 -0.098 0.000 1.137 67 S CA -0.494 57.668 58.200 -0.064 0.000 1.061 67 S CB 0.640 63.806 63.200 -0.057 0.000 1.001 67 S HN 0.294 nan 8.310 nan 0.000 0.507 68 K N 4.008 124.364 120.400 -0.073 0.000 2.057 68 K HA -0.131 4.152 4.320 -0.063 0.000 0.206 68 K C 1.194 177.670 176.600 -0.207 0.000 1.050 68 K CA 1.472 57.681 56.287 -0.130 0.000 0.935 68 K CB -0.287 32.249 32.500 0.060 0.000 0.715 68 K HN 0.480 nan 8.250 nan 0.000 0.439 69 E N 1.300 121.440 120.200 -0.100 0.000 2.026 69 E HA -0.195 4.118 4.350 -0.063 0.000 0.206 69 E C 2.209 178.738 176.600 -0.118 0.000 1.028 69 E CA 2.886 59.237 56.400 -0.082 0.000 0.845 69 E CB -0.886 28.788 29.700 -0.042 0.000 0.772 69 E HN 0.610 nan 8.360 nan 0.000 0.462 70 T N 0.278 114.769 114.554 -0.105 0.000 2.759 70 T HA -0.133 4.179 4.350 -0.063 0.000 0.269 70 T C 1.999 176.616 174.700 -0.139 0.000 1.042 70 T CA 1.093 63.139 62.100 -0.091 0.000 1.140 70 T CB -0.411 68.417 68.868 -0.066 0.000 0.864 70 T HN 0.016 nan 8.240 nan 0.000 0.455 71 L N 0.610 121.683 121.223 -0.250 0.000 2.083 71 L HA -0.140 4.162 4.340 -0.063 0.000 0.209 71 L C 3.089 179.717 176.870 -0.403 0.000 1.083 71 L CA 1.358 55.981 54.840 -0.362 0.000 0.752 71 L CB -0.648 41.053 42.059 -0.597 0.000 0.899 71 L HN 0.296 nan 8.230 nan 0.000 0.433 72 Q N 0.012 119.555 119.800 -0.428 0.000 2.096 72 Q HA -0.250 4.053 4.340 -0.063 0.000 0.204 72 Q C 2.232 178.212 176.000 -0.032 0.000 0.982 72 Q CA 1.724 57.415 55.803 -0.187 0.000 0.850 72 Q CB -0.036 28.654 28.738 -0.080 0.000 0.901 72 Q HN 0.411 nan 8.270 nan 0.000 0.422 73 K N -0.278 120.107 120.400 -0.024 0.000 2.057 73 K HA -0.123 4.159 4.320 -0.063 0.000 0.207 73 K C 2.051 178.724 176.600 0.122 0.000 1.049 73 K CA 1.313 57.631 56.287 0.051 0.000 0.931 73 K CB -0.111 32.417 32.500 0.047 0.000 0.714 73 K HN 0.009 nan 8.250 nan 0.000 0.440 74 V N 0.848 120.816 119.914 0.090 0.000 2.287 74 V HA -0.246 3.836 4.120 -0.063 0.000 0.248 74 V C 2.214 178.443 176.094 0.225 0.000 1.053 74 V CA 1.573 63.978 62.300 0.176 0.000 1.027 74 V CB -0.371 31.458 31.823 0.011 0.000 0.646 74 V HN 0.101 nan 8.190 nan 0.000 0.447 75 V N 0.946 120.940 119.914 0.134 0.000 2.261 75 V HA -0.251 3.831 4.120 -0.063 0.000 0.246 75 V C 2.722 178.885 176.094 0.115 0.000 1.047 75 V CA 2.354 64.736 62.300 0.137 0.000 1.015 75 V CB -0.888 31.042 31.823 0.178 0.000 0.642 75 V HN 0.774 nan 8.190 nan 0.000 0.446 76 S N -0.216 115.545 115.700 0.101 0.000 2.359 76 S HA -0.373 4.059 4.470 -0.063 0.000 0.222 76 S C 2.060 176.699 174.600 0.065 0.000 1.038 76 S CA 1.957 60.196 58.200 0.064 0.000 1.051 76 S CB -1.032 62.198 63.200 0.050 0.000 0.944 76 S HN 0.700 nan 8.310 nan 0.000 0.433 77 H N 0.930 119.997 119.070 -0.005 0.000 2.426 77 H HA -0.091 4.427 4.556 -0.062 0.000 0.298 77 H C 2.184 177.450 175.328 -0.104 0.000 1.107 77 H CA 1.477 57.465 56.048 -0.101 0.000 1.298 77 H CB -0.827 28.819 29.762 -0.193 0.000 1.377 77 H HN 0.526 nan 8.280 nan 0.000 0.519 78 C N 0.065 119.494 119.300 0.215 0.000 2.440 78 C HA -0.056 4.366 4.460 -0.063 0.000 0.278 78 C C 3.116 178.147 174.990 0.067 0.000 1.295 78 C CA 0.409 59.542 59.018 0.193 0.000 1.738 78 C CB -0.983 26.884 27.740 0.212 0.000 1.987 78 C HN 0.458 nan 8.230 nan 0.000 0.492 79 L N 0.379 121.615 121.223 0.023 0.000 2.046 79 L HA -0.150 4.153 4.340 -0.063 0.000 0.208 79 L C 2.500 179.341 176.870 -0.048 0.000 1.077 79 L CA 1.479 56.306 54.840 -0.022 0.000 0.747 79 L CB -0.801 41.238 42.059 -0.033 0.000 0.896 79 L HN 0.374 nan 8.230 nan 0.000 0.432 80 E N 0.181 120.329 120.200 -0.088 0.000 2.333 80 E HA -0.200 4.113 4.350 -0.063 0.000 0.200 80 E C 1.611 178.136 176.600 -0.125 0.000 1.010 80 E CA 0.932 57.244 56.400 -0.147 0.000 0.841 80 E CB -0.038 29.484 29.700 -0.298 0.000 0.757 80 E HN 0.569 nan 8.360 nan 0.000 0.508 81 L N -1.917 119.261 121.223 -0.076 0.000 2.858 81 L HA 0.339 4.641 4.340 -0.063 0.000 0.251 81 L C 1.048 177.904 176.870 -0.024 0.000 1.149 81 L CA 0.174 54.983 54.840 -0.050 0.000 0.955 81 L CB 0.879 42.925 42.059 -0.021 0.000 1.289 81 L HN 0.096 nan 8.230 nan 0.000 0.542 82 G N 0.983 109.767 108.800 -0.027 0.000 2.155 82 G HA2 -0.090 3.833 3.960 -0.063 0.000 0.135 82 G HA3 -0.090 3.833 3.960 -0.063 0.000 0.135 82 G C 0.197 175.077 174.900 -0.032 0.000 1.023 82 G CA -0.265 44.818 45.100 -0.028 0.000 0.688 82 G HN 0.377 nan 8.290 nan 0.000 0.499 83 A N 0.290 123.092 122.820 -0.030 0.000 2.451 83 A HA 0.792 5.074 4.320 -0.063 0.000 0.266 83 A C 1.783 179.298 177.584 -0.116 0.000 1.119 83 A CA 1.017 53.026 52.037 -0.048 0.000 0.786 83 A CB 0.411 19.404 19.000 -0.013 0.000 1.061 83 A HN 1.885 nan 8.150 nan 0.000 0.503 84 A N 3.163 125.849 122.820 -0.223 0.000 1.884 84 A HA 0.057 4.340 4.320 -0.063 0.000 0.219 84 A C 1.409 178.796 177.584 -0.329 0.000 1.197 84 A CA 2.189 53.977 52.037 -0.415 0.000 0.637 84 A CB -0.688 17.742 19.000 -0.950 0.000 0.827 84 A HN 1.709 nan 8.150 nan 0.000 0.450 85 S N -3.807 111.739 115.700 -0.255 0.000 2.651 85 S HA 0.781 5.213 4.470 -0.063 0.000 0.279 85 S C -0.724 173.886 174.600 0.018 0.000 1.148 85 S CA -0.206 58.004 58.200 0.017 0.000 0.837 85 S CB 1.764 65.153 63.200 0.315 0.000 1.138 85 S HN 1.738 nan 8.310 nan 0.000 0.478 86 A N 1.359 124.117 122.820 -0.103 0.000 2.513 86 A HA 0.697 4.979 4.320 -0.063 0.000 0.285 86 A C -1.132 176.209 177.584 -0.406 0.000 1.047 86 A CA -0.626 51.346 52.037 -0.107 0.000 0.864 86 A CB 0.534 19.504 19.000 -0.049 0.000 1.373 86 A HN 0.862 nan 8.150 nan 0.000 0.403 87 H N 0.645 119.795 119.070 0.134 0.000 2.990 87 H HA 0.656 5.174 4.556 -0.063 0.000 0.343 87 H C -1.339 174.116 175.328 0.211 0.000 1.270 87 H CA -0.332 55.794 56.048 0.129 0.000 1.118 87 H CB 2.249 32.031 29.762 0.034 0.000 1.861 87 H HN 0.864 nan 8.280 nan 0.000 0.544 88 Y N -0.776 119.665 120.300 0.236 0.000 2.609 88 Y HA 0.756 5.269 4.550 -0.063 0.000 0.342 88 Y C -1.589 174.442 175.900 0.218 0.000 1.058 88 Y CA -1.248 56.974 58.100 0.203 0.000 1.055 88 Y CB 1.451 39.995 38.460 0.140 0.000 1.292 88 Y HN 0.421 nan 8.280 nan 0.000 0.476 89 I N 2.202 123.033 120.570 0.435 0.000 2.534 89 I HA 0.623 4.756 4.170 -0.063 0.000 0.286 89 I C -0.835 175.571 176.117 0.483 0.000 1.094 89 I CA -1.070 60.460 61.300 0.383 0.000 1.055 89 I CB 2.049 40.328 38.000 0.464 0.000 1.225 89 I HN 0.917 nan 8.210 nan 0.000 0.435 90 A N 4.527 127.592 122.820 0.408 0.000 2.301 90 A HA 0.946 5.229 4.320 -0.063 0.000 0.298 90 A C 0.239 177.775 177.584 -0.080 0.000 1.185 90 A CA 0.014 52.171 52.037 0.201 0.000 0.830 90 A CB 0.657 19.761 19.000 0.173 0.000 1.112 90 A HN 0.945 nan 8.150 nan 0.000 0.508 91 G N -0.344 108.215 108.800 -0.402 0.000 2.451 91 G HA2 0.496 4.419 3.960 -0.063 0.000 0.292 91 G HA3 0.496 4.419 3.960 -0.063 0.000 0.292 91 G C -0.864 173.575 174.900 -0.769 0.000 1.427 91 G CA 0.141 44.573 45.100 -1.114 0.000 0.792 91 G HN 0.925 nan 8.290 nan 0.000 0.498 92 T N 0.765 114.920 114.554 -0.666 0.000 2.767 92 T HA 0.419 4.732 4.350 -0.063 0.000 0.284 92 T C 1.344 175.961 174.700 -0.137 0.000 0.973 92 T CA -0.600 61.328 62.100 -0.286 0.000 0.996 92 T CB 0.622 69.392 68.868 -0.163 0.000 0.927 92 T HN 0.320 nan 8.240 nan 0.000 0.456 93 M N 3.464 123.040 119.600 -0.040 0.000 2.682 93 M HA 0.113 4.555 4.480 -0.063 0.000 0.235 93 M C 1.555 177.915 176.300 0.101 0.000 1.114 93 M CA 0.562 55.897 55.300 0.058 0.000 1.053 93 M CB -0.671 31.895 32.600 -0.056 0.000 1.599 93 M HN 0.740 nan 8.290 nan 0.000 0.520 94 E N 0.395 120.630 120.200 0.058 0.000 2.418 94 E HA -0.098 4.214 4.350 -0.063 0.000 0.197 94 E C 0.139 176.774 176.600 0.059 0.000 1.026 94 E CA 0.452 56.887 56.400 0.059 0.000 0.862 94 E CB 0.199 29.920 29.700 0.034 0.000 0.799 94 E HN 0.346 nan 8.360 nan 0.000 0.518 95 D N 0.202 120.649 120.400 0.077 0.000 2.453 95 D HA 0.065 4.667 4.640 -0.063 0.000 0.238 95 D C 0.971 177.356 176.300 0.141 0.000 1.088 95 D CA -0.325 53.734 54.000 0.097 0.000 0.854 95 D CB 0.937 41.792 40.800 0.092 0.000 1.076 95 D HN -0.197 nan 8.370 nan 0.000 0.533 96 M N 1.966 121.624 119.600 0.096 0.000 2.374 96 M HA -0.068 4.374 4.480 -0.063 0.000 0.264 96 M C 1.664 178.016 176.300 0.087 0.000 1.067 96 M CA 0.823 56.171 55.300 0.081 0.000 1.103 96 M CB -1.093 31.534 32.600 0.044 0.000 1.402 96 M HN 0.294 nan 8.290 nan 0.000 0.444 97 T N 0.846 115.460 114.554 0.100 0.000 2.737 97 T HA -0.123 4.190 4.350 -0.063 0.000 0.265 97 T C 1.542 176.320 174.700 0.130 0.000 1.038 97 T CA 1.137 63.294 62.100 0.094 0.000 1.144 97 T CB -0.424 68.497 68.868 0.088 0.000 0.866 97 T HN 0.265 nan 8.240 nan 0.000 0.434 98 F N 2.546 122.517 119.950 0.035 0.000 2.025 98 F HA -0.124 4.364 4.527 -0.063 0.000 0.297 98 F C 2.517 178.368 175.800 0.085 0.000 1.132 98 F CA 1.296 59.327 58.000 0.050 0.000 1.191 98 F CB -1.080 37.929 39.000 0.015 0.000 0.963 98 F HN 0.156 nan 8.300 nan 0.000 0.481 99 A N -0.081 122.789 122.820 0.084 0.000 1.881 99 A HA -0.384 3.898 4.320 -0.063 0.000 0.219 99 A C 2.206 179.776 177.584 -0.023 0.000 1.215 99 A CA 2.402 54.431 52.037 -0.012 0.000 0.648 99 A CB -1.473 17.570 19.000 0.072 0.000 0.832 99 A HN 0.645 nan 8.150 nan 0.000 0.455 100 E N -0.724 119.475 120.200 -0.002 0.000 2.033 100 E HA -0.295 4.018 4.350 -0.063 0.000 0.199 100 E C 2.259 178.825 176.600 -0.057 0.000 1.011 100 E CA 1.811 58.203 56.400 -0.013 0.000 0.815 100 E CB -0.238 29.464 29.700 0.003 0.000 0.755 100 E HN 0.760 nan 8.360 nan 0.000 0.451 101 Q N -0.657 119.102 119.800 -0.068 0.000 2.170 101 Q HA -0.171 4.131 4.340 -0.063 0.000 0.203 101 Q C 2.057 177.954 176.000 -0.172 0.000 0.976 101 Q CA 1.335 57.083 55.803 -0.092 0.000 0.858 101 Q CB -0.265 28.452 28.738 -0.036 0.000 0.907 101 Q HN 0.398 nan 8.270 nan 0.000 0.433 102 F N 0.341 120.014 119.950 -0.461 0.000 2.202 102 F HA -0.219 4.270 4.527 -0.062 0.000 0.301 102 F C 1.718 177.352 175.800 -0.277 0.000 1.082 102 F CA 1.069 58.750 58.000 -0.532 0.000 1.313 102 F CB -0.079 38.357 39.000 -0.940 0.000 1.024 102 F HN -0.186 nan 8.300 nan 0.000 0.495 103 V N 0.382 120.003 119.914 -0.488 0.000 2.446 103 V HA -0.123 3.960 4.120 -0.063 0.000 0.244 103 V C 2.768 178.637 176.094 -0.375 0.000 1.039 103 V CA 1.336 63.334 62.300 -0.504 0.000 1.045 103 V CB -1.213 30.512 31.823 -0.164 0.000 0.681 103 V HN 0.481 nan 8.190 nan 0.000 0.459 104 A N -0.468 122.204 122.820 -0.246 0.000 1.849 104 A HA -0.376 3.906 4.320 -0.063 0.000 0.217 104 A C 2.235 179.688 177.584 -0.217 0.000 1.202 104 A CA 2.578 54.505 52.037 -0.183 0.000 0.629 104 A CB -0.809 18.116 19.000 -0.125 0.000 0.834 104 A HN 0.568 nan 8.150 nan 0.000 0.447 105 Q N -0.903 118.752 119.800 -0.241 0.000 2.112 105 Q HA -0.194 4.109 4.340 -0.063 0.000 0.206 105 Q C 2.224 178.061 176.000 -0.273 0.000 0.987 105 Q CA 1.867 57.538 55.803 -0.221 0.000 0.858 105 Q CB -0.339 28.291 28.738 -0.179 0.000 0.905 105 Q HN 0.653 nan 8.270 nan 0.000 0.420 106 A N 0.070 122.626 122.820 -0.439 0.000 1.930 106 A HA -0.065 4.217 4.320 -0.063 0.000 0.217 106 A C 2.231 179.658 177.584 -0.261 0.000 1.175 106 A CA 1.429 53.228 52.037 -0.396 0.000 0.627 106 A CB -1.100 17.508 19.000 -0.654 0.000 0.815 106 A HN 0.590 nan 8.150 nan 0.000 0.443 107 G N -0.373 108.274 108.800 -0.256 0.000 2.440 107 G HA2 -0.244 3.678 3.960 -0.063 0.000 0.218 107 G HA3 -0.244 3.678 3.960 -0.063 0.000 0.218 107 G C 1.712 176.526 174.900 -0.143 0.000 1.154 107 G CA 1.127 46.125 45.100 -0.171 0.000 0.767 107 G HN 0.499 nan 8.290 nan 0.000 0.552 108 K N -0.591 119.720 120.400 -0.147 0.000 2.002 108 K HA -0.015 4.268 4.320 -0.063 0.000 0.209 108 K C 2.451 178.975 176.600 -0.127 0.000 1.048 108 K CA 0.981 57.194 56.287 -0.123 0.000 0.930 108 K CB -0.437 31.993 32.500 -0.116 0.000 0.714 108 K HN 0.234 nan 8.250 nan 0.000 0.438 109 L N 1.203 122.336 121.223 -0.150 0.000 2.089 109 L HA -0.200 4.103 4.340 -0.063 0.000 0.213 109 L C 2.069 178.857 176.870 -0.137 0.000 1.079 109 L CA 1.783 56.522 54.840 -0.167 0.000 0.758 109 L CB -0.208 41.723 42.059 -0.215 0.000 0.891 109 L HN 0.261 nan 8.230 nan 0.000 0.433 110 M N -2.612 116.915 119.600 -0.122 0.000 2.516 110 M HA 0.271 4.714 4.480 -0.063 0.000 0.259 110 M C 1.313 177.520 176.300 -0.156 0.000 1.146 110 M CA 0.755 55.980 55.300 -0.125 0.000 1.122 110 M CB 0.325 32.867 32.600 -0.098 0.000 1.341 110 M HN 0.343 nan 8.290 nan 0.000 0.478 111 G N 1.440 110.165 108.800 -0.125 0.000 2.142 111 G HA2 -0.001 3.921 3.960 -0.063 0.000 0.225 111 G HA3 -0.001 3.921 3.960 -0.063 0.000 0.225 111 G C 0.227 175.066 174.900 -0.102 0.000 1.015 111 G CA -0.023 45.011 45.100 -0.109 0.000 0.716 111 G HN 0.853 nan 8.290 nan 0.000 0.508 112 G N -1.744 106.995 108.800 -0.101 0.000 2.340 112 G HA2 0.573 4.495 3.960 -0.063 0.000 0.282 112 G HA3 0.573 4.495 3.960 -0.063 0.000 0.282 112 G C -1.661 173.194 174.900 -0.076 0.000 1.312 112 G CA -0.008 45.043 45.100 -0.083 0.000 0.942 112 G HN 1.717 nan 8.290 nan 0.000 0.495 113 L N -0.300 120.890 121.223 -0.054 0.000 2.611 113 L HA 0.662 4.964 4.340 -0.063 0.000 0.260 113 L C -0.643 176.218 176.870 -0.015 0.000 0.924 113 L CA -0.439 54.380 54.840 -0.035 0.000 0.901 113 L CB 2.079 44.113 42.059 -0.042 0.000 1.369 113 L HN 0.627 nan 8.230 nan 0.000 0.415 114 D N 3.869 124.270 120.400 0.003 0.000 2.454 114 D HA 0.240 4.842 4.640 -0.063 0.000 0.219 114 D C -0.080 176.236 176.300 0.025 0.000 1.081 114 D CA 0.555 54.564 54.000 0.014 0.000 0.867 114 D CB 1.060 41.875 40.800 0.024 0.000 1.054 114 D HN 0.470 nan 8.370 nan 0.000 0.500 115 M N 1.277 120.894 119.600 0.028 0.000 2.325 115 M HA 0.309 4.751 4.480 -0.063 0.000 0.285 115 M C -2.411 173.907 176.300 0.029 0.000 1.119 115 M CA -0.777 54.542 55.300 0.031 0.000 0.959 115 M CB 2.613 35.234 32.600 0.036 0.000 1.737 115 M HN -0.144 nan 8.290 nan 0.000 0.486 116 L N 6.067 127.305 121.223 0.026 0.000 2.341 116 L HA 0.767 5.070 4.340 -0.063 0.000 0.278 116 L C -1.955 174.909 176.870 -0.009 0.000 1.005 116 L CA -0.186 54.667 54.840 0.022 0.000 0.818 116 L CB 1.814 43.893 42.059 0.034 0.000 1.259 116 L HN 0.791 nan 8.230 nan 0.000 0.418 117 I N 6.265 126.824 120.570 -0.019 0.000 2.439 117 I HA 0.343 4.476 4.170 -0.063 0.000 0.283 117 I C -0.949 175.101 176.117 -0.112 0.000 1.023 117 I CA -0.370 60.893 61.300 -0.062 0.000 1.100 117 I CB 1.481 39.458 38.000 -0.038 0.000 1.238 117 I HN 0.470 nan 8.210 nan 0.000 0.445 118 L N 6.459 127.536 121.223 -0.244 0.000 2.264 118 L HA 0.468 4.771 4.340 -0.063 0.000 0.289 118 L C 0.729 177.350 176.870 -0.414 0.000 1.044 118 L CA -0.120 54.397 54.840 -0.539 0.000 0.807 118 L CB 0.927 42.351 42.059 -1.058 0.000 1.192 118 L HN 0.696 nan 8.230 nan 0.000 0.425 119 N N 1.223 119.801 118.700 -0.203 0.000 2.026 119 N HA -0.059 4.643 4.740 -0.063 0.000 0.239 119 N C 0.334 175.906 175.510 0.105 0.000 1.283 119 N CA -0.227 52.826 53.050 0.006 0.000 0.816 119 N CB 0.514 39.002 38.487 0.001 0.000 1.263 119 N HN 0.843 nan 8.380 nan 0.000 0.470 120 H N 1.804 120.924 119.070 0.082 0.000 2.998 120 H HA 0.344 4.863 4.556 -0.061 0.000 0.353 120 H C 0.902 176.367 175.328 0.228 0.000 1.099 120 H CA 0.222 56.347 56.048 0.128 0.000 1.393 120 H CB 0.534 30.348 29.762 0.087 0.000 1.343 120 H HN 0.187 nan 8.280 nan 0.000 0.609 121 I N -1.817 118.866 120.570 0.187 0.000 3.279 121 I HA 0.480 4.612 4.170 -0.063 0.000 0.315 121 I C -0.592 175.629 176.117 0.173 0.000 1.225 121 I CA -1.153 60.230 61.300 0.138 0.000 0.947 121 I CB 2.367 40.468 38.000 0.168 0.000 1.293 121 I HN 0.684 nan 8.210 nan 0.000 0.468 122 T N 1.290 115.940 114.554 0.160 0.000 2.874 122 T HA 0.294 4.607 4.350 -0.063 0.000 0.281 122 T C 0.089 174.894 174.700 0.176 0.000 0.994 122 T CA -0.389 61.809 62.100 0.163 0.000 1.015 122 T CB 0.333 69.295 68.868 0.157 0.000 1.028 122 T HN 0.629 nan 8.240 nan 0.000 0.523 123 N N 2.079 120.873 118.700 0.158 0.000 2.492 123 N HA 0.279 4.982 4.740 -0.063 0.000 0.260 123 N C -0.387 175.225 175.510 0.170 0.000 1.215 123 N CA 0.290 53.415 53.050 0.125 0.000 0.923 123 N CB 1.097 39.632 38.487 0.081 0.000 1.092 123 N HN 0.614 nan 8.380 nan 0.000 0.448 124 T N -0.577 114.040 114.554 0.106 0.000 2.982 124 T HA 0.457 4.769 4.350 -0.063 0.000 0.321 124 T C -1.025 173.680 174.700 0.009 0.000 1.229 124 T CA -0.707 61.450 62.100 0.095 0.000 1.044 124 T CB 0.411 69.433 68.868 0.257 0.000 1.184 124 T HN 0.425 nan 8.240 nan 0.000 0.477 125 S N 3.789 119.473 115.700 -0.026 0.000 2.681 125 S HA 0.725 5.158 4.470 -0.063 0.000 0.299 125 S C -0.122 174.484 174.600 0.010 0.000 1.113 125 S CA -1.089 57.101 58.200 -0.017 0.000 1.013 125 S CB 0.872 64.058 63.200 -0.023 0.000 1.076 125 S HN 0.744 nan 8.310 nan 0.000 0.534 126 L N 2.194 123.427 121.223 0.016 0.000 2.433 126 L HA 0.371 4.673 4.340 -0.063 0.000 0.275 126 L C -0.106 176.795 176.870 0.051 0.000 1.128 126 L CA 0.079 54.947 54.840 0.047 0.000 0.875 126 L CB -0.616 41.470 42.059 0.046 0.000 1.171 126 L HN 0.753 nan 8.230 nan 0.000 0.463 127 N N 2.507 121.257 118.700 0.084 0.000 2.504 127 N HA 0.430 5.132 4.740 -0.063 0.000 0.268 127 N C -1.146 174.445 175.510 0.134 0.000 1.184 127 N CA -0.952 52.149 53.050 0.086 0.000 0.875 127 N CB 1.905 40.454 38.487 0.104 0.000 1.630 127 N HN 0.340 nan 8.380 nan 0.000 0.486 128 L N 1.501 122.783 121.223 0.098 0.000 2.514 128 L HA 0.145 4.447 4.340 -0.063 0.000 0.280 128 L C -0.031 177.025 176.870 0.309 0.000 1.223 128 L CA 0.265 55.193 54.840 0.146 0.000 0.864 128 L CB 0.035 42.133 42.059 0.066 0.000 1.118 128 L HN 0.495 nan 8.230 nan 0.000 0.494 129 F N 3.401 123.460 119.950 0.182 0.000 2.412 129 F HA 0.194 4.679 4.527 -0.071 0.000 0.348 129 F C 1.032 176.998 175.800 0.277 0.000 1.102 129 F CA -0.081 58.036 58.000 0.196 0.000 1.196 129 F CB 0.384 39.413 39.000 0.048 0.000 1.144 129 F HN 0.531 nan 8.300 nan 0.000 0.541 130 H N 2.809 121.328 119.070 -0.918 0.000 3.022 130 H HA 0.277 4.791 4.556 -0.070 0.000 0.180 130 H C -0.105 174.703 175.328 -0.867 0.000 1.111 130 H CA 0.532 56.201 56.048 -0.632 0.000 1.304 130 H CB -0.449 29.117 29.762 -0.326 0.000 1.290 130 H HN 0.535 nan 8.280 nan 0.000 0.441 131 D N 0.606 120.511 120.400 -0.826 0.000 2.562 131 D HA 0.031 4.633 4.640 -0.063 0.000 0.246 131 D C -0.490 175.521 176.300 -0.482 0.000 1.347 131 D CA -0.217 53.468 54.000 -0.525 0.000 0.800 131 D CB 0.067 40.757 40.800 -0.184 0.000 1.111 131 D HN 0.328 nan 8.370 nan 0.000 0.508 132 D N 1.766 121.703 120.400 -0.772 0.000 2.470 132 D HA -0.012 4.591 4.640 -0.063 0.000 0.226 132 D C 0.884 176.993 176.300 -0.319 0.000 1.196 132 D CA -0.494 53.182 54.000 -0.540 0.000 0.979 132 D CB 0.616 41.024 40.800 -0.654 0.000 1.059 132 D HN 0.032 nan 8.370 nan 0.000 0.515 133 I N 2.019 122.511 120.570 -0.131 0.000 2.617 133 I HA -0.186 3.947 4.170 -0.063 0.000 0.256 133 I C 1.935 178.061 176.117 0.014 0.000 1.167 133 I CA 0.686 62.002 61.300 0.026 0.000 1.469 133 I CB -1.244 36.793 38.000 0.063 0.000 1.098 133 I HN 0.500 nan 8.210 nan 0.000 0.436 134 H N -0.450 118.660 119.070 0.067 0.000 2.387 134 H HA -0.221 4.300 4.556 -0.058 0.000 0.299 134 H C 2.319 177.713 175.328 0.110 0.000 1.090 134 H CA 2.127 58.217 56.048 0.071 0.000 1.332 134 H CB -0.933 28.864 29.762 0.058 0.000 1.386 134 H HN 0.320 nan 8.280 nan 0.000 0.516 135 H N 0.545 119.421 119.070 -0.324 0.000 2.423 135 H HA -0.004 4.511 4.556 -0.067 0.000 0.297 135 H C 1.976 177.308 175.328 0.007 0.000 1.075 135 H CA 1.441 57.437 56.048 -0.087 0.000 1.342 135 H CB -0.135 29.539 29.762 -0.146 0.000 1.395 135 H HN 0.277 nan 8.280 nan 0.000 0.530 136 V N 0.420 120.297 119.914 -0.061 0.000 2.379 136 V HA -0.180 3.902 4.120 -0.063 0.000 0.245 136 V C 2.650 178.694 176.094 -0.082 0.000 1.044 136 V CA 2.013 64.258 62.300 -0.090 0.000 1.036 136 V CB -0.546 31.262 31.823 -0.024 0.000 0.664 136 V HN 0.358 nan 8.190 nan 0.000 0.453 137 R N 0.555 121.044 120.500 -0.019 0.000 2.070 137 R HA -0.213 4.089 4.340 -0.063 0.000 0.233 137 R C 2.479 178.781 176.300 0.005 0.000 1.137 137 R CA 2.115 58.220 56.100 0.008 0.000 0.945 137 R CB -0.288 30.038 30.300 0.044 0.000 0.845 137 R HN 0.475 nan 8.270 nan 0.000 0.430 138 K N -0.020 120.389 120.400 0.015 0.000 2.063 138 K HA -0.123 4.160 4.320 -0.063 0.000 0.208 138 K C 2.013 178.596 176.600 -0.029 0.000 1.048 138 K CA 1.952 58.253 56.287 0.024 0.000 0.928 138 K CB -0.057 32.495 32.500 0.087 0.000 0.713 138 K HN 0.111 nan 8.250 nan 0.000 0.442 139 S N 0.697 116.309 115.700 -0.147 0.000 2.365 139 S HA -0.177 4.255 4.470 -0.063 0.000 0.225 139 S C 1.871 176.429 174.600 -0.071 0.000 1.039 139 S CA 1.557 59.665 58.200 -0.154 0.000 1.033 139 S CB -0.168 62.876 63.200 -0.260 0.000 0.887 139 S HN 0.301 nan 8.310 nan 0.000 0.447 140 M N 1.202 120.778 119.600 -0.040 0.000 2.132 140 M HA -0.008 4.434 4.480 -0.063 0.000 0.263 140 M C 2.089 178.441 176.300 0.087 0.000 1.065 140 M CA 1.242 56.575 55.300 0.054 0.000 1.122 140 M CB -1.379 31.257 32.600 0.060 0.000 1.365 140 M HN 0.239 nan 8.290 nan 0.000 0.411 141 E N -0.042 120.182 120.200 0.041 0.000 2.017 141 E HA -0.121 4.191 4.350 -0.063 0.000 0.193 141 E C 2.317 178.940 176.600 0.038 0.000 0.997 141 E CA 1.326 57.746 56.400 0.033 0.000 0.804 141 E CB -0.503 29.221 29.700 0.041 0.000 0.757 141 E HN 0.305 nan 8.360 nan 0.000 0.448 142 V N 2.174 122.122 119.914 0.056 0.000 2.302 142 V HA -0.180 3.902 4.120 -0.063 0.000 0.243 142 V C 1.784 177.912 176.094 0.057 0.000 1.036 142 V CA 1.649 64.022 62.300 0.122 0.000 1.020 142 V CB -0.523 31.382 31.823 0.137 0.000 0.657 142 V HN 0.152 nan 8.190 nan 0.000 0.453 143 N N -0.653 117.993 118.700 -0.090 0.000 2.331 143 N HA -0.079 4.623 4.740 -0.063 0.000 0.180 143 N C 1.302 176.427 175.510 -0.641 0.000 1.019 143 N CA 1.374 54.204 53.050 -0.366 0.000 0.881 143 N CB -0.098 38.233 38.487 -0.260 0.000 0.972 143 N HN 0.603 nan 8.380 nan 0.000 0.435 144 F N -0.643 119.064 119.950 -0.405 0.000 2.421 144 F HA 0.320 4.812 4.527 -0.059 0.000 0.270 144 F C 1.676 177.389 175.800 -0.145 0.000 0.894 144 F CA -0.320 57.479 58.000 -0.334 0.000 1.128 144 F CB -0.661 38.202 39.000 -0.228 0.000 1.011 144 F HN -0.158 nan 8.300 nan 0.000 0.788 145 L N 1.212 122.111 121.223 -0.540 0.000 1.989 145 L HA -0.139 4.163 4.340 -0.063 0.000 0.211 145 L C 2.813 179.511 176.870 -0.286 0.000 1.071 145 L CA 2.593 57.093 54.840 -0.567 0.000 0.749 145 L CB -0.999 40.928 42.059 -0.219 0.000 0.890 145 L HN 0.462 nan 8.230 nan 0.000 0.431 146 S N -1.538 114.142 115.700 -0.033 0.000 2.365 146 S HA -0.308 4.124 4.470 -0.063 0.000 0.225 146 S C 2.094 176.825 174.600 0.219 0.000 1.039 146 S CA 1.581 59.866 58.200 0.142 0.000 1.033 146 S CB -1.197 62.200 63.200 0.328 0.000 0.887 146 S HN 0.469 nan 8.310 nan 0.000 0.447 147 Y N 2.127 122.411 120.300 -0.026 0.000 2.193 147 Y HA -0.087 4.428 4.550 -0.060 0.000 0.285 147 Y C 2.781 178.725 175.900 0.074 0.000 1.166 147 Y CA 0.419 58.543 58.100 0.041 0.000 1.181 147 Y CB -1.165 37.305 38.460 0.017 0.000 0.976 147 Y HN 0.174 nan 8.280 nan 0.000 0.520 148 V N -1.270 118.638 119.914 -0.011 0.000 2.255 148 V HA -0.250 3.833 4.120 -0.063 0.000 0.243 148 V C 2.378 178.429 176.094 -0.073 0.000 1.038 148 V CA 1.495 63.660 62.300 -0.224 0.000 1.008 148 V CB -1.181 30.203 31.823 -0.731 0.000 0.645 148 V HN 0.187 nan 8.190 nan 0.000 0.449 149 V N 0.267 120.135 119.914 -0.078 0.000 2.250 149 V HA -0.355 3.728 4.120 -0.063 0.000 0.253 149 V C 2.387 178.505 176.094 0.041 0.000 1.065 149 V CA 2.497 64.790 62.300 -0.011 0.000 1.039 149 V CB -0.782 31.042 31.823 0.001 0.000 0.647 149 V HN 0.453 nan 8.190 nan 0.000 0.446 150 L N -0.467 120.802 121.223 0.077 0.000 2.042 150 L HA -0.187 4.115 4.340 -0.063 0.000 0.210 150 L C 2.623 179.552 176.870 0.100 0.000 1.076 150 L CA 2.067 56.963 54.840 0.094 0.000 0.749 150 L CB -1.035 41.088 42.059 0.107 0.000 0.893 150 L HN 0.369 nan 8.230 nan 0.000 0.432 151 T N -0.652 113.987 114.554 0.142 0.000 2.746 151 T HA -0.141 4.171 4.350 -0.063 0.000 0.267 151 T C 2.008 176.790 174.700 0.136 0.000 1.039 151 T CA 1.365 63.579 62.100 0.189 0.000 1.142 151 T CB -0.218 68.843 68.868 0.322 0.000 0.866 151 T HN 0.077 nan 8.240 nan 0.000 0.444 152 V N 1.833 121.807 119.914 0.099 0.000 2.343 152 V HA -0.157 3.925 4.120 -0.063 0.000 0.247 152 V C 2.867 178.989 176.094 0.047 0.000 1.051 152 V CA 1.687 64.032 62.300 0.074 0.000 1.036 152 V CB -1.179 30.673 31.823 0.049 0.000 0.654 152 V HN 0.530 nan 8.190 nan 0.000 0.451 153 A N -0.631 122.210 122.820 0.035 0.000 2.119 153 A HA 0.186 4.468 4.320 -0.063 0.000 0.217 153 A C 2.180 179.761 177.584 -0.005 0.000 1.153 153 A CA 1.668 53.709 52.037 0.006 0.000 0.692 153 A CB -0.337 18.660 19.000 -0.003 0.000 0.799 153 A HN 0.578 nan 8.150 nan 0.000 0.458 154 A N -1.394 121.438 122.820 0.019 0.000 2.167 154 A HA 0.366 4.648 4.320 -0.063 0.000 0.208 154 A C 1.782 179.375 177.584 0.014 0.000 1.198 154 A CA 0.613 52.655 52.037 0.009 0.000 0.863 154 A CB -0.328 18.689 19.000 0.030 0.000 0.904 154 A HN 0.417 nan 8.150 nan 0.000 0.484 155 L N 0.900 122.143 121.223 0.034 0.000 2.042 155 L HA -0.066 4.236 4.340 -0.063 0.000 0.210 155 L C -0.889 175.966 176.870 -0.024 0.000 1.076 155 L CA 2.444 57.293 54.840 0.015 0.000 0.749 155 L CB -0.888 41.189 42.059 0.031 0.000 0.893 155 L HN 0.179 nan 8.230 nan 0.000 0.432 156 P HA -0.184 nan 4.420 nan 0.000 0.215 156 P C 1.973 179.251 177.300 -0.037 0.000 1.153 156 P CA 1.758 64.837 63.100 -0.034 0.000 0.853 156 P CB -0.105 31.578 31.700 -0.028 0.000 0.788 157 M N -1.798 117.781 119.600 -0.035 0.000 2.254 157 M HA -0.076 4.366 4.480 -0.063 0.000 0.265 157 M C 2.003 178.284 176.300 -0.032 0.000 1.066 157 M CA 1.470 56.747 55.300 -0.038 0.000 1.123 157 M CB -0.654 31.918 32.600 -0.047 0.000 1.388 157 M HN -0.057 nan 8.290 nan 0.000 0.425 158 L N -0.312 120.897 121.223 -0.024 0.000 2.044 158 L HA -0.180 4.123 4.340 -0.063 0.000 0.205 158 L C 2.329 179.180 176.870 -0.032 0.000 1.075 158 L CA 1.192 56.023 54.840 -0.015 0.000 0.747 158 L CB -0.543 41.521 42.059 0.008 0.000 0.903 158 L HN 0.182 nan 8.230 nan 0.000 0.435 159 K N -0.179 120.188 120.400 -0.055 0.000 2.089 159 K HA -0.303 3.979 4.320 -0.063 0.000 0.210 159 K C 2.167 178.739 176.600 -0.047 0.000 1.048 159 K CA 1.802 58.046 56.287 -0.071 0.000 0.926 159 K CB -0.154 32.294 32.500 -0.086 0.000 0.714 159 K HN 0.101 nan 8.250 nan 0.000 0.448 160 Q N 0.488 120.265 119.800 -0.039 0.000 2.124 160 Q HA -0.107 4.195 4.340 -0.063 0.000 0.202 160 Q C 1.482 177.466 176.000 -0.026 0.000 0.977 160 Q CA 2.054 57.837 55.803 -0.032 0.000 0.850 160 Q CB 0.079 28.797 28.738 -0.034 0.000 0.901 160 Q HN 0.326 nan 8.270 nan 0.000 0.429 161 S N -1.361 114.326 115.700 -0.022 0.000 2.554 161 S HA 0.186 4.618 4.470 -0.063 0.000 0.226 161 S C 0.015 174.611 174.600 -0.007 0.000 0.980 161 S CA -0.045 58.146 58.200 -0.015 0.000 0.939 161 S CB 0.012 63.204 63.200 -0.014 0.000 0.832 161 S HN 0.418 nan 8.310 nan 0.000 0.486 162 N N 1.889 120.582 118.700 -0.011 0.000 2.716 162 N HA -0.119 4.583 4.740 -0.063 0.000 0.250 162 N C 0.507 176.024 175.510 0.011 0.000 1.033 162 N CA 0.971 54.018 53.050 -0.004 0.000 0.727 162 N CB -1.635 36.852 38.487 -0.001 0.000 0.950 162 N HN 0.714 nan 8.380 nan 0.000 0.541 163 G N -1.004 107.803 108.800 0.012 0.000 2.546 163 G HA2 0.578 4.501 3.960 -0.063 0.000 0.239 163 G HA3 0.578 4.501 3.960 -0.063 0.000 0.239 163 G C -0.219 174.705 174.900 0.040 0.000 1.476 163 G CA 0.006 45.120 45.100 0.025 0.000 1.064 163 G HN 0.240 nan 8.290 nan 0.000 0.561 164 S N -1.302 114.425 115.700 0.046 0.000 2.546 164 S HA 0.553 4.985 4.470 -0.063 0.000 0.274 164 S C -0.865 173.770 174.600 0.058 0.000 1.121 164 S CA -0.367 57.867 58.200 0.056 0.000 0.887 164 S CB 1.808 65.033 63.200 0.043 0.000 1.094 164 S HN 0.452 nan 8.310 nan 0.000 0.474 165 I N 1.984 122.600 120.570 0.077 0.000 2.404 165 I HA 0.519 4.651 4.170 -0.063 0.000 0.293 165 I C -1.038 175.081 176.117 0.002 0.000 0.992 165 I CA -0.873 60.465 61.300 0.062 0.000 1.149 165 I CB 1.701 39.791 38.000 0.150 0.000 1.315 165 I HN 0.242 nan 8.210 nan 0.000 0.446 166 V N 7.049 126.933 119.914 -0.051 0.000 2.444 166 V HA 0.411 4.493 4.120 -0.063 0.000 0.294 166 V C -0.216 175.790 176.094 -0.146 0.000 1.022 166 V CA -0.677 61.572 62.300 -0.084 0.000 0.850 166 V CB 2.061 33.843 31.823 -0.069 0.000 0.992 166 V HN 0.394 nan 8.190 nan 0.000 0.426 167 V N 5.556 125.369 119.914 -0.168 0.000 2.448 167 V HA 0.454 4.536 4.120 -0.063 0.000 0.295 167 V C -0.151 175.897 176.094 -0.077 0.000 1.025 167 V CA -0.655 61.536 62.300 -0.182 0.000 0.859 167 V CB 2.019 33.622 31.823 -0.366 0.000 0.988 167 V HN 0.615 nan 8.190 nan 0.000 0.431 168 V N 4.196 124.109 119.914 -0.002 0.000 2.383 168 V HA 0.596 4.679 4.120 -0.063 0.000 0.275 168 V C 0.344 176.453 176.094 0.026 0.000 1.036 168 V CA 0.266 62.570 62.300 0.007 0.000 0.889 168 V CB 1.276 33.107 31.823 0.014 0.000 0.985 168 V HN 0.939 nan 8.190 nan 0.000 0.459 169 S N 2.992 118.693 115.700 0.003 0.000 2.971 169 S HA 0.852 5.284 4.470 -0.063 0.000 0.320 169 S C -0.493 174.125 174.600 0.030 0.000 1.111 169 S CA -0.088 58.104 58.200 -0.014 0.000 0.870 169 S CB 2.058 65.226 63.200 -0.054 0.000 1.331 169 S HN 0.928 nan 8.310 nan 0.000 0.635 170 S N -0.256 115.457 115.700 0.020 0.000 2.556 170 S HA 0.471 4.903 4.470 -0.063 0.000 0.271 170 S C 0.824 175.442 174.600 0.030 0.000 1.135 170 S CA -0.692 57.551 58.200 0.071 0.000 0.858 170 S CB 0.711 64.028 63.200 0.195 0.000 1.114 170 S HN 0.639 nan 8.310 nan 0.000 0.468 171 L N 2.538 123.782 121.223 0.035 0.000 2.034 171 L HA -0.168 4.134 4.340 -0.063 0.000 0.217 171 L C 2.823 179.709 176.870 0.027 0.000 1.077 171 L CA 2.103 56.951 54.840 0.013 0.000 0.769 171 L CB -0.812 41.249 42.059 0.003 0.000 0.890 171 L HN 0.904 nan 8.230 nan 0.000 0.435 172 A N -0.146 122.723 122.820 0.082 0.000 2.259 172 A HA -0.030 4.253 4.320 -0.063 0.000 0.212 172 A C 1.913 179.602 177.584 0.175 0.000 1.178 172 A CA 1.287 53.434 52.037 0.184 0.000 0.734 172 A CB -0.862 18.290 19.000 0.254 0.000 0.774 172 A HN 0.507 nan 8.150 nan 0.000 0.481 173 G N -1.768 107.010 108.800 -0.036 0.000 3.337 173 G HA2 0.270 4.192 3.960 -0.063 0.000 0.246 173 G HA3 0.270 4.192 3.960 -0.063 0.000 0.246 173 G C 1.011 175.454 174.900 -0.762 0.000 1.131 173 G CA 0.010 44.919 45.100 -0.318 0.000 0.773 173 G HN 0.342 nan 8.290 nan 0.000 0.544 174 K N -0.388 119.720 120.400 -0.485 0.000 2.567 174 K HA 0.204 4.486 4.320 -0.063 0.000 0.218 174 K C 0.125 176.684 176.600 -0.069 0.000 1.440 174 K CA 0.275 56.298 56.287 -0.441 0.000 0.995 174 K CB 1.638 34.017 32.500 -0.202 0.000 1.186 174 K HN 0.302 nan 8.250 nan 0.000 0.593 175 V N -2.006 117.988 119.914 0.133 0.000 3.130 175 V HA 0.857 4.940 4.120 -0.063 0.000 0.310 175 V C -1.136 175.156 176.094 0.329 0.000 1.158 175 V CA -1.224 61.221 62.300 0.241 0.000 1.029 175 V CB 1.843 33.744 31.823 0.131 0.000 1.057 175 V HN 0.036 nan 8.190 nan 0.000 0.436 176 A N 2.045 125.006 122.820 0.235 0.000 2.310 176 A HA 0.839 5.122 4.320 -0.063 0.000 0.299 176 A C -1.101 176.615 177.584 0.219 0.000 1.147 176 A CA -0.419 51.722 52.037 0.173 0.000 0.818 176 A CB 0.507 19.537 19.000 0.050 0.000 1.096 176 A HN 1.640 nan 8.150 nan 0.000 0.495 177 Y N 3.067 123.408 120.300 0.068 0.000 2.442 177 Y HA 0.506 5.058 4.550 0.002 0.000 0.330 177 Y C -2.443 173.488 175.900 0.052 0.000 1.100 177 Y CA -1.618 56.519 58.100 0.061 0.000 1.034 177 Y CB 2.144 40.653 38.460 0.083 0.000 1.285 177 Y HN 0.627 nan 8.280 nan 0.000 0.440 178 P HA 0.167 nan 4.420 nan 0.000 0.273 178 P C -0.052 177.276 177.300 0.045 0.000 1.250 178 P CA 0.084 63.100 63.100 -0.139 0.000 0.793 178 P CB 0.982 32.540 31.700 -0.236 0.000 1.011 179 M N -2.468 117.187 119.600 0.091 0.000 2.990 179 M HA -0.156 4.286 4.480 -0.063 0.000 0.206 179 M C 0.366 176.777 176.300 0.185 0.000 0.594 179 M CA 1.168 56.552 55.300 0.140 0.000 0.787 179 M CB -2.545 30.142 32.600 0.146 0.000 2.812 179 M HN 0.396 nan 8.290 nan 0.000 0.300 180 V N -3.426 116.617 119.914 0.216 0.000 3.047 180 V HA 0.735 4.818 4.120 -0.063 0.000 0.374 180 V C 1.419 177.649 176.094 0.226 0.000 1.399 180 V CA 0.517 62.963 62.300 0.244 0.000 1.251 180 V CB -0.052 31.941 31.823 0.283 0.000 1.228 180 V HN 0.320 nan 8.190 nan 0.000 0.589 181 A N 1.814 124.718 122.820 0.140 0.000 1.841 181 A HA 0.025 4.307 4.320 -0.063 0.000 0.216 181 A C 2.502 180.078 177.584 -0.014 0.000 1.199 181 A CA 2.929 54.973 52.037 0.012 0.000 0.621 181 A CB -1.062 17.872 19.000 -0.110 0.000 0.835 181 A HN 1.391 nan 8.150 nan 0.000 0.445 182 A N -1.465 121.367 122.820 0.021 0.000 1.873 182 A HA -0.216 4.066 4.320 -0.063 0.000 0.218 182 A C 2.189 179.780 177.584 0.012 0.000 1.193 182 A CA 2.121 54.147 52.037 -0.019 0.000 0.629 182 A CB -1.125 17.875 19.000 0.000 0.000 0.826 182 A HN 0.897 nan 8.150 nan 0.000 0.447 183 Y N 0.767 121.072 120.300 0.009 0.000 2.053 183 Y HA -0.243 4.264 4.550 -0.071 0.000 0.277 183 Y C 2.947 178.859 175.900 0.019 0.000 1.159 183 Y CA 2.194 60.304 58.100 0.016 0.000 1.125 183 Y CB -0.774 37.727 38.460 0.069 0.000 0.969 183 Y HN 0.309 nan 8.280 nan 0.000 0.492 184 S N 0.033 115.787 115.700 0.090 0.000 2.370 184 S HA -0.268 4.165 4.470 -0.063 0.000 0.226 184 S C 2.267 176.882 174.600 0.025 0.000 1.033 184 S CA 1.548 59.793 58.200 0.075 0.000 1.011 184 S CB -1.025 62.286 63.200 0.185 0.000 0.852 184 S HN 0.701 nan 8.310 nan 0.000 0.457 185 A N 1.385 124.157 122.820 -0.080 0.000 1.873 185 A HA -0.154 4.128 4.320 -0.063 0.000 0.218 185 A C 2.489 179.994 177.584 -0.131 0.000 1.193 185 A CA 2.803 54.755 52.037 -0.141 0.000 0.629 185 A CB -1.501 17.392 19.000 -0.179 0.000 0.826 185 A HN 0.881 nan 8.150 nan 0.000 0.447 186 S N -0.637 114.950 115.700 -0.189 0.000 2.382 186 S HA -0.155 4.278 4.470 -0.063 0.000 0.228 186 S C 1.839 176.293 174.600 -0.243 0.000 1.027 186 S CA 1.398 59.459 58.200 -0.230 0.000 0.991 186 S CB -0.230 62.844 63.200 -0.209 0.000 0.823 186 S HN 0.447 nan 8.310 nan 0.000 0.469 187 K N 0.890 121.132 120.400 -0.264 0.000 2.062 187 K HA 0.177 4.459 4.320 -0.063 0.000 0.205 187 K C 1.682 178.196 176.600 -0.143 0.000 1.051 187 K CA 0.821 56.958 56.287 -0.250 0.000 0.941 187 K CB -0.941 31.357 32.500 -0.338 0.000 0.719 187 K HN 0.468 nan 8.250 nan 0.000 0.440 188 F N 1.709 121.541 119.950 -0.197 0.000 2.065 188 F HA -0.299 4.195 4.527 -0.055 0.000 0.298 188 F C 2.464 178.159 175.800 -0.174 0.000 1.112 188 F CA 1.674 59.584 58.000 -0.150 0.000 1.212 188 F CB -0.562 38.350 39.000 -0.146 0.000 0.975 188 F HN 0.055 nan 8.300 nan 0.000 0.476 189 A N 0.196 122.954 122.820 -0.104 0.000 1.903 189 A HA -0.241 4.042 4.320 -0.063 0.000 0.219 189 A C 2.215 179.686 177.584 -0.188 0.000 1.191 189 A CA 1.998 53.799 52.037 -0.392 0.000 0.638 189 A CB -1.250 17.166 19.000 -0.973 0.000 0.823 189 A HN 0.426 nan 8.150 nan 0.000 0.451 190 L N -0.651 120.554 121.223 -0.031 0.000 2.012 190 L HA -0.237 4.065 4.340 -0.063 0.000 0.210 190 L C 2.557 179.614 176.870 0.312 0.000 1.073 190 L CA 1.844 56.849 54.840 0.275 0.000 0.748 190 L CB -0.564 41.541 42.059 0.076 0.000 0.891 190 L HN 0.477 nan 8.230 nan 0.000 0.431 191 D N -0.101 120.350 120.400 0.084 0.000 2.084 191 D HA -0.153 4.449 4.640 -0.063 0.000 0.194 191 D C 2.070 178.418 176.300 0.081 0.000 0.990 191 D CA 1.577 55.606 54.000 0.048 0.000 0.826 191 D CB -0.365 40.377 40.800 -0.097 0.000 0.971 191 D HN 0.222 nan 8.370 nan 0.000 0.453 192 G N -0.118 108.710 108.800 0.046 0.000 2.631 192 G HA2 -0.343 3.579 3.960 -0.063 0.000 0.219 192 G HA3 -0.343 3.579 3.960 -0.063 0.000 0.219 192 G C 1.692 176.634 174.900 0.070 0.000 1.214 192 G CA 1.120 46.241 45.100 0.034 0.000 0.785 192 G HN 0.406 nan 8.290 nan 0.000 0.596 193 F N 0.405 120.369 119.950 0.023 0.000 2.113 193 F HA 0.135 4.623 4.527 -0.064 0.000 0.297 193 F C 2.322 178.030 175.800 -0.153 0.000 1.103 193 F CA 1.280 59.264 58.000 -0.027 0.000 1.248 193 F CB -0.151 38.917 39.000 0.114 0.000 0.999 193 F HN 0.105 nan 8.300 nan 0.000 0.475 194 F N -0.027 120.061 119.950 0.229 0.000 2.293 194 F HA -0.085 4.404 4.527 -0.064 0.000 0.297 194 F C 2.578 178.324 175.800 -0.090 0.000 1.089 194 F CA 1.257 59.304 58.000 0.078 0.000 1.377 194 F CB -0.905 38.202 39.000 0.178 0.000 1.051 194 F HN -0.136 nan 8.300 nan 0.000 0.511 195 S N -0.540 115.206 115.700 0.077 0.000 2.368 195 S HA -0.163 4.269 4.470 -0.063 0.000 0.224 195 S C 2.252 176.773 174.600 -0.132 0.000 1.029 195 S CA 1.375 59.562 58.200 -0.022 0.000 0.988 195 S CB -0.465 62.720 63.200 -0.025 0.000 0.838 195 S HN 0.267 nan 8.310 nan 0.000 0.462 196 S N 2.398 117.976 115.700 -0.204 0.000 2.351 196 S HA -0.104 4.328 4.470 -0.063 0.000 0.220 196 S C 2.035 176.410 174.600 -0.377 0.000 1.035 196 S CA 1.664 59.690 58.200 -0.290 0.000 1.031 196 S CB -0.655 62.344 63.200 -0.336 0.000 0.928 196 S HN 0.733 nan 8.310 nan 0.000 0.433 197 I N 0.428 120.668 120.570 -0.550 0.000 2.394 197 I HA -0.096 4.036 4.170 -0.063 0.000 0.251 197 I C 2.412 178.146 176.117 -0.638 0.000 1.136 197 I CA 1.372 62.268 61.300 -0.674 0.000 1.425 197 I CB -0.408 37.035 38.000 -0.928 0.000 1.079 197 I HN 0.127 nan 8.210 nan 0.000 0.425 198 R N 1.978 122.241 120.500 -0.395 0.000 2.083 198 R HA -0.203 4.099 4.340 -0.063 0.000 0.237 198 R C 2.304 178.544 176.300 -0.099 0.000 1.137 198 R CA 2.038 58.015 56.100 -0.206 0.000 0.951 198 R CB -0.195 30.079 30.300 -0.044 0.000 0.851 198 R HN 0.408 nan 8.270 nan 0.000 0.434 199 K N 0.204 120.547 120.400 -0.095 0.000 2.057 199 K HA -0.189 4.093 4.320 -0.063 0.000 0.207 199 K C 2.101 178.681 176.600 -0.033 0.000 1.049 199 K CA 1.770 58.045 56.287 -0.020 0.000 0.931 199 K CB -0.113 32.362 32.500 -0.042 0.000 0.714 199 K HN 0.298 nan 8.250 nan 0.000 0.440 200 E N -0.209 119.904 120.200 -0.144 0.000 2.049 200 E HA -0.231 4.081 4.350 -0.063 0.000 0.198 200 E C 1.867 178.505 176.600 0.063 0.000 1.007 200 E CA 1.566 57.892 56.400 -0.123 0.000 0.809 200 E CB -0.032 29.521 29.700 -0.245 0.000 0.749 200 E HN 0.280 nan 8.360 nan 0.000 0.450 201 Y N 0.503 120.772 120.300 -0.052 0.000 2.224 201 Y HA -0.205 4.308 4.550 -0.061 0.000 0.289 201 Y C 2.754 178.656 175.900 0.003 0.000 1.146 201 Y CA 1.070 59.157 58.100 -0.021 0.000 1.182 201 Y CB -1.407 37.053 38.460 -0.000 0.000 0.983 201 Y HN 0.130 nan 8.280 nan 0.000 0.524 202 S N 0.547 116.356 115.700 0.181 0.000 2.401 202 S HA -0.243 4.190 4.470 -0.063 0.000 0.236 202 S C 2.017 176.681 174.600 0.108 0.000 1.058 202 S CA 3.120 61.398 58.200 0.130 0.000 1.151 202 S CB -1.169 62.109 63.200 0.130 0.000 1.049 202 S HN 0.319 nan 8.310 nan 0.000 0.432 203 V N 0.457 120.433 119.914 0.104 0.000 3.608 203 V HA 0.337 4.419 4.120 -0.063 0.000 0.269 203 V C 1.935 178.070 176.094 0.067 0.000 1.245 203 V CA 1.048 63.403 62.300 0.092 0.000 1.138 203 V CB -0.298 31.601 31.823 0.128 0.000 0.841 203 V HN 0.739 nan 8.190 nan 0.000 0.451 204 S N -0.114 115.622 115.700 0.059 0.000 2.577 204 S HA 0.236 4.669 4.470 -0.063 0.000 0.219 204 S C 0.957 175.574 174.600 0.028 0.000 0.962 204 S CA 0.055 58.278 58.200 0.038 0.000 0.921 204 S CB -0.419 62.794 63.200 0.022 0.000 0.789 204 S HN 0.647 nan 8.310 nan 0.000 0.497 205 R N -0.096 120.430 120.500 0.042 0.000 3.525 205 R HA -0.102 4.200 4.340 -0.063 0.000 0.276 205 R C -0.935 175.361 176.300 -0.006 0.000 1.116 205 R CA 0.554 56.670 56.100 0.027 0.000 0.745 205 R CB -2.628 27.685 30.300 0.022 0.000 1.185 205 R HN 0.377 nan 8.270 nan 0.000 0.454 206 V N 1.236 121.131 119.914 -0.031 0.000 2.508 206 V HA 0.016 4.098 4.120 -0.063 0.000 0.281 206 V C 1.393 177.451 176.094 -0.061 0.000 1.041 206 V CA 0.143 62.362 62.300 -0.135 0.000 1.016 206 V CB 1.404 32.964 31.823 -0.438 0.000 0.984 206 V HN 0.360 nan 8.190 nan 0.000 0.478 207 N N 3.984 122.652 118.700 -0.054 0.000 2.758 207 N HA 0.195 4.897 4.740 -0.063 0.000 0.293 207 N C -0.673 174.837 175.510 0.001 0.000 1.273 207 N CA -0.262 52.784 53.050 -0.007 0.000 1.022 207 N CB 0.426 38.912 38.487 -0.002 0.000 1.334 207 N HN 0.488 nan 8.380 nan 0.000 0.519 208 V N 1.438 121.354 119.914 0.003 0.000 2.435 208 V HA 0.255 4.337 4.120 -0.063 0.000 0.290 208 V C 0.377 176.562 176.094 0.151 0.000 1.030 208 V CA -0.719 61.616 62.300 0.058 0.000 0.881 208 V CB 1.387 33.232 31.823 0.037 0.000 0.983 208 V HN 0.351 nan 8.190 nan 0.000 0.445 209 S N 5.680 121.453 115.700 0.122 0.000 2.654 209 S HA 0.809 5.241 4.470 -0.063 0.000 0.283 209 S C -0.741 173.940 174.600 0.135 0.000 1.180 209 S CA -0.647 57.628 58.200 0.125 0.000 1.021 209 S CB 1.431 64.678 63.200 0.078 0.000 1.018 209 S HN 0.487 nan 8.310 nan 0.000 0.532 210 I N 1.567 122.211 120.570 0.123 0.000 2.466 210 I HA 0.345 4.477 4.170 -0.063 0.000 0.289 210 I C -0.558 175.589 176.117 0.050 0.000 1.026 210 I CA -0.332 61.034 61.300 0.111 0.000 1.078 210 I CB 2.440 40.540 38.000 0.168 0.000 1.249 210 I HN 0.636 nan 8.210 nan 0.000 0.429 211 T N 6.740 121.298 114.554 0.006 0.000 2.807 211 T HA 0.533 4.845 4.350 -0.063 0.000 0.279 211 T C -0.802 173.861 174.700 -0.061 0.000 0.993 211 T CA -0.388 61.692 62.100 -0.033 0.000 0.970 211 T CB 1.572 70.410 68.868 -0.050 0.000 0.950 211 T HN 0.243 nan 8.240 nan 0.000 0.441 212 L N 3.736 124.923 121.223 -0.061 0.000 2.307 212 L HA 0.648 4.950 4.340 -0.063 0.000 0.284 212 L C -1.051 175.777 176.870 -0.069 0.000 1.023 212 L CA -0.434 54.367 54.840 -0.064 0.000 0.810 212 L CB 0.644 42.684 42.059 -0.031 0.000 1.231 212 L HN 0.742 nan 8.230 nan 0.000 0.423 213 C N 5.036 124.302 119.300 -0.055 0.000 2.271 213 C HA 0.537 4.959 4.460 -0.063 0.000 0.323 213 C C 0.002 174.999 174.990 0.012 0.000 1.245 213 C CA -1.116 57.878 59.018 -0.040 0.000 1.548 213 C CB 0.453 28.160 27.740 -0.054 0.000 2.214 213 C HN 0.543 nan 8.230 nan 0.000 0.477 214 V N 5.977 125.931 119.914 0.067 0.000 2.334 214 V HA 0.336 4.418 4.120 -0.063 0.000 0.267 214 V C 0.037 176.212 176.094 0.134 0.000 1.040 214 V CA 0.118 62.486 62.300 0.113 0.000 0.866 214 V CB 0.249 32.197 31.823 0.208 0.000 1.019 214 V HN 0.692 nan 8.190 nan 0.000 0.468 215 L N 4.517 125.802 121.223 0.103 0.000 2.341 215 L HA 0.721 5.024 4.340 -0.063 0.000 0.278 215 L C 0.958 177.882 176.870 0.088 0.000 1.005 215 L CA -0.446 54.471 54.840 0.128 0.000 0.818 215 L CB 1.676 43.805 42.059 0.116 0.000 1.259 215 L HN 0.655 nan 8.230 nan 0.000 0.418 216 G N 1.710 110.556 108.800 0.076 0.000 2.553 216 G HA2 0.319 4.242 3.960 -0.063 0.000 0.278 216 G HA3 0.319 4.242 3.960 -0.063 0.000 0.278 216 G C -0.370 174.550 174.900 0.033 0.000 1.349 216 G CA -0.724 44.390 45.100 0.025 0.000 1.037 216 G HN 0.465 nan 8.290 nan 0.000 0.508 217 L N 0.099 121.320 121.223 -0.003 0.000 2.678 217 L HA 0.055 4.357 4.340 -0.063 0.000 0.285 217 L C -0.242 176.653 176.870 0.042 0.000 1.233 217 L CA 0.261 55.101 54.840 0.001 0.000 0.920 217 L CB -0.303 41.747 42.059 -0.015 0.000 1.176 217 L HN 0.153 nan 8.230 nan 0.000 0.495 218 I N 4.080 124.679 120.570 0.049 0.000 2.646 218 I HA 0.240 4.372 4.170 -0.063 0.000 0.299 218 I C -0.214 175.929 176.117 0.043 0.000 1.036 218 I CA -0.874 60.470 61.300 0.074 0.000 1.074 218 I CB 1.566 39.615 38.000 0.081 0.000 1.258 218 I HN 0.616 nan 8.210 nan 0.000 0.430 219 D N 2.533 122.961 120.400 0.047 0.000 2.671 219 D HA 0.055 4.657 4.640 -0.063 0.000 0.228 219 D C 0.345 176.658 176.300 0.023 0.000 1.102 219 D CA -0.313 53.706 54.000 0.031 0.000 1.044 219 D CB -0.544 40.277 40.800 0.035 0.000 1.113 219 D HN 0.538 nan 8.370 nan 0.000 0.480 220 T N -2.546 112.017 114.554 0.015 0.000 2.867 220 T HA 0.206 4.518 4.350 -0.063 0.000 0.282 220 T C 1.069 175.772 174.700 0.004 0.000 1.000 220 T CA -0.831 61.274 62.100 0.008 0.000 1.042 220 T CB 2.173 71.044 68.868 0.004 0.000 0.973 220 T HN -0.036 nan 8.240 nan 0.000 0.465 221 E N 1.768 121.970 120.200 0.004 0.000 2.147 221 E HA -0.152 4.160 4.350 -0.063 0.000 0.199 221 E C 1.963 178.563 176.600 -0.000 0.000 1.005 221 E CA 1.676 58.077 56.400 0.003 0.000 0.810 221 E CB -0.479 29.223 29.700 0.003 0.000 0.736 221 E HN 0.800 nan 8.360 nan 0.000 0.460 222 T N 0.703 115.256 114.554 -0.002 0.000 2.770 222 T HA -0.061 4.251 4.350 -0.063 0.000 0.263 222 T C 1.891 176.583 174.700 -0.013 0.000 1.039 222 T CA 1.375 63.472 62.100 -0.005 0.000 1.142 222 T CB -0.189 68.679 68.868 -0.001 0.000 0.868 222 T HN 0.290 nan 8.240 nan 0.000 0.435 223 A N 2.231 125.042 122.820 -0.015 0.000 1.859 223 A HA -0.159 4.124 4.320 -0.063 0.000 0.217 223 A C 2.340 179.911 177.584 -0.021 0.000 1.198 223 A CA 1.821 53.842 52.037 -0.027 0.000 0.629 223 A CB -0.707 18.281 19.000 -0.019 0.000 0.830 223 A HN 0.368 nan 8.150 nan 0.000 0.446 224 M N -0.630 118.965 119.600 -0.009 0.000 2.159 224 M HA -0.098 4.344 4.480 -0.063 0.000 0.263 224 M C 1.637 177.934 176.300 -0.004 0.000 1.063 224 M CA 1.286 56.583 55.300 -0.004 0.000 1.110 224 M CB -0.980 31.622 32.600 0.002 0.000 1.374 224 M HN 0.265 nan 8.290 nan 0.000 0.411 225 K N -0.158 120.238 120.400 -0.005 0.000 2.504 225 K HA 0.072 4.354 4.320 -0.063 0.000 0.195 225 K C 1.724 178.320 176.600 -0.007 0.000 1.036 225 K CA 0.822 57.106 56.287 -0.004 0.000 0.984 225 K CB -0.010 32.489 32.500 -0.003 0.000 0.788 225 K HN 0.319 nan 8.250 nan 0.000 0.488 226 A N 0.806 123.618 122.820 -0.013 0.000 1.944 226 A HA 0.050 4.333 4.320 -0.063 0.000 0.207 226 A C 1.288 178.865 177.584 -0.011 0.000 1.265 226 A CA 0.188 52.215 52.037 -0.017 0.000 0.712 226 A CB -0.197 18.782 19.000 -0.035 0.000 0.915 226 A HN 0.047 nan 8.150 nan 0.000 0.470 234 Q N 2.446 122.258 119.800 0.018 0.000 4.263 234 Q HA 0.320 4.622 4.340 -0.063 0.000 0.137 234 Q C -1.324 174.685 176.000 0.014 0.000 0.848 234 Q CA 0.080 55.897 55.803 0.023 0.000 0.805 234 Q CB 1.597 30.358 28.738 0.038 0.000 1.527 234 Q HN 1.010 nan 8.270 nan 0.000 0.464 235 A N 1.203 124.033 122.820 0.016 0.000 2.584 235 A HA 0.459 4.741 4.320 -0.063 0.000 0.239 235 A C 0.483 178.085 177.584 0.030 0.000 1.043 235 A CA 1.032 53.082 52.037 0.023 0.000 0.756 235 A CB 0.179 19.195 19.000 0.027 0.000 0.963 235 A HN 0.623 nan 8.150 nan 0.000 0.511 236 A N 4.702 127.548 122.820 0.045 0.000 2.302 236 A HA 0.705 4.987 4.320 -0.063 0.000 0.285 236 A C -2.356 175.322 177.584 0.157 0.000 1.105 236 A CA -1.720 50.368 52.037 0.084 0.000 0.816 236 A CB 0.039 19.062 19.000 0.038 0.000 1.067 236 A HN 0.673 nan 8.150 nan 0.000 0.489 237 P HA 0.127 nan 4.420 nan 0.000 0.281 237 P C 0.368 177.729 177.300 0.102 0.000 1.252 237 P CA -0.353 62.817 63.100 0.117 0.000 0.778 237 P CB 0.934 32.695 31.700 0.101 0.000 0.895 238 K N 3.087 123.524 120.400 0.062 0.000 2.160 238 K HA -0.221 4.061 4.320 -0.063 0.000 0.206 238 K C 0.816 177.418 176.600 0.004 0.000 1.047 238 K CA 1.757 58.057 56.287 0.022 0.000 0.930 238 K CB -0.431 32.080 32.500 0.019 0.000 0.720 238 K HN 0.190 nan 8.250 nan 0.000 0.450 239 E N 1.221 121.453 120.200 0.053 0.000 2.085 239 E HA -0.158 4.154 4.350 -0.063 0.000 0.194 239 E C 2.043 178.690 176.600 0.080 0.000 0.994 239 E CA 1.544 58.020 56.400 0.126 0.000 0.801 239 E CB -0.027 29.749 29.700 0.126 0.000 0.743 239 E HN 0.499 nan 8.360 nan 0.000 0.453 240 E N -0.324 119.865 120.200 -0.019 0.000 2.051 240 E HA -0.142 4.170 4.350 -0.063 0.000 0.189 240 E C 2.044 178.358 176.600 -0.477 0.000 0.979 240 E CA 0.650 56.968 56.400 -0.136 0.000 0.803 240 E CB -0.135 29.579 29.700 0.024 0.000 0.761 240 E HN 0.287 nan 8.360 nan 0.000 0.451 241 C N 0.793 119.680 119.300 -0.688 0.000 2.326 241 C HA -0.333 4.089 4.460 -0.063 0.000 0.269 241 C C 2.890 177.543 174.990 -0.561 0.000 1.140 241 C CA 1.957 60.410 59.018 -0.941 0.000 1.798 241 C CB -1.145 26.341 27.740 -0.422 0.000 2.053 241 C HN 0.613 nan 8.230 nan 0.000 0.438 242 A N -0.705 121.892 122.820 -0.372 0.000 1.883 242 A HA -0.161 4.122 4.320 -0.063 0.000 0.217 242 A C 2.069 179.366 177.584 -0.478 0.000 1.186 242 A CA 2.054 53.891 52.037 -0.334 0.000 0.624 242 A CB -0.902 17.973 19.000 -0.208 0.000 0.822 242 A HN 0.676 nan 8.150 nan 0.000 0.444 243 L N -0.279 120.530 121.223 -0.690 0.000 2.042 243 L HA -0.163 4.139 4.340 -0.063 0.000 0.210 243 L C 2.294 178.875 176.870 -0.481 0.000 1.076 243 L CA 2.292 56.715 54.840 -0.695 0.000 0.749 243 L CB -0.556 41.150 42.059 -0.589 0.000 0.893 243 L HN 0.377 nan 8.230 nan 0.000 0.432 244 E N -0.143 119.797 120.200 -0.433 0.000 2.047 244 E HA -0.206 4.106 4.350 -0.063 0.000 0.191 244 E C 2.354 178.766 176.600 -0.313 0.000 0.987 244 E CA 1.633 57.820 56.400 -0.355 0.000 0.799 244 E CB -0.406 29.104 29.700 -0.317 0.000 0.752 244 E HN 0.564 nan 8.360 nan 0.000 0.449 245 I N 1.101 121.489 120.570 -0.303 0.000 2.074 245 I HA -0.355 3.777 4.170 -0.063 0.000 0.238 245 I C 2.524 178.514 176.117 -0.212 0.000 1.037 245 I CA 1.406 62.573 61.300 -0.222 0.000 1.301 245 I CB -0.390 37.494 38.000 -0.193 0.000 1.016 245 I HN 0.058 nan 8.210 nan 0.000 0.400 246 I N 0.275 120.702 120.570 -0.239 0.000 2.194 246 I HA -0.344 3.788 4.170 -0.063 0.000 0.246 246 I C 2.528 178.493 176.117 -0.254 0.000 1.093 246 I CA 1.561 62.743 61.300 -0.196 0.000 1.355 246 I CB -0.414 37.482 38.000 -0.175 0.000 1.046 246 I HN 0.201 nan 8.210 nan 0.000 0.413 247 K N 0.560 120.697 120.400 -0.438 0.000 2.026 247 K HA -0.116 4.166 4.320 -0.063 0.000 0.208 247 K C 2.239 178.677 176.600 -0.271 0.000 1.048 247 K CA 1.454 57.377 56.287 -0.605 0.000 0.929 247 K CB -0.636 31.428 32.500 -0.726 0.000 0.713 247 K HN 0.460 nan 8.250 nan 0.000 0.439 248 G N 1.125 109.796 108.800 -0.216 0.000 2.553 248 G HA2 -0.303 3.620 3.960 -0.063 0.000 0.218 248 G HA3 -0.303 3.620 3.960 -0.063 0.000 0.218 248 G C 1.607 176.455 174.900 -0.087 0.000 1.195 248 G CA 1.348 46.364 45.100 -0.140 0.000 0.779 248 G HN 0.443 nan 8.290 nan 0.000 0.577 249 G N 0.994 109.746 108.800 -0.081 0.000 2.442 249 G HA2 0.035 3.958 3.960 -0.063 0.000 0.219 249 G HA3 0.035 3.958 3.960 -0.063 0.000 0.219 249 G C 2.079 176.982 174.900 0.004 0.000 1.141 249 G CA 1.634 46.714 45.100 -0.034 0.000 0.763 249 G HN 0.743 nan 8.290 nan 0.000 0.554 250 A N 0.736 123.565 122.820 0.015 0.000 1.865 250 A HA 0.048 4.330 4.320 -0.063 0.000 0.217 250 A C 2.195 179.840 177.584 0.101 0.000 1.191 250 A CA 1.257 53.357 52.037 0.105 0.000 0.623 250 A CB -0.455 18.692 19.000 0.244 0.000 0.826 250 A HN 0.348 nan 8.150 nan 0.000 0.444 251 L N -1.315 119.950 121.223 0.070 0.000 2.645 251 L HA 0.093 4.395 4.340 -0.063 0.000 0.235 251 L C 0.331 177.219 176.870 0.031 0.000 1.150 251 L CA 0.002 54.880 54.840 0.062 0.000 0.911 251 L CB -0.363 41.727 42.059 0.051 0.000 1.077 251 L HN 0.414 nan 8.230 nan 0.000 0.438 252 R N 0.218 120.732 120.500 0.025 0.000 3.516 252 R HA -0.202 4.100 4.340 -0.063 0.000 0.271 252 R C -0.078 176.229 176.300 0.013 0.000 1.098 252 R CA 0.423 56.537 56.100 0.024 0.000 0.732 252 R CB -1.844 28.478 30.300 0.036 0.000 1.152 252 R HN 0.531 nan 8.270 nan 0.000 0.455 253 Q N 0.311 120.104 119.800 -0.012 0.000 2.288 253 Q HA 0.079 4.381 4.340 -0.063 0.000 0.254 253 Q C 0.890 176.872 176.000 -0.031 0.000 0.932 253 Q CA -0.298 55.488 55.803 -0.028 0.000 0.902 253 Q CB 0.925 29.622 28.738 -0.067 0.000 1.203 253 Q HN 0.236 nan 8.270 nan 0.000 0.415 254 E N 1.558 121.751 120.200 -0.012 0.000 2.118 254 E HA -0.176 4.136 4.350 -0.063 0.000 0.195 254 E C -0.321 176.251 176.600 -0.047 0.000 0.992 254 E CA 1.163 57.563 56.400 0.001 0.000 0.804 254 E CB 0.280 30.007 29.700 0.045 0.000 0.741 254 E HN 0.503 nan 8.360 nan 0.000 0.458 255 E N -0.255 119.869 120.200 -0.127 0.000 2.331 255 E HA 0.382 4.694 4.350 -0.063 0.000 0.275 255 E C -1.568 174.754 176.600 -0.463 0.000 0.895 255 E CA -0.470 55.773 56.400 -0.262 0.000 0.753 255 E CB 3.073 32.618 29.700 -0.259 0.000 1.216 255 E HN -0.185 nan 8.360 nan 0.000 0.434 256 V N 3.081 122.744 119.914 -0.418 0.000 2.495 256 V HA 0.415 4.498 4.120 -0.063 0.000 0.298 256 V C -1.270 174.608 176.094 -0.359 0.000 1.031 256 V CA -0.649 61.413 62.300 -0.398 0.000 0.871 256 V CB 0.843 32.550 31.823 -0.193 0.000 0.988 256 V HN 0.557 nan 8.190 nan 0.000 0.432 257 Y N 4.154 124.475 120.300 0.035 0.000 2.429 257 Y HA 0.721 5.234 4.550 -0.062 0.000 0.342 257 Y C -0.693 175.277 175.900 0.118 0.000 1.004 257 Y CA -0.933 57.197 58.100 0.048 0.000 1.075 257 Y CB 1.892 40.362 38.460 0.018 0.000 1.214 257 Y HN 0.635 nan 8.280 nan 0.000 0.455 258 Y N 1.931 122.299 120.300 0.113 0.000 2.390 258 Y HA 0.480 4.992 4.550 -0.063 0.000 0.324 258 Y C -1.923 173.996 175.900 0.031 0.000 1.151 258 Y CA -0.961 57.165 58.100 0.042 0.000 1.053 258 Y CB 1.925 40.382 38.460 -0.006 0.000 1.277 258 Y HN 0.800 nan 8.280 nan 0.000 0.432 259 D N 2.041 122.097 120.400 -0.573 0.000 2.685 259 D HA 0.249 4.851 4.640 -0.063 0.000 0.236 259 D C -1.185 174.839 176.300 -0.460 0.000 1.233 259 D CA -0.239 53.548 54.000 -0.354 0.000 0.760 259 D CB 1.734 42.458 40.800 -0.128 0.000 1.410 259 D HN 0.385 nan 8.370 nan 0.000 0.439 260 S N 1.421 116.951 115.700 -0.282 0.000 3.811 260 S HA 0.424 4.856 4.470 -0.063 0.000 0.205 260 S C -0.283 174.236 174.600 -0.135 0.000 1.445 260 S CA 0.009 58.081 58.200 -0.215 0.000 1.097 260 S CB -0.491 62.646 63.200 -0.106 0.000 1.350 260 S HN 0.555 nan 8.310 nan 0.000 0.471 261 S N 2.751 118.349 115.700 -0.169 0.000 2.465 261 S HA 0.140 4.572 4.470 -0.063 0.000 0.186 261 S C 0.419 174.907 174.600 -0.188 0.000 0.839 261 S CA -0.720 57.409 58.200 -0.119 0.000 1.037 261 S CB 0.077 63.361 63.200 0.140 0.000 1.407 261 S HN 0.378 nan 8.310 nan 0.000 0.396 262 L N 4.131 125.119 121.223 -0.391 0.000 2.123 262 L HA -0.140 4.163 4.340 -0.063 0.000 0.217 262 L C 1.846 178.602 176.870 -0.191 0.000 1.081 262 L CA 2.436 57.074 54.840 -0.337 0.000 0.772 262 L CB -0.959 40.816 42.059 -0.474 0.000 0.890 262 L HN 0.824 nan 8.230 nan 0.000 0.437 263 W N -0.001 121.273 121.300 -0.042 0.000 2.332 263 W HA -0.213 4.409 4.660 -0.063 0.000 0.321 263 W C 2.556 179.045 176.519 -0.049 0.000 1.219 263 W CA 1.707 59.030 57.345 -0.038 0.000 1.277 263 W CB -1.727 27.715 29.460 -0.031 0.000 1.161 263 W HN 0.189 nan 8.180 nan 0.000 0.476 264 T N 0.552 115.226 114.554 0.201 0.000 2.684 264 T HA -0.222 4.090 4.350 -0.063 0.000 0.267 264 T C 1.791 176.483 174.700 -0.013 0.000 1.036 264 T CA 3.012 65.156 62.100 0.074 0.000 1.148 264 T CB -0.753 68.147 68.868 0.054 0.000 0.863 264 T HN 0.276 nan 8.240 nan 0.000 0.436 265 T N 0.541 115.075 114.554 -0.035 0.000 2.996 265 T HA 0.014 4.327 4.350 -0.063 0.000 0.271 265 T C 1.723 176.359 174.700 -0.106 0.000 1.126 265 T CA 0.558 62.615 62.100 -0.071 0.000 1.103 265 T CB -0.286 68.565 68.868 -0.029 0.000 0.870 265 T HN 0.153 nan 8.240 nan 0.000 0.528 266 L N -0.392 120.798 121.223 -0.054 0.000 2.354 266 L HA 0.409 4.712 4.340 -0.063 0.000 0.212 266 L C 2.153 178.985 176.870 -0.063 0.000 1.091 266 L CA 0.773 55.588 54.840 -0.042 0.000 0.828 266 L CB -0.455 41.612 42.059 0.014 0.000 0.973 266 L HN 0.387 nan 8.230 nan 0.000 0.461 267 L N -1.086 120.103 121.223 -0.056 0.000 2.591 267 L HA -0.007 4.295 4.340 -0.063 0.000 0.228 267 L C 2.139 178.940 176.870 -0.115 0.000 1.133 267 L CA 0.213 55.020 54.840 -0.055 0.000 0.880 267 L CB 0.252 42.303 42.059 -0.013 0.000 1.033 267 L HN 0.137 nan 8.230 nan 0.000 0.450 268 I N -0.428 120.006 120.570 -0.227 0.000 2.400 268 I HA -0.080 4.053 4.170 -0.063 0.000 0.248 268 I C 1.257 177.153 176.117 -0.369 0.000 1.109 268 I CA 0.330 61.425 61.300 -0.343 0.000 1.425 268 I CB 0.281 37.925 38.000 -0.593 0.000 1.094 268 I HN 0.175 nan 8.210 nan 0.000 0.425 269 R N 1.316 121.578 120.500 -0.397 0.000 2.679 269 R HA 0.040 4.342 4.340 -0.063 0.000 0.268 269 R C 0.066 176.318 176.300 -0.080 0.000 1.044 269 R CA 0.177 56.156 56.100 -0.202 0.000 1.105 269 R CB -0.066 30.178 30.300 -0.094 0.000 0.989 269 R HN 0.204 nan 8.270 nan 0.000 0.447 270 N N 2.445 121.133 118.700 -0.018 0.000 2.682 270 N HA 0.160 4.863 4.740 -0.063 0.000 0.252 270 N C -2.145 173.379 175.510 0.024 0.000 1.081 270 N CA -1.797 51.251 53.050 -0.003 0.000 0.844 270 N CB 1.399 39.880 38.487 -0.010 0.000 1.167 270 N HN 0.285 nan 8.380 nan 0.000 0.523 271 P HA -0.117 nan 4.420 nan 0.000 0.215 271 P C 1.243 178.572 177.300 0.048 0.000 1.157 271 P CA 1.139 64.268 63.100 0.048 0.000 0.868 271 P CB 0.340 32.064 31.700 0.040 0.000 0.788 272 S N 0.419 116.139 115.700 0.032 0.000 2.369 272 S HA -0.285 4.148 4.470 -0.063 0.000 0.225 272 S C 2.039 176.654 174.600 0.024 0.000 1.043 272 S CA 1.863 60.081 58.200 0.030 0.000 1.074 272 S CB -1.131 62.080 63.200 0.018 0.000 0.962 272 S HN 0.189 nan 8.310 nan 0.000 0.433 273 R N 1.988 122.491 120.500 0.006 0.000 2.096 273 R HA -0.181 4.121 4.340 -0.063 0.000 0.240 273 R C 2.027 178.302 176.300 -0.041 0.000 1.139 273 R CA 1.873 57.958 56.100 -0.024 0.000 0.952 273 R CB -0.289 29.994 30.300 -0.029 0.000 0.854 273 R HN 0.404 nan 8.270 nan 0.000 0.436 274 K N -0.166 120.242 120.400 0.014 0.000 2.097 274 K HA -0.126 4.156 4.320 -0.063 0.000 0.206 274 K C 2.005 178.681 176.600 0.126 0.000 1.049 274 K CA 1.396 57.723 56.287 0.067 0.000 0.933 274 K CB -0.202 32.417 32.500 0.198 0.000 0.717 274 K HN 0.110 nan 8.250 nan 0.000 0.442 275 I N 1.717 122.355 120.570 0.114 0.000 2.090 275 I HA -0.238 3.894 4.170 -0.063 0.000 0.236 275 I C 2.143 178.335 176.117 0.125 0.000 1.064 275 I CA 1.374 62.756 61.300 0.135 0.000 1.324 275 I CB -0.951 37.107 38.000 0.097 0.000 1.044 275 I HN 0.142 nan 8.210 nan 0.000 0.399 276 L N -2.043 119.229 121.223 0.081 0.000 2.376 276 L HA 0.033 4.336 4.340 -0.063 0.000 0.219 276 L C 2.080 179.006 176.870 0.093 0.000 1.133 276 L CA 1.018 55.939 54.840 0.134 0.000 0.816 276 L CB -0.948 41.165 42.059 0.090 0.000 0.933 276 L HN 0.233 nan 8.230 nan 0.000 0.449 277 E N 0.441 120.588 120.200 -0.087 0.000 2.106 277 E HA -0.103 4.209 4.350 -0.063 0.000 0.192 277 E C 1.624 178.075 176.600 -0.249 0.000 0.984 277 E CA 1.233 57.466 56.400 -0.279 0.000 0.806 277 E CB 0.005 29.344 29.700 -0.601 0.000 0.750 277 E HN 0.553 nan 8.360 nan 0.000 0.458 278 F N -0.147 119.871 119.950 0.113 0.000 2.749 278 F HA 0.138 4.628 4.527 -0.061 0.000 0.300 278 F C 1.639 177.487 175.800 0.080 0.000 1.103 278 F CA 0.096 58.150 58.000 0.091 0.000 1.342 278 F CB 0.027 39.063 39.000 0.060 0.000 1.098 278 F HN -0.039 nan 8.300 nan 0.000 0.586 279 L N -1.312 120.052 121.223 0.234 0.000 1.961 279 L HA -0.214 4.088 4.340 -0.063 0.000 0.209 279 L C 1.940 178.870 176.870 0.101 0.000 1.075 279 L CA 1.637 56.563 54.840 0.143 0.000 0.749 279 L CB -1.044 41.105 42.059 0.151 0.000 0.890 279 L HN 0.061 nan 8.230 nan 0.000 0.433 280 Y N 0.063 120.401 120.300 0.063 0.000 2.736 280 Y HA -0.191 4.323 4.550 -0.061 0.000 0.298 280 Y C 2.727 178.719 175.900 0.153 0.000 1.156 280 Y CA 0.916 59.068 58.100 0.086 0.000 1.384 280 Y CB -0.318 38.185 38.460 0.073 0.000 0.976 280 Y HN 0.238 nan 8.280 nan 0.000 0.556 281 S N -0.517 115.332 115.700 0.249 0.000 2.584 281 S HA -0.121 4.311 4.470 -0.063 0.000 0.240 281 S C 1.573 176.056 174.600 -0.194 0.000 0.975 281 S CA 1.355 59.679 58.200 0.208 0.000 0.949 281 S CB -0.525 62.874 63.200 0.332 0.000 0.761 281 S HN 0.561 nan 8.310 nan 0.000 0.536 282 T N -2.256 112.179 114.554 -0.199 0.000 2.975 282 T HA 0.178 4.490 4.350 -0.063 0.000 0.261 282 T C 1.263 175.793 174.700 -0.283 0.000 0.984 282 T CA 0.369 62.292 62.100 -0.295 0.000 0.911 282 T CB -0.315 68.468 68.868 -0.141 0.000 1.127 282 T HN 0.395 nan 8.240 nan 0.000 0.514 283 S N 1.461 117.086 115.700 -0.124 0.000 2.881 283 S HA 0.270 4.703 4.470 -0.063 0.000 0.228 283 S C -0.028 174.680 174.600 0.179 0.000 0.965 283 S CA -0.827 57.404 58.200 0.051 0.000 0.998 283 S CB -1.410 61.888 63.200 0.164 0.000 0.795 283 S HN 0.821 nan 8.310 nan 0.000 0.518 284 Y N -1.530 118.799 120.300 0.048 0.000 2.565 284 Y HA 0.700 5.212 4.550 -0.063 0.000 0.330 284 Y C -1.507 174.429 175.900 0.060 0.000 1.150 284 Y CA -1.873 56.261 58.100 0.057 0.000 1.055 284 Y CB 0.338 38.834 38.460 0.059 0.000 1.337 284 Y HN 0.090 nan 8.280 nan 0.000 0.457 285 N N 2.980 121.815 118.700 0.227 0.000 2.346 285 N HA 0.415 5.117 4.740 -0.063 0.000 0.289 285 N C -0.948 174.720 175.510 0.263 0.000 1.027 285 N CA -1.124 52.035 53.050 0.181 0.000 0.864 285 N CB 1.792 40.335 38.487 0.095 0.000 1.370 285 N HN 0.745 nan 8.380 nan 0.000 0.481 286 M N 0.927 120.695 119.600 0.280 0.000 3.344 286 M HA 0.253 4.695 4.480 -0.063 0.000 0.224 286 M C -0.801 175.771 176.300 0.454 0.000 1.164 286 M CA -0.212 55.323 55.300 0.392 0.000 1.135 286 M CB -0.378 32.333 32.600 0.185 0.000 1.228 286 M HN 0.463 nan 8.290 nan 0.000 0.586 287 D N 0.674 121.253 120.400 0.299 0.000 2.388 287 D HA 0.068 4.670 4.640 -0.063 0.000 0.208 287 D C 1.448 177.777 176.300 0.048 0.000 1.035 287 D CA 0.405 54.504 54.000 0.166 0.000 0.875 287 D CB 0.336 41.189 40.800 0.088 0.000 0.984 287 D HN 0.389 nan 8.370 nan 0.000 0.508 288 R N 0.250 120.666 120.500 -0.139 0.000 2.425 288 R HA 0.034 4.336 4.340 -0.063 0.000 0.206 288 R C -0.246 175.652 176.300 -0.670 0.000 1.117 288 R CA 0.489 56.312 56.100 -0.462 0.000 1.098 288 R CB -0.601 29.297 30.300 -0.669 0.000 0.843 288 R HN 0.192 nan 8.270 nan 0.000 0.480 289 F N 0.000 119.964 119.950 0.024 0.000 2.286 289 F HA 0.000 4.490 4.527 -0.062 0.000 0.279 289 F CA 0.000 58.013 58.000 0.022 0.000 1.383 289 F CB 0.000 39.016 39.000 0.027 0.000 1.145 289 F HN 0.000 nan 8.300 nan 0.000 0.574