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 3d3e_1_B 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 ETAMKAVSGI VXXQAAPKEE CALEIIKGGA LRQEEVYYDS SLWTTLLIRN DATA SEQUENCE PSRKILEFLY S 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 0.000 176.011 176.000 0.018 0.000 1.003 21 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 21 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 22 P HA 0.201 nan 4.420 nan 0.000 0.268 22 P C -0.515 176.800 177.300 0.025 0.000 1.204 22 P CA -0.169 62.944 63.100 0.021 0.000 0.768 22 P CB 0.464 32.176 31.700 0.021 0.000 0.842 23 L N 2.428 123.668 121.223 0.030 0.000 2.490 23 L HA 0.071 4.381 4.340 -0.050 0.000 0.274 23 L C 1.200 178.090 176.870 0.035 0.000 1.201 23 L CA 0.022 54.882 54.840 0.033 0.000 0.869 23 L CB -0.134 41.949 42.059 0.041 0.000 1.123 23 L HN 0.386 nan 8.230 nan 0.000 0.484 24 N N 2.760 121.479 118.700 0.031 0.000 2.994 24 N HA 0.100 4.810 4.740 -0.050 0.000 0.306 24 N C -1.119 174.411 175.510 0.033 0.000 1.348 24 N CA -0.348 52.720 53.050 0.030 0.000 1.109 24 N CB -0.170 38.332 38.487 0.024 0.000 1.415 24 N HN 0.729 nan 8.380 nan 0.000 0.529 25 E N -1.620 118.606 120.200 0.042 0.000 2.378 25 E HA 0.260 4.580 4.350 -0.050 0.000 0.283 25 E C -0.875 175.766 176.600 0.069 0.000 0.979 25 E CA -0.824 55.603 56.400 0.045 0.000 0.795 25 E CB 0.596 30.317 29.700 0.035 0.000 1.221 25 E HN -0.021 nan 8.360 nan 0.000 0.428 26 E N 1.224 121.468 120.200 0.072 0.000 2.521 26 E HA -0.007 4.313 4.350 -0.050 0.000 0.270 26 E C -0.742 175.953 176.600 0.159 0.000 1.082 26 E CA 0.343 56.811 56.400 0.113 0.000 0.997 26 E CB 0.402 30.156 29.700 0.091 0.000 0.990 26 E HN 0.555 nan 8.360 nan 0.000 0.458 27 F N 1.645 121.599 119.950 0.007 0.000 2.440 27 F HA 0.534 5.031 4.527 -0.051 0.000 0.328 27 F C -0.401 175.403 175.800 0.006 0.000 1.070 27 F CA -0.967 57.036 58.000 0.004 0.000 1.011 27 F CB 0.955 39.955 39.000 -0.000 0.000 1.226 27 F HN 0.335 nan 8.300 nan 0.000 0.491 28 R N 3.530 123.388 120.500 -1.071 0.000 2.564 28 R HA 0.434 4.744 4.340 -0.050 0.000 0.284 28 R C -2.907 172.779 176.300 -1.023 0.000 1.031 28 R CA -1.830 53.693 56.100 -0.962 0.000 0.904 28 R CB 1.380 31.457 30.300 -0.372 0.000 1.199 28 R HN 0.320 nan 8.270 nan 0.000 0.443 29 P HA -0.248 nan 4.420 nan 0.000 0.219 29 P C 0.165 177.342 177.300 -0.205 0.000 1.147 29 P CA 1.403 64.306 63.100 -0.329 0.000 0.821 29 P CB 0.223 31.851 31.700 -0.121 0.000 0.771 30 E N -1.841 118.225 120.200 -0.224 0.000 2.338 30 E HA -0.082 4.238 4.350 -0.050 0.000 0.197 30 E C 1.819 178.362 176.600 -0.094 0.000 1.007 30 E CA 0.879 57.205 56.400 -0.124 0.000 0.849 30 E CB -0.687 28.947 29.700 -0.110 0.000 0.774 30 E HN 0.329 nan 8.360 nan 0.000 0.506 31 M N -0.474 119.045 119.600 -0.135 0.000 2.296 31 M HA -0.076 4.374 4.480 -0.050 0.000 0.265 31 M C 0.899 177.216 176.300 0.028 0.000 1.064 31 M CA 0.747 56.023 55.300 -0.039 0.000 1.109 31 M CB 0.238 32.836 32.600 -0.004 0.000 1.396 31 M HN 0.094 nan 8.290 nan 0.000 0.430 32 L N -0.247 121.000 121.223 0.040 0.000 2.585 32 L HA 0.175 4.485 4.340 -0.050 0.000 0.226 32 L C 0.956 177.861 176.870 0.058 0.000 1.113 32 L CA 0.632 55.518 54.840 0.077 0.000 0.876 32 L CB -0.825 41.307 42.059 0.122 0.000 1.072 32 L HN 0.329 nan 8.230 nan 0.000 0.468 33 Q N 0.062 119.880 119.800 0.030 0.000 2.289 33 Q HA 0.295 4.605 4.340 -0.050 0.000 0.273 33 Q C 1.196 177.224 176.000 0.047 0.000 1.029 33 Q CA 0.936 56.752 55.803 0.023 0.000 0.896 33 Q CB 0.452 29.190 28.738 0.000 0.000 1.182 33 Q HN 0.469 nan 8.270 nan 0.000 0.385 34 G N 3.383 112.223 108.800 0.065 0.000 2.212 34 G HA2 -0.240 3.690 3.960 -0.050 0.000 0.266 34 G HA3 -0.240 3.690 3.960 -0.050 0.000 0.266 34 G C -0.225 174.799 174.900 0.207 0.000 0.978 34 G CA 0.179 45.375 45.100 0.160 0.000 0.632 34 G HN 0.538 nan 8.290 nan 0.000 0.537 35 K N 1.147 121.631 120.400 0.140 0.000 2.379 35 K HA 0.315 4.605 4.320 -0.050 0.000 0.284 35 K C 0.502 177.194 176.600 0.153 0.000 1.044 35 K CA 0.095 56.451 56.287 0.115 0.000 0.974 35 K CB 0.857 33.407 32.500 0.084 0.000 0.962 35 K HN 0.410 nan 8.250 nan 0.000 0.474 36 K N 1.854 122.314 120.400 0.099 0.000 2.262 36 K HA 0.320 4.609 4.320 -0.050 0.000 0.282 36 K C -0.431 176.209 176.600 0.067 0.000 1.066 36 K CA -0.482 55.855 56.287 0.083 0.000 0.901 36 K CB 1.021 33.500 32.500 -0.036 0.000 1.089 36 K HN 0.157 nan 8.250 nan 0.000 0.476 37 V N 4.710 124.682 119.914 0.096 0.000 2.709 37 V HA 0.429 4.519 4.120 -0.050 0.000 0.308 37 V C -0.297 175.851 176.094 0.091 0.000 1.062 37 V CA -0.924 61.425 62.300 0.081 0.000 0.901 37 V CB 1.862 33.738 31.823 0.090 0.000 1.003 37 V HN 0.650 nan 8.190 nan 0.000 0.425 38 I N 3.653 124.274 120.570 0.085 0.000 2.392 38 I HA 0.603 4.743 4.170 -0.050 0.000 0.295 38 I C -0.850 175.347 176.117 0.132 0.000 0.985 38 I CA -0.739 60.645 61.300 0.140 0.000 1.221 38 I CB 2.027 40.123 38.000 0.160 0.000 1.366 38 I HN 0.307 nan 8.210 nan 0.000 0.467 39 V N 4.032 124.041 119.914 0.159 0.000 2.577 39 V HA 0.378 4.468 4.120 -0.050 0.000 0.303 39 V C 0.114 176.261 176.094 0.087 0.000 1.042 39 V CA -0.656 61.700 62.300 0.094 0.000 0.872 39 V CB 1.891 33.756 31.823 0.069 0.000 0.998 39 V HN 0.855 nan 8.190 nan 0.000 0.423 40 T N 0.562 115.142 114.554 0.042 0.000 2.927 40 T HA 0.606 4.926 4.350 -0.050 0.000 0.281 40 T C 0.966 175.708 174.700 0.070 0.000 0.998 40 T CA 0.255 62.369 62.100 0.023 0.000 1.019 40 T CB 1.474 70.396 68.868 0.091 0.000 1.061 40 T HN 2.112 nan 8.240 nan 0.000 0.518 41 G N 0.364 109.206 108.800 0.071 0.000 2.421 41 G HA2 -0.014 3.916 3.960 -0.050 0.000 0.300 41 G HA3 -0.014 3.916 3.960 -0.050 0.000 0.300 41 G C 0.657 175.578 174.900 0.035 0.000 0.974 41 G CA 0.194 45.345 45.100 0.085 0.000 1.062 41 G HN 1.529 nan 8.290 nan 0.000 0.514 42 A N -0.308 122.521 122.820 0.015 0.000 2.387 42 A HA 0.541 4.831 4.320 -0.050 0.000 0.234 42 A C 2.270 179.825 177.584 -0.048 0.000 1.253 42 A CA 1.357 53.385 52.037 -0.016 0.000 0.894 42 A CB -0.143 18.863 19.000 0.010 0.000 0.963 42 A HN 1.531 nan 8.150 nan 0.000 0.508 43 S N 0.878 116.561 115.700 -0.028 0.000 2.368 43 S HA -0.067 4.373 4.470 -0.050 0.000 0.224 43 S C 1.116 175.675 174.600 -0.069 0.000 1.029 43 S CA 1.036 59.210 58.200 -0.042 0.000 0.988 43 S CB -0.267 62.919 63.200 -0.023 0.000 0.838 43 S HN 0.674 nan 8.310 nan 0.000 0.462 44 K N -0.025 120.341 120.400 -0.057 0.000 2.261 44 K HA 0.648 4.938 4.320 -0.050 0.000 0.242 44 K C 0.999 177.560 176.600 -0.065 0.000 1.083 44 K CA -0.492 55.757 56.287 -0.063 0.000 0.880 44 K CB 0.258 32.738 32.500 -0.034 0.000 1.353 44 K HN 0.341 nan 8.250 nan 0.000 0.486 45 G N 0.943 109.711 108.800 -0.054 0.000 2.602 45 G HA2 -0.343 3.587 3.960 -0.050 0.000 0.306 45 G HA3 -0.343 3.587 3.960 -0.050 0.000 0.306 45 G C 1.030 175.899 174.900 -0.051 0.000 1.301 45 G CA 0.649 45.727 45.100 -0.038 0.000 0.974 45 G HN 0.674 nan 8.290 nan 0.000 0.547 46 I N 1.419 121.974 120.570 -0.026 0.000 2.248 46 I HA -0.181 3.959 4.170 -0.050 0.000 0.248 46 I C 3.058 179.149 176.117 -0.043 0.000 1.107 46 I CA 2.041 63.324 61.300 -0.028 0.000 1.373 46 I CB -1.167 36.824 38.000 -0.015 0.000 1.055 46 I HN 0.635 nan 8.210 nan 0.000 0.418 47 G N 0.972 109.747 108.800 -0.042 0.000 2.418 47 G HA2 -0.277 3.652 3.960 -0.050 0.000 0.217 47 G HA3 -0.277 3.652 3.960 -0.050 0.000 0.217 47 G C 1.796 176.629 174.900 -0.112 0.000 1.158 47 G CA 0.839 45.911 45.100 -0.047 0.000 0.771 47 G HN 0.322 nan 8.290 nan 0.000 0.545 48 R N 0.297 120.684 120.500 -0.189 0.000 2.080 48 R HA -0.107 4.203 4.340 -0.050 0.000 0.236 48 R C 2.461 178.424 176.300 -0.562 0.000 1.137 48 R CA 1.774 57.623 56.100 -0.419 0.000 0.943 48 R CB -0.258 29.773 30.300 -0.447 0.000 0.846 48 R HN 0.187 nan 8.270 nan 0.000 0.431 49 E N 0.570 120.579 120.200 -0.318 0.000 2.114 49 E HA -0.265 4.055 4.350 -0.050 0.000 0.199 49 E C 2.026 178.647 176.600 0.036 0.000 1.008 49 E CA 1.805 58.128 56.400 -0.129 0.000 0.810 49 E CB -0.323 29.382 29.700 0.009 0.000 0.739 49 E HN 0.518 nan 8.360 nan 0.000 0.456 50 M N -0.032 119.582 119.600 0.023 0.000 2.086 50 M HA -0.138 4.312 4.480 -0.050 0.000 0.261 50 M C 2.383 178.740 176.300 0.096 0.000 1.067 50 M CA 1.569 56.921 55.300 0.087 0.000 1.116 50 M CB -0.328 32.286 32.600 0.022 0.000 1.348 50 M HN 0.102 nan 8.290 nan 0.000 0.407 51 A N -0.004 122.823 122.820 0.011 0.000 1.883 51 A HA -0.202 4.088 4.320 -0.050 0.000 0.217 51 A C 1.848 179.559 177.584 0.212 0.000 1.186 51 A CA 1.574 53.656 52.037 0.075 0.000 0.624 51 A CB -1.073 17.940 19.000 0.022 0.000 0.822 51 A HN 0.435 nan 8.150 nan 0.000 0.444 52 Y N 0.088 120.414 120.300 0.043 0.000 2.097 52 Y HA -0.239 4.281 4.550 -0.050 0.000 0.282 52 Y C 2.673 178.568 175.900 -0.008 0.000 1.152 52 Y CA 1.099 59.203 58.100 0.006 0.000 1.136 52 Y CB -1.484 36.936 38.460 -0.067 0.000 0.975 52 Y HN 0.479 nan 8.280 nan 0.000 0.498 53 H N -0.190 119.005 119.070 0.210 0.000 2.319 53 H HA -0.174 4.352 4.556 -0.050 0.000 0.297 53 H C 2.442 177.841 175.328 0.118 0.000 1.097 53 H CA 1.884 58.013 56.048 0.134 0.000 1.285 53 H CB -0.630 29.188 29.762 0.093 0.000 1.368 53 H HN 0.304 nan 8.280 nan 0.000 0.495 54 L N 0.039 121.405 121.223 0.239 0.000 2.131 54 L HA -0.156 4.153 4.340 -0.050 0.000 0.210 54 L C 2.893 179.838 176.870 0.126 0.000 1.092 54 L CA 0.878 55.817 54.840 0.165 0.000 0.759 54 L CB -0.427 41.716 42.059 0.139 0.000 0.903 54 L HN 0.225 nan 8.230 nan 0.000 0.435 55 A N 0.078 122.977 122.820 0.132 0.000 1.872 55 A HA -0.183 4.106 4.320 -0.050 0.000 0.214 55 A C 2.294 179.905 177.584 0.045 0.000 1.187 55 A CA 1.349 53.434 52.037 0.080 0.000 0.614 55 A CB -0.341 18.717 19.000 0.096 0.000 0.826 55 A HN 0.234 nan 8.150 nan 0.000 0.442 56 K N -0.721 119.713 120.400 0.058 0.000 2.173 56 K HA -0.164 4.126 4.320 -0.050 0.000 0.207 56 K C 1.743 178.370 176.600 0.046 0.000 1.046 56 K CA 1.976 58.287 56.287 0.039 0.000 0.929 56 K CB -0.298 32.236 32.500 0.056 0.000 0.720 56 K HN 0.566 nan 8.250 nan 0.000 0.453 57 M N -1.324 118.318 119.600 0.071 0.000 2.556 57 M HA 0.109 4.559 4.480 -0.050 0.000 0.245 57 M C 0.996 177.307 176.300 0.019 0.000 1.128 57 M CA 0.777 56.109 55.300 0.053 0.000 1.069 57 M CB 0.733 33.386 32.600 0.088 0.000 1.469 57 M HN 0.367 nan 8.290 nan 0.000 0.494 58 G N 1.277 110.078 108.800 0.002 0.000 2.132 58 G HA2 -0.184 3.746 3.960 -0.050 0.000 0.234 58 G HA3 -0.184 3.746 3.960 -0.050 0.000 0.234 58 G C 0.218 175.078 174.900 -0.068 0.000 0.989 58 G CA 0.049 45.123 45.100 -0.043 0.000 0.676 58 G HN 0.690 nan 8.290 nan 0.000 0.522 59 A N 0.150 122.963 122.820 -0.012 0.000 2.366 59 A HA 0.603 4.892 4.320 -0.050 0.000 0.250 59 A C 0.590 178.143 177.584 -0.052 0.000 1.099 59 A CA -0.132 51.917 52.037 0.020 0.000 0.794 59 A CB 0.197 19.248 19.000 0.085 0.000 1.056 59 A HN 0.518 nan 8.150 nan 0.000 0.499 60 H N -0.752 118.354 119.070 0.059 0.000 2.511 60 H HA 0.473 4.998 4.556 -0.051 0.000 0.346 60 H C -0.288 175.093 175.328 0.088 0.000 1.128 60 H CA 0.201 56.294 56.048 0.074 0.000 1.342 60 H CB 1.237 31.043 29.762 0.072 0.000 1.470 60 H HN 0.599 nan 8.280 nan 0.000 0.546 61 V N -0.119 119.930 119.914 0.225 0.000 2.888 61 V HA 0.502 4.592 4.120 -0.050 0.000 0.309 61 V C -0.590 175.633 176.094 0.215 0.000 1.114 61 V CA -0.915 61.497 62.300 0.187 0.000 0.940 61 V CB 1.662 33.580 31.823 0.158 0.000 1.021 61 V HN 0.420 nan 8.190 nan 0.000 0.426 62 V N 4.339 124.367 119.914 0.190 0.000 2.487 62 V HA 0.775 4.865 4.120 -0.050 0.000 0.298 62 V C 0.114 176.380 176.094 0.287 0.000 1.028 62 V CA -0.310 62.122 62.300 0.221 0.000 0.860 62 V CB 1.620 33.496 31.823 0.088 0.000 0.991 62 V HN 1.180 nan 8.190 nan 0.000 0.427 63 V N 1.552 121.655 119.914 0.315 0.000 2.919 63 V HA 0.996 5.086 4.120 -0.050 0.000 0.316 63 V C -0.316 175.960 176.094 0.304 0.000 1.077 63 V CA -0.347 62.113 62.300 0.267 0.000 0.977 63 V CB 1.990 33.922 31.823 0.181 0.000 1.039 63 V HN 0.912 nan 8.190 nan 0.000 0.441 64 T N 0.757 115.398 114.554 0.144 0.000 2.868 64 T HA 0.908 5.228 4.350 -0.050 0.000 0.306 64 T C -0.652 174.046 174.700 -0.003 0.000 1.224 64 T CA 0.420 62.554 62.100 0.056 0.000 1.012 64 T CB 1.588 70.271 68.868 -0.308 0.000 1.221 64 T HN 2.498 nan 8.240 nan 0.000 0.499 65 A N 2.271 125.096 122.820 0.009 0.000 2.375 65 A HA 0.570 4.859 4.320 -0.050 0.000 0.299 65 A C 0.314 177.875 177.584 -0.038 0.000 1.044 65 A CA -0.412 51.608 52.037 -0.027 0.000 0.585 65 A CB 0.132 19.130 19.000 -0.003 0.000 1.438 65 A HN 0.775 nan 8.150 nan 0.000 0.574 66 R N 0.310 120.777 120.500 -0.055 0.000 2.080 66 R HA 0.076 4.386 4.340 -0.050 0.000 0.222 66 R C 0.626 176.905 176.300 -0.035 0.000 1.107 66 R CA 1.367 57.420 56.100 -0.079 0.000 0.980 66 R CB -0.180 30.072 30.300 -0.080 0.000 0.879 66 R HN 0.774 nan 8.270 nan 0.000 0.439 67 S N 1.334 117.024 115.700 -0.016 0.000 2.422 67 S HA 0.132 4.572 4.470 -0.050 0.000 0.283 67 S C 0.614 175.215 174.600 0.003 0.000 1.163 67 S CA -0.559 57.636 58.200 -0.008 0.000 1.054 67 S CB 1.734 64.925 63.200 -0.014 0.000 0.967 67 S HN 0.152 nan 8.310 nan 0.000 0.499 68 K N 2.776 123.192 120.400 0.027 0.000 2.097 68 K HA -0.180 4.109 4.320 -0.050 0.000 0.206 68 K C 1.516 178.081 176.600 -0.059 0.000 1.049 68 K CA 1.675 57.992 56.287 0.050 0.000 0.933 68 K CB -0.118 32.459 32.500 0.129 0.000 0.717 68 K HN 0.667 nan 8.250 nan 0.000 0.442 69 E N -0.189 119.990 120.200 -0.035 0.000 2.021 69 E HA -0.173 4.147 4.350 -0.050 0.000 0.200 69 E C 2.003 178.554 176.600 -0.080 0.000 1.015 69 E CA 2.240 58.610 56.400 -0.050 0.000 0.824 69 E CB -0.502 29.183 29.700 -0.024 0.000 0.762 69 E HN 0.235 nan 8.360 nan 0.000 0.454 70 T N 0.750 115.268 114.554 -0.061 0.000 2.833 70 T HA -0.093 4.227 4.350 -0.050 0.000 0.269 70 T C 1.799 176.443 174.700 -0.093 0.000 1.054 70 T CA 0.757 62.821 62.100 -0.059 0.000 1.135 70 T CB -0.199 68.645 68.868 -0.040 0.000 0.869 70 T HN 0.032 nan 8.240 nan 0.000 0.466 71 L N 0.480 121.618 121.223 -0.141 0.000 2.027 71 L HA -0.130 4.180 4.340 -0.050 0.000 0.206 71 L C 2.867 179.504 176.870 -0.389 0.000 1.074 71 L CA 1.364 56.078 54.840 -0.209 0.000 0.745 71 L CB -0.510 41.453 42.059 -0.159 0.000 0.898 71 L HN 0.267 nan 8.230 nan 0.000 0.433 72 Q N -0.103 119.370 119.800 -0.545 0.000 2.077 72 Q HA -0.285 4.025 4.340 -0.050 0.000 0.206 72 Q C 2.222 178.119 176.000 -0.171 0.000 0.989 72 Q CA 1.798 57.321 55.803 -0.468 0.000 0.853 72 Q CB -0.072 28.489 28.738 -0.295 0.000 0.907 72 Q HN 0.232 nan 8.270 nan 0.000 0.418 73 K N -0.201 120.141 120.400 -0.097 0.000 2.063 73 K HA -0.151 4.138 4.320 -0.050 0.000 0.208 73 K C 1.938 178.586 176.600 0.080 0.000 1.048 73 K CA 1.232 57.518 56.287 -0.001 0.000 0.928 73 K CB -0.428 32.074 32.500 0.003 0.000 0.713 73 K HN 0.041 nan 8.250 nan 0.000 0.442 74 V N -0.111 119.844 119.914 0.069 0.000 2.261 74 V HA -0.235 3.855 4.120 -0.050 0.000 0.246 74 V C 2.180 178.412 176.094 0.231 0.000 1.047 74 V CA 1.658 64.079 62.300 0.202 0.000 1.015 74 V CB -0.559 31.304 31.823 0.067 0.000 0.642 74 V HN 0.049 nan 8.190 nan 0.000 0.446 75 V N 0.173 120.148 119.914 0.101 0.000 2.252 75 V HA -0.311 3.779 4.120 -0.050 0.000 0.249 75 V C 2.789 178.936 176.094 0.089 0.000 1.056 75 V CA 2.612 64.979 62.300 0.112 0.000 1.022 75 V CB -0.858 31.031 31.823 0.109 0.000 0.641 75 V HN 0.660 nan 8.190 nan 0.000 0.445 76 S N -1.167 114.568 115.700 0.058 0.000 2.359 76 S HA -0.322 4.118 4.470 -0.050 0.000 0.224 76 S C 2.151 176.765 174.600 0.023 0.000 1.035 76 S CA 1.997 60.217 58.200 0.032 0.000 1.018 76 S CB -0.605 62.609 63.200 0.023 0.000 0.876 76 S HN 0.764 nan 8.310 nan 0.000 0.448 77 H N -0.266 118.790 119.070 -0.023 0.000 2.457 77 H HA -0.034 4.492 4.556 -0.051 0.000 0.294 77 H C 2.181 177.420 175.328 -0.148 0.000 1.064 77 H CA 1.561 57.536 56.048 -0.121 0.000 1.330 77 H CB -0.465 29.171 29.762 -0.211 0.000 1.395 77 H HN 0.511 nan 8.280 nan 0.000 0.541 78 C N 0.221 119.571 119.300 0.083 0.000 2.450 78 C HA -0.025 4.404 4.460 -0.050 0.000 0.279 78 C C 3.002 177.978 174.990 -0.023 0.000 1.335 78 C CA 0.171 59.233 59.018 0.074 0.000 1.749 78 C CB -0.887 26.955 27.740 0.169 0.000 1.963 78 C HN 0.471 nan 8.230 nan 0.000 0.501 79 L N 0.267 121.467 121.223 -0.038 0.000 2.201 79 L HA -0.107 4.203 4.340 -0.050 0.000 0.212 79 L C 2.438 179.247 176.870 -0.102 0.000 1.105 79 L CA 1.353 56.156 54.840 -0.062 0.000 0.775 79 L CB -0.501 41.528 42.059 -0.050 0.000 0.913 79 L HN 0.426 nan 8.230 nan 0.000 0.440 80 E N -0.305 119.796 120.200 -0.165 0.000 2.371 80 E HA -0.044 4.276 4.350 -0.050 0.000 0.194 80 E C 2.025 178.487 176.600 -0.230 0.000 1.012 80 E CA 0.271 56.541 56.400 -0.216 0.000 0.860 80 E CB 0.282 29.794 29.700 -0.313 0.000 0.811 80 E HN 0.460 nan 8.360 nan 0.000 0.502 81 L N -1.139 119.951 121.223 -0.222 0.000 2.529 81 L HA 0.187 4.497 4.340 -0.050 0.000 0.223 81 L C 1.214 178.029 176.870 -0.091 0.000 1.113 81 L CA 0.513 55.253 54.840 -0.167 0.000 0.861 81 L CB 0.622 42.590 42.059 -0.152 0.000 1.012 81 L HN 0.275 nan 8.230 nan 0.000 0.461 82 G N -0.383 108.367 108.800 -0.083 0.000 2.159 82 G HA2 -0.158 3.772 3.960 -0.050 0.000 0.170 82 G HA3 -0.158 3.772 3.960 -0.050 0.000 0.170 82 G C 0.347 175.210 174.900 -0.061 0.000 1.007 82 G CA -0.261 44.800 45.100 -0.064 0.000 0.672 82 G HN 0.368 nan 8.290 nan 0.000 0.507 83 A N 0.413 123.201 122.820 -0.053 0.000 2.565 83 A HA 0.654 4.944 4.320 -0.050 0.000 0.237 83 A C 1.896 179.400 177.584 -0.133 0.000 1.053 83 A CA 1.160 53.158 52.037 -0.065 0.000 0.755 83 A CB 0.282 19.270 19.000 -0.021 0.000 0.980 83 A HN 1.870 nan 8.150 nan 0.000 0.506 84 A N 2.271 124.941 122.820 -0.251 0.000 1.986 84 A HA 0.228 4.518 4.320 -0.050 0.000 0.220 84 A C 1.311 178.698 177.584 -0.328 0.000 1.171 84 A CA 2.046 53.832 52.037 -0.418 0.000 0.640 84 A CB -0.588 17.862 19.000 -0.917 0.000 0.811 84 A HN 2.367 nan 8.150 nan 0.000 0.451 85 S N -4.016 111.557 115.700 -0.212 0.000 2.615 85 S HA 0.646 5.086 4.470 -0.050 0.000 0.268 85 S C -1.007 173.602 174.600 0.015 0.000 1.146 85 S CA 0.037 58.239 58.200 0.003 0.000 0.818 85 S CB 0.876 64.280 63.200 0.340 0.000 1.111 85 S HN 1.835 nan 8.310 nan 0.000 0.465 86 A N 2.014 124.764 122.820 -0.117 0.000 2.522 86 A HA 0.657 4.946 4.320 -0.050 0.000 0.290 86 A C -1.003 176.474 177.584 -0.178 0.000 1.047 86 A CA -0.661 51.355 52.037 -0.035 0.000 0.935 86 A CB 0.271 19.279 19.000 0.015 0.000 1.451 86 A HN 0.850 nan 8.150 nan 0.000 0.398 87 H N 0.688 119.849 119.070 0.152 0.000 2.737 87 H HA 0.747 5.273 4.556 -0.050 0.000 0.358 87 H C -1.010 174.468 175.328 0.250 0.000 1.187 87 H CA -0.330 55.808 56.048 0.151 0.000 1.221 87 H CB 2.198 31.981 29.762 0.034 0.000 1.799 87 H HN 0.812 nan 8.280 nan 0.000 0.568 88 Y N -1.248 119.193 120.300 0.235 0.000 2.562 88 Y HA 0.683 5.202 4.550 -0.051 0.000 0.345 88 Y C -1.503 174.529 175.900 0.221 0.000 1.045 88 Y CA -1.183 57.043 58.100 0.210 0.000 1.028 88 Y CB 1.535 40.087 38.460 0.154 0.000 1.297 88 Y HN 0.382 nan 8.280 nan 0.000 0.463 89 I N 2.921 123.695 120.570 0.340 0.000 2.531 89 I HA 0.579 4.719 4.170 -0.050 0.000 0.283 89 I C -0.566 175.798 176.117 0.413 0.000 1.083 89 I CA -1.129 60.355 61.300 0.307 0.000 1.071 89 I CB 1.787 40.020 38.000 0.388 0.000 1.210 89 I HN 0.947 nan 8.210 nan 0.000 0.450 90 A N 4.493 127.507 122.820 0.322 0.000 2.388 90 A HA 0.901 5.191 4.320 -0.050 0.000 0.257 90 A C 0.360 177.938 177.584 -0.011 0.000 1.095 90 A CA 0.116 52.262 52.037 0.181 0.000 0.791 90 A CB 0.687 19.767 19.000 0.133 0.000 1.029 90 A HN 0.954 nan 8.150 nan 0.000 0.489 91 G N -0.580 107.994 108.800 -0.377 0.000 2.466 91 G HA2 0.491 4.420 3.960 -0.050 0.000 0.291 91 G HA3 0.491 4.420 3.960 -0.050 0.000 0.291 91 G C -0.805 173.514 174.900 -0.969 0.000 1.460 91 G CA 0.156 44.370 45.100 -1.477 0.000 0.791 91 G HN 0.982 nan 8.290 nan 0.000 0.505 92 T N 0.558 114.602 114.554 -0.850 0.000 2.837 92 T HA 0.438 4.758 4.350 -0.050 0.000 0.285 92 T C 1.294 175.915 174.700 -0.132 0.000 0.984 92 T CA -0.603 61.294 62.100 -0.337 0.000 1.049 92 T CB 0.764 69.517 68.868 -0.192 0.000 0.947 92 T HN 0.305 nan 8.240 nan 0.000 0.472 93 M N 3.053 122.625 119.600 -0.046 0.000 2.618 93 M HA 0.152 4.601 4.480 -0.050 0.000 0.240 93 M C 1.735 178.088 176.300 0.087 0.000 1.123 93 M CA 0.563 55.883 55.300 0.033 0.000 1.060 93 M CB -0.887 31.601 32.600 -0.186 0.000 1.535 93 M HN 0.764 nan 8.290 nan 0.000 0.507 94 E N 0.647 120.879 120.200 0.053 0.000 2.409 94 E HA -0.132 4.187 4.350 -0.050 0.000 0.198 94 E C -0.126 176.511 176.600 0.063 0.000 1.024 94 E CA 0.380 56.816 56.400 0.059 0.000 0.861 94 E CB 0.293 30.015 29.700 0.036 0.000 0.788 94 E HN 0.234 nan 8.360 nan 0.000 0.521 95 D N -0.301 120.148 120.400 0.083 0.000 2.462 95 D HA 0.046 4.656 4.640 -0.050 0.000 0.245 95 D C 0.851 177.240 176.300 0.147 0.000 1.122 95 D CA -0.347 53.713 54.000 0.100 0.000 0.864 95 D CB 0.892 41.742 40.800 0.082 0.000 1.098 95 D HN -0.138 nan 8.370 nan 0.000 0.541 96 M N 1.943 121.602 119.600 0.098 0.000 2.358 96 M HA -0.067 4.382 4.480 -0.050 0.000 0.264 96 M C 1.449 177.796 176.300 0.078 0.000 1.064 96 M CA 0.918 56.265 55.300 0.080 0.000 1.093 96 M CB -1.063 31.564 32.600 0.045 0.000 1.401 96 M HN 0.331 nan 8.290 nan 0.000 0.440 97 T N 0.398 115.010 114.554 0.096 0.000 2.857 97 T HA -0.091 4.229 4.350 -0.050 0.000 0.266 97 T C 1.509 176.276 174.700 0.112 0.000 1.048 97 T CA 0.872 63.023 62.100 0.085 0.000 1.139 97 T CB -0.371 68.547 68.868 0.083 0.000 0.874 97 T HN 0.343 nan 8.240 nan 0.000 0.455 98 F N 2.544 122.509 119.950 0.026 0.000 2.113 98 F HA 0.109 4.606 4.527 -0.049 0.000 0.297 98 F C 2.430 178.267 175.800 0.062 0.000 1.103 98 F CA 0.850 58.872 58.000 0.036 0.000 1.248 98 F CB -0.794 38.212 39.000 0.010 0.000 0.999 98 F HN 0.130 nan 8.300 nan 0.000 0.475 99 A N 0.236 123.003 122.820 -0.088 0.000 1.892 99 A HA -0.311 3.978 4.320 -0.050 0.000 0.218 99 A C 2.277 179.791 177.584 -0.117 0.000 1.188 99 A CA 2.120 54.057 52.037 -0.166 0.000 0.631 99 A CB -1.252 17.755 19.000 0.012 0.000 0.822 99 A HN 0.617 nan 8.150 nan 0.000 0.447 100 E N -0.702 119.466 120.200 -0.054 0.000 2.106 100 E HA -0.225 4.094 4.350 -0.050 0.000 0.192 100 E C 2.175 178.737 176.600 -0.064 0.000 0.984 100 E CA 1.247 57.627 56.400 -0.032 0.000 0.806 100 E CB -0.118 29.576 29.700 -0.009 0.000 0.750 100 E HN 0.782 nan 8.360 nan 0.000 0.458 101 Q N -0.507 119.236 119.800 -0.096 0.000 2.137 101 Q HA -0.119 4.191 4.340 -0.050 0.000 0.198 101 Q C 1.949 177.857 176.000 -0.153 0.000 0.960 101 Q CA 1.016 56.759 55.803 -0.099 0.000 0.847 101 Q CB -0.199 28.511 28.738 -0.048 0.000 0.915 101 Q HN 0.306 nan 8.270 nan 0.000 0.448 102 F N 1.218 120.897 119.950 -0.451 0.000 2.045 102 F HA -0.325 4.170 4.527 -0.053 0.000 0.297 102 F C 1.949 177.608 175.800 -0.235 0.000 1.114 102 F CA 1.620 59.355 58.000 -0.441 0.000 1.207 102 F CB -0.522 38.081 39.000 -0.662 0.000 0.964 102 F HN -0.185 nan 8.300 nan 0.000 0.486 103 V N 0.579 120.339 119.914 -0.257 0.000 2.407 103 V HA -0.288 3.801 4.120 -0.050 0.000 0.248 103 V C 2.717 178.636 176.094 -0.292 0.000 1.055 103 V CA 1.658 63.769 62.300 -0.314 0.000 1.049 103 V CB -1.625 30.161 31.823 -0.061 0.000 0.662 103 V HN 0.581 nan 8.190 nan 0.000 0.455 104 A N -0.592 122.104 122.820 -0.207 0.000 1.845 104 A HA -0.306 3.983 4.320 -0.050 0.000 0.215 104 A C 2.169 179.628 177.584 -0.207 0.000 1.195 104 A CA 2.067 54.004 52.037 -0.166 0.000 0.616 104 A CB -0.632 18.300 19.000 -0.113 0.000 0.832 104 A HN 0.569 nan 8.150 nan 0.000 0.443 105 Q N -0.694 118.969 119.800 -0.228 0.000 2.112 105 Q HA -0.193 4.117 4.340 -0.050 0.000 0.206 105 Q C 2.368 178.188 176.000 -0.301 0.000 0.987 105 Q CA 1.754 57.420 55.803 -0.228 0.000 0.858 105 Q CB -0.430 28.192 28.738 -0.194 0.000 0.905 105 Q HN 0.706 nan 8.270 nan 0.000 0.420 106 A N 0.539 123.094 122.820 -0.442 0.000 1.898 106 A HA -0.078 4.211 4.320 -0.050 0.000 0.216 106 A C 2.293 179.697 177.584 -0.300 0.000 1.181 106 A CA 1.469 53.238 52.037 -0.446 0.000 0.620 106 A CB -1.151 17.420 19.000 -0.714 0.000 0.819 106 A HN 0.493 nan 8.150 nan 0.000 0.442 107 G N -0.132 108.512 108.800 -0.261 0.000 2.440 107 G HA2 -0.262 3.668 3.960 -0.050 0.000 0.218 107 G HA3 -0.262 3.668 3.960 -0.050 0.000 0.218 107 G C 1.689 176.486 174.900 -0.171 0.000 1.154 107 G CA 1.221 46.211 45.100 -0.183 0.000 0.767 107 G HN 0.588 nan 8.290 nan 0.000 0.552 108 K N -0.248 120.045 120.400 -0.179 0.000 2.062 108 K HA 0.170 4.459 4.320 -0.050 0.000 0.205 108 K C 2.424 178.909 176.600 -0.191 0.000 1.051 108 K CA 0.418 56.609 56.287 -0.159 0.000 0.941 108 K CB -0.245 32.170 32.500 -0.142 0.000 0.719 108 K HN 0.227 nan 8.250 nan 0.000 0.440 109 L N 0.323 121.390 121.223 -0.259 0.000 2.265 109 L HA -0.113 4.197 4.340 -0.050 0.000 0.215 109 L C 1.932 178.636 176.870 -0.275 0.000 1.117 109 L CA 1.127 55.742 54.840 -0.376 0.000 0.782 109 L CB -0.065 41.631 42.059 -0.605 0.000 0.914 109 L HN 0.238 nan 8.230 nan 0.000 0.441 110 M N -1.678 117.798 119.600 -0.207 0.000 2.289 110 M HA 0.277 4.727 4.480 -0.050 0.000 0.335 110 M C 0.925 177.101 176.300 -0.207 0.000 0.961 110 M CA 0.138 55.316 55.300 -0.204 0.000 1.018 110 M CB 1.128 33.629 32.600 -0.165 0.000 1.678 110 M HN 0.140 nan 8.290 nan 0.000 0.589 111 G N 2.116 110.820 108.800 -0.160 0.000 2.371 111 G HA2 0.008 3.938 3.960 -0.050 0.000 0.299 111 G HA3 0.008 3.938 3.960 -0.050 0.000 0.299 111 G C 0.335 175.164 174.900 -0.119 0.000 1.014 111 G CA 0.409 45.433 45.100 -0.128 0.000 1.097 111 G HN 0.875 nan 8.290 nan 0.000 0.512 112 G N -1.739 106.992 108.800 -0.115 0.000 2.343 112 G HA2 0.506 4.436 3.960 -0.050 0.000 0.465 112 G HA3 0.506 4.436 3.960 -0.050 0.000 0.465 112 G C -1.270 173.578 174.900 -0.087 0.000 1.282 112 G CA -0.153 44.892 45.100 -0.092 0.000 0.996 112 G HN 1.834 nan 8.290 nan 0.000 0.521 113 L N -0.469 120.718 121.223 -0.061 0.000 2.549 113 L HA 0.729 5.039 4.340 -0.050 0.000 0.259 113 L C -0.473 176.385 176.870 -0.021 0.000 0.934 113 L CA -0.424 54.391 54.840 -0.043 0.000 0.865 113 L CB 2.087 44.118 42.059 -0.048 0.000 1.352 113 L HN 0.641 nan 8.230 nan 0.000 0.410 114 D N 3.675 124.074 120.400 -0.002 0.000 2.455 114 D HA 0.232 4.842 4.640 -0.050 0.000 0.228 114 D C -0.061 176.250 176.300 0.019 0.000 1.070 114 D CA 0.550 54.556 54.000 0.010 0.000 0.881 114 D CB 1.093 41.907 40.800 0.024 0.000 1.087 114 D HN 0.461 nan 8.370 nan 0.000 0.498 115 M N 0.993 120.607 119.600 0.023 0.000 2.465 115 M HA 0.365 4.815 4.480 -0.050 0.000 0.284 115 M C -2.353 173.961 176.300 0.024 0.000 1.212 115 M CA -0.792 54.522 55.300 0.024 0.000 0.910 115 M CB 2.904 35.522 32.600 0.030 0.000 1.725 115 M HN -0.130 nan 8.290 nan 0.000 0.477 116 L N 5.618 126.849 121.223 0.014 0.000 2.372 116 L HA 0.634 4.944 4.340 -0.050 0.000 0.273 116 L C -1.888 174.963 176.870 -0.031 0.000 0.989 116 L CA -0.097 54.749 54.840 0.010 0.000 0.841 116 L CB 1.524 43.594 42.059 0.017 0.000 1.225 116 L HN 0.713 nan 8.230 nan 0.000 0.414 117 I N 6.441 126.993 120.570 -0.030 0.000 2.330 117 I HA 0.292 4.432 4.170 -0.050 0.000 0.286 117 I C -0.598 175.433 176.117 -0.143 0.000 1.025 117 I CA -0.384 60.870 61.300 -0.076 0.000 1.197 117 I CB 0.966 38.945 38.000 -0.035 0.000 1.358 117 I HN 0.446 nan 8.210 nan 0.000 0.467 118 L N 6.634 127.679 121.223 -0.297 0.000 2.261 118 L HA 0.348 4.658 4.340 -0.050 0.000 0.289 118 L C 0.996 177.609 176.870 -0.427 0.000 1.059 118 L CA -0.012 54.448 54.840 -0.634 0.000 0.816 118 L CB 0.345 41.636 42.059 -1.279 0.000 1.191 118 L HN 0.705 nan 8.230 nan 0.000 0.431 119 N N 1.537 120.106 118.700 -0.219 0.000 2.218 119 N HA -0.045 4.665 4.740 -0.050 0.000 0.224 119 N C 0.345 175.904 175.510 0.083 0.000 1.248 119 N CA -0.281 52.762 53.050 -0.012 0.000 0.875 119 N CB 0.596 39.083 38.487 -0.001 0.000 1.165 119 N HN 0.808 nan 8.380 nan 0.000 0.485 120 H N 1.307 120.454 119.070 0.128 0.000 2.771 120 H HA 0.470 4.996 4.556 -0.050 0.000 0.364 120 H C 0.599 176.066 175.328 0.231 0.000 1.133 120 H CA -0.180 55.959 56.048 0.151 0.000 1.423 120 H CB 0.637 30.460 29.762 0.103 0.000 1.425 120 H HN 0.153 nan 8.280 nan 0.000 0.606 121 I N -1.780 118.928 120.570 0.230 0.000 3.174 121 I HA 0.476 4.616 4.170 -0.050 0.000 0.313 121 I C -0.316 175.927 176.117 0.211 0.000 1.155 121 I CA -1.333 60.078 61.300 0.185 0.000 0.977 121 I CB 2.380 40.501 38.000 0.202 0.000 1.248 121 I HN 0.664 nan 8.210 nan 0.000 0.453 122 T N 1.491 116.160 114.554 0.190 0.000 2.904 122 T HA 0.268 4.587 4.350 -0.050 0.000 0.290 122 T C 0.145 174.952 174.700 0.179 0.000 1.018 122 T CA -0.303 61.904 62.100 0.177 0.000 1.075 122 T CB 0.133 69.105 68.868 0.174 0.000 0.986 122 T HN 0.628 nan 8.240 nan 0.000 0.523 123 N N 2.714 121.498 118.700 0.140 0.000 2.353 123 N HA 0.184 4.894 4.740 -0.050 0.000 0.248 123 N C -0.134 175.466 175.510 0.150 0.000 1.240 123 N CA 0.498 53.612 53.050 0.107 0.000 0.862 123 N CB 0.417 38.940 38.487 0.060 0.000 1.086 123 N HN 0.675 nan 8.380 nan 0.000 0.453 124 T N -1.279 113.331 114.554 0.094 0.000 2.731 124 T HA 0.721 5.041 4.350 -0.050 0.000 0.300 124 T C -0.524 174.170 174.700 -0.011 0.000 1.283 124 T CA -0.881 61.272 62.100 0.088 0.000 1.005 124 T CB 1.424 70.399 68.868 0.178 0.000 1.420 124 T HN 0.525 nan 8.240 nan 0.000 0.503 125 S N -0.346 115.337 115.700 -0.028 0.000 2.671 125 S HA 0.731 5.171 4.470 -0.050 0.000 0.277 125 S C -1.559 173.022 174.600 -0.031 0.000 1.165 125 S CA -1.172 57.002 58.200 -0.043 0.000 0.822 125 S CB 0.654 63.827 63.200 -0.046 0.000 1.150 125 S HN 0.663 nan 8.310 nan 0.000 0.479 126 L N 1.621 122.824 121.223 -0.034 0.000 2.261 126 L HA 0.552 4.862 4.340 -0.050 0.000 0.289 126 L C -0.311 176.561 176.870 0.003 0.000 1.059 126 L CA -0.243 54.587 54.840 -0.018 0.000 0.816 126 L CB -0.169 41.873 42.059 -0.028 0.000 1.191 126 L HN 0.719 nan 8.230 nan 0.000 0.431 127 N N 2.658 121.372 118.700 0.023 0.000 2.446 127 N HA 0.418 5.128 4.740 -0.050 0.000 0.272 127 N C -1.101 174.425 175.510 0.028 0.000 1.127 127 N CA -0.929 52.136 53.050 0.026 0.000 0.896 127 N CB 2.140 40.641 38.487 0.023 0.000 1.658 127 N HN 0.363 nan 8.380 nan 0.000 0.483 128 L N 1.589 122.807 121.223 -0.010 0.000 2.514 128 L HA 0.093 4.403 4.340 -0.050 0.000 0.280 128 L C -0.226 176.525 176.870 -0.197 0.000 1.223 128 L CA 0.471 55.250 54.840 -0.101 0.000 0.864 128 L CB 0.077 42.025 42.059 -0.184 0.000 1.118 128 L HN 0.500 nan 8.230 nan 0.000 0.494 129 F N 2.027 121.806 119.950 -0.286 0.000 2.391 129 F HA 0.267 4.765 4.527 -0.049 0.000 0.359 129 F C 0.654 176.254 175.800 -0.333 0.000 1.122 129 F CA -0.157 57.714 58.000 -0.215 0.000 1.120 129 F CB 0.551 39.506 39.000 -0.075 0.000 1.142 129 F HN 0.483 nan 8.300 nan 0.000 0.483 130 H N 2.259 120.913 119.070 -0.692 0.000 2.336 130 H HA 0.232 4.758 4.556 -0.050 0.000 0.307 130 H C -0.406 174.420 175.328 -0.837 0.000 1.056 130 H CA 0.593 56.325 56.048 -0.526 0.000 1.471 130 H CB 0.316 29.924 29.762 -0.257 0.000 1.502 130 H HN 0.575 nan 8.280 nan 0.000 0.630 131 D N -0.677 119.342 120.400 -0.635 0.000 3.453 131 D HA 0.077 4.686 4.640 -0.050 0.000 0.312 131 D C -1.227 174.943 176.300 -0.216 0.000 1.349 131 D CA -0.244 53.506 54.000 -0.417 0.000 0.739 131 D CB 0.110 40.839 40.800 -0.118 0.000 1.312 131 D HN 0.063 nan 8.370 nan 0.000 0.628 132 D N 1.066 121.297 120.400 -0.282 0.000 2.639 132 D HA 0.246 4.856 4.640 -0.050 0.000 0.233 132 D C 1.005 177.463 176.300 0.264 0.000 1.161 132 D CA -0.344 53.697 54.000 0.067 0.000 1.003 132 D CB 0.313 41.181 40.800 0.114 0.000 1.034 132 D HN 0.371 nan 8.370 nan 0.000 0.514 133 I N 0.843 121.555 120.570 0.237 0.000 2.546 133 I HA -0.188 3.952 4.170 -0.050 0.000 0.255 133 I C 2.017 178.199 176.117 0.109 0.000 1.163 133 I CA 0.572 61.984 61.300 0.186 0.000 1.457 133 I CB -0.122 37.928 38.000 0.083 0.000 1.092 133 I HN 0.397 nan 8.210 nan 0.000 0.434 134 H N -0.543 118.598 119.070 0.119 0.000 2.428 134 H HA -0.148 4.378 4.556 -0.050 0.000 0.296 134 H C 2.067 177.485 175.328 0.150 0.000 1.062 134 H CA 1.409 57.521 56.048 0.107 0.000 1.350 134 H CB -0.123 29.690 29.762 0.085 0.000 1.403 134 H HN 0.508 nan 8.280 nan 0.000 0.533 135 H N 0.772 119.962 119.070 0.200 0.000 2.363 135 H HA -0.065 4.461 4.556 -0.049 0.000 0.301 135 H C 2.214 177.623 175.328 0.136 0.000 1.074 135 H CA 0.924 57.063 56.048 0.152 0.000 1.354 135 H CB 0.422 30.271 29.762 0.144 0.000 1.397 135 H HN 0.034 nan 8.280 nan 0.000 0.516 136 V N 1.508 121.459 119.914 0.061 0.000 2.287 136 V HA -0.273 3.817 4.120 -0.050 0.000 0.248 136 V C 2.788 178.853 176.094 -0.049 0.000 1.053 136 V CA 2.210 64.488 62.300 -0.037 0.000 1.027 136 V CB -0.672 31.176 31.823 0.041 0.000 0.646 136 V HN 0.394 nan 8.190 nan 0.000 0.447 137 R N 0.077 120.576 120.500 -0.002 0.000 2.081 137 R HA -0.220 4.090 4.340 -0.050 0.000 0.235 137 R C 2.427 178.734 176.300 0.011 0.000 1.131 137 R CA 2.073 58.168 56.100 -0.010 0.000 0.960 137 R CB -0.213 30.067 30.300 -0.035 0.000 0.856 137 R HN 0.494 nan 8.270 nan 0.000 0.436 138 K N -0.198 120.223 120.400 0.036 0.000 2.025 138 K HA -0.073 4.217 4.320 -0.050 0.000 0.207 138 K C 2.049 178.663 176.600 0.023 0.000 1.049 138 K CA 1.746 58.068 56.287 0.059 0.000 0.933 138 K CB -0.019 32.556 32.500 0.127 0.000 0.714 138 K HN 0.059 nan 8.250 nan 0.000 0.438 139 S N 0.825 116.485 115.700 -0.068 0.000 2.372 139 S HA -0.226 4.214 4.470 -0.050 0.000 0.227 139 S C 1.813 176.394 174.600 -0.031 0.000 1.044 139 S CA 1.858 60.008 58.200 -0.083 0.000 1.050 139 S CB -0.254 62.825 63.200 -0.202 0.000 0.901 139 S HN 0.272 nan 8.310 nan 0.000 0.447 140 M N 1.186 120.773 119.600 -0.021 0.000 2.175 140 M HA -0.011 4.439 4.480 -0.050 0.000 0.264 140 M C 1.873 178.239 176.300 0.110 0.000 1.063 140 M CA 1.201 56.528 55.300 0.045 0.000 1.119 140 M CB -0.368 32.242 32.600 0.018 0.000 1.377 140 M HN 0.059 nan 8.290 nan 0.000 0.415 141 E N -0.690 119.549 120.200 0.065 0.000 2.017 141 E HA -0.140 4.180 4.350 -0.050 0.000 0.193 141 E C 2.163 178.808 176.600 0.075 0.000 0.997 141 E CA 1.656 58.094 56.400 0.063 0.000 0.804 141 E CB -0.734 29.001 29.700 0.058 0.000 0.757 141 E HN 0.339 nan 8.360 nan 0.000 0.448 142 V N 2.050 122.018 119.914 0.091 0.000 2.446 142 V HA -0.134 3.955 4.120 -0.050 0.000 0.244 142 V C 1.589 177.754 176.094 0.119 0.000 1.039 142 V CA 1.420 63.815 62.300 0.158 0.000 1.045 142 V CB -0.396 31.532 31.823 0.175 0.000 0.681 142 V HN 0.150 nan 8.190 nan 0.000 0.459 143 N N -0.982 117.701 118.700 -0.029 0.000 2.446 143 N HA 0.024 4.734 4.740 -0.050 0.000 0.179 143 N C 1.189 176.380 175.510 -0.531 0.000 1.054 143 N CA 0.837 53.720 53.050 -0.279 0.000 0.905 143 N CB 0.166 38.529 38.487 -0.207 0.000 0.973 143 N HN 0.570 nan 8.380 nan 0.000 0.448 144 F N -0.157 119.571 119.950 -0.370 0.000 2.362 144 F HA 0.281 4.773 4.527 -0.058 0.000 0.264 144 F C 1.722 177.438 175.800 -0.140 0.000 0.905 144 F CA -0.287 57.522 58.000 -0.317 0.000 1.142 144 F CB -0.710 38.162 39.000 -0.213 0.000 1.250 144 F HN -0.182 nan 8.300 nan 0.000 0.771 145 L N 1.304 122.305 121.223 -0.370 0.000 2.013 145 L HA -0.171 4.139 4.340 -0.050 0.000 0.212 145 L C 2.714 179.446 176.870 -0.230 0.000 1.073 145 L CA 2.619 57.186 54.840 -0.456 0.000 0.753 145 L CB -1.050 40.923 42.059 -0.143 0.000 0.890 145 L HN 0.495 nan 8.230 nan 0.000 0.432 146 S N -1.788 113.915 115.700 0.005 0.000 2.383 146 S HA -0.281 4.158 4.470 -0.050 0.000 0.229 146 S C 2.049 176.792 174.600 0.238 0.000 1.030 146 S CA 1.384 59.678 58.200 0.156 0.000 1.002 146 S CB -1.122 62.268 63.200 0.318 0.000 0.829 146 S HN 0.474 nan 8.310 nan 0.000 0.467 147 Y N 2.204 122.492 120.300 -0.019 0.000 2.114 147 Y HA -0.091 4.426 4.550 -0.055 0.000 0.282 147 Y C 2.873 178.817 175.900 0.073 0.000 1.165 147 Y CA 0.312 58.440 58.100 0.046 0.000 1.148 147 Y CB -1.335 37.163 38.460 0.064 0.000 0.972 147 Y HN 0.144 nan 8.280 nan 0.000 0.504 148 V N -0.882 119.018 119.914 -0.023 0.000 2.287 148 V HA -0.293 3.797 4.120 -0.050 0.000 0.248 148 V C 2.399 178.475 176.094 -0.030 0.000 1.053 148 V CA 1.750 63.942 62.300 -0.181 0.000 1.027 148 V CB -1.171 30.253 31.823 -0.665 0.000 0.646 148 V HN 0.237 nan 8.190 nan 0.000 0.447 149 V N -0.222 119.667 119.914 -0.041 0.000 2.287 149 V HA -0.292 3.798 4.120 -0.050 0.000 0.248 149 V C 2.351 178.474 176.094 0.049 0.000 1.053 149 V CA 2.146 64.448 62.300 0.004 0.000 1.027 149 V CB -0.645 31.183 31.823 0.008 0.000 0.646 149 V HN 0.437 nan 8.190 nan 0.000 0.447 150 L N -0.233 121.037 121.223 0.078 0.000 2.012 150 L HA -0.220 4.089 4.340 -0.050 0.000 0.210 150 L C 2.669 179.602 176.870 0.104 0.000 1.073 150 L CA 2.204 57.097 54.840 0.090 0.000 0.748 150 L CB -1.094 41.016 42.059 0.085 0.000 0.891 150 L HN 0.385 nan 8.230 nan 0.000 0.431 151 T N -0.757 113.890 114.554 0.155 0.000 2.708 151 T HA -0.164 4.156 4.350 -0.050 0.000 0.266 151 T C 1.977 176.772 174.700 0.158 0.000 1.037 151 T CA 1.364 63.590 62.100 0.209 0.000 1.146 151 T CB -0.301 68.791 68.868 0.374 0.000 0.865 151 T HN 0.063 nan 8.240 nan 0.000 0.435 152 V N 1.543 121.531 119.914 0.124 0.000 2.407 152 V HA -0.140 3.950 4.120 -0.050 0.000 0.248 152 V C 2.803 178.933 176.094 0.060 0.000 1.055 152 V CA 1.662 64.017 62.300 0.092 0.000 1.049 152 V CB -1.025 30.837 31.823 0.064 0.000 0.662 152 V HN 0.548 nan 8.190 nan 0.000 0.455 153 A N -0.646 122.202 122.820 0.048 0.000 2.016 153 A HA 0.168 4.458 4.320 -0.050 0.000 0.217 153 A C 2.241 179.832 177.584 0.011 0.000 1.162 153 A CA 1.526 53.575 52.037 0.020 0.000 0.662 153 A CB -0.339 18.668 19.000 0.012 0.000 0.812 153 A HN 0.539 nan 8.150 nan 0.000 0.450 154 A N -1.034 121.805 122.820 0.031 0.000 2.044 154 A HA 0.283 4.573 4.320 -0.050 0.000 0.213 154 A C 1.842 179.437 177.584 0.018 0.000 1.169 154 A CA 0.828 52.876 52.037 0.018 0.000 0.724 154 A CB -0.383 18.639 19.000 0.036 0.000 0.840 154 A HN 0.410 nan 8.150 nan 0.000 0.463 155 L N 0.779 122.027 121.223 0.041 0.000 2.051 155 L HA -0.115 4.195 4.340 -0.050 0.000 0.214 155 L C -0.754 176.105 176.870 -0.018 0.000 1.076 155 L CA 2.482 57.337 54.840 0.026 0.000 0.758 155 L CB -1.326 40.765 42.059 0.054 0.000 0.890 155 L HN 0.154 nan 8.230 nan 0.000 0.433 156 P HA -0.199 nan 4.420 nan 0.000 0.213 156 P C 2.113 179.390 177.300 -0.037 0.000 1.170 156 P CA 1.792 64.874 63.100 -0.031 0.000 0.902 156 P CB -0.091 31.593 31.700 -0.026 0.000 0.789 157 M N -1.316 118.262 119.600 -0.036 0.000 2.115 157 M HA -0.191 4.258 4.480 -0.050 0.000 0.258 157 M C 2.257 178.535 176.300 -0.036 0.000 1.071 157 M CA 1.994 57.270 55.300 -0.040 0.000 1.100 157 M CB -1.371 31.200 32.600 -0.047 0.000 1.292 157 M HN -0.126 nan 8.290 nan 0.000 0.415 158 L N -0.158 121.048 121.223 -0.028 0.000 2.103 158 L HA -0.317 3.993 4.340 -0.050 0.000 0.215 158 L C 2.496 179.340 176.870 -0.044 0.000 1.080 158 L CA 1.611 56.435 54.840 -0.025 0.000 0.764 158 L CB -0.877 41.177 42.059 -0.007 0.000 0.890 158 L HN 0.376 nan 8.230 nan 0.000 0.435 159 K N -0.283 120.080 120.400 -0.061 0.000 2.002 159 K HA -0.263 4.027 4.320 -0.050 0.000 0.209 159 K C 2.141 178.708 176.600 -0.056 0.000 1.048 159 K CA 1.633 57.873 56.287 -0.077 0.000 0.930 159 K CB -0.166 32.283 32.500 -0.086 0.000 0.714 159 K HN 0.124 nan 8.250 nan 0.000 0.438 160 Q N 0.490 120.262 119.800 -0.046 0.000 2.268 160 Q HA -0.166 4.143 4.340 -0.050 0.000 0.210 160 Q C 1.233 177.213 176.000 -0.033 0.000 0.988 160 Q CA 2.069 57.850 55.803 -0.038 0.000 0.883 160 Q CB 0.064 28.779 28.738 -0.038 0.000 0.911 160 Q HN 0.330 nan 8.270 nan 0.000 0.430 161 S N -1.822 113.860 115.700 -0.031 0.000 2.730 161 S HA 0.197 4.637 4.470 -0.050 0.000 0.244 161 S C -0.130 174.460 174.600 -0.017 0.000 1.022 161 S CA -0.243 57.944 58.200 -0.022 0.000 1.014 161 S CB 0.099 63.288 63.200 -0.019 0.000 0.963 161 S HN 0.419 nan 8.310 nan 0.000 0.540 162 N N 1.906 120.591 118.700 -0.026 0.000 2.707 162 N HA -0.129 4.581 4.740 -0.050 0.000 0.253 162 N C 0.564 176.068 175.510 -0.010 0.000 0.998 162 N CA 0.893 53.929 53.050 -0.023 0.000 0.751 162 N CB -1.372 37.105 38.487 -0.016 0.000 0.920 162 N HN 0.730 nan 8.380 nan 0.000 0.539 163 G N -0.693 108.100 108.800 -0.011 0.000 2.504 163 G HA2 0.574 4.504 3.960 -0.050 0.000 0.257 163 G HA3 0.574 4.504 3.960 -0.050 0.000 0.257 163 G C -0.282 174.628 174.900 0.017 0.000 1.451 163 G CA -0.110 44.992 45.100 0.005 0.000 1.059 163 G HN 0.208 nan 8.290 nan 0.000 0.550 164 S N -1.339 114.376 115.700 0.025 0.000 2.546 164 S HA 0.557 4.997 4.470 -0.050 0.000 0.274 164 S C -0.916 173.705 174.600 0.035 0.000 1.121 164 S CA -0.293 57.927 58.200 0.034 0.000 0.887 164 S CB 1.715 64.928 63.200 0.022 0.000 1.094 164 S HN 0.442 nan 8.310 nan 0.000 0.474 165 I N 1.957 122.554 120.570 0.046 0.000 2.441 165 I HA 0.547 4.687 4.170 -0.050 0.000 0.295 165 I C -1.026 175.064 176.117 -0.046 0.000 0.994 165 I CA -0.783 60.526 61.300 0.015 0.000 1.144 165 I CB 1.836 39.883 38.000 0.077 0.000 1.314 165 I HN 0.250 nan 8.210 nan 0.000 0.445 166 V N 6.893 126.751 119.914 -0.094 0.000 2.443 166 V HA 0.407 4.497 4.120 -0.050 0.000 0.293 166 V C -0.357 175.628 176.094 -0.181 0.000 1.021 166 V CA -0.657 61.572 62.300 -0.118 0.000 0.848 166 V CB 1.919 33.690 31.823 -0.087 0.000 0.998 166 V HN 0.382 nan 8.190 nan 0.000 0.424 167 V N 5.555 125.348 119.914 -0.202 0.000 2.417 167 V HA 0.478 4.568 4.120 -0.050 0.000 0.291 167 V C -0.122 175.921 176.094 -0.084 0.000 1.024 167 V CA -0.725 61.459 62.300 -0.193 0.000 0.861 167 V CB 1.968 33.579 31.823 -0.353 0.000 0.985 167 V HN 0.589 nan 8.190 nan 0.000 0.436 168 V N 3.998 123.908 119.914 -0.006 0.000 2.383 168 V HA 0.564 4.654 4.120 -0.050 0.000 0.275 168 V C 0.390 176.499 176.094 0.024 0.000 1.036 168 V CA 0.322 62.623 62.300 0.002 0.000 0.889 168 V CB 1.130 32.961 31.823 0.014 0.000 0.985 168 V HN 0.972 nan 8.190 nan 0.000 0.459 169 S N 3.371 119.070 115.700 -0.002 0.000 3.379 169 S HA 0.864 5.304 4.470 -0.050 0.000 0.273 169 S C -0.237 174.385 174.600 0.037 0.000 1.027 169 S CA -0.164 58.028 58.200 -0.013 0.000 1.098 169 S CB 1.970 65.141 63.200 -0.049 0.000 1.317 169 S HN 0.797 nan 8.310 nan 0.000 0.715 170 S N -0.451 115.274 115.700 0.042 0.000 2.656 170 S HA 0.456 4.896 4.470 -0.050 0.000 0.273 170 S C 0.691 175.365 174.600 0.124 0.000 1.168 170 S CA -0.785 57.484 58.200 0.115 0.000 0.817 170 S CB 0.626 63.954 63.200 0.213 0.000 1.146 170 S HN 0.565 nan 8.310 nan 0.000 0.475 171 L N 0.950 122.279 121.223 0.177 0.000 2.046 171 L HA -0.099 4.211 4.340 -0.050 0.000 0.208 171 L C 2.544 179.636 176.870 0.369 0.000 1.077 171 L CA 1.756 56.751 54.840 0.258 0.000 0.747 171 L CB -0.631 41.630 42.059 0.337 0.000 0.896 171 L HN 0.935 nan 8.230 nan 0.000 0.432 172 A N -0.140 122.917 122.820 0.395 0.000 2.259 172 A HA -0.032 4.258 4.320 -0.050 0.000 0.212 172 A C 1.960 179.804 177.584 0.434 0.000 1.178 172 A CA 1.274 53.622 52.037 0.517 0.000 0.734 172 A CB -0.797 18.455 19.000 0.421 0.000 0.774 172 A HN 0.478 nan 8.150 nan 0.000 0.481 173 G N -1.860 107.048 108.800 0.181 0.000 3.126 173 G HA2 0.217 4.147 3.960 -0.050 0.000 0.224 173 G HA3 0.217 4.147 3.960 -0.050 0.000 0.224 173 G C 1.137 175.614 174.900 -0.705 0.000 1.142 173 G CA 0.036 45.067 45.100 -0.115 0.000 0.759 173 G HN 0.293 nan 8.290 nan 0.000 0.550 174 K N -0.269 119.956 120.400 -0.292 0.000 2.511 174 K HA 0.257 4.547 4.320 -0.050 0.000 0.209 174 K C 0.262 176.891 176.600 0.048 0.000 1.301 174 K CA 0.330 56.434 56.287 -0.305 0.000 0.967 174 K CB 1.516 33.973 32.500 -0.072 0.000 1.109 174 K HN 0.349 nan 8.250 nan 0.000 0.561 175 V N -2.682 117.400 119.914 0.280 0.000 3.206 175 V HA 0.848 4.938 4.120 -0.050 0.000 0.305 175 V C -1.507 174.722 176.094 0.226 0.000 1.257 175 V CA -1.325 61.114 62.300 0.232 0.000 1.057 175 V CB 1.843 33.673 31.823 0.012 0.000 1.075 175 V HN -0.022 nan 8.190 nan 0.000 0.443 176 A N 1.691 124.514 122.820 0.004 0.000 2.276 176 A HA 0.883 5.173 4.320 -0.050 0.000 0.316 176 A C -1.222 176.267 177.584 -0.159 0.000 1.229 176 A CA -0.394 51.633 52.037 -0.018 0.000 0.851 176 A CB 0.263 19.220 19.000 -0.071 0.000 1.165 176 A HN 0.970 nan 8.150 nan 0.000 0.513 177 Y N 2.405 122.741 120.300 0.060 0.000 2.468 177 Y HA 0.558 5.077 4.550 -0.052 0.000 0.342 177 Y C -1.776 174.139 175.900 0.026 0.000 1.021 177 Y CA -2.214 55.914 58.100 0.046 0.000 1.079 177 Y CB 1.282 39.780 38.460 0.064 0.000 1.226 177 Y HN 0.555 nan 8.280 nan 0.000 0.460 178 P HA 0.170 nan 4.420 nan 0.000 0.277 178 P C -0.146 177.217 177.300 0.106 0.000 1.240 178 P CA -0.155 63.004 63.100 0.099 0.000 0.798 178 P CB 1.085 32.825 31.700 0.067 0.000 0.979 179 M N -1.437 118.208 119.600 0.076 0.000 3.019 179 M HA -0.143 4.307 4.480 -0.050 0.000 0.214 179 M C 0.371 176.716 176.300 0.075 0.000 0.577 179 M CA 1.141 56.479 55.300 0.064 0.000 0.816 179 M CB -3.017 29.609 32.600 0.042 0.000 2.911 179 M HN 0.377 nan 8.290 nan 0.000 0.302 180 V N -2.830 117.147 119.914 0.105 0.000 2.967 180 V HA 0.818 4.908 4.120 -0.050 0.000 0.364 180 V C 1.550 177.747 176.094 0.171 0.000 1.373 180 V CA 0.429 62.816 62.300 0.144 0.000 1.193 180 V CB -0.162 31.745 31.823 0.139 0.000 1.236 180 V HN 0.361 nan 8.190 nan 0.000 0.582 181 A N 1.969 124.844 122.820 0.090 0.000 1.837 181 A HA -0.005 4.284 4.320 -0.050 0.000 0.216 181 A C 2.547 180.109 177.584 -0.037 0.000 1.210 181 A CA 3.071 55.092 52.037 -0.026 0.000 0.632 181 A CB -1.219 17.689 19.000 -0.153 0.000 0.843 181 A HN 1.417 nan 8.150 nan 0.000 0.448 182 A N -1.522 121.288 122.820 -0.016 0.000 1.909 182 A HA -0.288 4.001 4.320 -0.050 0.000 0.221 182 A C 2.190 179.759 177.584 -0.025 0.000 1.223 182 A CA 2.394 54.395 52.037 -0.061 0.000 0.658 182 A CB -1.219 17.714 19.000 -0.111 0.000 0.831 182 A HN 0.965 nan 8.150 nan 0.000 0.462 183 Y N 0.810 121.085 120.300 -0.043 0.000 2.097 183 Y HA -0.222 4.300 4.550 -0.047 0.000 0.282 183 Y C 2.894 178.800 175.900 0.010 0.000 1.152 183 Y CA 2.007 60.100 58.100 -0.011 0.000 1.136 183 Y CB -0.638 37.844 38.460 0.036 0.000 0.975 183 Y HN 0.294 nan 8.280 nan 0.000 0.498 184 S N 0.130 115.883 115.700 0.088 0.000 2.353 184 S HA -0.241 4.199 4.470 -0.050 0.000 0.222 184 S C 2.272 176.864 174.600 -0.013 0.000 1.035 184 S CA 1.217 59.458 58.200 0.068 0.000 1.025 184 S CB -0.970 62.291 63.200 0.102 0.000 0.902 184 S HN 0.680 nan 8.310 nan 0.000 0.440 185 A N 1.554 124.298 122.820 -0.125 0.000 1.903 185 A HA -0.201 4.089 4.320 -0.050 0.000 0.219 185 A C 2.385 179.881 177.584 -0.145 0.000 1.191 185 A CA 2.557 54.491 52.037 -0.172 0.000 0.638 185 A CB -1.214 17.667 19.000 -0.197 0.000 0.823 185 A HN 0.687 nan 8.150 nan 0.000 0.451 186 S N -0.972 114.622 115.700 -0.177 0.000 2.402 186 S HA -0.123 4.317 4.470 -0.050 0.000 0.229 186 S C 1.892 176.370 174.600 -0.203 0.000 1.021 186 S CA 1.342 59.414 58.200 -0.213 0.000 0.974 186 S CB -0.187 62.900 63.200 -0.188 0.000 0.800 186 S HN 0.451 nan 8.310 nan 0.000 0.484 187 K N 0.744 121.019 120.400 -0.207 0.000 2.062 187 K HA 0.174 4.464 4.320 -0.050 0.000 0.205 187 K C 1.727 178.298 176.600 -0.049 0.000 1.051 187 K CA 0.861 57.040 56.287 -0.181 0.000 0.941 187 K CB -0.882 31.450 32.500 -0.280 0.000 0.719 187 K HN 0.493 nan 8.250 nan 0.000 0.440 188 F N 1.725 121.586 119.950 -0.149 0.000 2.091 188 F HA -0.303 4.195 4.527 -0.048 0.000 0.299 188 F C 2.493 178.216 175.800 -0.128 0.000 1.103 188 F CA 1.497 59.435 58.000 -0.103 0.000 1.228 188 F CB -0.485 38.453 39.000 -0.103 0.000 0.984 188 F HN 0.057 nan 8.300 nan 0.000 0.477 189 A N 0.195 122.977 122.820 -0.063 0.000 1.927 189 A HA -0.231 4.059 4.320 -0.050 0.000 0.220 189 A C 2.181 179.705 177.584 -0.099 0.000 1.185 189 A CA 1.855 53.692 52.037 -0.333 0.000 0.639 189 A CB -1.207 17.230 19.000 -0.939 0.000 0.820 189 A HN 0.439 nan 8.150 nan 0.000 0.451 190 L N -0.777 120.497 121.223 0.086 0.000 2.083 190 L HA -0.196 4.114 4.340 -0.050 0.000 0.209 190 L C 2.445 179.547 176.870 0.388 0.000 1.083 190 L CA 1.564 56.657 54.840 0.422 0.000 0.752 190 L CB -0.490 41.706 42.059 0.228 0.000 0.899 190 L HN 0.428 nan 8.230 nan 0.000 0.433 191 D N 0.028 120.512 120.400 0.140 0.000 2.077 191 D HA -0.139 4.471 4.640 -0.050 0.000 0.196 191 D C 2.106 178.470 176.300 0.107 0.000 0.986 191 D CA 1.576 55.621 54.000 0.075 0.000 0.829 191 D CB -0.293 40.455 40.800 -0.087 0.000 0.983 191 D HN 0.178 nan 8.370 nan 0.000 0.453 192 G N -0.269 108.579 108.800 0.080 0.000 2.529 192 G HA2 -0.321 3.609 3.960 -0.050 0.000 0.219 192 G HA3 -0.321 3.609 3.960 -0.050 0.000 0.219 192 G C 1.718 176.671 174.900 0.088 0.000 1.177 192 G CA 0.955 46.095 45.100 0.068 0.000 0.773 192 G HN 0.393 nan 8.290 nan 0.000 0.573 193 F N 0.042 120.013 119.950 0.035 0.000 2.206 193 F HA 0.173 4.697 4.527 -0.006 0.000 0.298 193 F C 2.216 177.905 175.800 -0.185 0.000 1.090 193 F CA 1.144 59.120 58.000 -0.041 0.000 1.323 193 F CB 0.029 39.079 39.000 0.083 0.000 1.028 193 F HN 0.114 nan 8.300 nan 0.000 0.492 194 F N -0.461 119.558 119.950 0.115 0.000 2.270 194 F HA -0.054 4.438 4.527 -0.058 0.000 0.295 194 F C 2.575 178.286 175.800 -0.148 0.000 1.087 194 F CA 1.163 59.145 58.000 -0.030 0.000 1.365 194 F CB -0.786 38.287 39.000 0.121 0.000 1.056 194 F HN -0.207 nan 8.300 nan 0.000 0.506 195 S N -0.768 114.968 115.700 0.060 0.000 2.399 195 S HA -0.207 4.233 4.470 -0.050 0.000 0.231 195 S C 2.247 176.785 174.600 -0.104 0.000 1.022 195 S CA 1.414 59.606 58.200 -0.014 0.000 0.983 195 S CB -0.474 62.729 63.200 0.004 0.000 0.803 195 S HN 0.375 nan 8.310 nan 0.000 0.480 196 S N 1.152 116.750 115.700 -0.170 0.000 2.371 196 S HA 0.012 4.452 4.470 -0.050 0.000 0.224 196 S C 1.825 176.221 174.600 -0.339 0.000 1.029 196 S CA 0.490 58.558 58.200 -0.221 0.000 0.978 196 S CB -0.302 62.764 63.200 -0.223 0.000 0.833 196 S HN 0.317 nan 8.310 nan 0.000 0.466 197 I N 2.143 122.387 120.570 -0.544 0.000 2.335 197 I HA -0.123 4.016 4.170 -0.050 0.000 0.251 197 I C 2.639 178.360 176.117 -0.661 0.000 1.129 197 I CA 1.275 62.156 61.300 -0.698 0.000 1.402 197 I CB -1.225 36.226 38.000 -0.916 0.000 1.069 197 I HN 0.432 nan 8.210 nan 0.000 0.424 198 R N 1.096 121.362 120.500 -0.391 0.000 2.070 198 R HA -0.179 4.130 4.340 -0.050 0.000 0.233 198 R C 2.297 178.509 176.300 -0.146 0.000 1.137 198 R CA 1.316 57.278 56.100 -0.231 0.000 0.945 198 R CB 0.035 30.283 30.300 -0.087 0.000 0.845 198 R HN 0.182 nan 8.270 nan 0.000 0.430 199 K N 0.840 121.160 120.400 -0.134 0.000 2.089 199 K HA -0.207 4.082 4.320 -0.050 0.000 0.210 199 K C 1.877 178.434 176.600 -0.071 0.000 1.048 199 K CA 1.866 58.099 56.287 -0.090 0.000 0.926 199 K CB -0.293 32.156 32.500 -0.085 0.000 0.714 199 K HN 0.502 nan 8.250 nan 0.000 0.448 200 E N -0.362 119.763 120.200 -0.124 0.000 2.150 200 E HA -0.143 4.177 4.350 -0.050 0.000 0.193 200 E C 1.988 178.652 176.600 0.107 0.000 0.985 200 E CA 0.707 57.078 56.400 -0.049 0.000 0.814 200 E CB -0.178 29.459 29.700 -0.105 0.000 0.752 200 E HN 0.297 nan 8.360 nan 0.000 0.466 201 Y N 0.883 121.156 120.300 -0.046 0.000 2.293 201 Y HA -0.125 4.393 4.550 -0.054 0.000 0.291 201 Y C 2.742 178.625 175.900 -0.028 0.000 1.137 201 Y CA 0.709 58.791 58.100 -0.029 0.000 1.202 201 Y CB -0.839 37.611 38.460 -0.018 0.000 0.990 201 Y HN 0.020 nan 8.280 nan 0.000 0.537 202 S N -0.079 115.699 115.700 0.129 0.000 2.371 202 S HA -0.103 4.337 4.470 -0.050 0.000 0.224 202 S C 2.141 176.756 174.600 0.026 0.000 1.029 202 S CA 1.289 59.520 58.200 0.051 0.000 0.978 202 S CB -0.763 62.441 63.200 0.006 0.000 0.833 202 S HN 0.266 nan 8.310 nan 0.000 0.466 203 V N 0.161 120.088 119.914 0.022 0.000 3.217 203 V HA 0.222 4.311 4.120 -0.050 0.000 0.264 203 V C 1.493 177.600 176.094 0.021 0.000 1.135 203 V CA 1.734 64.041 62.300 0.011 0.000 1.142 203 V CB -0.367 31.457 31.823 0.002 0.000 0.754 203 V HN 0.450 nan 8.190 nan 0.000 0.484 204 S N 0.358 116.084 115.700 0.042 0.000 2.524 204 S HA 0.308 4.748 4.470 -0.050 0.000 0.215 204 S C 0.592 175.199 174.600 0.012 0.000 0.986 204 S CA -0.171 58.047 58.200 0.032 0.000 0.911 204 S CB -0.099 63.134 63.200 0.054 0.000 0.805 204 S HN 0.762 nan 8.310 nan 0.000 0.501 205 R N 0.685 121.194 120.500 0.016 0.000 3.264 205 R HA -0.119 4.191 4.340 -0.050 0.000 0.251 205 R C -1.065 175.218 176.300 -0.029 0.000 0.971 205 R CA 0.067 56.167 56.100 -0.000 0.000 0.658 205 R CB -2.705 27.591 30.300 -0.006 0.000 1.095 205 R HN 0.201 nan 8.270 nan 0.000 0.443 206 V N 1.681 121.565 119.914 -0.049 0.000 2.432 206 V HA 0.096 4.185 4.120 -0.050 0.000 0.275 206 V C 0.899 176.912 176.094 -0.134 0.000 1.043 206 V CA -0.522 61.682 62.300 -0.160 0.000 0.925 206 V CB 1.609 33.190 31.823 -0.404 0.000 0.985 206 V HN 0.252 nan 8.190 nan 0.000 0.466 207 N N 4.901 123.534 118.700 -0.111 0.000 3.188 207 N HA 0.262 4.972 4.740 -0.050 0.000 0.279 207 N C -1.084 174.385 175.510 -0.067 0.000 1.213 207 N CA 0.114 53.128 53.050 -0.061 0.000 1.138 207 N CB 0.341 38.804 38.487 -0.039 0.000 1.417 207 N HN 0.419 nan 8.380 nan 0.000 0.526 208 V N 1.513 121.386 119.914 -0.068 0.000 2.567 208 V HA 0.306 4.396 4.120 -0.050 0.000 0.298 208 V C -0.084 176.065 176.094 0.092 0.000 1.047 208 V CA -0.988 61.296 62.300 -0.026 0.000 0.880 208 V CB 1.455 33.210 31.823 -0.114 0.000 1.009 208 V HN 0.534 nan 8.190 nan 0.000 0.429 209 S N 5.694 121.441 115.700 0.079 0.000 2.617 209 S HA 0.772 5.212 4.470 -0.050 0.000 0.269 209 S C -0.498 174.172 174.600 0.117 0.000 1.292 209 S CA -0.488 57.769 58.200 0.094 0.000 1.010 209 S CB 1.313 64.543 63.200 0.049 0.000 0.944 209 S HN 0.527 nan 8.310 nan 0.000 0.536 210 I N 1.503 122.134 120.570 0.102 0.000 2.447 210 I HA 0.288 4.427 4.170 -0.050 0.000 0.287 210 I C -0.626 175.499 176.117 0.014 0.000 1.023 210 I CA -0.353 60.994 61.300 0.079 0.000 1.083 210 I CB 2.306 40.380 38.000 0.123 0.000 1.245 210 I HN 0.646 nan 8.210 nan 0.000 0.434 211 T N 6.986 121.522 114.554 -0.030 0.000 2.772 211 T HA 0.446 4.766 4.350 -0.050 0.000 0.288 211 T C -0.553 174.087 174.700 -0.099 0.000 0.994 211 T CA -0.361 61.700 62.100 -0.066 0.000 0.951 211 T CB 1.233 70.057 68.868 -0.074 0.000 0.933 211 T HN 0.206 nan 8.240 nan 0.000 0.447 212 L N 4.087 125.247 121.223 -0.105 0.000 2.275 212 L HA 0.555 4.864 4.340 -0.050 0.000 0.288 212 L C -0.753 176.022 176.870 -0.158 0.000 1.046 212 L CA -0.387 54.384 54.840 -0.116 0.000 0.805 212 L CB 0.362 42.374 42.059 -0.079 0.000 1.193 212 L HN 0.732 nan 8.230 nan 0.000 0.426 213 C N 4.925 124.148 119.300 -0.128 0.000 2.264 213 C HA 0.556 4.985 4.460 -0.050 0.000 0.324 213 C C -0.002 174.941 174.990 -0.079 0.000 1.267 213 C CA -1.098 57.844 59.018 -0.127 0.000 1.618 213 C CB 0.541 28.226 27.740 -0.092 0.000 2.278 213 C HN 0.539 nan 8.230 nan 0.000 0.499 214 V N 6.030 125.893 119.914 -0.085 0.000 2.318 214 V HA 0.382 4.472 4.120 -0.050 0.000 0.271 214 V C 0.044 176.200 176.094 0.104 0.000 1.030 214 V CA -0.024 62.290 62.300 0.024 0.000 0.844 214 V CB 0.436 32.309 31.823 0.083 0.000 1.015 214 V HN 0.699 nan 8.190 nan 0.000 0.460 215 L N 3.960 125.250 121.223 0.111 0.000 2.331 215 L HA 0.831 5.141 4.340 -0.050 0.000 0.275 215 L C 0.943 177.896 176.870 0.139 0.000 1.022 215 L CA -0.410 54.521 54.840 0.151 0.000 0.812 215 L CB 1.697 43.835 42.059 0.132 0.000 1.257 215 L HN 0.666 nan 8.230 nan 0.000 0.435 216 G N 0.741 109.624 108.800 0.138 0.000 2.606 216 G HA2 0.433 4.362 3.960 -0.050 0.000 0.262 216 G HA3 0.433 4.362 3.960 -0.050 0.000 0.262 216 G C -0.843 174.098 174.900 0.070 0.000 1.394 216 G CA -0.757 44.398 45.100 0.092 0.000 1.044 216 G HN 0.363 nan 8.290 nan 0.000 0.553 217 L N 0.701 121.944 121.223 0.033 0.000 2.584 217 L HA 0.238 4.548 4.340 -0.050 0.000 0.272 217 L C -0.296 176.605 176.870 0.052 0.000 1.195 217 L CA -0.117 54.733 54.840 0.016 0.000 0.920 217 L CB -0.280 41.776 42.059 -0.005 0.000 1.173 217 L HN 0.125 nan 8.230 nan 0.000 0.489 218 I N 4.135 124.737 120.570 0.053 0.000 2.603 218 I HA 0.242 4.381 4.170 -0.050 0.000 0.300 218 I C 0.059 176.203 176.117 0.045 0.000 1.017 218 I CA -0.740 60.606 61.300 0.076 0.000 1.098 218 I CB 1.575 39.626 38.000 0.086 0.000 1.279 218 I HN 0.593 nan 8.210 nan 0.000 0.437 219 D N 1.923 122.354 120.400 0.051 0.000 3.008 219 D HA 0.022 4.632 4.640 -0.050 0.000 0.242 219 D C 0.526 176.839 176.300 0.022 0.000 1.222 219 D CA -0.365 53.655 54.000 0.032 0.000 0.883 219 D CB -0.602 40.220 40.800 0.037 0.000 1.110 219 D HN 0.556 nan 8.370 nan 0.000 0.455 220 T N -3.823 110.741 114.554 0.015 0.000 2.868 220 T HA 0.114 4.434 4.350 -0.050 0.000 0.292 220 T C 1.159 175.859 174.700 -0.001 0.000 1.028 220 T CA -0.723 61.381 62.100 0.006 0.000 1.059 220 T CB 2.071 70.941 68.868 0.004 0.000 0.991 220 T HN 0.203 nan 8.240 nan 0.000 0.531 221 E N 1.027 121.224 120.200 -0.004 0.000 2.048 221 E HA -0.233 4.086 4.350 -0.050 0.000 0.202 221 E C 1.989 178.583 176.600 -0.009 0.000 1.021 221 E CA 2.208 58.604 56.400 -0.006 0.000 0.825 221 E CB -0.541 29.154 29.700 -0.008 0.000 0.756 221 E HN 0.842 nan 8.360 nan 0.000 0.454 222 T N 0.651 115.199 114.554 -0.010 0.000 2.652 222 T HA -0.194 4.125 4.350 -0.050 0.000 0.267 222 T C 1.877 176.562 174.700 -0.026 0.000 1.039 222 T CA 1.571 63.662 62.100 -0.015 0.000 1.153 222 T CB -0.454 68.408 68.868 -0.011 0.000 0.863 222 T HN 0.372 nan 8.240 nan 0.000 0.428 223 A N 2.031 124.836 122.820 -0.026 0.000 1.877 223 A HA -0.093 4.197 4.320 -0.050 0.000 0.216 223 A C 2.365 179.931 177.584 -0.031 0.000 1.186 223 A CA 1.625 53.639 52.037 -0.039 0.000 0.620 223 A CB -0.624 18.358 19.000 -0.030 0.000 0.822 223 A HN 0.319 nan 8.150 nan 0.000 0.443 224 M N -0.548 119.041 119.600 -0.017 0.000 2.117 224 M HA -0.117 4.333 4.480 -0.050 0.000 0.262 224 M C 2.058 178.349 176.300 -0.015 0.000 1.065 224 M CA 1.833 57.126 55.300 -0.012 0.000 1.114 224 M CB -1.250 31.347 32.600 -0.004 0.000 1.361 224 M HN 0.506 nan 8.290 nan 0.000 0.408 225 K N 0.333 120.723 120.400 -0.016 0.000 2.020 225 K HA -0.156 4.134 4.320 -0.050 0.000 0.212 225 K C 2.008 178.595 176.600 -0.021 0.000 1.050 225 K CA 1.946 58.223 56.287 -0.016 0.000 0.929 225 K CB -0.109 32.381 32.500 -0.016 0.000 0.714 225 K HN 0.281 nan 8.250 nan 0.000 0.443 226 A N 0.105 122.907 122.820 -0.030 0.000 1.930 226 A HA -0.080 4.210 4.320 -0.050 0.000 0.217 226 A C 1.821 179.384 177.584 -0.035 0.000 1.175 226 A CA 1.433 53.448 52.037 -0.037 0.000 0.627 226 A CB -0.130 18.837 19.000 -0.055 0.000 0.815 226 A HN 0.248 nan 8.150 nan 0.000 0.443 227 V N 1.150 121.043 119.914 -0.035 0.000 3.170 227 V HA 0.050 4.140 4.120 -0.050 0.000 0.354 227 V C 1.992 178.074 176.094 -0.019 0.000 1.350 227 V CA 0.999 63.281 62.300 -0.030 0.000 1.244 227 V CB -1.134 30.667 31.823 -0.036 0.000 1.222 227 V HN 0.793 nan 8.190 nan 0.000 0.478 228 S N 0.940 116.631 115.700 -0.016 0.000 2.393 228 S HA -0.131 4.308 4.470 -0.050 0.000 0.235 228 S C 1.402 175.997 174.600 -0.008 0.000 1.061 228 S CA 1.762 59.956 58.200 -0.010 0.000 1.129 228 S CB -0.663 62.531 63.200 -0.010 0.000 1.011 228 S HN 1.155 nan 8.310 nan 0.000 0.436 229 G N 0.007 108.802 108.800 -0.007 0.000 4.566 229 G HA2 0.642 4.571 3.960 -0.050 0.000 0.307 229 G HA3 0.642 4.571 3.960 -0.050 0.000 0.307 229 G C 0.099 174.997 174.900 -0.003 0.000 1.383 229 G CA -0.289 44.808 45.100 -0.004 0.000 0.910 229 G HN 0.457 nan 8.290 nan 0.000 0.538 230 I N -0.974 119.594 120.570 -0.004 0.000 4.665 230 I HA 0.212 4.352 4.170 -0.050 0.000 0.360 230 I C -0.100 176.017 176.117 0.001 0.000 1.259 230 I CA 0.083 61.383 61.300 -0.001 0.000 1.301 230 I CB 0.056 38.054 38.000 -0.002 0.000 1.746 230 I HN 0.048 nan 8.210 nan 0.000 0.598 235 A N 1.834 124.667 122.820 0.021 0.000 2.316 235 A HA 0.867 5.157 4.320 -0.050 0.000 0.284 235 A C -0.122 177.494 177.584 0.053 0.000 1.115 235 A CA 0.323 52.381 52.037 0.034 0.000 0.812 235 A CB 0.894 19.913 19.000 0.032 0.000 1.064 235 A HN 0.752 nan 8.150 nan 0.000 0.489 236 A N 2.762 125.632 122.820 0.085 0.000 2.304 236 A HA 0.673 4.963 4.320 -0.050 0.000 0.271 236 A C -2.396 175.292 177.584 0.172 0.000 1.091 236 A CA -1.626 50.494 52.037 0.138 0.000 0.812 236 A CB -0.276 18.856 19.000 0.221 0.000 1.056 236 A HN 0.638 nan 8.150 nan 0.000 0.489 237 P HA 0.088 nan 4.420 nan 0.000 0.271 237 P C -0.056 177.322 177.300 0.129 0.000 1.226 237 P CA -0.034 63.150 63.100 0.140 0.000 0.765 237 P CB 0.658 32.438 31.700 0.133 0.000 0.835 238 K N 3.451 123.898 120.400 0.080 0.000 2.283 238 K HA -0.132 4.158 4.320 -0.050 0.000 0.202 238 K C 1.198 177.816 176.600 0.030 0.000 1.048 238 K CA 1.092 57.403 56.287 0.040 0.000 0.948 238 K CB -0.162 32.356 32.500 0.029 0.000 0.742 238 K HN 0.358 nan 8.250 nan 0.000 0.458 239 E N 1.587 121.834 120.200 0.077 0.000 2.170 239 E HA -0.156 4.163 4.350 -0.050 0.000 0.191 239 E C 1.761 178.468 176.600 0.179 0.000 0.981 239 E CA 0.767 57.271 56.400 0.173 0.000 0.830 239 E CB -0.117 29.681 29.700 0.164 0.000 0.775 239 E HN 0.558 nan 8.360 nan 0.000 0.470 240 E N 0.838 121.071 120.200 0.055 0.000 2.046 240 E HA -0.142 4.177 4.350 -0.050 0.000 0.190 240 E C 2.246 178.632 176.600 -0.356 0.000 0.982 240 E CA 1.051 57.423 56.400 -0.047 0.000 0.800 240 E CB -0.080 29.678 29.700 0.097 0.000 0.756 240 E HN 0.274 nan 8.360 nan 0.000 0.449 241 C N 0.754 119.712 119.300 -0.570 0.000 2.367 241 C HA -0.237 4.192 4.460 -0.050 0.000 0.276 241 C C 2.913 177.615 174.990 -0.481 0.000 1.195 241 C CA 1.807 60.263 59.018 -0.938 0.000 1.756 241 C CB -1.236 26.198 27.740 -0.509 0.000 2.046 241 C HN 0.591 nan 8.230 nan 0.000 0.453 242 A N -0.234 122.438 122.820 -0.247 0.000 1.958 242 A HA -0.200 4.090 4.320 -0.050 0.000 0.221 242 A C 2.126 179.540 177.584 -0.284 0.000 1.178 242 A CA 2.217 54.162 52.037 -0.153 0.000 0.642 242 A CB -0.843 18.192 19.000 0.058 0.000 0.816 242 A HN 0.776 nan 8.150 nan 0.000 0.453 243 L N -0.854 120.081 121.223 -0.479 0.000 2.072 243 L HA -0.064 4.246 4.340 -0.050 0.000 0.205 243 L C 2.242 178.863 176.870 -0.415 0.000 1.079 243 L CA 1.912 56.401 54.840 -0.584 0.000 0.752 243 L CB -0.431 41.222 42.059 -0.676 0.000 0.906 243 L HN 0.286 nan 8.230 nan 0.000 0.436 244 E N 0.343 120.315 120.200 -0.380 0.000 2.049 244 E HA -0.269 4.051 4.350 -0.050 0.000 0.198 244 E C 2.301 178.735 176.600 -0.278 0.000 1.007 244 E CA 2.071 58.285 56.400 -0.309 0.000 0.809 244 E CB -0.545 28.982 29.700 -0.288 0.000 0.749 244 E HN 0.585 nan 8.360 nan 0.000 0.450 245 I N 0.912 121.328 120.570 -0.257 0.000 2.113 245 I HA -0.339 3.801 4.170 -0.050 0.000 0.242 245 I C 2.493 178.501 176.117 -0.182 0.000 1.064 245 I CA 1.324 62.511 61.300 -0.188 0.000 1.320 245 I CB -0.362 37.545 38.000 -0.155 0.000 1.028 245 I HN 0.079 nan 8.210 nan 0.000 0.406 246 I N 0.215 120.667 120.570 -0.197 0.000 2.226 246 I HA -0.310 3.830 4.170 -0.050 0.000 0.245 246 I C 2.546 178.514 176.117 -0.248 0.000 1.100 246 I CA 1.454 62.658 61.300 -0.161 0.000 1.374 246 I CB -0.490 37.445 38.000 -0.109 0.000 1.057 246 I HN 0.183 nan 8.210 nan 0.000 0.413 247 K N 0.907 121.026 120.400 -0.469 0.000 2.032 247 K HA -0.142 4.147 4.320 -0.050 0.000 0.209 247 K C 2.239 178.638 176.600 -0.335 0.000 1.048 247 K CA 1.607 57.458 56.287 -0.726 0.000 0.927 247 K CB -0.608 31.334 32.500 -0.930 0.000 0.712 247 K HN 0.458 nan 8.250 nan 0.000 0.441 248 G N 0.727 109.386 108.800 -0.235 0.000 2.469 248 G HA2 -0.266 3.664 3.960 -0.050 0.000 0.219 248 G HA3 -0.266 3.664 3.960 -0.050 0.000 0.219 248 G C 1.541 176.384 174.900 -0.096 0.000 1.150 248 G CA 1.220 46.236 45.100 -0.139 0.000 0.763 248 G HN 0.448 nan 8.290 nan 0.000 0.561 249 G N 0.860 109.602 108.800 -0.096 0.000 2.418 249 G HA2 0.082 4.012 3.960 -0.050 0.000 0.217 249 G HA3 0.082 4.012 3.960 -0.050 0.000 0.217 249 G C 1.990 176.884 174.900 -0.011 0.000 1.158 249 G CA 1.475 46.545 45.100 -0.050 0.000 0.771 249 G HN 0.669 nan 8.290 nan 0.000 0.545 250 A N 0.199 123.022 122.820 0.005 0.000 2.016 250 A HA 0.313 4.603 4.320 -0.050 0.000 0.217 250 A C 2.191 179.822 177.584 0.079 0.000 1.162 250 A CA 0.496 52.578 52.037 0.075 0.000 0.662 250 A CB -0.187 18.924 19.000 0.184 0.000 0.812 250 A HN 0.323 nan 8.150 nan 0.000 0.450 251 L N -1.276 119.977 121.223 0.049 0.000 2.599 251 L HA 0.061 4.370 4.340 -0.050 0.000 0.230 251 L C 0.448 177.333 176.870 0.025 0.000 1.141 251 L CA 0.112 54.981 54.840 0.048 0.000 0.877 251 L CB -0.298 41.780 42.059 0.031 0.000 1.009 251 L HN 0.416 nan 8.230 nan 0.000 0.447 252 R N -0.010 120.499 120.500 0.015 0.000 3.525 252 R HA -0.195 4.115 4.340 -0.050 0.000 0.276 252 R C -0.010 176.292 176.300 0.002 0.000 1.116 252 R CA 0.326 56.433 56.100 0.012 0.000 0.745 252 R CB -2.044 28.269 30.300 0.023 0.000 1.185 252 R HN 0.499 nan 8.270 nan 0.000 0.454 253 Q N 0.561 120.352 119.800 -0.015 0.000 2.352 253 Q HA 0.021 4.331 4.340 -0.050 0.000 0.260 253 Q C 1.039 177.019 176.000 -0.034 0.000 0.976 253 Q CA 0.012 55.802 55.803 -0.022 0.000 0.881 253 Q CB 0.702 29.416 28.738 -0.040 0.000 1.235 253 Q HN 0.252 nan 8.270 nan 0.000 0.419 254 E N 1.597 121.782 120.200 -0.025 0.000 2.051 254 E HA -0.138 4.182 4.350 -0.050 0.000 0.192 254 E C -0.256 176.295 176.600 -0.083 0.000 0.991 254 E CA 1.070 57.451 56.400 -0.032 0.000 0.799 254 E CB 0.299 29.993 29.700 -0.010 0.000 0.748 254 E HN 0.520 nan 8.360 nan 0.000 0.449 255 E N 0.147 120.266 120.200 -0.134 0.000 2.317 255 E HA 0.417 4.737 4.350 -0.050 0.000 0.270 255 E C -1.401 174.929 176.600 -0.449 0.000 0.885 255 E CA -0.489 55.719 56.400 -0.319 0.000 0.760 255 E CB 3.101 32.557 29.700 -0.407 0.000 1.227 255 E HN -0.168 nan 8.360 nan 0.000 0.434 256 V N 2.595 122.202 119.914 -0.511 0.000 2.628 256 V HA 0.431 4.521 4.120 -0.050 0.000 0.306 256 V C -1.430 174.359 176.094 -0.508 0.000 1.045 256 V CA -0.689 61.380 62.300 -0.384 0.000 0.905 256 V CB 1.168 32.885 31.823 -0.178 0.000 0.997 256 V HN 0.557 nan 8.190 nan 0.000 0.436 257 Y N 3.827 124.162 120.300 0.058 0.000 2.338 257 Y HA 0.629 5.148 4.550 -0.051 0.000 0.333 257 Y C -0.841 175.141 175.900 0.137 0.000 0.968 257 Y CA -0.695 57.450 58.100 0.076 0.000 1.123 257 Y CB 1.744 40.229 38.460 0.042 0.000 1.165 257 Y HN 0.629 nan 8.280 nan 0.000 0.452 258 Y N 2.688 123.066 120.300 0.130 0.000 2.354 258 Y HA 0.592 5.111 4.550 -0.052 0.000 0.330 258 Y C -1.574 174.374 175.900 0.080 0.000 1.011 258 Y CA -0.795 57.353 58.100 0.080 0.000 1.099 258 Y CB 1.607 40.085 38.460 0.030 0.000 1.179 258 Y HN 0.769 nan 8.280 nan 0.000 0.442 259 D N 1.430 121.539 120.400 -0.485 0.000 2.648 259 D HA 0.251 4.860 4.640 -0.050 0.000 0.244 259 D C 0.125 176.213 176.300 -0.353 0.000 1.244 259 D CA 0.148 53.974 54.000 -0.289 0.000 0.772 259 D CB 1.790 42.556 40.800 -0.056 0.000 1.379 259 D HN 0.408 nan 8.370 nan 0.000 0.428 260 S N 0.524 116.110 115.700 -0.189 0.000 2.368 260 S HA -0.053 4.387 4.470 -0.050 0.000 0.224 260 S C 1.199 175.770 174.600 -0.049 0.000 1.029 260 S CA 0.584 58.713 58.200 -0.118 0.000 0.988 260 S CB -0.296 62.879 63.200 -0.042 0.000 0.838 260 S HN 0.374 nan 8.310 nan 0.000 0.462 261 S N 1.466 117.166 115.700 -0.000 0.000 2.429 261 S HA 0.297 4.737 4.470 -0.050 0.000 0.292 261 S C 0.848 175.499 174.600 0.085 0.000 1.183 261 S CA -0.611 57.638 58.200 0.083 0.000 1.088 261 S CB -0.355 62.907 63.200 0.103 0.000 1.018 261 S HN 0.461 nan 8.310 nan 0.000 0.511 262 L N 4.334 125.603 121.223 0.078 0.000 2.275 262 L HA -0.057 4.253 4.340 -0.050 0.000 0.215 262 L C 1.655 178.535 176.870 0.016 0.000 1.119 262 L CA 0.810 55.654 54.840 0.007 0.000 0.790 262 L CB -0.345 41.685 42.059 -0.049 0.000 0.919 262 L HN 0.712 nan 8.230 nan 0.000 0.443 263 W N 0.694 121.972 121.300 -0.037 0.000 2.315 263 W HA -0.236 4.394 4.660 -0.051 0.000 0.323 263 W C 2.776 179.271 176.519 -0.040 0.000 1.233 263 W CA 2.018 59.343 57.345 -0.034 0.000 1.267 263 W CB -1.084 28.362 29.460 -0.023 0.000 1.160 263 W HN 0.032 nan 8.180 nan 0.000 0.474 264 T N -0.485 114.211 114.554 0.237 0.000 2.652 264 T HA -0.299 4.020 4.350 -0.050 0.000 0.267 264 T C 1.804 176.533 174.700 0.049 0.000 1.039 264 T CA 2.809 64.985 62.100 0.125 0.000 1.153 264 T CB -1.293 67.638 68.868 0.104 0.000 0.863 264 T HN 0.366 nan 8.240 nan 0.000 0.428 265 T N 1.444 116.012 114.554 0.023 0.000 2.737 265 T HA -0.086 4.233 4.350 -0.050 0.000 0.269 265 T C 1.961 176.581 174.700 -0.132 0.000 1.040 265 T CA 1.219 63.310 62.100 -0.014 0.000 1.142 265 T CB -0.745 68.122 68.868 -0.003 0.000 0.861 265 T HN 0.332 nan 8.240 nan 0.000 0.456 266 L N -0.343 120.817 121.223 -0.106 0.000 2.270 266 L HA 0.305 4.615 4.340 -0.050 0.000 0.210 266 L C 2.747 179.531 176.870 -0.143 0.000 1.104 266 L CA 0.373 55.120 54.840 -0.155 0.000 0.804 266 L CB -0.356 41.622 42.059 -0.134 0.000 0.937 266 L HN 0.230 nan 8.230 nan 0.000 0.450 267 L N -0.536 120.649 121.223 -0.064 0.000 2.093 267 L HA -0.198 4.112 4.340 -0.050 0.000 0.208 267 L C 2.462 179.290 176.870 -0.070 0.000 1.085 267 L CA 0.715 55.539 54.840 -0.025 0.000 0.755 267 L CB -0.147 41.947 42.059 0.057 0.000 0.904 267 L HN 0.272 nan 8.230 nan 0.000 0.435 268 I N 0.165 120.665 120.570 -0.117 0.000 2.353 268 I HA -0.160 3.979 4.170 -0.050 0.000 0.248 268 I C 1.570 177.575 176.117 -0.186 0.000 1.119 268 I CA 0.728 61.967 61.300 -0.103 0.000 1.417 268 I CB -0.494 37.500 38.000 -0.010 0.000 1.078 268 I HN 0.180 nan 8.210 nan 0.000 0.421 269 R N 1.495 121.713 120.500 -0.470 0.000 2.598 269 R HA -0.175 4.135 4.340 -0.050 0.000 0.266 269 R C 0.224 176.464 176.300 -0.100 0.000 0.977 269 R CA 0.796 56.679 56.100 -0.362 0.000 1.097 269 R CB -0.070 30.011 30.300 -0.366 0.000 0.911 269 R HN 0.360 nan 8.270 nan 0.000 0.419 270 N N 3.556 122.254 118.700 -0.004 0.000 2.690 270 N HA 0.200 4.910 4.740 -0.050 0.000 0.255 270 N C -2.072 173.454 175.510 0.025 0.000 1.195 270 N CA -1.465 51.593 53.050 0.014 0.000 0.790 270 N CB 1.176 39.682 38.487 0.032 0.000 1.216 270 N HN 0.386 nan 8.380 nan 0.000 0.528 271 P HA 0.020 nan 4.420 nan 0.000 0.219 271 P C 1.021 178.332 177.300 0.019 0.000 1.154 271 P CA 0.695 63.806 63.100 0.018 0.000 0.826 271 P CB 0.325 32.028 31.700 0.005 0.000 0.795 272 S N 0.444 116.153 115.700 0.015 0.000 2.420 272 S HA -0.202 4.238 4.470 -0.050 0.000 0.237 272 S C 2.087 176.704 174.600 0.028 0.000 1.023 272 S CA 1.390 59.600 58.200 0.016 0.000 0.991 272 S CB -0.672 62.539 63.200 0.017 0.000 0.792 272 S HN 0.244 nan 8.310 nan 0.000 0.488 273 R N 1.277 121.799 120.500 0.037 0.000 2.055 273 R HA 0.046 4.356 4.340 -0.050 0.000 0.226 273 R C 2.014 178.344 176.300 0.050 0.000 1.135 273 R CA 0.809 56.939 56.100 0.050 0.000 0.959 273 R CB -0.091 30.239 30.300 0.050 0.000 0.854 273 R HN 0.045 nan 8.270 nan 0.000 0.431 274 K N 0.687 121.116 120.400 0.049 0.000 2.103 274 K HA -0.148 4.142 4.320 -0.050 0.000 0.207 274 K C 2.017 178.659 176.600 0.070 0.000 1.048 274 K CA 1.143 57.464 56.287 0.056 0.000 0.930 274 K CB -0.308 32.227 32.500 0.059 0.000 0.716 274 K HN 0.208 nan 8.250 nan 0.000 0.444 275 I N 1.210 121.807 120.570 0.045 0.000 2.113 275 I HA -0.271 3.869 4.170 -0.050 0.000 0.238 275 I C 2.234 178.329 176.117 -0.036 0.000 1.070 275 I CA 1.034 62.346 61.300 0.019 0.000 1.332 275 I CB -0.370 37.620 38.000 -0.016 0.000 1.044 275 I HN 0.027 nan 8.210 nan 0.000 0.402 276 L N -0.136 121.058 121.223 -0.047 0.000 1.997 276 L HA -0.295 4.014 4.340 -0.050 0.000 0.216 276 L C 2.463 179.149 176.870 -0.307 0.000 1.074 276 L CA 1.907 56.667 54.840 -0.134 0.000 0.763 276 L CB -1.284 40.820 42.059 0.076 0.000 0.890 276 L HN 0.365 nan 8.230 nan 0.000 0.434 277 E N -0.172 120.009 120.200 -0.032 0.000 2.097 277 E HA -0.277 4.043 4.350 -0.050 0.000 0.196 277 E C 2.123 178.703 176.600 -0.033 0.000 1.000 277 E CA 1.586 58.006 56.400 0.034 0.000 0.804 277 E CB -0.299 29.439 29.700 0.063 0.000 0.740 277 E HN 0.473 nan 8.360 nan 0.000 0.454 278 F N 1.170 121.014 119.950 -0.177 0.000 2.293 278 F HA -0.190 4.328 4.527 -0.013 0.000 0.300 278 F C 2.107 177.763 175.800 -0.240 0.000 1.086 278 F CA -0.061 57.849 58.000 -0.150 0.000 1.375 278 F CB 0.202 39.140 39.000 -0.104 0.000 1.045 278 F HN 0.036 nan 8.300 nan 0.000 0.516 279 L N 0.263 121.363 121.223 -0.206 0.000 2.013 279 L HA -0.278 4.032 4.340 -0.050 0.000 0.212 279 L C 1.816 178.512 176.870 -0.291 0.000 1.073 279 L CA 2.307 56.889 54.840 -0.429 0.000 0.753 279 L CB -1.451 40.106 42.059 -0.838 0.000 0.890 279 L HN 0.281 nan 8.230 nan 0.000 0.432 280 Y N -1.071 119.298 120.300 0.115 0.000 2.462 280 Y HA 0.131 4.643 4.550 -0.063 0.000 0.261 280 Y C 1.943 177.894 175.900 0.084 0.000 1.146 280 Y CA -0.068 58.079 58.100 0.077 0.000 1.283 280 Y CB -0.571 37.917 38.460 0.046 0.000 1.090 280 Y HN 0.151 nan 8.280 nan 0.000 0.526 281 S N 0.000 115.802 115.700 0.170 0.000 2.498 281 S HA 0.000 4.440 4.470 -0.050 0.000 0.327 281 S CA 0.000 58.262 58.200 0.103 0.000 1.107 281 S CB 0.000 63.179 63.200 -0.034 0.000 0.593 281 S HN 0.000 nan 8.310 nan 0.000 0.517