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 1k57_1_B DATA FIRST_RESID 21 DATA SEQUENCE SITENTSWNK EFSAEAVNGV FVLcKSSSKS cATNDLARAS KEYLPASTFX DATA SEQUENCE IPNAIIGLET GVIKNEHQVF KWDGKPRAMK QWERDLTLRG AIQVSAVPVF DATA SEQUENCE QQIAREVGEV RMQKYLKKFS YGNQNISGGI DKFWLEGQLR ISAVNQVEFL DATA SEQUENCE ESLYLNKLSA SKENQLIVKE ALVTEAAPEY LVHSKTGFSG VGTESNPGVA DATA SEQUENCE WWVGWVEKET EVYFFAFNMD IDNESKLPLR KSIPTKIMES EGIIG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.607 174.600 0.011 0.000 1.055 21 S CA 0.000 58.204 58.200 0.007 0.000 1.107 21 S CB 0.000 63.204 63.200 0.007 0.000 0.593 22 I N 2.352 122.930 120.570 0.014 0.000 2.775 22 I HA 0.168 4.347 4.170 0.014 0.000 0.290 22 I C 0.484 176.603 176.117 0.003 0.000 1.203 22 I CA 1.211 62.522 61.300 0.017 0.000 1.433 22 I CB 0.899 38.913 38.000 0.024 0.000 1.354 22 I HN 0.291 nan 8.210 nan 0.000 0.579 23 T N 6.116 120.666 114.554 -0.007 0.000 2.924 23 T HA 0.306 4.665 4.350 0.014 0.000 0.291 23 T C -0.848 173.810 174.700 -0.069 0.000 1.045 23 T CA -0.597 61.482 62.100 -0.034 0.000 1.015 23 T CB 1.294 70.138 68.868 -0.040 0.000 1.103 23 T HN 0.703 nan 8.240 nan 0.000 0.496 24 E N 2.402 122.550 120.200 -0.085 0.000 2.156 24 E HA 0.314 4.673 4.350 0.014 0.000 0.279 24 E C -0.934 175.545 176.600 -0.202 0.000 0.965 24 E CA -0.656 55.674 56.400 -0.118 0.000 0.789 24 E CB 0.599 30.257 29.700 -0.069 0.000 1.098 24 E HN 0.452 nan 8.360 nan 0.000 0.397 25 N N 3.098 121.583 118.700 -0.358 0.000 2.558 25 N HA 0.052 4.800 4.740 0.014 0.000 0.242 25 N C 0.236 175.541 175.510 -0.341 0.000 0.979 25 N CA -0.175 52.576 53.050 -0.498 0.000 0.931 25 N CB 1.269 39.108 38.487 -1.079 0.000 1.122 25 N HN 0.529 nan 8.380 nan 0.000 0.508 26 T N -0.812 113.649 114.554 -0.156 0.000 3.088 26 T HA -0.091 4.268 4.350 0.014 0.000 0.259 26 T C 1.772 176.488 174.700 0.027 0.000 1.122 26 T CA 0.952 63.026 62.100 -0.042 0.000 1.095 26 T CB -0.187 68.665 68.868 -0.025 0.000 0.930 26 T HN 0.357 nan 8.240 nan 0.000 0.508 27 S N 0.135 115.839 115.700 0.006 0.000 2.419 27 S HA -0.123 4.355 4.470 0.014 0.000 0.233 27 S C 1.598 176.376 174.600 0.296 0.000 1.016 27 S CA 0.359 58.625 58.200 0.111 0.000 0.974 27 S CB -0.953 62.302 63.200 0.091 0.000 0.786 27 S HN 0.639 nan 8.310 nan 0.000 0.492 28 W N 2.791 124.177 121.300 0.144 0.000 2.421 28 W HA 0.192 4.861 4.660 0.014 0.000 0.270 28 W C 1.874 178.582 176.519 0.316 0.000 1.233 28 W CA -0.224 57.253 57.345 0.220 0.000 1.226 28 W CB -1.352 28.285 29.460 0.294 0.000 1.121 28 W HN 0.380 nan 8.180 nan 0.000 0.579 29 N N 0.725 119.683 118.700 0.430 0.000 2.364 29 N HA -0.139 4.609 4.740 0.014 0.000 0.183 29 N C 1.440 177.157 175.510 0.345 0.000 1.022 29 N CA 1.044 54.291 53.050 0.328 0.000 0.883 29 N CB -0.193 38.359 38.487 0.109 0.000 0.965 29 N HN 0.017 nan 8.380 nan 0.000 0.438 30 K N 1.250 121.809 120.400 0.265 0.000 2.283 30 K HA -0.005 4.323 4.320 0.014 0.000 0.202 30 K C 1.575 178.271 176.600 0.160 0.000 1.048 30 K CA 0.553 56.946 56.287 0.177 0.000 0.948 30 K CB -0.074 32.505 32.500 0.132 0.000 0.742 30 K HN 0.213 nan 8.250 nan 0.000 0.458 31 E N -0.635 119.677 120.200 0.186 0.000 2.347 31 E HA -0.031 4.328 4.350 0.014 0.000 0.196 31 E C 1.290 177.856 176.600 -0.056 0.000 1.008 31 E CA 0.588 56.987 56.400 -0.002 0.000 0.852 31 E CB -0.063 29.549 29.700 -0.147 0.000 0.783 31 E HN 0.311 nan 8.360 nan 0.000 0.505 32 F N 0.660 120.640 119.950 0.050 0.000 2.664 32 F HA -0.042 4.494 4.527 0.014 0.000 0.296 32 F C 2.539 178.361 175.800 0.035 0.000 1.125 32 F CA 0.644 58.678 58.000 0.058 0.000 1.444 32 F CB -0.187 38.869 39.000 0.093 0.000 1.114 32 F HN -0.043 nan 8.300 nan 0.000 0.576 33 S N 0.490 116.305 115.700 0.191 0.000 2.355 33 S HA -0.155 4.324 4.470 0.014 0.000 0.222 33 S C 2.354 176.994 174.600 0.067 0.000 1.031 33 S CA 0.838 59.109 58.200 0.118 0.000 0.993 33 S CB -0.986 62.270 63.200 0.094 0.000 0.859 33 S HN 0.212 nan 8.310 nan 0.000 0.453 34 A N 1.878 124.721 122.820 0.039 0.000 1.908 34 A HA -0.079 4.250 4.320 0.014 0.000 0.218 34 A C 2.068 179.658 177.584 0.010 0.000 1.181 34 A CA 1.571 53.616 52.037 0.012 0.000 0.627 34 A CB -0.442 18.551 19.000 -0.012 0.000 0.818 34 A HN 0.551 nan 8.150 nan 0.000 0.445 35 E N -1.302 118.906 120.200 0.013 0.000 2.465 35 E HA 0.380 4.738 4.350 0.014 0.000 0.195 35 E C 0.453 177.077 176.600 0.039 0.000 1.028 35 E CA 0.470 56.876 56.400 0.010 0.000 0.899 35 E CB -0.007 29.683 29.700 -0.016 0.000 1.032 35 E HN 0.749 nan 8.360 nan 0.000 0.468 36 A N 0.698 123.556 122.820 0.064 0.000 2.610 36 A HA -0.180 4.148 4.320 0.014 0.000 0.299 36 A C 0.296 177.940 177.584 0.100 0.000 1.487 36 A CA 0.446 52.529 52.037 0.077 0.000 0.743 36 A CB -2.185 16.843 19.000 0.048 0.000 1.070 36 A HN 0.067 nan 8.150 nan 0.000 0.439 37 V N 1.805 121.820 119.914 0.169 0.000 2.465 37 V HA 0.307 4.435 4.120 0.014 0.000 0.279 37 V C 0.442 176.675 176.094 0.232 0.000 1.045 37 V CA -0.768 61.661 62.300 0.214 0.000 0.938 37 V CB 1.556 33.549 31.823 0.283 0.000 0.986 37 V HN 0.630 nan 8.190 nan 0.000 0.467 38 N N 4.028 122.801 118.700 0.122 0.000 2.462 38 N HA 0.638 5.387 4.740 0.014 0.000 0.242 38 N C 0.195 175.710 175.510 0.008 0.000 1.010 38 N CA 0.196 53.264 53.050 0.031 0.000 0.939 38 N CB 1.809 40.298 38.487 0.004 0.000 1.127 38 N HN 0.958 nan 8.380 nan 0.000 0.509 39 G N -0.492 108.292 108.800 -0.028 0.000 2.634 39 G HA2 0.564 4.532 3.960 0.014 0.000 0.309 39 G HA3 0.564 4.532 3.960 0.014 0.000 0.309 39 G C -1.737 173.070 174.900 -0.155 0.000 1.299 39 G CA -0.343 44.697 45.100 -0.101 0.000 0.798 39 G HN 0.322 nan 8.290 nan 0.000 0.490 40 V N -0.312 119.521 119.914 -0.135 0.000 2.932 40 V HA 0.793 4.921 4.120 0.014 0.000 0.307 40 V C -1.964 174.300 176.094 0.285 0.000 1.147 40 V CA -0.946 61.397 62.300 0.071 0.000 0.951 40 V CB 1.803 33.642 31.823 0.026 0.000 1.031 40 V HN 0.885 nan 8.190 nan 0.000 0.426 41 F N 5.729 125.919 119.950 0.400 0.000 2.507 41 F HA 0.811 5.346 4.527 0.013 0.000 0.325 41 F C -0.875 175.193 175.800 0.447 0.000 1.116 41 F CA -0.637 57.657 58.000 0.490 0.000 0.930 41 F CB 2.041 41.354 39.000 0.522 0.000 1.146 41 F HN 0.384 nan 8.300 nan 0.000 0.447 42 V N 7.024 126.872 119.914 -0.110 0.000 2.444 42 V HA 0.480 4.608 4.120 0.014 0.000 0.294 42 V C -1.110 174.749 176.094 -0.392 0.000 1.022 42 V CA -0.700 61.552 62.300 -0.079 0.000 0.850 42 V CB 1.549 33.418 31.823 0.077 0.000 0.992 42 V HN 0.606 nan 8.190 nan 0.000 0.426 43 L N 6.036 127.149 121.223 -0.184 0.000 2.410 43 L HA 0.823 5.171 4.340 0.014 0.000 0.270 43 L C -0.886 176.089 176.870 0.175 0.000 0.983 43 L CA 0.137 54.932 54.840 -0.074 0.000 0.822 43 L CB 1.714 43.737 42.059 -0.060 0.000 1.285 43 L HN 0.753 nan 8.230 nan 0.000 0.409 44 c N 4.067 122.812 118.600 0.241 0.000 2.364 44 c HA 0.512 5.090 4.570 0.014 0.000 0.324 44 c C -0.259 173.994 174.090 0.271 0.000 1.234 44 c CA -1.092 55.386 56.329 0.249 0.000 1.417 44 c CB 1.197 43.845 42.510 0.230 0.000 2.101 44 c HN 0.847 nan 8.230 nan 0.000 0.466 45 K N 2.379 122.898 120.400 0.198 0.000 2.276 45 K HA 0.442 4.770 4.320 0.014 0.000 0.285 45 K C 0.719 177.273 176.600 -0.077 0.000 1.062 45 K CA 0.285 56.560 56.287 -0.019 0.000 0.918 45 K CB 0.407 32.945 32.500 0.064 0.000 1.055 45 K HN 0.916 nan 8.250 nan 0.000 0.477 46 S N 0.985 116.566 115.700 -0.199 0.000 1.616 46 S HA -0.268 4.210 4.470 0.014 0.000 0.237 46 S C 0.050 174.710 174.600 0.100 0.000 0.811 46 S CA 1.566 59.713 58.200 -0.088 0.000 1.381 46 S CB -1.715 61.445 63.200 -0.068 0.000 1.728 46 S HN 0.992 nan 8.310 nan 0.000 0.522 47 S N -0.145 115.625 115.700 0.116 0.000 2.661 47 S HA 0.660 5.139 4.470 0.014 0.000 0.268 47 S C 0.401 175.007 174.600 0.010 0.000 1.162 47 S CA 0.334 58.560 58.200 0.043 0.000 0.817 47 S CB 1.184 64.373 63.200 -0.018 0.000 1.141 47 S HN 0.937 nan 8.310 nan 0.000 0.477 48 S N 0.203 115.844 115.700 -0.099 0.000 2.603 48 S HA 0.167 4.645 4.470 0.014 0.000 0.220 48 S C 1.201 175.785 174.600 -0.027 0.000 0.967 48 S CA -0.106 58.052 58.200 -0.070 0.000 0.920 48 S CB -0.506 62.615 63.200 -0.131 0.000 0.773 48 S HN 0.662 nan 8.310 nan 0.000 0.529 49 K N 2.130 122.519 120.400 -0.020 0.000 2.097 49 K HA -0.031 4.297 4.320 0.014 0.000 0.206 49 K C 0.447 177.053 176.600 0.010 0.000 1.049 49 K CA 1.294 57.577 56.287 -0.008 0.000 0.933 49 K CB -0.140 32.356 32.500 -0.007 0.000 0.717 49 K HN 0.555 nan 8.250 nan 0.000 0.442 50 S N 0.449 116.166 115.700 0.027 0.000 2.622 50 S HA 0.408 4.886 4.470 0.014 0.000 0.283 50 S C -0.407 174.233 174.600 0.068 0.000 1.197 50 S CA -1.143 57.082 58.200 0.042 0.000 1.146 50 S CB 0.667 63.894 63.200 0.045 0.000 1.007 50 S HN 0.074 nan 8.310 nan 0.000 0.478 51 c N 2.432 121.069 118.600 0.061 0.000 2.454 51 c HA 1.000 5.579 4.570 0.014 0.000 0.336 51 c C 0.658 174.794 174.090 0.077 0.000 1.189 51 c CA -0.418 55.962 56.329 0.085 0.000 1.877 51 c CB 1.017 43.569 42.510 0.071 0.000 2.348 51 c HN 1.073 nan 8.230 nan 0.000 0.508 52 A N 1.222 124.113 122.820 0.118 0.000 2.401 52 A HA 0.918 5.246 4.320 0.014 0.000 0.310 52 A C -0.530 177.149 177.584 0.158 0.000 1.075 52 A CA -0.296 51.776 52.037 0.059 0.000 0.746 52 A CB 1.758 20.752 19.000 -0.010 0.000 1.277 52 A HN 0.862 nan 8.150 nan 0.000 0.425 53 T N -0.477 114.108 114.554 0.051 0.000 2.843 53 T HA 0.353 4.712 4.350 0.014 0.000 0.302 53 T C 0.563 175.349 174.700 0.144 0.000 1.232 53 T CA -0.054 62.192 62.100 0.243 0.000 1.009 53 T CB 1.089 70.058 68.868 0.168 0.000 1.254 53 T HN 0.803 nan 8.240 nan 0.000 0.504 54 N N 1.574 120.509 118.700 0.391 0.000 2.376 54 N HA 0.015 4.763 4.740 0.014 0.000 0.177 54 N C -0.170 175.376 175.510 0.060 0.000 1.024 54 N CA 0.547 53.743 53.050 0.244 0.000 0.893 54 N CB 0.221 38.932 38.487 0.373 0.000 0.980 54 N HN 0.580 nan 8.380 nan 0.000 0.439 55 D N 0.056 120.492 120.400 0.060 0.000 2.336 55 D HA 0.244 4.892 4.640 0.014 0.000 0.248 55 D C 0.890 177.207 176.300 0.027 0.000 1.326 55 D CA -0.427 53.577 54.000 0.007 0.000 0.973 55 D CB 1.099 41.874 40.800 -0.040 0.000 1.255 55 D HN -0.079 nan 8.370 nan 0.000 0.558 56 L N 2.141 123.373 121.223 0.015 0.000 2.127 56 L HA -0.122 4.226 4.340 0.014 0.000 0.211 56 L C 2.449 179.331 176.870 0.020 0.000 1.089 56 L CA 1.515 56.366 54.840 0.019 0.000 0.757 56 L CB -0.208 41.854 42.059 0.005 0.000 0.899 56 L HN 0.422 nan 8.230 nan 0.000 0.434 57 A N 0.046 122.873 122.820 0.012 0.000 1.873 57 A HA -0.223 4.105 4.320 0.014 0.000 0.215 57 A C 2.446 180.045 177.584 0.026 0.000 1.186 57 A CA 1.633 53.678 52.037 0.012 0.000 0.616 57 A CB -0.509 18.493 19.000 0.003 0.000 0.823 57 A HN 0.338 nan 8.150 nan 0.000 0.442 58 R N -0.415 120.106 120.500 0.036 0.000 2.148 58 R HA 0.016 4.365 4.340 0.014 0.000 0.223 58 R C 2.158 178.519 176.300 0.102 0.000 1.088 58 R CA 1.092 57.235 56.100 0.073 0.000 0.985 58 R CB -0.346 29.985 30.300 0.052 0.000 0.880 58 R HN 0.433 nan 8.270 nan 0.000 0.451 59 A N 0.406 123.276 122.820 0.083 0.000 1.986 59 A HA -0.179 4.150 4.320 0.014 0.000 0.220 59 A C 1.969 179.615 177.584 0.105 0.000 1.171 59 A CA 2.013 54.111 52.037 0.103 0.000 0.640 59 A CB -0.390 18.663 19.000 0.088 0.000 0.811 59 A HN 0.538 nan 8.150 nan 0.000 0.451 60 S N -1.461 114.281 115.700 0.071 0.000 2.540 60 S HA 0.243 4.721 4.470 0.014 0.000 0.218 60 S C 0.458 175.073 174.600 0.026 0.000 0.977 60 S CA -0.462 57.770 58.200 0.052 0.000 0.918 60 S CB -0.004 63.213 63.200 0.028 0.000 0.806 60 S HN 0.444 nan 8.310 nan 0.000 0.496 61 K N 1.980 122.392 120.400 0.021 0.000 2.270 61 K HA 0.257 4.586 4.320 0.014 0.000 0.276 61 K C -0.341 176.140 176.600 -0.199 0.000 1.023 61 K CA 0.110 56.330 56.287 -0.112 0.000 0.955 61 K CB 0.632 33.048 32.500 -0.139 0.000 0.975 61 K HN 0.458 nan 8.250 nan 0.000 0.471 62 E N 2.366 122.381 120.200 -0.309 0.000 2.175 62 E HA 0.262 4.620 4.350 0.014 0.000 0.278 62 E C -1.102 175.293 176.600 -0.343 0.000 0.969 62 E CA -0.495 55.807 56.400 -0.162 0.000 0.796 62 E CB 0.992 30.659 29.700 -0.055 0.000 1.104 62 E HN 0.348 nan 8.360 nan 0.000 0.395 63 Y N 0.497 120.930 120.300 0.222 0.000 2.576 63 Y HA 0.292 4.851 4.550 0.014 0.000 0.346 63 Y C 0.036 176.145 175.900 0.348 0.000 1.018 63 Y CA -1.183 57.059 58.100 0.237 0.000 1.050 63 Y CB 1.127 39.681 38.460 0.156 0.000 1.280 63 Y HN 0.340 nan 8.280 nan 0.000 0.474 64 L N 4.355 125.850 121.223 0.452 0.000 2.601 64 L HA -0.036 4.312 4.340 0.014 0.000 0.277 64 L C -1.486 175.719 176.870 0.558 0.000 1.219 64 L CA -0.738 54.331 54.840 0.382 0.000 0.915 64 L CB 0.433 42.651 42.059 0.266 0.000 1.160 64 L HN 0.521 nan 8.230 nan 0.000 0.494 65 P HA -0.070 nan 4.420 nan 0.000 0.224 65 P C 0.822 178.235 177.300 0.189 0.000 1.157 65 P CA 1.120 64.313 63.100 0.156 0.000 0.799 65 P CB 0.188 32.014 31.700 0.210 0.000 0.809 66 A N -0.071 122.947 122.820 0.331 0.000 5.584 66 A HA -0.309 4.019 4.320 0.014 0.000 0.303 66 A C 1.917 179.710 177.584 0.348 0.000 1.923 66 A CA 1.974 54.219 52.037 0.347 0.000 0.717 66 A CB -2.345 16.848 19.000 0.321 0.000 1.281 66 A HN 0.178 nan 8.150 nan 0.000 0.379 67 S N 0.354 116.207 115.700 0.256 0.000 2.547 67 S HA -0.006 4.472 4.470 0.014 0.000 0.235 67 S C 1.860 176.456 174.600 -0.007 0.000 0.980 67 S CA 1.904 60.175 58.200 0.119 0.000 0.941 67 S CB -0.771 62.497 63.200 0.113 0.000 0.763 67 S HN 1.598 nan 8.310 nan 0.000 0.532 68 T N -0.540 114.012 114.554 -0.004 0.000 2.977 68 T HA 0.002 4.360 4.350 0.014 0.000 0.271 68 T C 0.606 175.240 174.700 -0.110 0.000 1.105 68 T CA 0.249 62.286 62.100 -0.104 0.000 1.116 68 T CB -0.522 68.174 68.868 -0.286 0.000 0.878 68 T HN 0.230 nan 8.240 nan 0.000 0.509 72 P HA -0.125 nan 4.420 nan 0.000 0.218 72 P C 0.981 178.035 177.300 -0.410 0.000 1.149 72 P CA 1.795 64.701 63.100 -0.323 0.000 0.817 72 P CB -0.256 30.983 31.700 -0.769 0.000 0.785 73 N N -0.082 118.152 118.700 -0.776 0.000 2.188 73 N HA -0.117 4.631 4.740 0.014 0.000 0.184 73 N C 1.864 177.306 175.510 -0.114 0.000 1.018 73 N CA 0.924 53.691 53.050 -0.472 0.000 0.858 73 N CB -0.190 37.959 38.487 -0.564 0.000 0.989 73 N HN -0.031 nan 8.380 nan 0.000 0.426 74 A N 1.079 123.890 122.820 -0.015 0.000 1.902 74 A HA -0.101 4.228 4.320 0.014 0.000 0.217 74 A C 2.070 179.657 177.584 0.005 0.000 1.181 74 A CA 0.947 53.047 52.037 0.104 0.000 0.623 74 A CB -0.543 18.540 19.000 0.139 0.000 0.818 74 A HN 0.320 nan 8.150 nan 0.000 0.443 75 I N -0.504 120.053 120.570 -0.021 0.000 2.252 75 I HA -0.223 3.956 4.170 0.014 0.000 0.245 75 I C 2.254 178.332 176.117 -0.064 0.000 1.102 75 I CA 1.172 62.467 61.300 -0.009 0.000 1.385 75 I CB -0.278 37.739 38.000 0.028 0.000 1.064 75 I HN 0.286 nan 8.210 nan 0.000 0.414 76 I N 0.678 121.178 120.570 -0.116 0.000 2.226 76 I HA -0.208 3.970 4.170 0.014 0.000 0.245 76 I C 2.683 178.653 176.117 -0.245 0.000 1.100 76 I CA 1.551 62.641 61.300 -0.349 0.000 1.374 76 I CB -0.885 36.924 38.000 -0.319 0.000 1.057 76 I HN 0.259 nan 8.210 nan 0.000 0.413 77 G N 1.110 109.835 108.800 -0.125 0.000 2.440 77 G HA2 -0.222 3.747 3.960 0.014 0.000 0.218 77 G HA3 -0.222 3.747 3.960 0.014 0.000 0.218 77 G C 1.710 176.574 174.900 -0.060 0.000 1.154 77 G CA 0.695 45.751 45.100 -0.073 0.000 0.767 77 G HN 0.270 nan 8.290 nan 0.000 0.552 78 L N -0.128 121.062 121.223 -0.055 0.000 2.027 78 L HA -0.006 4.342 4.340 0.014 0.000 0.206 78 L C 2.972 179.810 176.870 -0.053 0.000 1.074 78 L CA 0.937 55.752 54.840 -0.041 0.000 0.745 78 L CB -0.297 41.745 42.059 -0.028 0.000 0.898 78 L HN 0.115 nan 8.230 nan 0.000 0.433 79 E N -0.094 120.050 120.200 -0.095 0.000 2.110 79 E HA -0.184 4.174 4.350 0.014 0.000 0.193 79 E C 2.208 178.787 176.600 -0.035 0.000 0.988 79 E CA 1.960 58.314 56.400 -0.076 0.000 0.804 79 E CB -0.277 29.313 29.700 -0.183 0.000 0.745 79 E HN 0.573 nan 8.360 nan 0.000 0.458 80 T N -3.156 111.353 114.554 -0.074 0.000 3.055 80 T HA 0.149 4.507 4.350 0.014 0.000 0.265 80 T C 1.568 176.268 174.700 0.001 0.000 1.111 80 T CA 1.008 63.105 62.100 -0.005 0.000 1.118 80 T CB 0.181 69.043 68.868 -0.010 0.000 0.909 80 T HN 0.257 nan 8.240 nan 0.000 0.501 81 G N 0.245 109.036 108.800 -0.015 0.000 2.176 81 G HA2 -0.298 3.670 3.960 0.014 0.000 0.253 81 G HA3 -0.298 3.670 3.960 0.014 0.000 0.253 81 G C 0.893 175.785 174.900 -0.013 0.000 0.979 81 G CA 0.192 45.285 45.100 -0.012 0.000 0.641 81 G HN 0.499 nan 8.290 nan 0.000 0.530 82 V N 0.480 120.387 119.914 -0.012 0.000 2.343 82 V HA 0.034 4.163 4.120 0.014 0.000 0.247 82 V C 1.685 177.776 176.094 -0.007 0.000 1.051 82 V CA 1.991 64.289 62.300 -0.004 0.000 1.036 82 V CB -0.201 31.622 31.823 0.001 0.000 0.654 82 V HN 0.514 nan 8.190 nan 0.000 0.451 83 I N 0.347 120.912 120.570 -0.009 0.000 2.304 83 I HA 0.202 4.380 4.170 0.014 0.000 0.291 83 I C 1.278 177.367 176.117 -0.047 0.000 1.018 83 I CA -0.289 61.002 61.300 -0.016 0.000 1.260 83 I CB 1.330 39.355 38.000 0.042 0.000 1.390 83 I HN 0.017 nan 8.210 nan 0.000 0.475 84 K N 4.369 124.721 120.400 -0.079 0.000 2.032 84 K HA -0.130 4.198 4.320 0.014 0.000 0.209 84 K C 0.254 176.819 176.600 -0.058 0.000 1.048 84 K CA 1.389 57.637 56.287 -0.065 0.000 0.927 84 K CB -0.241 32.212 32.500 -0.078 0.000 0.712 84 K HN 0.895 nan 8.250 nan 0.000 0.441 85 N N -2.369 116.286 118.700 -0.075 0.000 3.413 85 N HA -0.107 4.641 4.740 0.014 0.000 0.273 85 N C 0.081 175.519 175.510 -0.120 0.000 1.458 85 N CA -0.413 52.584 53.050 -0.088 0.000 0.860 85 N CB 0.245 38.682 38.487 -0.084 0.000 1.556 85 N HN -0.137 nan 8.380 nan 0.000 0.475 86 E N -0.857 119.219 120.200 -0.207 0.000 2.409 86 E HA -0.178 4.181 4.350 0.014 0.000 0.198 86 E C -0.186 176.267 176.600 -0.244 0.000 1.024 86 E CA 1.250 57.510 56.400 -0.234 0.000 0.861 86 E CB -0.468 29.054 29.700 -0.296 0.000 0.788 86 E HN 0.636 nan 8.360 nan 0.000 0.521 87 H N 0.642 119.698 119.070 -0.023 0.000 2.529 87 H HA 0.193 4.754 4.556 0.009 0.000 0.277 87 H C 0.224 175.503 175.328 -0.082 0.000 1.004 87 H CA -0.188 55.840 56.048 -0.034 0.000 1.167 87 H CB -0.081 29.664 29.762 -0.027 0.000 1.445 87 H HN 0.299 nan 8.280 nan 0.000 0.554 88 Q N 1.322 121.083 119.800 -0.065 0.000 2.300 88 Q HA 0.157 4.506 4.340 0.014 0.000 0.280 88 Q C -0.657 175.142 176.000 -0.335 0.000 1.033 88 Q CA -0.024 55.629 55.803 -0.250 0.000 0.903 88 Q CB 0.653 29.130 28.738 -0.436 0.000 1.195 88 Q HN 0.007 nan 8.270 nan 0.000 0.386 89 V N 5.724 125.450 119.914 -0.313 0.000 2.398 89 V HA 0.303 4.431 4.120 0.014 0.000 0.286 89 V C -0.692 175.200 176.094 -0.335 0.000 1.026 89 V CA -0.490 61.689 62.300 -0.202 0.000 0.868 89 V CB 0.935 32.724 31.823 -0.057 0.000 0.982 89 V HN 0.641 nan 8.190 nan 0.000 0.443 90 F N 4.001 123.958 119.950 0.013 0.000 2.375 90 F HA 0.415 4.950 4.527 0.013 0.000 0.362 90 F C 0.828 176.664 175.800 0.060 0.000 1.129 90 F CA -0.424 57.581 58.000 0.009 0.000 1.154 90 F CB 0.614 39.596 39.000 -0.030 0.000 1.205 90 F HN 0.304 nan 8.300 nan 0.000 0.513 91 K N 2.648 123.158 120.400 0.184 0.000 2.298 91 K HA 0.054 4.382 4.320 0.014 0.000 0.280 91 K C -0.606 176.154 176.600 0.266 0.000 1.032 91 K CA -0.642 55.753 56.287 0.180 0.000 0.958 91 K CB 0.928 33.485 32.500 0.095 0.000 0.978 91 K HN 0.569 nan 8.250 nan 0.000 0.472 92 W N 4.420 125.770 121.300 0.085 0.000 2.287 92 W HA 0.035 4.703 4.660 0.014 0.000 0.313 92 W C 0.464 177.022 176.519 0.065 0.000 1.267 92 W CA -0.747 56.648 57.345 0.084 0.000 1.201 92 W CB 0.506 30.020 29.460 0.090 0.000 1.196 92 W HN 0.665 nan 8.180 nan 0.000 0.536 93 D N 2.447 122.677 120.400 -0.283 0.000 2.349 93 D HA 0.101 4.749 4.640 0.014 0.000 0.224 93 D C 1.637 177.454 176.300 -0.805 0.000 1.029 93 D CA 0.639 54.396 54.000 -0.406 0.000 0.879 93 D CB -0.287 40.405 40.800 -0.180 0.000 0.906 93 D HN 0.741 nan 8.370 nan 0.000 0.528 94 G N -0.265 107.377 108.800 -1.930 0.000 2.176 94 G HA2 -0.256 3.712 3.960 0.014 0.000 0.253 94 G HA3 -0.256 3.712 3.960 0.014 0.000 0.253 94 G C 0.143 174.474 174.900 -0.949 0.000 0.979 94 G CA 0.083 44.042 45.100 -1.901 0.000 0.641 94 G HN 0.342 nan 8.290 nan 0.000 0.530 95 K N 0.737 120.807 120.400 -0.550 0.000 2.098 95 K HA 0.521 4.849 4.320 0.014 0.000 0.258 95 K C -2.523 174.295 176.600 0.364 0.000 0.973 95 K CA -2.164 54.114 56.287 -0.014 0.000 0.898 95 K CB 1.145 33.643 32.500 -0.003 0.000 1.057 95 K HN 0.015 nan 8.250 nan 0.000 0.447 96 P HA 0.122 nan 4.420 nan 0.000 0.266 96 P C -0.437 177.045 177.300 0.303 0.000 1.195 96 P CA 0.210 63.490 63.100 0.300 0.000 0.768 96 P CB 0.561 32.363 31.700 0.170 0.000 0.838 97 R N 1.504 122.164 120.500 0.268 0.000 2.892 97 R HA 0.620 4.969 4.340 0.014 0.000 0.265 97 R C 1.188 177.567 176.300 0.132 0.000 1.025 97 R CA -0.855 55.404 56.100 0.266 0.000 0.982 97 R CB 1.289 31.807 30.300 0.362 0.000 1.185 97 R HN 0.354 nan 8.270 nan 0.000 0.484 98 A N 1.468 124.375 122.820 0.145 0.000 2.019 98 A HA 0.002 4.330 4.320 0.014 0.000 0.219 98 A C 0.594 177.991 177.584 -0.312 0.000 1.164 98 A CA 1.230 53.245 52.037 -0.036 0.000 0.644 98 A CB -0.090 18.941 19.000 0.051 0.000 0.805 98 A HN 0.485 nan 8.150 nan 0.000 0.449 99 M N -1.755 117.467 119.600 -0.631 0.000 2.395 99 M HA 0.284 4.772 4.480 0.014 0.000 0.307 99 M C 0.502 176.508 176.300 -0.490 0.000 1.091 99 M CA -0.448 54.400 55.300 -0.753 0.000 0.919 99 M CB 2.184 33.935 32.600 -1.414 0.000 1.662 99 M HN 0.052 nan 8.290 nan 0.000 0.440 100 K N 1.072 121.281 120.400 -0.318 0.000 2.152 100 K HA -0.136 4.192 4.320 0.014 0.000 0.206 100 K C 1.450 177.912 176.600 -0.230 0.000 1.048 100 K CA 1.594 57.746 56.287 -0.225 0.000 0.933 100 K CB 0.246 32.650 32.500 -0.159 0.000 0.721 100 K HN 0.659 nan 8.250 nan 0.000 0.447 101 Q N -1.065 118.581 119.800 -0.258 0.000 2.437 101 Q HA -0.145 4.204 4.340 0.014 0.000 0.210 101 Q C 0.780 176.794 176.000 0.023 0.000 0.972 101 Q CA 0.715 56.440 55.803 -0.131 0.000 0.903 101 Q CB 0.201 28.873 28.738 -0.109 0.000 0.967 101 Q HN 0.456 nan 8.270 nan 0.000 0.486 102 W N 0.526 121.734 121.300 -0.155 0.000 3.278 102 W HA 0.163 4.831 4.660 0.014 0.000 0.308 102 W C 0.096 176.375 176.519 -0.400 0.000 1.253 102 W CA -0.331 56.909 57.345 -0.174 0.000 1.759 102 W CB 0.160 29.568 29.460 -0.086 0.000 1.093 102 W HN 0.042 nan 8.180 nan 0.000 0.648 103 E N 2.197 122.134 120.200 -0.439 0.000 1.979 103 E HA 0.233 4.591 4.350 0.014 0.000 0.285 103 E C 0.271 176.159 176.600 -1.187 0.000 1.188 103 E CA 0.053 55.630 56.400 -1.371 0.000 1.214 103 E CB -0.228 28.723 29.700 -1.249 0.000 1.210 103 E HN 0.191 nan 8.360 nan 0.000 0.477 104 R N -0.382 119.754 120.500 -0.607 0.000 2.753 104 R HA 0.241 4.590 4.340 0.014 0.000 0.272 104 R C -1.602 174.772 176.300 0.123 0.000 1.034 104 R CA -1.098 54.955 56.100 -0.079 0.000 0.869 104 R CB 0.387 30.654 30.300 -0.056 0.000 1.264 104 R HN -0.144 nan 8.270 nan 0.000 0.481 105 D N 1.172 121.693 120.400 0.202 0.000 2.443 105 D HA 0.327 4.975 4.640 0.014 0.000 0.239 105 D C -0.268 176.125 176.300 0.155 0.000 1.136 105 D CA 0.413 54.531 54.000 0.196 0.000 0.879 105 D CB 0.683 41.580 40.800 0.161 0.000 1.195 105 D HN 0.323 nan 8.370 nan 0.000 0.443 106 L N 0.833 122.171 121.223 0.193 0.000 2.388 106 L HA 0.392 4.740 4.340 0.014 0.000 0.264 106 L C 0.833 177.864 176.870 0.269 0.000 0.998 106 L CA -0.887 54.068 54.840 0.192 0.000 0.817 106 L CB 2.176 44.330 42.059 0.159 0.000 1.338 106 L HN 0.388 nan 8.230 nan 0.000 0.414 107 T N -1.732 112.953 114.554 0.219 0.000 2.771 107 T HA 0.226 4.584 4.350 0.014 0.000 0.290 107 T C 0.839 175.749 174.700 0.349 0.000 1.005 107 T CA -0.549 61.693 62.100 0.237 0.000 0.944 107 T CB 0.849 69.813 68.868 0.160 0.000 1.147 107 T HN 0.448 nan 8.240 nan 0.000 0.534 108 L N 0.372 121.802 121.223 0.345 0.000 2.017 108 L HA 0.084 4.432 4.340 0.014 0.000 0.208 108 L C 2.932 179.924 176.870 0.203 0.000 1.073 108 L CA 1.881 56.931 54.840 0.350 0.000 0.745 108 L CB -1.076 41.149 42.059 0.276 0.000 0.894 108 L HN 0.841 nan 8.230 nan 0.000 0.432 109 R N -0.650 119.941 120.500 0.152 0.000 2.083 109 R HA -0.146 4.202 4.340 0.014 0.000 0.237 109 R C 2.185 178.544 176.300 0.099 0.000 1.137 109 R CA 1.683 57.846 56.100 0.106 0.000 0.951 109 R CB -0.986 29.363 30.300 0.082 0.000 0.851 109 R HN 0.516 nan 8.270 nan 0.000 0.434 110 G N -0.058 108.809 108.800 0.113 0.000 2.446 110 G HA2 -0.302 3.666 3.960 0.014 0.000 0.217 110 G HA3 -0.302 3.666 3.960 0.014 0.000 0.217 110 G C 1.564 176.519 174.900 0.092 0.000 1.168 110 G CA 0.856 46.017 45.100 0.101 0.000 0.771 110 G HN 0.518 nan 8.290 nan 0.000 0.551 111 A N 0.434 123.310 122.820 0.092 0.000 1.933 111 A HA 0.081 4.410 4.320 0.014 0.000 0.218 111 A C 2.411 180.057 177.584 0.103 0.000 1.175 111 A CA 1.256 53.325 52.037 0.054 0.000 0.628 111 A CB -0.307 18.647 19.000 -0.078 0.000 0.814 111 A HN 0.393 nan 8.150 nan 0.000 0.444 112 I N -0.657 119.979 120.570 0.110 0.000 2.202 112 I HA -0.257 3.921 4.170 0.014 0.000 0.242 112 I C 2.754 178.859 176.117 -0.020 0.000 1.091 112 I CA 1.275 62.554 61.300 -0.034 0.000 1.368 112 I CB -0.267 37.724 38.000 -0.014 0.000 1.058 112 I HN 0.379 nan 8.210 nan 0.000 0.410 113 Q N 0.057 119.878 119.800 0.035 0.000 2.172 113 Q HA -0.100 4.249 4.340 0.014 0.000 0.200 113 Q C 2.184 178.234 176.000 0.083 0.000 0.964 113 Q CA 1.677 57.511 55.803 0.052 0.000 0.855 113 Q CB -0.097 28.672 28.738 0.053 0.000 0.918 113 Q HN 0.580 nan 8.270 nan 0.000 0.444 114 V N -2.889 117.089 119.914 0.106 0.000 3.623 114 V HA 0.156 4.284 4.120 0.014 0.000 0.271 114 V C 0.588 176.838 176.094 0.260 0.000 1.248 114 V CA 0.215 62.630 62.300 0.193 0.000 1.156 114 V CB 0.034 32.007 31.823 0.250 0.000 0.870 114 V HN 0.156 nan 8.190 nan 0.000 0.453 115 S N 0.685 116.445 115.700 0.100 0.000 3.711 115 S HA -0.180 4.298 4.470 0.014 0.000 0.374 115 S C 0.689 175.187 174.600 -0.171 0.000 0.969 115 S CA 0.504 58.720 58.200 0.026 0.000 1.198 115 S CB -1.563 61.740 63.200 0.171 0.000 0.903 115 S HN 1.798 nan 8.310 nan 0.000 0.493 116 A N 1.160 123.713 122.820 -0.444 0.000 2.906 116 A HA 0.485 4.813 4.320 0.014 0.000 0.289 116 A C 1.461 178.563 177.584 -0.803 0.000 1.675 116 A CA 0.037 51.358 52.037 -1.192 0.000 1.372 116 A CB -0.175 18.394 19.000 -0.718 0.000 1.091 116 A HN 0.638 nan 8.150 nan 0.000 0.579 117 V N 3.545 122.892 119.914 -0.945 0.000 2.250 117 V HA -0.257 3.872 4.120 0.014 0.000 0.253 117 V C -0.057 175.944 176.094 -0.155 0.000 1.065 117 V CA 2.802 64.903 62.300 -0.332 0.000 1.039 117 V CB -1.512 30.220 31.823 -0.152 0.000 0.647 117 V HN 0.678 nan 8.190 nan 0.000 0.446 118 P HA -0.088 nan 4.420 nan 0.000 0.218 118 P C 1.905 179.165 177.300 -0.066 0.000 1.148 118 P CA 1.226 64.290 63.100 -0.061 0.000 0.822 118 P CB -0.140 31.566 31.700 0.010 0.000 0.784 119 V N -1.057 118.750 119.914 -0.178 0.000 2.295 119 V HA -0.221 3.908 4.120 0.014 0.000 0.246 119 V C 2.299 178.150 176.094 -0.406 0.000 1.049 119 V CA 1.841 63.947 62.300 -0.322 0.000 1.024 119 V CB -1.405 30.095 31.823 -0.539 0.000 0.648 119 V HN -0.047 nan 8.190 nan 0.000 0.447 120 F N -0.056 119.757 119.950 -0.228 0.000 2.325 120 F HA -0.094 4.441 4.527 0.012 0.000 0.299 120 F C 2.525 178.347 175.800 0.037 0.000 1.090 120 F CA 1.124 59.030 58.000 -0.157 0.000 1.392 120 F CB -0.384 38.491 39.000 -0.208 0.000 1.053 120 F HN 0.154 nan 8.300 nan 0.000 0.521 121 Q N -0.333 119.625 119.800 0.264 0.000 2.050 121 Q HA -0.277 4.071 4.340 0.014 0.000 0.202 121 Q C 2.181 178.284 176.000 0.171 0.000 0.980 121 Q CA 1.741 57.720 55.803 0.294 0.000 0.840 121 Q CB -0.289 28.556 28.738 0.179 0.000 0.898 121 Q HN 0.297 nan 8.270 nan 0.000 0.424 122 Q N 0.964 120.808 119.800 0.073 0.000 2.079 122 Q HA -0.126 4.222 4.340 0.014 0.000 0.200 122 Q C 1.763 177.784 176.000 0.036 0.000 0.974 122 Q CA 1.384 57.219 55.803 0.053 0.000 0.840 122 Q CB -0.223 28.536 28.738 0.035 0.000 0.898 122 Q HN 0.396 nan 8.270 nan 0.000 0.430 123 I N 0.276 120.821 120.570 -0.042 0.000 2.151 123 I HA -0.353 3.825 4.170 0.014 0.000 0.243 123 I C 2.221 178.361 176.117 0.038 0.000 1.080 123 I CA 1.274 62.541 61.300 -0.055 0.000 1.339 123 I CB -0.546 37.304 38.000 -0.249 0.000 1.039 123 I HN 0.339 nan 8.210 nan 0.000 0.409 124 A N 0.710 123.595 122.820 0.107 0.000 1.908 124 A HA -0.229 4.099 4.320 0.014 0.000 0.218 124 A C 2.352 180.058 177.584 0.203 0.000 1.181 124 A CA 1.664 53.827 52.037 0.211 0.000 0.627 124 A CB -0.603 18.627 19.000 0.383 0.000 0.818 124 A HN 0.354 nan 8.150 nan 0.000 0.445 125 R N -0.273 120.328 120.500 0.169 0.000 2.096 125 R HA -0.127 4.221 4.340 0.014 0.000 0.235 125 R C 2.066 178.425 176.300 0.098 0.000 1.127 125 R CA 1.604 57.784 56.100 0.133 0.000 0.968 125 R CB -0.318 30.045 30.300 0.106 0.000 0.861 125 R HN 0.684 nan 8.270 nan 0.000 0.440 126 E N 0.177 120.424 120.200 0.078 0.000 2.107 126 E HA -0.113 4.246 4.350 0.014 0.000 0.191 126 E C 2.063 178.697 176.600 0.057 0.000 0.982 126 E CA 1.000 57.434 56.400 0.057 0.000 0.809 126 E CB 0.068 29.794 29.700 0.042 0.000 0.756 126 E HN 0.087 nan 8.360 nan 0.000 0.459 127 V N 0.603 120.558 119.914 0.067 0.000 2.261 127 V HA -0.130 3.998 4.120 0.014 0.000 0.246 127 V C 1.189 177.333 176.094 0.083 0.000 1.047 127 V CA 1.504 63.845 62.300 0.069 0.000 1.015 127 V CB -1.075 30.794 31.823 0.077 0.000 0.642 127 V HN 0.543 nan 8.190 nan 0.000 0.446 128 G N -0.705 108.157 108.800 0.104 0.000 2.712 128 G HA2 -0.228 3.741 3.960 0.014 0.000 0.686 128 G HA3 -0.228 3.741 3.960 0.014 0.000 0.686 128 G C 0.351 175.299 174.900 0.080 0.000 1.321 128 G CA 0.228 45.382 45.100 0.090 0.000 0.813 128 G HN 0.376 nan 8.290 nan 0.000 0.599 129 E N -0.471 119.761 120.200 0.055 0.000 2.058 129 E HA -0.128 4.231 4.350 0.014 0.000 0.194 129 E C 2.613 179.209 176.600 -0.007 0.000 0.997 129 E CA 2.024 58.431 56.400 0.011 0.000 0.801 129 E CB -0.122 29.574 29.700 -0.006 0.000 0.746 129 E HN 0.509 nan 8.360 nan 0.000 0.450 130 V N 1.163 121.080 119.914 0.004 0.000 2.295 130 V HA -0.262 3.866 4.120 0.014 0.000 0.246 130 V C 2.513 178.607 176.094 -0.001 0.000 1.049 130 V CA 2.189 64.484 62.300 -0.008 0.000 1.024 130 V CB -0.528 31.292 31.823 -0.005 0.000 0.648 130 V HN 0.274 nan 8.190 nan 0.000 0.447 131 R N -1.022 119.501 120.500 0.038 0.000 2.092 131 R HA -0.127 4.222 4.340 0.014 0.000 0.231 131 R C 2.231 178.615 176.300 0.140 0.000 1.119 131 R CA 1.630 57.787 56.100 0.095 0.000 0.970 131 R CB -0.391 29.999 30.300 0.151 0.000 0.864 131 R HN 0.393 nan 8.270 nan 0.000 0.440 132 M N 0.951 120.607 119.600 0.094 0.000 2.117 132 M HA -0.177 4.312 4.480 0.014 0.000 0.262 132 M C 2.155 178.463 176.300 0.014 0.000 1.065 132 M CA 1.740 57.095 55.300 0.091 0.000 1.114 132 M CB -0.162 32.489 32.600 0.086 0.000 1.361 132 M HN -0.094 nan 8.290 nan 0.000 0.408 133 Q N 0.275 120.048 119.800 -0.044 0.000 2.084 133 Q HA -0.222 4.126 4.340 0.014 0.000 0.202 133 Q C 2.074 178.025 176.000 -0.083 0.000 0.978 133 Q CA 2.317 58.076 55.803 -0.075 0.000 0.844 133 Q CB -0.347 28.343 28.738 -0.080 0.000 0.898 133 Q HN 0.610 nan 8.270 nan 0.000 0.426 134 K N -1.182 119.153 120.400 -0.109 0.000 2.032 134 K HA -0.210 4.119 4.320 0.014 0.000 0.209 134 K C 1.867 178.270 176.600 -0.329 0.000 1.048 134 K CA 1.626 57.783 56.287 -0.216 0.000 0.927 134 K CB -0.314 32.016 32.500 -0.284 0.000 0.712 134 K HN 0.316 nan 8.250 nan 0.000 0.441 135 Y N 1.080 121.218 120.300 -0.271 0.000 2.200 135 Y HA -0.124 4.435 4.550 0.014 0.000 0.290 135 Y C 2.117 177.615 175.900 -0.670 0.000 1.137 135 Y CA 1.056 58.804 58.100 -0.587 0.000 1.163 135 Y CB -0.014 38.063 38.460 -0.638 0.000 0.988 135 Y HN 0.007 nan 8.280 nan 0.000 0.518 136 L N 0.059 121.179 121.223 -0.171 0.000 2.131 136 L HA -0.227 4.121 4.340 0.014 0.000 0.210 136 L C 2.446 179.352 176.870 0.060 0.000 1.092 136 L CA 1.420 56.259 54.840 -0.001 0.000 0.759 136 L CB -0.467 41.652 42.059 0.099 0.000 0.903 136 L HN 0.199 nan 8.230 nan 0.000 0.435 137 K N 0.957 121.343 120.400 -0.022 0.000 2.025 137 K HA -0.169 4.159 4.320 0.014 0.000 0.207 137 K C 2.100 178.715 176.600 0.026 0.000 1.049 137 K CA 1.238 57.526 56.287 0.002 0.000 0.933 137 K CB 0.111 32.585 32.500 -0.043 0.000 0.714 137 K HN 0.190 nan 8.250 nan 0.000 0.438 138 K N -0.224 120.144 120.400 -0.052 0.000 2.103 138 K HA -0.119 4.210 4.320 0.014 0.000 0.207 138 K C 1.817 178.599 176.600 0.305 0.000 1.048 138 K CA 1.498 57.808 56.287 0.038 0.000 0.930 138 K CB -0.117 32.341 32.500 -0.070 0.000 0.716 138 K HN 0.243 nan 8.250 nan 0.000 0.444 139 F N 0.841 120.897 119.950 0.177 0.000 2.797 139 F HA 0.038 4.574 4.527 0.015 0.000 0.302 139 F C 0.464 176.414 175.800 0.250 0.000 1.130 139 F CA -0.502 57.657 58.000 0.264 0.000 1.387 139 F CB 0.126 39.337 39.000 0.352 0.000 1.107 139 F HN -0.146 nan 8.300 nan 0.000 0.577 140 S N 0.134 116.032 115.700 0.330 0.000 3.559 140 S HA -0.309 4.169 4.470 0.014 0.000 0.369 140 S C -0.284 174.449 174.600 0.222 0.000 0.987 140 S CA 0.152 58.483 58.200 0.217 0.000 1.187 140 S CB -2.242 61.049 63.200 0.151 0.000 0.914 140 S HN 0.481 nan 8.310 nan 0.000 0.480 141 Y N 2.219 122.599 120.300 0.132 0.000 2.627 141 Y HA 0.440 4.998 4.550 0.014 0.000 0.347 141 Y C 1.174 177.111 175.900 0.060 0.000 1.099 141 Y CA 1.153 59.292 58.100 0.065 0.000 1.408 141 Y CB -0.301 38.200 38.460 0.069 0.000 1.247 141 Y HN 0.672 nan 8.280 nan 0.000 0.506 142 G N 4.414 113.134 108.800 -0.134 0.000 2.552 142 G HA2 -0.436 3.533 3.960 0.014 0.000 0.265 142 G HA3 -0.436 3.533 3.960 0.014 0.000 0.265 142 G C 0.730 175.644 174.900 0.023 0.000 1.234 142 G CA 0.316 45.362 45.100 -0.090 0.000 0.944 142 G HN 0.858 nan 8.290 nan 0.000 0.568 143 N N 0.964 119.689 118.700 0.042 0.000 2.515 143 N HA -0.021 4.727 4.740 0.014 0.000 0.185 143 N C 1.240 176.784 175.510 0.055 0.000 1.109 143 N CA 1.618 54.693 53.050 0.041 0.000 0.903 143 N CB -0.224 38.282 38.487 0.030 0.000 0.969 143 N HN 1.088 nan 8.380 nan 0.000 0.450 144 Q N -1.205 118.655 119.800 0.100 0.000 2.481 144 Q HA -0.255 4.093 4.340 0.014 0.000 0.258 144 Q C -0.987 175.021 176.000 0.014 0.000 0.961 144 Q CA 0.812 56.667 55.803 0.086 0.000 1.121 144 Q CB -2.455 26.320 28.738 0.063 0.000 1.503 144 Q HN 0.713 nan 8.270 nan 0.000 0.544 145 N N 0.942 119.652 118.700 0.017 0.000 2.462 145 N HA 0.369 5.118 4.740 0.014 0.000 0.242 145 N C 0.749 176.210 175.510 -0.082 0.000 1.010 145 N CA -0.185 52.849 53.050 -0.026 0.000 0.939 145 N CB 0.500 38.991 38.487 0.006 0.000 1.127 145 N HN 0.361 nan 8.380 nan 0.000 0.509 146 I N 1.181 121.611 120.570 -0.233 0.000 3.884 146 I HA 0.252 4.430 4.170 0.014 0.000 0.330 146 I C 0.280 176.226 176.117 -0.286 0.000 1.451 146 I CA -0.633 60.328 61.300 -0.565 0.000 1.165 146 I CB -0.112 37.168 38.000 -1.201 0.000 1.097 146 I HN 0.248 nan 8.210 nan 0.000 0.404 147 S N 0.678 116.318 115.700 -0.100 0.000 2.592 147 S HA 0.627 5.106 4.470 0.014 0.000 0.271 147 S C 1.002 175.624 174.600 0.038 0.000 1.326 147 S CA 0.444 58.625 58.200 -0.031 0.000 1.024 147 S CB 1.287 64.474 63.200 -0.023 0.000 0.921 147 S HN 0.895 nan 8.310 nan 0.000 0.527 148 G N 0.447 109.273 108.800 0.043 0.000 2.227 148 G HA2 0.405 4.373 3.960 0.014 0.000 0.168 148 G HA3 0.405 4.373 3.960 0.014 0.000 0.168 148 G C 0.740 175.673 174.900 0.056 0.000 1.006 148 G CA -0.059 45.070 45.100 0.048 0.000 0.684 148 G HN 2.454 nan 8.290 nan 0.000 0.489 149 G N -1.159 107.695 108.800 0.090 0.000 3.055 149 G HA2 0.248 4.216 3.960 0.014 0.000 0.685 149 G HA3 0.248 4.216 3.960 0.014 0.000 0.685 149 G C 0.406 175.435 174.900 0.215 0.000 1.212 149 G CA -0.044 45.112 45.100 0.093 0.000 0.822 149 G HN 1.308 nan 8.290 nan 0.000 0.610 150 I N 0.859 121.564 120.570 0.225 0.000 2.454 150 I HA -0.010 4.169 4.170 0.014 0.000 0.254 150 I C 2.012 178.380 176.117 0.418 0.000 1.156 150 I CA 2.394 63.923 61.300 0.382 0.000 1.433 150 I CB 0.051 38.197 38.000 0.243 0.000 1.082 150 I HN 0.637 nan 8.210 nan 0.000 0.432 151 D N -0.408 120.088 120.400 0.159 0.000 2.368 151 D HA -0.009 4.639 4.640 0.014 0.000 0.218 151 D C 1.064 177.084 176.300 -0.465 0.000 1.112 151 D CA 0.154 54.170 54.000 0.027 0.000 0.834 151 D CB -0.346 40.490 40.800 0.060 0.000 0.953 151 D HN 0.584 nan 8.370 nan 0.000 0.505 152 K N -0.209 119.871 120.400 -0.534 0.000 2.603 152 K HA 0.109 4.437 4.320 0.014 0.000 0.195 152 K C 0.666 176.860 176.600 -0.678 0.000 1.213 152 K CA -0.477 55.327 56.287 -0.804 0.000 1.084 152 K CB -1.011 31.243 32.500 -0.411 0.000 0.981 152 K HN 0.087 nan 8.250 nan 0.000 0.577 153 F N 0.684 120.417 119.950 -0.361 0.000 2.293 153 F HA 0.085 4.620 4.527 0.014 0.000 0.300 153 F C 1.615 177.334 175.800 -0.135 0.000 1.086 153 F CA 0.192 58.098 58.000 -0.158 0.000 1.375 153 F CB -0.536 38.443 39.000 -0.035 0.000 1.045 153 F HN 0.199 nan 8.300 nan 0.000 0.516 154 W N 0.407 121.316 121.300 -0.651 0.000 3.139 154 W HA 0.394 5.063 4.660 0.016 0.000 0.260 154 W C 0.739 177.143 176.519 -0.193 0.000 1.312 154 W CA -0.029 57.034 57.345 -0.469 0.000 1.606 154 W CB -0.617 28.316 29.460 -0.879 0.000 1.118 154 W HN 0.042 nan 8.180 nan 0.000 0.675 155 L N 0.199 121.071 121.223 -0.584 0.000 2.433 155 L HA 0.300 4.648 4.340 0.014 0.000 0.200 155 L C 1.804 178.548 176.870 -0.209 0.000 1.059 155 L CA 0.843 55.443 54.840 -0.400 0.000 0.835 155 L CB -0.002 41.682 42.059 -0.625 0.000 1.076 155 L HN -0.116 nan 8.230 nan 0.000 0.481 156 E N -0.831 119.236 120.200 -0.222 0.000 2.702 156 E HA 0.168 4.526 4.350 0.014 0.000 0.225 156 E C 0.765 177.327 176.600 -0.064 0.000 0.942 156 E CA 0.030 56.360 56.400 -0.117 0.000 1.210 156 E CB 1.125 30.749 29.700 -0.127 0.000 1.143 156 E HN 0.333 nan 8.360 nan 0.000 0.544 157 G N 0.543 109.311 108.800 -0.053 0.000 2.666 157 G HA2 0.015 3.984 3.960 0.014 0.000 0.207 157 G HA3 0.015 3.984 3.960 0.014 0.000 0.207 157 G C 0.633 175.563 174.900 0.051 0.000 1.481 157 G CA -0.078 45.033 45.100 0.019 0.000 1.071 157 G HN -0.078 nan 8.290 nan 0.000 0.572 158 Q N -0.974 118.872 119.800 0.077 0.000 2.282 158 Q HA 0.211 4.559 4.340 0.014 0.000 0.206 158 Q C 0.325 176.378 176.000 0.088 0.000 0.878 158 Q CA -0.522 55.319 55.803 0.064 0.000 0.944 158 Q CB 0.340 29.102 28.738 0.039 0.000 1.100 158 Q HN 0.252 nan 8.270 nan 0.000 0.509 159 L N 2.336 123.644 121.223 0.142 0.000 2.410 159 L HA 0.139 4.488 4.340 0.014 0.000 0.273 159 L C -0.451 176.517 176.870 0.163 0.000 1.152 159 L CA 0.700 55.644 54.840 0.172 0.000 0.855 159 L CB 0.314 42.537 42.059 0.272 0.000 1.129 159 L HN -0.082 nan 8.230 nan 0.000 0.463 160 R N 6.101 126.686 120.500 0.142 0.000 2.651 160 R HA 0.619 4.967 4.340 0.014 0.000 0.278 160 R C -1.438 174.921 176.300 0.098 0.000 1.010 160 R CA -0.716 55.465 56.100 0.135 0.000 0.896 160 R CB 1.954 32.293 30.300 0.065 0.000 1.211 160 R HN 0.781 nan 8.270 nan 0.000 0.456 161 I N 0.322 120.975 120.570 0.138 0.000 2.827 161 I HA 0.330 4.508 4.170 0.014 0.000 0.298 161 I C -0.397 175.874 176.117 0.258 0.000 1.235 161 I CA -0.376 60.952 61.300 0.045 0.000 1.021 161 I CB 2.419 40.261 38.000 -0.263 0.000 1.259 161 I HN 0.812 nan 8.210 nan 0.000 0.427 162 S N 4.933 120.744 115.700 0.185 0.000 2.687 162 S HA 0.627 5.105 4.470 0.014 0.000 0.283 162 S C 1.006 175.837 174.600 0.385 0.000 1.170 162 S CA 0.030 58.406 58.200 0.294 0.000 1.008 162 S CB 1.773 65.055 63.200 0.137 0.000 1.026 162 S HN 0.859 nan 8.310 nan 0.000 0.541 163 A N 1.424 124.500 122.820 0.427 0.000 1.908 163 A HA -0.008 4.321 4.320 0.014 0.000 0.218 163 A C 2.135 179.857 177.584 0.229 0.000 1.181 163 A CA 1.794 54.076 52.037 0.408 0.000 0.627 163 A CB -1.454 17.737 19.000 0.317 0.000 0.818 163 A HN 0.854 nan 8.150 nan 0.000 0.445 164 V N 1.141 121.147 119.914 0.154 0.000 2.332 164 V HA -0.270 3.858 4.120 0.014 0.000 0.248 164 V C 2.502 178.632 176.094 0.059 0.000 1.055 164 V CA 2.265 64.619 62.300 0.090 0.000 1.038 164 V CB -1.001 30.861 31.823 0.065 0.000 0.651 164 V HN 0.716 nan 8.190 nan 0.000 0.450 165 N N -0.396 118.334 118.700 0.050 0.000 2.309 165 N HA -0.150 4.598 4.740 0.014 0.000 0.182 165 N C 1.909 177.415 175.510 -0.008 0.000 1.018 165 N CA 1.174 54.223 53.050 -0.001 0.000 0.876 165 N CB -0.101 38.356 38.487 -0.049 0.000 0.972 165 N HN 0.496 nan 8.380 nan 0.000 0.434 166 Q N -0.037 119.772 119.800 0.015 0.000 2.046 166 Q HA -0.038 4.311 4.340 0.014 0.000 0.200 166 Q C 2.068 178.123 176.000 0.091 0.000 0.975 166 Q CA 0.950 56.771 55.803 0.030 0.000 0.836 166 Q CB -0.294 28.457 28.738 0.021 0.000 0.896 166 Q HN 0.236 nan 8.270 nan 0.000 0.428 167 V N 1.511 121.462 119.914 0.062 0.000 2.343 167 V HA -0.252 3.877 4.120 0.014 0.000 0.247 167 V C 2.069 178.084 176.094 -0.132 0.000 1.051 167 V CA 1.818 64.117 62.300 -0.002 0.000 1.036 167 V CB -0.459 31.383 31.823 0.031 0.000 0.654 167 V HN 0.373 nan 8.190 nan 0.000 0.451 168 E N -0.618 119.536 120.200 -0.076 0.000 2.058 168 E HA -0.275 4.083 4.350 0.014 0.000 0.194 168 E C 2.007 178.548 176.600 -0.099 0.000 0.997 168 E CA 1.858 58.193 56.400 -0.109 0.000 0.801 168 E CB -0.280 29.400 29.700 -0.034 0.000 0.746 168 E HN 0.670 nan 8.360 nan 0.000 0.450 169 F N 1.136 121.006 119.950 -0.134 0.000 2.102 169 F HA -0.167 4.370 4.527 0.016 0.000 0.298 169 F C 1.892 177.601 175.800 -0.151 0.000 1.105 169 F CA 1.227 59.165 58.000 -0.104 0.000 1.239 169 F CB 0.010 39.002 39.000 -0.012 0.000 0.991 169 F HN -0.085 nan 8.300 nan 0.000 0.474 170 L N 0.227 121.331 121.223 -0.199 0.000 2.141 170 L HA -0.170 4.178 4.340 0.014 0.000 0.209 170 L C 2.497 179.072 176.870 -0.491 0.000 1.094 170 L CA 1.656 56.353 54.840 -0.238 0.000 0.763 170 L CB -0.822 41.300 42.059 0.104 0.000 0.908 170 L HN 0.300 nan 8.230 nan 0.000 0.437 171 E N 0.130 119.902 120.200 -0.713 0.000 2.072 171 E HA -0.191 4.168 4.350 0.014 0.000 0.191 171 E C 2.171 178.448 176.600 -0.538 0.000 0.985 171 E CA 1.463 57.253 56.400 -1.017 0.000 0.801 171 E CB 0.142 29.131 29.700 -1.185 0.000 0.750 171 E HN 0.376 nan 8.360 nan 0.000 0.452 172 S N 0.941 116.377 115.700 -0.439 0.000 2.368 172 S HA -0.173 4.305 4.470 0.014 0.000 0.225 172 S C 1.846 176.213 174.600 -0.389 0.000 1.030 172 S CA 1.074 59.067 58.200 -0.346 0.000 0.999 172 S CB -0.356 62.675 63.200 -0.282 0.000 0.844 172 S HN 0.273 nan 8.310 nan 0.000 0.459 173 L N 0.933 121.839 121.223 -0.529 0.000 1.994 173 L HA -0.101 4.248 4.340 0.014 0.000 0.208 173 L C 2.059 178.703 176.870 -0.375 0.000 1.071 173 L CA 1.840 56.402 54.840 -0.463 0.000 0.745 173 L CB -1.090 40.681 42.059 -0.481 0.000 0.892 173 L HN 0.371 nan 8.230 nan 0.000 0.431 174 Y N -0.039 119.864 120.300 -0.661 0.000 2.151 174 Y HA -0.256 4.304 4.550 0.016 0.000 0.284 174 Y C 2.051 177.720 175.900 -0.385 0.000 1.166 174 Y CA 2.095 59.772 58.100 -0.706 0.000 1.163 174 Y CB -0.329 37.585 38.460 -0.909 0.000 0.974 174 Y HN 0.227 nan 8.280 nan 0.000 0.511 175 L N 0.829 121.898 121.223 -0.256 0.000 2.599 175 L HA -0.077 4.272 4.340 0.014 0.000 0.230 175 L C 0.257 176.995 176.870 -0.221 0.000 1.141 175 L CA 0.601 55.303 54.840 -0.229 0.000 0.877 175 L CB -0.567 41.423 42.059 -0.115 0.000 1.009 175 L HN 0.327 nan 8.230 nan 0.000 0.447 176 N N 0.588 119.147 118.700 -0.236 0.000 2.735 176 N HA -0.214 4.534 4.740 0.014 0.000 0.248 176 N C 0.551 175.979 175.510 -0.136 0.000 1.083 176 N CA 0.914 53.858 53.050 -0.176 0.000 0.703 176 N CB -1.055 37.343 38.487 -0.148 0.000 1.005 176 N HN 0.481 nan 8.380 nan 0.000 0.550 177 K N -0.076 120.233 120.400 -0.152 0.000 2.358 177 K HA 0.242 4.571 4.320 0.014 0.000 0.197 177 K C 0.863 177.412 176.600 -0.085 0.000 1.025 177 K CA -0.024 56.199 56.287 -0.106 0.000 1.104 177 K CB 0.527 32.962 32.500 -0.108 0.000 0.855 177 K HN 0.205 nan 8.250 nan 0.000 0.531 178 L N 1.130 122.276 121.223 -0.129 0.000 2.472 178 L HA 0.056 4.405 4.340 0.014 0.000 0.260 178 L C 0.412 177.332 176.870 0.082 0.000 1.209 178 L CA -0.121 54.674 54.840 -0.076 0.000 0.817 178 L CB 0.881 42.755 42.059 -0.308 0.000 1.106 178 L HN -0.051 nan 8.230 nan 0.000 0.479 179 S N 1.840 117.701 115.700 0.268 0.000 3.919 179 S HA 0.540 5.018 4.470 0.014 0.000 0.245 179 S C -0.031 174.784 174.600 0.357 0.000 1.344 179 S CA -0.407 57.950 58.200 0.262 0.000 0.896 179 S CB -0.301 63.035 63.200 0.226 0.000 1.557 179 S HN 0.631 nan 8.310 nan 0.000 0.468 180 A N 1.857 124.807 122.820 0.216 0.000 2.608 180 A HA 0.726 5.054 4.320 0.014 0.000 0.292 180 A C -0.016 177.617 177.584 0.082 0.000 1.066 180 A CA -0.983 51.165 52.037 0.185 0.000 0.676 180 A CB 0.435 19.542 19.000 0.179 0.000 1.277 180 A HN 0.620 nan 8.150 nan 0.000 0.413 181 S N 0.503 116.237 115.700 0.057 0.000 2.573 181 S HA 0.192 4.670 4.470 0.014 0.000 0.277 181 S C 0.999 175.597 174.600 -0.004 0.000 1.346 181 S CA 0.540 58.753 58.200 0.022 0.000 1.034 181 S CB 0.906 64.115 63.200 0.015 0.000 0.879 181 S HN 0.962 nan 8.310 nan 0.000 0.528 182 K N 1.527 121.917 120.400 -0.018 0.000 2.063 182 K HA -0.192 4.136 4.320 0.014 0.000 0.208 182 K C 1.958 178.536 176.600 -0.036 0.000 1.048 182 K CA 1.894 58.157 56.287 -0.039 0.000 0.928 182 K CB -0.252 32.223 32.500 -0.043 0.000 0.713 182 K HN 0.819 nan 8.250 nan 0.000 0.442 183 E N 0.151 120.336 120.200 -0.025 0.000 2.058 183 E HA -0.193 4.166 4.350 0.014 0.000 0.194 183 E C 1.854 178.438 176.600 -0.026 0.000 0.997 183 E CA 1.314 57.699 56.400 -0.025 0.000 0.801 183 E CB -0.074 29.613 29.700 -0.022 0.000 0.746 183 E HN 0.364 nan 8.360 nan 0.000 0.450 184 N N 0.733 119.420 118.700 -0.021 0.000 2.244 184 N HA -0.134 4.614 4.740 0.014 0.000 0.183 184 N C 1.741 177.236 175.510 -0.026 0.000 1.016 184 N CA 0.874 53.911 53.050 -0.021 0.000 0.866 184 N CB -0.103 38.376 38.487 -0.013 0.000 0.980 184 N HN 0.278 nan 8.380 nan 0.000 0.430 185 Q N 0.478 120.255 119.800 -0.039 0.000 2.084 185 Q HA -0.011 4.337 4.340 0.014 0.000 0.202 185 Q C 2.151 178.131 176.000 -0.033 0.000 0.978 185 Q CA 0.880 56.647 55.803 -0.061 0.000 0.844 185 Q CB -0.130 28.547 28.738 -0.101 0.000 0.898 185 Q HN 0.339 nan 8.270 nan 0.000 0.426 186 L N 0.214 121.420 121.223 -0.029 0.000 2.083 186 L HA -0.204 4.145 4.340 0.014 0.000 0.209 186 L C 2.276 179.156 176.870 0.018 0.000 1.083 186 L CA 0.924 55.761 54.840 -0.006 0.000 0.752 186 L CB -0.343 41.705 42.059 -0.018 0.000 0.899 186 L HN 0.269 nan 8.230 nan 0.000 0.433 187 I N -1.008 119.561 120.570 -0.001 0.000 2.179 187 I HA -0.272 3.907 4.170 0.014 0.000 0.242 187 I C 2.413 178.546 176.117 0.026 0.000 1.088 187 I CA 1.142 62.442 61.300 -0.001 0.000 1.357 187 I CB -0.260 37.724 38.000 -0.026 0.000 1.051 187 I HN 0.000 nan 8.210 nan 0.000 0.409 188 V N 0.767 120.696 119.914 0.026 0.000 2.407 188 V HA -0.267 3.861 4.120 0.014 0.000 0.248 188 V C 2.398 178.540 176.094 0.080 0.000 1.055 188 V CA 1.710 64.035 62.300 0.042 0.000 1.049 188 V CB -0.685 31.150 31.823 0.021 0.000 0.662 188 V HN 0.374 nan 8.190 nan 0.000 0.455 189 K N -0.188 120.279 120.400 0.113 0.000 2.057 189 K HA -0.238 4.090 4.320 0.014 0.000 0.207 189 K C 2.249 179.002 176.600 0.255 0.000 1.049 189 K CA 1.743 58.167 56.287 0.229 0.000 0.931 189 K CB -0.165 32.475 32.500 0.232 0.000 0.714 189 K HN 0.519 nan 8.250 nan 0.000 0.440 190 E N 0.483 120.775 120.200 0.153 0.000 2.110 190 E HA -0.160 4.198 4.350 0.014 0.000 0.193 190 E C 1.773 178.399 176.600 0.045 0.000 0.988 190 E CA 0.842 57.301 56.400 0.099 0.000 0.804 190 E CB 0.003 29.743 29.700 0.067 0.000 0.745 190 E HN 0.317 nan 8.360 nan 0.000 0.458 191 A N 0.490 123.342 122.820 0.053 0.000 2.125 191 A HA -0.089 4.240 4.320 0.014 0.000 0.219 191 A C 1.922 179.511 177.584 0.009 0.000 1.156 191 A CA 0.738 52.798 52.037 0.038 0.000 0.671 191 A CB -0.254 18.781 19.000 0.057 0.000 0.794 191 A HN 0.276 nan 8.150 nan 0.000 0.459 192 L N -0.334 120.890 121.223 0.003 0.000 2.567 192 L HA 0.095 4.443 4.340 0.014 0.000 0.225 192 L C 0.138 176.902 176.870 -0.177 0.000 1.119 192 L CA -0.360 54.447 54.840 -0.054 0.000 0.871 192 L CB 0.215 42.246 42.059 -0.046 0.000 1.036 192 L HN 0.043 nan 8.230 nan 0.000 0.459 193 V N 1.010 120.764 119.914 -0.267 0.000 2.540 193 V HA -0.071 4.058 4.120 0.014 0.000 0.297 193 V C 1.385 177.365 176.094 -0.191 0.000 1.024 193 V CA 1.391 63.444 62.300 -0.411 0.000 1.105 193 V CB 0.872 32.479 31.823 -0.360 0.000 0.938 193 V HN 0.520 nan 8.190 nan 0.000 0.482 194 T N 0.520 114.980 114.554 -0.157 0.000 2.993 194 T HA 0.270 4.629 4.350 0.014 0.000 0.260 194 T C 0.187 174.887 174.700 0.000 0.000 0.939 194 T CA -0.048 62.033 62.100 -0.031 0.000 0.886 194 T CB 0.325 69.231 68.868 0.063 0.000 1.209 194 T HN 0.617 nan 8.240 nan 0.000 0.518 195 E N 0.380 120.566 120.200 -0.023 0.000 2.290 195 E HA 0.659 5.018 4.350 0.014 0.000 0.274 195 E C -1.845 174.765 176.600 0.018 0.000 0.889 195 E CA -0.940 55.481 56.400 0.035 0.000 0.760 195 E CB 1.991 31.763 29.700 0.119 0.000 1.206 195 E HN 0.392 nan 8.360 nan 0.000 0.419 196 A N 2.784 125.630 122.820 0.043 0.000 2.374 196 A HA 0.915 5.243 4.320 0.014 0.000 0.305 196 A C -1.228 176.406 177.584 0.083 0.000 1.053 196 A CA 0.004 52.068 52.037 0.046 0.000 0.726 196 A CB 1.637 20.640 19.000 0.006 0.000 1.229 196 A HN 0.691 nan 8.150 nan 0.000 0.431 197 A N 2.765 125.654 122.820 0.115 0.000 2.594 197 A HA 0.864 5.193 4.320 0.014 0.000 0.291 197 A C -2.453 175.193 177.584 0.104 0.000 1.105 197 A CA -1.305 50.796 52.037 0.108 0.000 0.694 197 A CB 0.398 19.479 19.000 0.134 0.000 1.291 197 A HN 0.430 nan 8.150 nan 0.000 0.410 198 P HA -0.082 nan 4.420 nan 0.000 0.215 198 P C 0.395 177.751 177.300 0.093 0.000 1.153 198 P CA 1.479 64.623 63.100 0.073 0.000 0.853 198 P CB 0.315 32.048 31.700 0.055 0.000 0.788 199 E N -2.911 117.361 120.200 0.119 0.000 2.685 199 E HA 0.199 4.557 4.350 0.014 0.000 0.208 199 E C -0.847 175.895 176.600 0.238 0.000 0.996 199 E CA -0.250 56.234 56.400 0.141 0.000 1.054 199 E CB 0.192 29.960 29.700 0.114 0.000 1.075 199 E HN 0.237 nan 8.360 nan 0.000 0.460 200 Y N 0.635 120.971 120.300 0.060 0.000 2.313 200 Y HA 0.352 4.910 4.550 0.013 0.000 0.320 200 Y C -2.042 173.896 175.900 0.064 0.000 1.171 200 Y CA -1.137 57.003 58.100 0.067 0.000 1.093 200 Y CB 1.148 39.636 38.460 0.047 0.000 1.224 200 Y HN 0.017 nan 8.280 nan 0.000 0.421 201 L N 6.791 127.893 121.223 -0.200 0.000 2.436 201 L HA 0.817 5.166 4.340 0.014 0.000 0.268 201 L C -1.815 174.918 176.870 -0.228 0.000 0.974 201 L CA -0.749 54.020 54.840 -0.119 0.000 0.826 201 L CB 2.054 44.125 42.059 0.021 0.000 1.291 201 L HN 0.389 nan 8.230 nan 0.000 0.406 202 V N 4.301 124.085 119.914 -0.216 0.000 2.448 202 V HA 0.511 4.639 4.120 0.014 0.000 0.295 202 V C -0.486 175.417 176.094 -0.319 0.000 1.025 202 V CA -0.640 61.542 62.300 -0.196 0.000 0.859 202 V CB 1.536 33.326 31.823 -0.056 0.000 0.988 202 V HN 0.662 nan 8.190 nan 0.000 0.431 203 H N 3.160 121.883 119.070 -0.578 0.000 2.459 203 H HA 0.741 5.304 4.556 0.011 0.000 0.332 203 H C -0.120 174.826 175.328 -0.637 0.000 1.094 203 H CA -0.200 55.397 56.048 -0.752 0.000 1.224 203 H CB 2.160 31.014 29.762 -1.512 0.000 1.449 203 H HN 0.796 nan 8.280 nan 0.000 0.484 204 S N 2.745 118.287 115.700 -0.264 0.000 2.587 204 S HA 0.546 5.024 4.470 0.014 0.000 0.269 204 S C -1.370 173.226 174.600 -0.007 0.000 1.154 204 S CA -1.100 56.990 58.200 -0.182 0.000 0.824 204 S CB 3.202 66.410 63.200 0.014 0.000 1.118 204 S HN 0.540 nan 8.310 nan 0.000 0.462 205 K N 0.991 121.426 120.400 0.058 0.000 2.561 205 K HA 0.594 4.923 4.320 0.014 0.000 0.254 205 K C -0.621 176.187 176.600 0.347 0.000 0.942 205 K CA 0.032 56.414 56.287 0.159 0.000 0.818 205 K CB 1.898 34.414 32.500 0.028 0.000 1.306 205 K HN 1.049 nan 8.250 nan 0.000 0.435 206 T N -0.197 114.587 114.554 0.385 0.000 2.902 206 T HA 0.855 5.214 4.350 0.014 0.000 0.280 206 T C 0.332 175.232 174.700 0.334 0.000 0.992 206 T CA -0.506 61.849 62.100 0.426 0.000 1.015 206 T CB 1.568 70.617 68.868 0.300 0.000 1.044 206 T HN 0.629 nan 8.240 nan 0.000 0.520 207 G N 0.023 109.083 108.800 0.433 0.000 2.733 207 G HA2 0.569 4.537 3.960 0.014 0.000 0.297 207 G HA3 0.569 4.537 3.960 0.014 0.000 0.297 207 G C -2.166 173.070 174.900 0.558 0.000 1.422 207 G CA -0.759 44.605 45.100 0.440 0.000 0.942 207 G HN 0.710 nan 8.290 nan 0.000 0.510 208 F N 2.115 122.237 119.950 0.287 0.000 2.653 208 F HA 0.490 5.025 4.527 0.014 0.000 0.327 208 F C 0.906 176.824 175.800 0.197 0.000 1.195 208 F CA -1.181 56.952 58.000 0.221 0.000 0.993 208 F CB 2.110 41.206 39.000 0.160 0.000 1.259 208 F HN 0.505 nan 8.300 nan 0.000 0.478 209 S N 3.123 118.770 115.700 -0.088 0.000 2.528 209 S HA 0.598 5.077 4.470 0.014 0.000 0.219 209 S C 0.849 175.157 174.600 -0.487 0.000 0.985 209 S CA 0.395 58.491 58.200 -0.174 0.000 0.914 209 S CB -0.459 62.742 63.200 0.002 0.000 0.776 209 S HN 1.896 nan 8.310 nan 0.000 0.526 210 G N 0.334 108.448 108.800 -1.143 0.000 2.353 210 G HA2 -0.006 3.963 3.960 0.014 0.000 0.615 210 G HA3 -0.006 3.963 3.960 0.014 0.000 0.615 210 G C 0.150 174.800 174.900 -0.416 0.000 1.280 210 G CA -0.190 44.355 45.100 -0.925 0.000 1.000 210 G HN 1.048 nan 8.290 nan 0.000 0.516 211 V N -1.258 118.608 119.914 -0.079 0.000 3.650 211 V HA 0.565 4.693 4.120 0.014 0.000 0.271 211 V C 2.225 178.343 176.094 0.040 0.000 1.281 211 V CA 1.601 63.954 62.300 0.089 0.000 1.120 211 V CB -0.608 31.296 31.823 0.135 0.000 0.856 211 V HN 2.915 nan 8.190 nan 0.000 0.443 212 G N 1.854 110.651 108.800 -0.006 0.000 2.651 212 G HA2 -0.305 3.663 3.960 0.014 0.000 0.315 212 G HA3 -0.305 3.663 3.960 0.014 0.000 0.315 212 G C 0.340 175.249 174.900 0.016 0.000 1.258 212 G CA 1.852 46.955 45.100 0.003 0.000 1.002 212 G HN 1.597 nan 8.290 nan 0.000 0.551 213 T N -3.712 110.855 114.554 0.022 0.000 2.831 213 T HA 0.701 5.059 4.350 0.014 0.000 0.287 213 T C 0.888 175.605 174.700 0.028 0.000 1.070 213 T CA 0.640 62.754 62.100 0.024 0.000 1.010 213 T CB 2.124 71.003 68.868 0.018 0.000 1.264 213 T HN 0.759 nan 8.240 nan 0.000 0.532 214 E N 0.183 120.398 120.200 0.025 0.000 2.153 214 E HA -0.144 4.214 4.350 0.014 0.000 0.194 214 E C 1.979 178.594 176.600 0.025 0.000 0.988 214 E CA 1.594 58.009 56.400 0.026 0.000 0.811 214 E CB -0.120 29.593 29.700 0.022 0.000 0.746 214 E HN 0.693 nan 8.360 nan 0.000 0.466 215 S N -0.351 115.362 115.700 0.022 0.000 2.406 215 S HA 0.028 4.506 4.470 0.014 0.000 0.224 215 S C 0.931 175.547 174.600 0.026 0.000 1.030 215 S CA 0.184 58.397 58.200 0.021 0.000 0.958 215 S CB 0.172 63.383 63.200 0.017 0.000 0.811 215 S HN 0.100 nan 8.310 nan 0.000 0.489 216 N N 2.884 121.601 118.700 0.027 0.000 2.790 216 N HA 0.357 5.105 4.740 0.014 0.000 0.256 216 N C -3.139 172.393 175.510 0.037 0.000 1.409 216 N CA -1.013 52.057 53.050 0.033 0.000 0.799 216 N CB 1.822 40.326 38.487 0.028 0.000 1.170 216 N HN 0.343 nan 8.380 nan 0.000 0.507 217 P HA 0.099 nan 4.420 nan 0.000 0.272 217 P C 0.725 178.053 177.300 0.048 0.000 1.240 217 P CA 0.038 63.165 63.100 0.045 0.000 0.791 217 P CB 0.951 32.678 31.700 0.044 0.000 0.978 218 G N -0.326 108.503 108.800 0.049 0.000 2.553 218 G HA2 0.432 4.401 3.960 0.014 0.000 0.278 218 G HA3 0.432 4.401 3.960 0.014 0.000 0.278 218 G C -0.865 174.062 174.900 0.045 0.000 1.349 218 G CA -0.382 44.742 45.100 0.039 0.000 1.037 218 G HN 0.500 nan 8.290 nan 0.000 0.508 219 V N -1.002 118.942 119.914 0.050 0.000 2.823 219 V HA 0.816 4.944 4.120 0.014 0.000 0.312 219 V C -0.284 175.887 176.094 0.128 0.000 1.072 219 V CA -0.230 62.042 62.300 -0.046 0.000 0.937 219 V CB 1.677 33.388 31.823 -0.186 0.000 1.013 219 V HN 1.330 nan 8.190 nan 0.000 0.430 220 A N 5.019 127.872 122.820 0.056 0.000 2.401 220 A HA 0.921 5.250 4.320 0.014 0.000 0.310 220 A C -1.763 175.899 177.584 0.131 0.000 1.075 220 A CA -0.584 51.601 52.037 0.248 0.000 0.746 220 A CB 1.251 20.393 19.000 0.238 0.000 1.277 220 A HN 0.904 nan 8.150 nan 0.000 0.425 221 W N -0.143 121.338 121.300 0.303 0.000 2.950 221 W HA 0.650 5.319 4.660 0.015 0.000 0.340 221 W C -1.146 175.683 176.519 0.518 0.000 1.139 221 W CA 0.031 57.596 57.345 0.368 0.000 1.188 221 W CB 1.868 31.506 29.460 0.298 0.000 1.426 221 W HN 0.728 nan 8.180 nan 0.000 0.531 222 W N 4.237 125.955 121.300 0.696 0.000 2.968 222 W HA 0.616 5.284 4.660 0.013 0.000 0.337 222 W C -1.620 175.295 176.519 0.660 0.000 1.060 222 W CA -1.506 56.171 57.345 0.553 0.000 1.240 222 W CB 1.009 30.717 29.460 0.414 0.000 1.370 222 W HN 0.304 nan 8.180 nan 0.000 0.459 223 V N 4.504 124.501 119.914 0.138 0.000 2.876 223 V HA 1.087 5.216 4.120 0.014 0.000 0.312 223 V C -0.132 175.482 176.094 -0.799 0.000 1.085 223 V CA -0.073 62.094 62.300 -0.222 0.000 0.945 223 V CB 1.231 33.035 31.823 -0.031 0.000 1.017 223 V HN 1.288 nan 8.190 nan 0.000 0.428 224 G N 2.158 110.139 108.800 -1.365 0.000 2.367 224 G HA2 0.488 4.456 3.960 0.014 0.000 0.272 224 G HA3 0.488 4.456 3.960 0.014 0.000 0.272 224 G C -1.855 172.578 174.900 -0.778 0.000 1.271 224 G CA -0.039 44.451 45.100 -1.017 0.000 0.893 224 G HN 2.232 nan 8.290 nan 0.000 0.485 225 W N -0.762 120.288 121.300 -0.417 0.000 3.118 225 W HA 0.781 5.447 4.660 0.009 0.000 0.328 225 W C -1.431 175.077 176.519 -0.019 0.000 1.239 225 W CA -1.464 55.752 57.345 -0.215 0.000 1.176 225 W CB 1.368 30.590 29.460 -0.397 0.000 1.433 225 W HN 0.544 nan 8.180 nan 0.000 0.562 226 V N 2.285 122.318 119.914 0.199 0.000 2.487 226 V HA 0.346 4.474 4.120 0.014 0.000 0.298 226 V C -0.555 175.584 176.094 0.075 0.000 1.028 226 V CA -0.956 61.371 62.300 0.045 0.000 0.860 226 V CB 1.409 33.247 31.823 0.024 0.000 0.991 226 V HN 0.632 nan 8.190 nan 0.000 0.427 227 E N 3.781 123.985 120.200 0.007 0.000 2.092 227 E HA 0.402 4.760 4.350 0.014 0.000 0.271 227 E C -0.586 176.019 176.600 0.008 0.000 0.919 227 E CA -0.491 55.941 56.400 0.054 0.000 0.760 227 E CB 1.784 31.574 29.700 0.150 0.000 1.106 227 E HN 0.515 nan 8.360 nan 0.000 0.408 228 K N 4.269 124.747 120.400 0.129 0.000 2.450 228 K HA 0.147 4.475 4.320 0.014 0.000 0.257 228 K C -0.162 176.551 176.600 0.189 0.000 0.953 228 K CA -0.157 56.281 56.287 0.252 0.000 0.844 228 K CB 0.785 33.526 32.500 0.402 0.000 1.103 228 K HN 0.549 nan 8.250 nan 0.000 0.429 229 E N 0.483 120.784 120.200 0.167 0.000 3.357 229 E HA -0.355 4.003 4.350 0.014 0.000 0.416 229 E C 0.143 176.793 176.600 0.084 0.000 1.565 229 E CA 2.446 58.915 56.400 0.114 0.000 1.422 229 E CB -1.048 28.716 29.700 0.106 0.000 1.536 229 E HN 0.808 nan 8.360 nan 0.000 0.459 230 T N -0.928 113.662 114.554 0.061 0.000 3.176 230 T HA 0.376 4.735 4.350 0.014 0.000 0.263 230 T C -0.080 174.616 174.700 -0.005 0.000 1.021 230 T CA 0.155 62.276 62.100 0.034 0.000 0.905 230 T CB 0.429 69.313 68.868 0.027 0.000 1.057 230 T HN 0.213 nan 8.240 nan 0.000 0.558 231 E N 0.801 120.989 120.200 -0.020 0.000 2.235 231 E HA 0.666 5.025 4.350 0.014 0.000 0.265 231 E C -1.379 175.070 176.600 -0.251 0.000 0.940 231 E CA -1.068 55.235 56.400 -0.161 0.000 0.819 231 E CB 2.103 31.699 29.700 -0.172 0.000 1.206 231 E HN 0.097 nan 8.360 nan 0.000 0.409 232 V N 3.961 123.573 119.914 -0.504 0.000 2.789 232 V HA 0.600 4.728 4.120 0.014 0.000 0.311 232 V C -1.815 173.763 176.094 -0.860 0.000 1.073 232 V CA -0.490 61.457 62.300 -0.588 0.000 0.921 232 V CB 1.133 32.486 31.823 -0.784 0.000 1.009 232 V HN 0.673 nan 8.190 nan 0.000 0.426 233 Y N 5.291 125.332 120.300 -0.432 0.000 2.391 233 Y HA 0.654 5.212 4.550 0.013 0.000 0.341 233 Y C -0.464 175.210 175.900 -0.376 0.000 0.965 233 Y CA -0.759 57.166 58.100 -0.293 0.000 1.067 233 Y CB 1.910 40.353 38.460 -0.027 0.000 1.199 233 Y HN 0.563 nan 8.280 nan 0.000 0.450 234 F N 4.395 124.443 119.950 0.164 0.000 2.422 234 F HA 0.629 5.164 4.527 0.014 0.000 0.333 234 F C -0.313 175.586 175.800 0.164 0.000 1.095 234 F CA -0.964 57.093 58.000 0.095 0.000 1.038 234 F CB 1.049 40.018 39.000 -0.051 0.000 1.156 234 F HN 0.366 nan 8.300 nan 0.000 0.483 235 F N 0.720 120.798 119.950 0.214 0.000 2.626 235 F HA 0.950 5.484 4.527 0.013 0.000 0.311 235 F C -1.390 174.491 175.800 0.135 0.000 1.088 235 F CA -1.636 56.401 58.000 0.062 0.000 0.949 235 F CB 1.473 40.521 39.000 0.081 0.000 1.322 235 F HN 0.594 nan 8.300 nan 0.000 0.461 236 A N 2.302 125.354 122.820 0.387 0.000 2.488 236 A HA 0.728 5.057 4.320 0.014 0.000 0.295 236 A C -2.452 175.556 177.584 0.707 0.000 1.045 236 A CA -0.491 51.846 52.037 0.500 0.000 0.703 236 A CB 1.076 20.300 19.000 0.374 0.000 1.271 236 A HN 1.063 nan 8.150 nan 0.000 0.400 237 F N 3.073 123.438 119.950 0.692 0.000 2.547 237 F HA 0.682 5.217 4.527 0.014 0.000 0.316 237 F C -0.477 175.514 175.800 0.319 0.000 1.121 237 F CA -0.373 57.978 58.000 0.586 0.000 0.911 237 F CB 1.921 41.279 39.000 0.595 0.000 1.179 237 F HN 0.816 nan 8.300 nan 0.000 0.443 238 N N 5.223 123.481 118.700 -0.735 0.000 2.416 238 N HA 0.742 5.490 4.740 0.014 0.000 0.276 238 N C -1.623 173.289 175.510 -0.997 0.000 1.261 238 N CA -0.914 51.581 53.050 -0.925 0.000 0.790 238 N CB 2.054 39.614 38.487 -1.544 0.000 1.554 238 N HN 0.704 nan 8.380 nan 0.000 0.481 239 M N -1.489 117.727 119.600 -0.639 0.000 2.465 239 M HA 0.567 5.055 4.480 0.014 0.000 0.284 239 M C -1.943 174.198 176.300 -0.265 0.000 1.212 239 M CA -0.875 54.213 55.300 -0.352 0.000 0.910 239 M CB 2.099 34.676 32.600 -0.038 0.000 1.725 239 M HN 0.179 nan 8.290 nan 0.000 0.477 240 D N 2.716 123.011 120.400 -0.175 0.000 2.389 240 D HA 0.553 5.202 4.640 0.014 0.000 0.247 240 D C -0.968 175.335 176.300 0.004 0.000 1.128 240 D CA 0.351 54.301 54.000 -0.083 0.000 0.884 240 D CB 1.776 42.556 40.800 -0.034 0.000 1.194 240 D HN 0.715 nan 8.370 nan 0.000 0.441 241 I N 1.152 121.752 120.570 0.051 0.000 2.610 241 I HA 0.125 4.303 4.170 0.014 0.000 0.289 241 I C -1.042 175.150 176.117 0.125 0.000 1.163 241 I CA -0.571 60.791 61.300 0.103 0.000 1.044 241 I CB 1.819 39.918 38.000 0.165 0.000 1.251 241 I HN 0.182 nan 8.210 nan 0.000 0.424 242 D N 4.744 125.202 120.400 0.097 0.000 2.513 242 D HA 0.202 4.851 4.640 0.014 0.000 0.222 242 D C -0.483 175.871 176.300 0.090 0.000 1.210 242 D CA -0.047 54.006 54.000 0.090 0.000 0.825 242 D CB 0.257 41.092 40.800 0.058 0.000 1.037 242 D HN 0.317 nan 8.370 nan 0.000 0.506 243 N N 0.749 119.504 118.700 0.092 0.000 2.425 243 N HA 0.048 4.796 4.740 0.014 0.000 0.289 243 N C -0.051 175.483 175.510 0.040 0.000 1.074 243 N CA -0.196 52.892 53.050 0.064 0.000 0.905 243 N CB 2.181 40.686 38.487 0.031 0.000 1.586 243 N HN -0.024 nan 8.380 nan 0.000 0.490 244 E N 1.028 121.254 120.200 0.043 0.000 2.265 244 E HA -0.150 4.208 4.350 0.014 0.000 0.196 244 E C 1.336 177.868 176.600 -0.113 0.000 0.996 244 E CA 1.422 57.787 56.400 -0.058 0.000 0.832 244 E CB 0.287 29.993 29.700 0.009 0.000 0.756 244 E HN 0.636 nan 8.360 nan 0.000 0.491 245 S N -0.019 115.644 115.700 -0.062 0.000 2.474 245 S HA -0.063 4.415 4.470 0.014 0.000 0.235 245 S C 1.530 176.078 174.600 -0.086 0.000 0.997 245 S CA 0.501 58.659 58.200 -0.071 0.000 0.949 245 S CB 0.021 63.194 63.200 -0.045 0.000 0.766 245 S HN 0.124 nan 8.310 nan 0.000 0.517 246 K N 0.802 121.153 120.400 -0.082 0.000 2.444 246 K HA 0.275 4.603 4.320 0.014 0.000 0.193 246 K C 1.685 178.212 176.600 -0.121 0.000 1.024 246 K CA -0.097 56.142 56.287 -0.080 0.000 1.077 246 K CB -0.299 32.180 32.500 -0.035 0.000 0.833 246 K HN 0.400 nan 8.250 nan 0.000 0.517 247 L N 1.782 122.890 121.223 -0.192 0.000 2.021 247 L HA -0.194 4.154 4.340 0.014 0.000 0.215 247 L C -0.705 176.045 176.870 -0.199 0.000 1.074 247 L CA 1.927 56.613 54.840 -0.255 0.000 0.760 247 L CB -1.289 40.538 42.059 -0.386 0.000 0.889 247 L HN 0.096 nan 8.230 nan 0.000 0.433 248 P HA -0.145 nan 4.420 nan 0.000 0.226 248 P C 1.794 178.944 177.300 -0.250 0.000 1.153 248 P CA 1.092 64.060 63.100 -0.221 0.000 0.777 248 P CB -0.032 31.550 31.700 -0.197 0.000 0.794 249 L N 0.340 121.441 121.223 -0.202 0.000 2.265 249 L HA -0.133 4.216 4.340 0.014 0.000 0.215 249 L C 2.897 179.580 176.870 -0.313 0.000 1.117 249 L CA 1.236 55.937 54.840 -0.232 0.000 0.782 249 L CB -0.874 41.105 42.059 -0.135 0.000 0.914 249 L HN 0.039 nan 8.230 nan 0.000 0.441 250 R N 0.568 120.954 120.500 -0.189 0.000 2.159 250 R HA -0.188 4.161 4.340 0.014 0.000 0.237 250 R C 1.742 177.802 176.300 -0.399 0.000 1.131 250 R CA 1.457 57.496 56.100 -0.102 0.000 0.982 250 R CB -0.224 30.152 30.300 0.126 0.000 0.868 250 R HN 0.355 nan 8.270 nan 0.000 0.453 251 K N 0.349 120.413 120.400 -0.560 0.000 2.329 251 K HA 0.060 4.389 4.320 0.014 0.000 0.198 251 K C 2.227 178.402 176.600 -0.709 0.000 1.085 251 K CA 0.779 56.539 56.287 -0.877 0.000 0.961 251 K CB 0.486 32.344 32.500 -1.069 0.000 0.971 251 K HN 0.247 nan 8.250 nan 0.000 0.502 252 S N 1.186 116.555 115.700 -0.550 0.000 2.406 252 S HA -0.061 4.418 4.470 0.014 0.000 0.228 252 S C 2.025 176.318 174.600 -0.512 0.000 1.020 252 S CA 0.679 58.606 58.200 -0.455 0.000 0.965 252 S CB -0.380 62.616 63.200 -0.340 0.000 0.798 252 S HN 0.136 nan 8.310 nan 0.000 0.488 253 I N 2.633 122.812 120.570 -0.652 0.000 2.163 253 I HA -0.039 4.140 4.170 0.014 0.000 0.240 253 I C -0.647 174.942 176.117 -0.880 0.000 1.081 253 I CA 0.891 61.735 61.300 -0.760 0.000 1.353 253 I CB -1.163 36.299 38.000 -0.897 0.000 1.054 253 I HN 0.268 nan 8.210 nan 0.000 0.407 254 P HA -0.130 nan 4.420 nan 0.000 0.215 254 P C 1.631 178.472 177.300 -0.766 0.000 1.153 254 P CA 1.663 64.053 63.100 -1.184 0.000 0.853 254 P CB -0.297 30.884 31.700 -0.863 0.000 0.788 255 T N 0.174 114.440 114.554 -0.481 0.000 2.684 255 T HA -0.156 4.203 4.350 0.014 0.000 0.267 255 T C 1.773 176.272 174.700 -0.335 0.000 1.036 255 T CA 1.686 63.594 62.100 -0.321 0.000 1.148 255 T CB -0.537 68.164 68.868 -0.278 0.000 0.863 255 T HN 0.207 nan 8.240 nan 0.000 0.436 256 K N 0.421 120.595 120.400 -0.375 0.000 2.097 256 K HA 0.079 4.407 4.320 0.014 0.000 0.206 256 K C 2.152 178.555 176.600 -0.329 0.000 1.049 256 K CA 0.942 57.044 56.287 -0.307 0.000 0.933 256 K CB -0.241 32.088 32.500 -0.285 0.000 0.717 256 K HN 0.340 nan 8.250 nan 0.000 0.442 257 I N 0.451 120.728 120.570 -0.489 0.000 2.202 257 I HA -0.302 3.876 4.170 0.014 0.000 0.242 257 I C 2.346 178.214 176.117 -0.415 0.000 1.091 257 I CA 1.292 62.252 61.300 -0.566 0.000 1.368 257 I CB -0.209 37.232 38.000 -0.933 0.000 1.058 257 I HN 0.201 nan 8.210 nan 0.000 0.410 258 M N 0.125 119.497 119.600 -0.380 0.000 2.086 258 M HA -0.232 4.257 4.480 0.014 0.000 0.261 258 M C 2.207 178.402 176.300 -0.176 0.000 1.067 258 M CA 1.884 57.044 55.300 -0.234 0.000 1.116 258 M CB -0.471 31.997 32.600 -0.219 0.000 1.348 258 M HN 0.185 nan 8.290 nan 0.000 0.407 259 E N 0.155 120.251 120.200 -0.174 0.000 2.085 259 E HA -0.196 4.163 4.350 0.014 0.000 0.194 259 E C 2.002 178.546 176.600 -0.092 0.000 0.994 259 E CA 1.812 58.136 56.400 -0.126 0.000 0.801 259 E CB -0.205 29.417 29.700 -0.131 0.000 0.743 259 E HN 0.559 nan 8.360 nan 0.000 0.453 260 S N 0.903 116.546 115.700 -0.095 0.000 2.442 260 S HA -0.142 4.336 4.470 0.014 0.000 0.236 260 S C 1.525 176.133 174.600 0.013 0.000 1.007 260 S CA 0.884 59.065 58.200 -0.031 0.000 0.965 260 S CB -0.034 63.161 63.200 -0.008 0.000 0.773 260 S HN 0.156 nan 8.310 nan 0.000 0.504 261 E N 0.679 120.877 120.200 -0.003 0.000 2.465 261 E HA 0.240 4.599 4.350 0.014 0.000 0.191 261 E C 1.266 177.867 176.600 0.003 0.000 1.053 261 E CA 0.487 56.913 56.400 0.043 0.000 0.869 261 E CB 0.158 29.905 29.700 0.077 0.000 0.977 261 E HN 0.730 nan 8.360 nan 0.000 0.483 262 G N 1.834 110.619 108.800 -0.025 0.000 2.157 262 G HA2 -0.266 3.703 3.960 0.014 0.000 0.239 262 G HA3 -0.266 3.703 3.960 0.014 0.000 0.239 262 G C 0.327 175.204 174.900 -0.038 0.000 0.982 262 G CA -0.108 44.981 45.100 -0.019 0.000 0.650 262 G HN 0.271 nan 8.290 nan 0.000 0.527 263 I N 1.331 121.845 120.570 -0.093 0.000 2.276 263 I HA 0.651 4.829 4.170 0.014 0.000 0.290 263 I C 0.315 176.435 176.117 0.004 0.000 1.109 263 I CA -0.345 60.905 61.300 -0.083 0.000 1.229 263 I CB 0.601 38.410 38.000 -0.318 0.000 1.452 263 I HN 0.240 nan 8.210 nan 0.000 0.497 264 I N 3.206 123.763 120.570 -0.022 0.000 2.908 264 I HA 0.551 4.729 4.170 0.014 0.000 0.300 264 I C 0.318 176.031 176.117 -0.673 0.000 1.385 264 I CA -0.515 60.632 61.300 -0.255 0.000 1.004 264 I CB 2.026 39.916 38.000 -0.184 0.000 1.309 264 I HN 0.491 nan 8.210 nan 0.000 0.449 265 G N 0.000 108.057 108.800 -1.239 0.000 5.446 265 G HA2 0.000 3.968 3.960 0.014 0.000 0.244 265 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 265 G CA 0.000 44.422 45.100 -1.130 0.000 0.502 265 G HN 0.000 nan 8.290 nan 0.000 0.925