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 2p4z_1_B DATA FIRST_RESID 9 DATA SEQUENCE HHGSVEVQVL IENVVFARNF VAEHGLSLLL KKGNKEIVVD TGQSENFIKN DATA SEQUENCE CGLMGIDVGR IKKVVLTHGH YDHIGGLKGL LERNPEVKIY THKEILNKKY DATA SEQUENCE AMRKGGQFEE IGFDLSFYEK YKNNFVLIDK DAEIEEGFYV ITNTDITYDN DATA SEQUENCE EFTTKNFFVE KEGKRIPDKF LDEVFVVVKE EDGINVVTGc SHAGILNILE DATA SEQUENCE TARNRFGVSY IKSLIGGFHL RGMEEEKVKD IARKIEEYGV KKVLTGHcTG DATA SEQUENCE IDEYGFLKSV LKDKISYLTT SSSIVV 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 9 H HA 0.000 nan 4.556 nan 0.000 0.296 9 H C 0.000 175.178 175.328 -0.250 0.000 0.993 9 H CA 0.000 55.949 56.048 -0.166 0.000 1.023 9 H CB 0.000 29.723 29.762 -0.065 0.000 1.292 10 H N 2.712 121.533 119.070 -0.414 0.000 2.586 10 H HA 0.244 4.801 4.556 0.001 0.000 0.273 10 H C 1.071 176.135 175.328 -0.440 0.000 0.997 10 H CA 0.658 56.514 56.048 -0.319 0.000 1.177 10 H CB 0.652 30.321 29.762 -0.155 0.000 1.471 10 H HN 0.656 nan 8.280 nan 0.000 0.538 11 G N 0.979 109.246 108.800 -0.888 0.000 2.398 11 G HA2 0.107 4.068 3.960 0.001 0.000 0.246 11 G HA3 0.107 4.068 3.960 0.001 0.000 0.246 11 G C 0.343 175.203 174.900 -0.067 0.000 1.289 11 G CA -0.156 44.701 45.100 -0.405 0.000 0.869 11 G HN 0.193 nan 8.290 nan 0.000 0.543 12 S N 0.628 116.342 115.700 0.023 0.000 2.593 12 S HA 0.156 4.627 4.470 0.001 0.000 0.269 12 S C 0.797 175.457 174.600 0.099 0.000 1.334 12 S CA -0.567 57.666 58.200 0.055 0.000 1.015 12 S CB 1.097 64.318 63.200 0.034 0.000 0.912 12 S HN 0.886 nan 8.310 nan 0.000 0.541 13 V N 3.247 123.200 119.914 0.065 0.000 2.788 13 V HA 0.214 4.335 4.120 0.001 0.000 0.307 13 V C 0.124 176.256 176.094 0.063 0.000 1.069 13 V CA 0.686 63.020 62.300 0.057 0.000 1.173 13 V CB 0.276 32.095 31.823 -0.007 0.000 0.925 13 V HN 0.959 nan 8.190 nan 0.000 0.492 14 E N 5.280 125.526 120.200 0.076 0.000 2.256 14 E HA 0.645 4.996 4.350 0.001 0.000 0.267 14 E C -1.519 175.118 176.600 0.062 0.000 0.892 14 E CA -0.906 55.532 56.400 0.063 0.000 0.775 14 E CB 2.203 31.941 29.700 0.064 0.000 1.207 14 E HN 0.603 nan 8.360 nan 0.000 0.420 15 V N 2.651 122.592 119.914 0.046 0.000 2.448 15 V HA 0.342 4.463 4.120 0.001 0.000 0.295 15 V C -1.290 174.822 176.094 0.031 0.000 1.025 15 V CA -0.348 61.977 62.300 0.042 0.000 0.859 15 V CB 1.546 33.386 31.823 0.030 0.000 0.988 15 V HN 0.821 nan 8.190 nan 0.000 0.431 16 Q N 4.752 124.574 119.800 0.037 0.000 2.325 16 Q HA 0.532 4.873 4.340 0.001 0.000 0.262 16 Q C -0.973 175.045 176.000 0.030 0.000 0.968 16 Q CA -0.729 55.094 55.803 0.032 0.000 0.877 16 Q CB 2.402 31.168 28.738 0.047 0.000 1.253 16 Q HN 0.720 nan 8.270 nan 0.000 0.448 17 V N 5.467 125.388 119.914 0.012 0.000 2.356 17 V HA 0.033 4.154 4.120 0.001 0.000 0.258 17 V C 1.183 177.301 176.094 0.041 0.000 1.065 17 V CA 0.216 62.520 62.300 0.006 0.000 0.935 17 V CB -0.000 31.813 31.823 -0.016 0.000 1.061 17 V HN 0.809 nan 8.190 nan 0.000 0.484 18 L N 4.646 125.916 121.223 0.079 0.000 2.131 18 L HA 0.320 4.661 4.340 0.001 0.000 0.206 18 L C 0.677 177.655 176.870 0.179 0.000 1.087 18 L CA 1.321 56.263 54.840 0.171 0.000 0.767 18 L CB 0.060 42.291 42.059 0.285 0.000 0.917 18 L HN 0.490 nan 8.230 nan 0.000 0.441 19 I N -1.332 119.290 120.570 0.087 0.000 2.908 19 I HA 0.321 4.492 4.170 0.001 0.000 0.300 19 I C -1.317 174.775 176.117 -0.041 0.000 1.385 19 I CA -0.414 60.918 61.300 0.053 0.000 1.004 19 I CB 2.614 40.663 38.000 0.082 0.000 1.309 19 I HN -0.094 nan 8.210 nan 0.000 0.449 20 E N 3.317 123.503 120.200 -0.023 0.000 2.442 20 E HA 0.282 4.633 4.350 0.001 0.000 0.278 20 E C -0.881 175.736 176.600 0.029 0.000 1.082 20 E CA -0.377 55.999 56.400 -0.040 0.000 0.861 20 E CB 1.535 31.228 29.700 -0.012 0.000 1.462 20 E HN 0.677 nan 8.360 nan 0.000 0.458 21 N N -0.778 117.979 118.700 0.094 0.000 2.453 21 N HA 0.019 4.760 4.740 0.001 0.000 0.183 21 N C 0.030 175.580 175.510 0.067 0.000 1.041 21 N CA 0.696 53.823 53.050 0.127 0.000 0.900 21 N CB 0.191 38.804 38.487 0.211 0.000 0.961 21 N HN 0.058 nan 8.380 nan 0.000 0.443 22 V N 0.010 119.963 119.914 0.066 0.000 2.656 22 V HA 0.551 4.672 4.120 0.001 0.000 0.307 22 V C -0.628 175.435 176.094 -0.053 0.000 1.051 22 V CA -0.928 61.349 62.300 -0.039 0.000 0.893 22 V CB 2.346 34.134 31.823 -0.057 0.000 0.999 22 V HN -0.264 nan 8.190 nan 0.000 0.426 23 V N 4.144 123.933 119.914 -0.209 0.000 2.888 23 V HA 0.611 4.732 4.120 0.001 0.000 0.309 23 V C -1.015 174.848 176.094 -0.385 0.000 1.114 23 V CA -0.070 62.140 62.300 -0.150 0.000 0.940 23 V CB 2.349 34.147 31.823 -0.042 0.000 1.021 23 V HN 0.777 nan 8.190 nan 0.000 0.426 24 F N 3.327 123.251 119.950 -0.043 0.000 2.834 24 F HA 0.580 5.107 4.527 0.001 0.000 0.332 24 F C 1.162 176.956 175.800 -0.011 0.000 1.056 24 F CA 0.446 58.426 58.000 -0.035 0.000 1.178 24 F CB 0.476 39.442 39.000 -0.057 0.000 1.037 24 F HN 0.578 nan 8.300 nan 0.000 0.580 25 A N 1.536 124.430 122.820 0.123 0.000 2.401 25 A HA 0.405 4.725 4.320 0.001 0.000 0.259 25 A C 0.468 178.204 177.584 0.254 0.000 1.103 25 A CA -0.399 51.709 52.037 0.118 0.000 0.789 25 A CB 0.197 19.130 19.000 -0.112 0.000 1.035 25 A HN 0.305 nan 8.150 nan 0.000 0.491 26 R N 1.692 122.326 120.500 0.223 0.000 2.640 26 R HA 0.038 4.378 4.340 0.001 0.000 0.270 26 R C 0.495 176.923 176.300 0.214 0.000 1.024 26 R CA 1.258 57.463 56.100 0.176 0.000 1.085 26 R CB -0.246 30.123 30.300 0.115 0.000 0.963 26 R HN 1.014 nan 8.270 nan 0.000 0.426 27 N N 0.019 118.773 118.700 0.091 0.000 2.951 27 N HA -0.276 4.465 4.740 0.001 0.000 0.218 27 N C -0.708 174.736 175.510 -0.109 0.000 0.858 27 N CA 1.292 54.321 53.050 -0.036 0.000 1.050 27 N CB -1.051 37.360 38.487 -0.126 0.000 1.012 27 N HN 0.289 nan 8.380 nan 0.000 0.611 28 F N 0.508 120.459 119.950 0.001 0.000 2.378 28 F HA 0.577 5.105 4.527 0.001 0.000 0.319 28 F C 0.804 176.599 175.800 -0.008 0.000 1.155 28 F CA -0.441 57.559 58.000 0.001 0.000 1.157 28 F CB 0.903 39.911 39.000 0.013 0.000 1.252 28 F HN -0.233 nan 8.300 nan 0.000 0.550 29 V N 1.125 121.153 119.914 0.190 0.000 2.876 29 V HA 0.854 4.974 4.120 0.001 0.000 0.312 29 V C -0.864 175.290 176.094 0.101 0.000 1.085 29 V CA -0.589 61.770 62.300 0.097 0.000 0.945 29 V CB 1.818 33.667 31.823 0.044 0.000 1.017 29 V HN 0.920 nan 8.190 nan 0.000 0.428 30 A N 4.586 127.440 122.820 0.056 0.000 2.350 30 A HA 1.037 5.358 4.320 0.001 0.000 0.318 30 A C -0.702 176.909 177.584 0.046 0.000 1.132 30 A CA -0.368 51.696 52.037 0.044 0.000 0.811 30 A CB 1.704 20.712 19.000 0.013 0.000 1.313 30 A HN 1.051 nan 8.150 nan 0.000 0.454 31 E N 0.161 120.392 120.200 0.053 0.000 2.409 31 E HA 0.186 4.537 4.350 0.001 0.000 0.280 31 E C -1.353 175.308 176.600 0.103 0.000 1.079 31 E CA -0.796 55.651 56.400 0.078 0.000 0.840 31 E CB 0.552 30.292 29.700 0.067 0.000 1.309 31 E HN 0.763 nan 8.360 nan 0.000 0.447 32 H N 0.625 119.734 119.070 0.065 0.000 3.026 32 H HA 0.426 4.983 4.556 0.001 0.000 0.289 32 H C -0.200 175.132 175.328 0.008 0.000 1.022 32 H CA 1.693 57.802 56.048 0.101 0.000 1.477 32 H CB 0.260 30.108 29.762 0.143 0.000 1.510 32 H HN 0.796 nan 8.280 nan 0.000 0.535 33 G N 3.444 111.962 108.800 -0.470 0.000 2.356 33 G HA2 0.262 4.223 3.960 0.001 0.000 0.300 33 G HA3 0.262 4.223 3.960 0.001 0.000 0.300 33 G C -2.491 171.836 174.900 -0.955 0.000 1.331 33 G CA -0.746 43.876 45.100 -0.797 0.000 0.905 33 G HN 0.635 nan 8.290 nan 0.000 0.587 34 L N 0.049 120.719 121.223 -0.921 0.000 2.513 34 L HA 0.885 5.225 4.340 0.001 0.000 0.261 34 L C -0.543 176.085 176.870 -0.402 0.000 0.945 34 L CA -0.342 54.137 54.840 -0.601 0.000 0.848 34 L CB 2.243 43.948 42.059 -0.591 0.000 1.334 34 L HN 1.184 nan 8.230 nan 0.000 0.407 35 S N 4.830 120.371 115.700 -0.264 0.000 2.619 35 S HA 0.838 5.309 4.470 0.001 0.000 0.280 35 S C -1.622 172.920 174.600 -0.098 0.000 1.150 35 S CA -0.485 57.572 58.200 -0.239 0.000 0.978 35 S CB 0.728 63.687 63.200 -0.402 0.000 1.041 35 S HN 0.589 nan 8.310 nan 0.000 0.485 36 L N 3.978 125.164 121.223 -0.061 0.000 2.362 36 L HA 0.676 5.017 4.340 0.001 0.000 0.271 36 L C -1.001 175.884 176.870 0.026 0.000 1.002 36 L CA -1.047 53.791 54.840 -0.005 0.000 0.818 36 L CB 1.928 43.988 42.059 0.002 0.000 1.298 36 L HN 0.546 nan 8.230 nan 0.000 0.420 37 L N 4.059 125.311 121.223 0.049 0.000 2.287 37 L HA 0.555 4.896 4.340 0.001 0.000 0.287 37 L C -1.003 175.911 176.870 0.073 0.000 1.022 37 L CA 0.016 54.892 54.840 0.059 0.000 0.814 37 L CB 1.117 43.215 42.059 0.066 0.000 1.217 37 L HN 0.410 nan 8.230 nan 0.000 0.420 38 L N 5.856 127.140 121.223 0.102 0.000 2.313 38 L HA 0.585 4.926 4.340 0.001 0.000 0.283 38 L C -0.335 176.666 176.870 0.220 0.000 1.013 38 L CA -0.672 54.272 54.840 0.173 0.000 0.816 38 L CB 1.258 43.481 42.059 0.272 0.000 1.236 38 L HN 0.555 nan 8.230 nan 0.000 0.419 39 K N 3.070 123.586 120.400 0.194 0.000 2.378 39 K HA 0.585 4.906 4.320 0.001 0.000 0.252 39 K C -1.065 175.652 176.600 0.196 0.000 0.931 39 K CA -1.071 55.324 56.287 0.180 0.000 0.794 39 K CB 2.913 35.469 32.500 0.093 0.000 1.181 39 K HN 0.177 nan 8.250 nan 0.000 0.425 40 K N 1.494 122.029 120.400 0.225 0.000 2.668 40 K HA 0.344 4.664 4.320 0.001 0.000 0.246 40 K C 0.110 176.702 176.600 -0.014 0.000 0.976 40 K CA 0.366 56.736 56.287 0.139 0.000 0.902 40 K CB 1.007 33.572 32.500 0.109 0.000 1.172 40 K HN 0.765 nan 8.250 nan 0.000 0.452 41 G N 4.116 112.729 108.800 -0.311 0.000 2.611 41 G HA2 -0.435 3.526 3.960 0.001 0.000 0.301 41 G HA3 -0.435 3.526 3.960 0.001 0.000 0.301 41 G C 0.298 175.033 174.900 -0.276 0.000 1.233 41 G CA 0.629 45.277 45.100 -0.754 0.000 0.993 41 G HN 0.891 nan 8.290 nan 0.000 0.553 42 N N 1.061 119.645 118.700 -0.194 0.000 2.434 42 N HA 0.197 4.937 4.740 0.001 0.000 0.196 42 N C 0.453 175.925 175.510 -0.062 0.000 1.183 42 N CA 0.940 53.932 53.050 -0.097 0.000 0.849 42 N CB 0.264 38.705 38.487 -0.076 0.000 0.992 42 N HN 0.723 nan 8.380 nan 0.000 0.460 43 K N 0.183 120.562 120.400 -0.035 0.000 2.203 43 K HA 0.368 4.689 4.320 0.001 0.000 0.251 43 K C -0.508 176.052 176.600 -0.067 0.000 0.944 43 K CA -0.715 55.538 56.287 -0.056 0.000 0.829 43 K CB 1.475 33.983 32.500 0.013 0.000 1.125 43 K HN 0.389 nan 8.250 nan 0.000 0.430 44 E N 2.246 122.307 120.200 -0.231 0.000 2.392 44 E HA 0.528 4.879 4.350 0.001 0.000 0.279 44 E C -1.089 175.286 176.600 -0.376 0.000 0.964 44 E CA -1.001 55.268 56.400 -0.218 0.000 0.777 44 E CB 1.478 31.137 29.700 -0.069 0.000 1.249 44 E HN 0.528 nan 8.360 nan 0.000 0.449 45 I N -1.515 118.872 120.570 -0.306 0.000 2.969 45 I HA 0.716 4.887 4.170 0.001 0.000 0.307 45 I C -1.229 174.855 176.117 -0.055 0.000 1.149 45 I CA -1.414 59.753 61.300 -0.222 0.000 1.008 45 I CB 2.206 40.021 38.000 -0.309 0.000 1.232 45 I HN 0.358 nan 8.210 nan 0.000 0.435 46 V N 4.523 124.420 119.914 -0.027 0.000 2.427 46 V HA 0.383 4.504 4.120 0.001 0.000 0.286 46 V C -0.010 176.085 176.094 0.002 0.000 1.034 46 V CA -0.613 61.689 62.300 0.004 0.000 0.893 46 V CB 1.595 33.430 31.823 0.019 0.000 0.982 46 V HN 0.537 nan 8.190 nan 0.000 0.452 47 V N 4.910 124.829 119.914 0.008 0.000 2.328 47 V HA 0.495 4.616 4.120 0.001 0.000 0.278 47 V C -0.397 175.680 176.094 -0.028 0.000 1.021 47 V CA -0.368 61.944 62.300 0.020 0.000 0.838 47 V CB 0.497 32.354 31.823 0.058 0.000 0.999 47 V HN 1.059 nan 8.190 nan 0.000 0.447 48 D N 2.965 123.343 120.400 -0.037 0.000 10.822 48 D HA -0.154 4.486 4.640 0.001 0.000 0.356 48 D C 0.550 176.665 176.300 -0.309 0.000 3.123 48 D CA 1.244 55.190 54.000 -0.090 0.000 2.621 48 D CB -0.213 40.596 40.800 0.015 0.000 1.197 48 D HN 0.905 nan 8.370 nan 0.000 0.942 49 T N -1.626 112.682 114.554 -0.411 0.000 3.332 49 T HA 0.548 4.899 4.350 0.001 0.000 0.304 49 T C 0.940 175.237 174.700 -0.673 0.000 0.971 49 T CA 1.025 62.639 62.100 -0.809 0.000 0.954 49 T CB 0.295 68.844 68.868 -0.532 0.000 1.175 49 T HN 1.638 nan 8.240 nan 0.000 0.519 50 G N 1.999 110.509 108.800 -0.484 0.000 2.601 50 G HA2 -0.311 3.650 3.960 0.001 0.000 0.252 50 G HA3 -0.311 3.650 3.960 0.001 0.000 0.252 50 G C 0.306 175.051 174.900 -0.257 0.000 1.294 50 G CA 0.398 45.276 45.100 -0.370 0.000 0.912 50 G HN 0.583 nan 8.290 nan 0.000 0.574 51 Q N -0.365 119.354 119.800 -0.135 0.000 2.378 51 Q HA 0.421 4.762 4.340 0.001 0.000 0.216 51 Q C 1.325 177.353 176.000 0.046 0.000 0.892 51 Q CA 1.345 57.135 55.803 -0.020 0.000 0.931 51 Q CB 0.080 28.853 28.738 0.059 0.000 1.086 51 Q HN 1.323 nan 8.270 nan 0.000 0.528 52 S N -2.156 113.576 115.700 0.054 0.000 2.800 52 S HA 0.209 4.679 4.470 0.001 0.000 0.293 52 S C 0.189 174.882 174.600 0.154 0.000 1.209 52 S CA -0.809 57.438 58.200 0.079 0.000 0.884 52 S CB 0.520 63.762 63.200 0.071 0.000 1.244 52 S HN 0.147 nan 8.310 nan 0.000 0.540 53 E N 0.556 120.821 120.200 0.108 0.000 2.478 53 E HA -0.033 4.318 4.350 0.001 0.000 0.198 53 E C 1.317 177.938 176.600 0.036 0.000 1.046 53 E CA 0.335 56.780 56.400 0.075 0.000 0.870 53 E CB -0.565 29.141 29.700 0.011 0.000 0.818 53 E HN 0.556 nan 8.360 nan 0.000 0.527 54 N N 0.251 119.005 118.700 0.089 0.000 2.149 54 N HA -0.199 4.542 4.740 0.001 0.000 0.188 54 N C 1.793 177.342 175.510 0.065 0.000 1.019 54 N CA 1.306 54.390 53.050 0.057 0.000 0.857 54 N CB -0.303 38.228 38.487 0.074 0.000 0.997 54 N HN 0.231 nan 8.380 nan 0.000 0.426 55 F N 1.032 120.975 119.950 -0.012 0.000 2.202 55 F HA -0.058 4.469 4.527 0.001 0.000 0.301 55 F C 1.689 177.492 175.800 0.004 0.000 1.082 55 F CA 0.925 58.924 58.000 -0.001 0.000 1.313 55 F CB -0.649 38.339 39.000 -0.020 0.000 1.024 55 F HN -0.027 nan 8.300 nan 0.000 0.495 56 I N 0.664 120.696 120.570 -0.897 0.000 2.394 56 I HA -0.219 3.951 4.170 0.001 0.000 0.251 56 I C 2.316 178.240 176.117 -0.322 0.000 1.136 56 I CA 1.362 62.225 61.300 -0.728 0.000 1.425 56 I CB -0.557 37.058 38.000 -0.640 0.000 1.079 56 I HN 0.148 nan 8.210 nan 0.000 0.425 57 K N 0.693 120.963 120.400 -0.218 0.000 2.057 57 K HA -0.122 4.199 4.320 0.001 0.000 0.206 57 K C 1.925 178.423 176.600 -0.171 0.000 1.050 57 K CA 1.348 57.538 56.287 -0.162 0.000 0.935 57 K CB -0.186 32.242 32.500 -0.120 0.000 0.715 57 K HN 0.231 nan 8.250 nan 0.000 0.439 58 N N 0.886 119.530 118.700 -0.093 0.000 2.084 58 N HA -0.152 4.588 4.740 0.001 0.000 0.190 58 N C 1.865 177.413 175.510 0.062 0.000 1.030 58 N CA 1.135 54.193 53.050 0.014 0.000 0.849 58 N CB -0.828 37.827 38.487 0.280 0.000 1.012 58 N HN 0.181 nan 8.380 nan 0.000 0.423 59 C N 0.549 119.852 119.300 0.006 0.000 2.393 59 C HA -0.120 4.340 4.460 0.001 0.000 0.276 59 C C 2.807 177.779 174.990 -0.030 0.000 1.215 59 C CA 1.009 60.026 59.018 -0.001 0.000 1.743 59 C CB -1.534 26.156 27.740 -0.083 0.000 2.044 59 C HN 0.575 nan 8.230 nan 0.000 0.464 60 G N 0.191 108.935 108.800 -0.093 0.000 2.513 60 G HA2 -0.248 3.712 3.960 0.001 0.000 0.219 60 G HA3 -0.248 3.712 3.960 0.001 0.000 0.219 60 G C 1.518 176.366 174.900 -0.087 0.000 1.160 60 G CA 0.983 46.028 45.100 -0.092 0.000 0.767 60 G HN 0.575 nan 8.290 nan 0.000 0.571 61 L N -0.424 120.706 121.223 -0.155 0.000 2.141 61 L HA 0.049 4.390 4.340 0.001 0.000 0.209 61 L C 2.806 179.696 176.870 0.033 0.000 1.094 61 L CA 0.781 55.500 54.840 -0.201 0.000 0.763 61 L CB -0.213 41.419 42.059 -0.712 0.000 0.908 61 L HN 0.259 nan 8.230 nan 0.000 0.437 62 M N -0.940 118.742 119.600 0.137 0.000 2.618 62 M HA 0.141 4.621 4.480 0.001 0.000 0.240 62 M C 1.311 177.665 176.300 0.089 0.000 1.123 62 M CA 0.692 56.105 55.300 0.188 0.000 1.060 62 M CB 0.214 32.941 32.600 0.212 0.000 1.535 62 M HN 0.343 nan 8.290 nan 0.000 0.507 63 G N 1.707 110.533 108.800 0.044 0.000 2.143 63 G HA2 -0.255 3.706 3.960 0.001 0.000 0.248 63 G HA3 -0.255 3.706 3.960 0.001 0.000 0.248 63 G C 0.033 174.943 174.900 0.016 0.000 0.991 63 G CA -0.212 44.901 45.100 0.022 0.000 0.689 63 G HN 0.490 nan 8.290 nan 0.000 0.522 64 I N 1.236 121.818 120.570 0.019 0.000 2.312 64 I HA 0.252 4.423 4.170 0.001 0.000 0.291 64 I C 0.010 176.119 176.117 -0.014 0.000 1.031 64 I CA -0.636 60.672 61.300 0.013 0.000 1.293 64 I CB 1.158 39.178 38.000 0.034 0.000 1.403 64 I HN 0.036 nan 8.210 nan 0.000 0.484 65 D N 6.115 126.506 120.400 -0.015 0.000 2.339 65 D HA 0.084 4.725 4.640 0.001 0.000 0.241 65 D C 0.809 177.093 176.300 -0.026 0.000 1.183 65 D CA -0.069 53.914 54.000 -0.028 0.000 0.859 65 D CB 1.655 42.442 40.800 -0.021 0.000 1.067 65 D HN 0.257 nan 8.370 nan 0.000 0.484 66 V N 4.193 124.078 119.914 -0.049 0.000 2.720 66 V HA -0.094 4.026 4.120 0.001 0.000 0.256 66 V C 2.198 178.281 176.094 -0.018 0.000 1.082 66 V CA 2.135 64.411 62.300 -0.040 0.000 1.101 66 V CB -0.323 31.427 31.823 -0.121 0.000 0.693 66 V HN 0.778 nan 8.190 nan 0.000 0.479 67 G N 0.333 109.118 108.800 -0.026 0.000 2.559 67 G HA2 -0.224 3.737 3.960 0.001 0.000 0.216 67 G HA3 -0.224 3.737 3.960 0.001 0.000 0.216 67 G C 1.523 176.415 174.900 -0.013 0.000 1.126 67 G CA 0.636 45.725 45.100 -0.017 0.000 0.778 67 G HN 0.639 nan 8.290 nan 0.000 0.543 68 R N -0.125 120.368 120.500 -0.012 0.000 2.276 68 R HA 0.244 4.584 4.340 0.001 0.000 0.196 68 R C 0.403 176.695 176.300 -0.012 0.000 0.961 68 R CA -0.278 55.815 56.100 -0.012 0.000 1.024 68 R CB -0.272 30.021 30.300 -0.011 0.000 0.940 68 R HN 0.236 nan 8.270 nan 0.000 0.480 69 I N 2.441 123.009 120.570 -0.004 0.000 2.556 69 I HA -0.009 4.162 4.170 0.001 0.000 0.284 69 I C 0.838 176.947 176.117 -0.013 0.000 1.114 69 I CA 0.200 61.498 61.300 -0.003 0.000 1.418 69 I CB 1.314 39.329 38.000 0.025 0.000 1.394 69 I HN 0.165 nan 8.210 nan 0.000 0.552 70 K N 4.638 125.022 120.400 -0.027 0.000 2.262 70 K HA 0.216 4.537 4.320 0.001 0.000 0.200 70 K C -0.110 176.492 176.600 0.003 0.000 1.058 70 K CA 0.606 56.880 56.287 -0.022 0.000 0.974 70 K CB 0.301 32.776 32.500 -0.041 0.000 0.910 70 K HN 0.439 nan 8.250 nan 0.000 0.484 71 K N 1.298 121.694 120.400 -0.007 0.000 2.471 71 K HA 0.408 4.729 4.320 0.001 0.000 0.252 71 K C -1.448 175.170 176.600 0.029 0.000 0.938 71 K CA -0.573 55.749 56.287 0.059 0.000 0.796 71 K CB 3.041 35.530 32.500 -0.017 0.000 1.161 71 K HN -0.223 nan 8.250 nan 0.000 0.425 72 V N 2.822 122.794 119.914 0.096 0.000 2.555 72 V HA 0.371 4.492 4.120 0.001 0.000 0.302 72 V C -0.428 175.745 176.094 0.131 0.000 1.038 72 V CA -0.951 61.385 62.300 0.060 0.000 0.887 72 V CB 1.996 33.827 31.823 0.012 0.000 0.991 72 V HN 0.471 nan 8.190 nan 0.000 0.434 73 V N 5.899 125.864 119.914 0.085 0.000 2.435 73 V HA 0.468 4.588 4.120 0.001 0.000 0.290 73 V C -0.199 175.954 176.094 0.099 0.000 1.030 73 V CA -0.538 61.831 62.300 0.115 0.000 0.881 73 V CB 1.686 33.559 31.823 0.082 0.000 0.983 73 V HN 0.615 nan 8.190 nan 0.000 0.445 74 L N 4.653 125.951 121.223 0.125 0.000 2.265 74 L HA 0.322 4.663 4.340 0.001 0.000 0.289 74 L C 1.640 178.586 176.870 0.128 0.000 1.033 74 L CA -0.329 54.584 54.840 0.122 0.000 0.814 74 L CB 1.643 43.797 42.059 0.157 0.000 1.203 74 L HN 0.890 nan 8.230 nan 0.000 0.423 75 T N -1.723 112.910 114.554 0.132 0.000 2.867 75 T HA -0.068 4.282 4.350 0.001 0.000 0.268 75 T C 0.575 175.414 174.700 0.232 0.000 1.057 75 T CA 1.009 63.211 62.100 0.170 0.000 1.136 75 T CB -0.198 68.775 68.868 0.175 0.000 0.874 75 T HN 0.769 nan 8.240 nan 0.000 0.466 76 H N -2.590 116.455 119.070 -0.043 0.000 2.904 76 H HA 0.398 4.954 4.556 0.001 0.000 0.290 76 H C 0.734 176.053 175.328 -0.014 0.000 1.437 76 H CA -0.502 55.514 56.048 -0.054 0.000 1.147 76 H CB 0.920 30.625 29.762 -0.095 0.000 1.824 76 H HN 0.069 nan 8.280 nan 0.000 0.505 77 G N -0.455 108.288 108.800 -0.095 0.000 2.848 77 G HA2 0.013 3.973 3.960 0.001 0.000 0.208 77 G HA3 0.013 3.973 3.960 0.001 0.000 0.208 77 G C 0.073 175.006 174.900 0.055 0.000 1.152 77 G CA -0.165 44.941 45.100 0.010 0.000 0.789 77 G HN 0.632 nan 8.290 nan 0.000 0.531 78 H N -0.815 118.134 119.070 -0.202 0.000 2.732 78 H HA 0.092 4.649 4.556 0.001 0.000 0.351 78 H C 1.487 176.810 175.328 -0.009 0.000 1.090 78 H CA -0.399 55.637 56.048 -0.019 0.000 1.431 78 H CB 0.769 30.572 29.762 0.068 0.000 1.447 78 H HN 0.356 nan 8.280 nan 0.000 0.582 79 Y N 1.438 121.865 120.300 0.212 0.000 2.241 79 Y HA -0.256 4.295 4.550 0.001 0.000 0.286 79 Y C 1.546 177.477 175.900 0.052 0.000 1.166 79 Y CA 1.226 59.380 58.100 0.089 0.000 1.203 79 Y CB -0.272 38.230 38.460 0.071 0.000 0.977 79 Y HN 0.620 nan 8.280 nan 0.000 0.529 80 D N -1.258 118.677 120.400 -0.774 0.000 2.336 80 D HA -0.116 4.525 4.640 0.001 0.000 0.229 80 D C 0.924 176.831 176.300 -0.655 0.000 1.061 80 D CA 0.635 54.233 54.000 -0.670 0.000 0.875 80 D CB -0.705 39.606 40.800 -0.816 0.000 0.904 80 D HN 0.652 nan 8.370 nan 0.000 0.525 81 H N 0.009 118.910 119.070 -0.281 0.000 3.017 81 H HA 0.218 4.775 4.556 0.001 0.000 0.255 81 H C 1.828 177.053 175.328 -0.171 0.000 0.990 81 H CA 0.262 56.166 56.048 -0.239 0.000 1.205 81 H CB 1.362 30.972 29.762 -0.252 0.000 1.460 81 H HN 0.248 nan 8.280 nan 0.000 0.478 82 I N -2.448 118.108 120.570 -0.023 0.000 4.082 82 I HA 0.401 4.571 4.170 0.001 0.000 0.337 82 I C 1.885 177.931 176.117 -0.118 0.000 1.352 82 I CA 0.231 61.525 61.300 -0.011 0.000 1.097 82 I CB 0.282 38.342 38.000 0.099 0.000 1.048 82 I HN -0.096 nan 8.210 nan 0.000 0.393 83 G N 1.591 110.327 108.800 -0.107 0.000 2.471 83 G HA2 -0.071 3.890 3.960 0.001 0.000 0.219 83 G HA3 -0.071 3.890 3.960 0.001 0.000 0.219 83 G C 1.423 176.282 174.900 -0.067 0.000 1.125 83 G CA 0.720 45.769 45.100 -0.085 0.000 0.775 83 G HN 0.540 nan 8.290 nan 0.000 0.548 84 G N 0.242 109.008 108.800 -0.056 0.000 2.880 84 G HA2 0.136 4.097 3.960 0.001 0.000 0.209 84 G HA3 0.136 4.097 3.960 0.001 0.000 0.209 84 G C 1.592 176.578 174.900 0.142 0.000 1.157 84 G CA -0.103 45.079 45.100 0.138 0.000 0.779 84 G HN 0.398 nan 8.290 nan 0.000 0.539 85 L N 0.297 121.503 121.223 -0.029 0.000 2.012 85 L HA -0.114 4.226 4.340 0.001 0.000 0.210 85 L C 2.796 179.713 176.870 0.079 0.000 1.073 85 L CA 1.791 56.637 54.840 0.010 0.000 0.748 85 L CB -0.246 41.801 42.059 -0.020 0.000 0.891 85 L HN 0.235 nan 8.230 nan 0.000 0.431 86 K N 0.184 120.556 120.400 -0.046 0.000 2.020 86 K HA -0.199 4.122 4.320 0.001 0.000 0.212 86 K C 2.038 178.716 176.600 0.129 0.000 1.050 86 K CA 1.795 58.182 56.287 0.166 0.000 0.929 86 K CB -0.494 32.052 32.500 0.078 0.000 0.714 86 K HN 0.320 nan 8.250 nan 0.000 0.443 87 G N 1.665 110.517 108.800 0.086 0.000 2.422 87 G HA2 -0.248 3.713 3.960 0.001 0.000 0.218 87 G HA3 -0.248 3.713 3.960 0.001 0.000 0.218 87 G C 1.529 176.452 174.900 0.039 0.000 1.146 87 G CA 0.709 45.842 45.100 0.055 0.000 0.769 87 G HN 0.305 nan 8.290 nan 0.000 0.547 88 L N -0.002 121.277 121.223 0.093 0.000 1.994 88 L HA 0.011 4.352 4.340 0.001 0.000 0.208 88 L C 2.896 179.772 176.870 0.009 0.000 1.071 88 L CA 1.143 56.032 54.840 0.081 0.000 0.745 88 L CB -0.231 41.932 42.059 0.173 0.000 0.892 88 L HN 0.217 nan 8.230 nan 0.000 0.431 89 L N -0.601 120.600 121.223 -0.036 0.000 2.191 89 L HA -0.220 4.120 4.340 0.001 0.000 0.212 89 L C 2.345 179.182 176.870 -0.056 0.000 1.103 89 L CA 1.121 55.866 54.840 -0.159 0.000 0.769 89 L CB -0.477 41.236 42.059 -0.576 0.000 0.908 89 L HN 0.348 nan 8.230 nan 0.000 0.438 90 E N -0.372 119.834 120.200 0.011 0.000 2.152 90 E HA -0.114 4.237 4.350 0.001 0.000 0.192 90 E C 2.185 178.800 176.600 0.026 0.000 0.983 90 E CA 0.483 56.916 56.400 0.055 0.000 0.818 90 E CB 0.158 29.899 29.700 0.069 0.000 0.758 90 E HN 0.308 nan 8.360 nan 0.000 0.467 91 R N 0.282 120.784 120.500 0.003 0.000 2.223 91 R HA 0.102 4.443 4.340 0.001 0.000 0.198 91 R C 0.538 176.832 176.300 -0.009 0.000 0.984 91 R CA 0.331 56.424 56.100 -0.011 0.000 1.018 91 R CB 0.220 30.500 30.300 -0.033 0.000 0.945 91 R HN -0.005 nan 8.270 nan 0.000 0.479 92 N N 0.231 118.926 118.700 -0.008 0.000 2.722 92 N HA 0.177 4.918 4.740 0.001 0.000 0.242 92 N C -2.442 173.059 175.510 -0.015 0.000 1.398 92 N CA -1.598 51.445 53.050 -0.011 0.000 0.755 92 N CB 1.369 39.849 38.487 -0.011 0.000 1.268 92 N HN -0.200 nan 8.380 nan 0.000 0.522 93 P HA 0.026 nan 4.420 nan 0.000 0.225 93 P C 0.845 178.151 177.300 0.010 0.000 1.148 93 P CA 1.210 64.325 63.100 0.025 0.000 0.779 93 P CB 0.410 32.134 31.700 0.040 0.000 0.780 94 E N -0.687 119.509 120.200 -0.007 0.000 2.460 94 E HA 0.127 4.478 4.350 0.001 0.000 0.200 94 E C 0.757 177.338 176.600 -0.032 0.000 1.011 94 E CA -0.145 56.246 56.400 -0.015 0.000 0.912 94 E CB -0.754 28.939 29.700 -0.011 0.000 0.953 94 E HN 0.075 nan 8.360 nan 0.000 0.494 95 V N 2.389 122.278 119.914 -0.041 0.000 2.720 95 V HA 0.115 4.236 4.120 0.001 0.000 0.307 95 V C -0.241 175.799 176.094 -0.090 0.000 1.071 95 V CA -0.000 62.270 62.300 -0.050 0.000 1.199 95 V CB 1.003 32.800 31.823 -0.045 0.000 0.900 95 V HN 0.364 nan 8.190 nan 0.000 0.494 96 K N 7.156 127.513 120.400 -0.071 0.000 2.201 96 K HA 0.481 4.801 4.320 0.001 0.000 0.278 96 K C -0.735 175.762 176.600 -0.172 0.000 1.027 96 K CA -0.245 55.947 56.287 -0.158 0.000 0.909 96 K CB 1.669 34.096 32.500 -0.122 0.000 1.062 96 K HN 0.598 nan 8.250 nan 0.000 0.465 97 I N 3.887 124.243 120.570 -0.357 0.000 2.354 97 I HA 0.189 4.359 4.170 0.001 0.000 0.286 97 I C -0.778 175.186 176.117 -0.255 0.000 1.007 97 I CA -0.835 60.282 61.300 -0.305 0.000 1.167 97 I CB 0.527 38.129 38.000 -0.663 0.000 1.320 97 I HN 0.361 nan 8.210 nan 0.000 0.458 98 Y N 4.609 124.887 120.300 -0.036 0.000 2.326 98 Y HA 0.582 5.132 4.550 0.001 0.000 0.337 98 Y C 0.760 176.692 175.900 0.053 0.000 1.023 98 Y CA -0.524 57.586 58.100 0.017 0.000 1.143 98 Y CB 1.598 40.059 38.460 0.002 0.000 1.183 98 Y HN 0.553 nan 8.280 nan 0.000 0.485 99 T N -0.880 113.786 114.554 0.186 0.000 2.853 99 T HA 0.309 4.660 4.350 0.001 0.000 0.311 99 T C -1.374 173.390 174.700 0.107 0.000 1.307 99 T CA -0.979 61.211 62.100 0.150 0.000 1.019 99 T CB 0.957 69.909 68.868 0.140 0.000 1.264 99 T HN 0.705 nan 8.240 nan 0.000 0.497 100 H N 1.490 120.571 119.070 0.018 0.000 2.764 100 H HA 0.321 4.878 4.556 0.001 0.000 0.341 100 H C 1.806 177.087 175.328 -0.078 0.000 1.072 100 H CA -0.034 56.005 56.048 -0.015 0.000 1.444 100 H CB 1.149 30.904 29.762 -0.012 0.000 1.458 100 H HN 0.808 nan 8.280 nan 0.000 0.572 101 K N 3.208 123.588 120.400 -0.033 0.000 2.281 101 K HA -0.162 4.159 4.320 0.001 0.000 0.203 101 K C 0.888 177.486 176.600 -0.005 0.000 1.046 101 K CA 1.466 57.721 56.287 -0.054 0.000 0.938 101 K CB 0.172 32.614 32.500 -0.097 0.000 0.737 101 K HN 0.612 nan 8.250 nan 0.000 0.458 102 E N 1.145 121.475 120.200 0.217 0.000 2.409 102 E HA -0.086 4.265 4.350 0.001 0.000 0.198 102 E C 1.781 178.317 176.600 -0.108 0.000 1.024 102 E CA 0.474 56.872 56.400 -0.002 0.000 0.861 102 E CB -0.144 29.480 29.700 -0.127 0.000 0.788 102 E HN 0.482 nan 8.360 nan 0.000 0.521 103 I N 0.747 121.241 120.570 -0.127 0.000 2.756 103 I HA -0.212 3.959 4.170 0.001 0.000 0.262 103 I C 1.791 177.717 176.117 -0.320 0.000 1.225 103 I CA 0.550 61.725 61.300 -0.208 0.000 1.472 103 I CB 0.137 37.994 38.000 -0.239 0.000 1.094 103 I HN 0.083 nan 8.210 nan 0.000 0.454 104 L N -0.063 120.951 121.223 -0.350 0.000 2.395 104 L HA -0.041 4.299 4.340 0.001 0.000 0.218 104 L C 0.467 177.258 176.870 -0.131 0.000 1.130 104 L CA 0.256 54.901 54.840 -0.327 0.000 0.826 104 L CB -0.752 41.054 42.059 -0.422 0.000 0.941 104 L HN 0.232 nan 8.230 nan 0.000 0.451 105 N N 1.195 119.826 118.700 -0.115 0.000 2.483 105 N HA 0.048 4.789 4.740 0.001 0.000 0.264 105 N C -0.258 175.212 175.510 -0.067 0.000 1.197 105 N CA 0.000 53.008 53.050 -0.071 0.000 0.927 105 N CB 0.502 38.945 38.487 -0.073 0.000 1.065 105 N HN 0.067 nan 8.380 nan 0.000 0.461 106 K N 2.263 122.625 120.400 -0.063 0.000 2.489 106 K HA 0.026 4.346 4.320 0.001 0.000 0.278 106 K C -0.163 176.219 176.600 -0.363 0.000 1.000 106 K CA 0.535 56.711 56.287 -0.186 0.000 1.012 106 K CB 0.485 32.882 32.500 -0.171 0.000 0.903 106 K HN 0.404 nan 8.250 nan 0.000 0.485 107 K N 2.410 122.543 120.400 -0.446 0.000 2.267 107 K HA 0.423 4.743 4.320 0.001 0.000 0.246 107 K C -1.112 175.181 176.600 -0.512 0.000 0.954 107 K CA -0.792 55.300 56.287 -0.325 0.000 0.824 107 K CB 1.332 33.844 32.500 0.019 0.000 1.167 107 K HN 0.357 nan 8.250 nan 0.000 0.431 108 Y N -0.746 119.690 120.300 0.227 0.000 2.588 108 Y HA 0.611 5.161 4.550 0.001 0.000 0.343 108 Y C -0.635 175.538 175.900 0.455 0.000 1.065 108 Y CA -1.253 57.011 58.100 0.272 0.000 1.038 108 Y CB 2.144 40.666 38.460 0.103 0.000 1.297 108 Y HN 0.610 nan 8.280 nan 0.000 0.467 109 A N 2.190 125.369 122.820 0.598 0.000 2.414 109 A HA 0.753 5.074 4.320 0.001 0.000 0.306 109 A C -1.295 176.558 177.584 0.449 0.000 1.054 109 A CA -0.814 51.510 52.037 0.479 0.000 0.724 109 A CB 1.601 20.774 19.000 0.288 0.000 1.267 109 A HN 0.818 nan 8.150 nan 0.000 0.418 110 M N 2.732 122.554 119.600 0.370 0.000 2.157 110 M HA 0.409 4.890 4.480 0.001 0.000 0.354 110 M C -0.287 176.023 176.300 0.017 0.000 1.170 110 M CA -0.626 54.736 55.300 0.103 0.000 1.060 110 M CB 0.634 33.266 32.600 0.053 0.000 1.615 110 M HN 0.762 nan 8.290 nan 0.000 0.460 111 R N 2.790 123.269 120.500 -0.035 0.000 2.608 111 R HA 0.462 4.803 4.340 0.001 0.000 0.255 111 R C 1.238 177.510 176.300 -0.047 0.000 1.086 111 R CA 0.202 56.284 56.100 -0.030 0.000 1.125 111 R CB -0.133 30.159 30.300 -0.014 0.000 1.193 111 R HN 0.797 nan 8.270 nan 0.000 0.553 112 K N 0.878 121.257 120.400 -0.034 0.000 2.108 112 K HA -0.182 4.139 4.320 0.001 0.000 0.219 112 K C 1.156 177.733 176.600 -0.040 0.000 1.054 112 K CA 2.217 58.486 56.287 -0.031 0.000 0.945 112 K CB -1.143 31.345 32.500 -0.021 0.000 0.728 112 K HN 0.763 nan 8.250 nan 0.000 0.462 113 G N -2.690 106.081 108.800 -0.048 0.000 2.544 113 G HA2 0.579 4.540 3.960 0.001 0.000 0.313 113 G HA3 0.579 4.540 3.960 0.001 0.000 0.313 113 G C 1.056 175.902 174.900 -0.090 0.000 1.316 113 G CA 0.400 45.464 45.100 -0.060 0.000 0.944 113 G HN 1.314 nan 8.290 nan 0.000 0.489 114 G N 0.605 109.333 108.800 -0.119 0.000 4.163 114 G HA2 0.149 4.110 3.960 0.001 0.000 0.300 114 G HA3 0.149 4.110 3.960 0.001 0.000 0.300 114 G C 0.704 175.431 174.900 -0.289 0.000 1.488 114 G CA 1.289 46.289 45.100 -0.167 0.000 1.052 114 G HN 1.772 nan 8.290 nan 0.000 0.687 115 Q N -0.466 119.176 119.800 -0.263 0.000 2.633 115 Q HA 0.828 5.168 4.340 0.001 0.000 0.208 115 Q C -0.320 175.451 176.000 -0.382 0.000 1.010 115 Q CA -0.133 55.434 55.803 -0.393 0.000 0.982 115 Q CB 0.570 29.198 28.738 -0.183 0.000 1.334 115 Q HN 0.991 nan 8.270 nan 0.000 0.508 116 F N 0.532 120.453 119.950 -0.050 0.000 2.421 116 F HA 0.467 4.995 4.527 0.001 0.000 0.337 116 F C 0.535 176.382 175.800 0.079 0.000 1.105 116 F CA -0.720 57.281 58.000 0.001 0.000 1.049 116 F CB 2.017 40.959 39.000 -0.098 0.000 1.139 116 F HN 0.688 nan 8.300 nan 0.000 0.479 117 E N 2.321 122.730 120.200 0.347 0.000 2.166 117 E HA 0.157 4.508 4.350 0.001 0.000 0.275 117 E C -0.907 175.886 176.600 0.322 0.000 0.941 117 E CA -0.635 55.915 56.400 0.250 0.000 0.784 117 E CB 1.088 30.879 29.700 0.151 0.000 1.115 117 E HN 0.693 nan 8.360 nan 0.000 0.399 118 E N 4.583 124.935 120.200 0.253 0.000 2.290 118 E HA 0.095 4.445 4.350 0.001 0.000 0.277 118 E C 0.444 177.077 176.600 0.055 0.000 1.035 118 E CA 0.053 56.529 56.400 0.127 0.000 0.873 118 E CB 0.442 30.186 29.700 0.072 0.000 1.029 118 E HN 0.611 nan 8.360 nan 0.000 0.419 119 I N 1.334 121.949 120.570 0.075 0.000 3.994 119 I HA 0.471 4.642 4.170 0.001 0.000 0.323 119 I C 0.439 176.739 176.117 0.304 0.000 1.501 119 I CA -0.720 60.703 61.300 0.205 0.000 1.112 119 I CB 0.861 39.033 38.000 0.286 0.000 1.254 119 I HN 0.399 nan 8.210 nan 0.000 0.495 120 G N 0.727 109.615 108.800 0.146 0.000 2.990 120 G HA2 0.472 4.433 3.960 0.001 0.000 0.208 120 G HA3 0.472 4.433 3.960 0.001 0.000 0.208 120 G C -1.167 173.822 174.900 0.148 0.000 1.334 120 G CA -0.712 44.492 45.100 0.175 0.000 1.024 120 G HN 0.073 nan 8.290 nan 0.000 0.574 121 F N 0.137 120.094 119.950 0.011 0.000 2.459 121 F HA 0.340 4.868 4.527 0.001 0.000 0.346 121 F C 0.280 176.088 175.800 0.015 0.000 1.128 121 F CA 0.001 58.011 58.000 0.017 0.000 1.268 121 F CB 1.284 40.285 39.000 0.002 0.000 1.161 121 F HN 0.307 nan 8.300 nan 0.000 0.583 122 D N 4.072 124.397 120.400 -0.125 0.000 2.329 122 D HA 0.163 4.804 4.640 0.001 0.000 0.232 122 D C 0.715 177.153 176.300 0.230 0.000 1.088 122 D CA -0.365 53.653 54.000 0.031 0.000 0.835 122 D CB 1.087 41.866 40.800 -0.036 0.000 1.078 122 D HN 0.494 nan 8.370 nan 0.000 0.495 123 L N 3.674 125.049 121.223 0.253 0.000 2.191 123 L HA -0.063 4.277 4.340 0.001 0.000 0.212 123 L C 1.976 179.008 176.870 0.269 0.000 1.103 123 L CA 1.539 56.548 54.840 0.282 0.000 0.769 123 L CB -0.700 41.453 42.059 0.156 0.000 0.908 123 L HN 0.517 nan 8.230 nan 0.000 0.438 124 S N -1.503 114.313 115.700 0.194 0.000 2.419 124 S HA -0.232 4.239 4.470 0.001 0.000 0.233 124 S C 1.980 176.685 174.600 0.176 0.000 1.016 124 S CA 1.279 59.567 58.200 0.147 0.000 0.974 124 S CB -0.579 62.686 63.200 0.109 0.000 0.786 124 S HN 0.567 nan 8.310 nan 0.000 0.492 125 F N 0.786 120.804 119.950 0.114 0.000 2.187 125 F HA 0.040 4.568 4.527 0.001 0.000 0.295 125 F C 1.952 177.919 175.800 0.278 0.000 1.091 125 F CA 1.379 59.483 58.000 0.172 0.000 1.308 125 F CB -0.713 38.330 39.000 0.071 0.000 1.030 125 F HN 0.373 nan 8.300 nan 0.000 0.487 126 Y N 1.390 121.855 120.300 0.275 0.000 2.128 126 Y HA -0.261 4.290 4.550 0.001 0.000 0.284 126 Y C 2.360 178.209 175.900 -0.085 0.000 1.154 126 Y CA 2.163 60.225 58.100 -0.063 0.000 1.149 126 Y CB -0.437 37.921 38.460 -0.171 0.000 0.976 126 Y HN 0.056 nan 8.280 nan 0.000 0.505 127 E N 0.708 120.842 120.200 -0.110 0.000 2.085 127 E HA -0.267 4.084 4.350 0.001 0.000 0.194 127 E C 2.125 178.555 176.600 -0.283 0.000 0.994 127 E CA 1.547 57.820 56.400 -0.212 0.000 0.801 127 E CB -0.377 29.299 29.700 -0.040 0.000 0.743 127 E HN 0.535 nan 8.360 nan 0.000 0.453 128 K N -0.138 120.086 120.400 -0.293 0.000 2.097 128 K HA -0.147 4.174 4.320 0.001 0.000 0.206 128 K C 0.677 176.891 176.600 -0.644 0.000 1.049 128 K CA 1.151 57.143 56.287 -0.492 0.000 0.933 128 K CB 0.038 32.167 32.500 -0.619 0.000 0.717 128 K HN 0.136 nan 8.250 nan 0.000 0.442 129 Y N 0.062 120.188 120.300 -0.290 0.000 2.713 129 Y HA 0.209 4.760 4.550 0.001 0.000 0.269 129 Y C 1.176 177.044 175.900 -0.054 0.000 1.106 129 Y CA -0.560 57.449 58.100 -0.151 0.000 1.174 129 Y CB 0.721 39.107 38.460 -0.123 0.000 1.186 129 Y HN -0.057 nan 8.280 nan 0.000 0.555 130 K N 1.160 121.427 120.400 -0.221 0.000 2.059 130 K HA -0.299 4.022 4.320 0.001 0.000 0.212 130 K C 1.938 178.498 176.600 -0.067 0.000 1.050 130 K CA 1.965 57.991 56.287 -0.434 0.000 0.927 130 K CB -0.115 32.114 32.500 -0.452 0.000 0.714 130 K HN 0.480 nan 8.250 nan 0.000 0.447 131 N N 0.113 118.804 118.700 -0.016 0.000 2.459 131 N HA -0.108 4.633 4.740 0.001 0.000 0.181 131 N C 1.059 176.592 175.510 0.037 0.000 1.046 131 N CA 0.493 53.550 53.050 0.012 0.000 0.904 131 N CB 0.061 38.541 38.487 -0.010 0.000 0.964 131 N HN 0.292 nan 8.380 nan 0.000 0.444 132 N N -0.298 118.454 118.700 0.087 0.000 2.457 132 N HA -0.038 4.702 4.740 0.001 0.000 0.180 132 N C -0.533 174.889 175.510 -0.148 0.000 1.050 132 N CA 0.480 53.510 53.050 -0.033 0.000 0.906 132 N CB 0.133 38.581 38.487 -0.065 0.000 0.968 132 N HN 0.100 nan 8.380 nan 0.000 0.445 133 F N 0.762 120.710 119.950 -0.003 0.000 2.404 133 F HA 0.243 4.770 4.527 0.001 0.000 0.345 133 F C 0.382 176.144 175.800 -0.062 0.000 1.110 133 F CA -0.608 57.411 58.000 0.031 0.000 1.130 133 F CB 1.335 40.494 39.000 0.266 0.000 1.129 133 F HN -0.357 nan 8.300 nan 0.000 0.500 134 V N 5.779 125.651 119.914 -0.070 0.000 2.275 134 V HA 0.238 4.359 4.120 0.001 0.000 0.272 134 V C -0.475 175.607 176.094 -0.020 0.000 1.028 134 V CA -0.672 61.532 62.300 -0.160 0.000 0.810 134 V CB 0.702 32.178 31.823 -0.578 0.000 1.043 134 V HN 0.369 nan 8.190 nan 0.000 0.453 135 L N 6.738 127.987 121.223 0.044 0.000 2.281 135 L HA 0.562 4.903 4.340 0.001 0.000 0.285 135 L C -0.008 176.837 176.870 -0.042 0.000 1.074 135 L CA 0.242 55.086 54.840 0.006 0.000 0.817 135 L CB 0.888 42.936 42.059 -0.018 0.000 1.168 135 L HN 0.640 nan 8.230 nan 0.000 0.434 136 I N -0.396 120.120 120.570 -0.089 0.000 2.957 136 I HA 0.700 4.871 4.170 0.001 0.000 0.310 136 I C -0.269 175.608 176.117 -0.399 0.000 1.063 136 I CA -0.649 60.566 61.300 -0.141 0.000 1.033 136 I CB 2.449 40.427 38.000 -0.037 0.000 1.230 136 I HN 0.548 nan 8.210 nan 0.000 0.447 137 D N 0.743 120.946 120.400 -0.330 0.000 2.516 137 D HA 0.169 4.810 4.640 0.001 0.000 0.241 137 D C -0.442 175.767 176.300 -0.153 0.000 1.246 137 D CA -0.195 53.541 54.000 -0.441 0.000 0.808 137 D CB 0.212 40.854 40.800 -0.264 0.000 1.147 137 D HN 0.730 nan 8.370 nan 0.000 0.527 138 K N -0.122 120.220 120.400 -0.096 0.000 2.482 138 K HA 0.466 4.787 4.320 0.001 0.000 0.257 138 K C -1.255 175.332 176.600 -0.022 0.000 0.969 138 K CA -0.891 55.376 56.287 -0.034 0.000 0.842 138 K CB 1.303 33.788 32.500 -0.025 0.000 1.359 138 K HN -0.356 nan 8.250 nan 0.000 0.441 139 D N 0.868 121.257 120.400 -0.018 0.000 2.571 139 D HA 0.212 4.853 4.640 0.001 0.000 0.231 139 D C -0.531 175.782 176.300 0.022 0.000 1.133 139 D CA 0.696 54.689 54.000 -0.011 0.000 0.862 139 D CB 0.751 41.525 40.800 -0.043 0.000 1.179 139 D HN 0.687 nan 8.370 nan 0.000 0.474 140 A N 2.102 124.953 122.820 0.052 0.000 2.515 140 A HA 0.434 4.755 4.320 0.001 0.000 0.298 140 A C -0.585 177.022 177.584 0.039 0.000 1.059 140 A CA -0.771 51.294 52.037 0.047 0.000 0.698 140 A CB 1.461 20.481 19.000 0.034 0.000 1.289 140 A HN 0.480 nan 8.150 nan 0.000 0.404 141 E N 2.106 122.284 120.200 -0.037 0.000 2.046 141 E HA 0.363 4.714 4.350 0.001 0.000 0.279 141 E C 0.604 177.078 176.600 -0.210 0.000 0.989 141 E CA -0.348 55.897 56.400 -0.259 0.000 0.798 141 E CB 0.369 29.831 29.700 -0.395 0.000 1.086 141 E HN 0.629 nan 8.360 nan 0.000 0.399 142 I N 0.947 121.362 120.570 -0.259 0.000 3.226 142 I HA 0.291 4.462 4.170 0.001 0.000 0.277 142 I C 0.350 176.299 176.117 -0.280 0.000 1.243 142 I CA 0.124 61.203 61.300 -0.367 0.000 1.459 142 I CB 0.375 37.870 38.000 -0.841 0.000 1.093 142 I HN 0.215 nan 8.210 nan 0.000 0.453 143 E N 1.070 121.152 120.200 -0.198 0.000 2.412 143 E HA 0.296 4.647 4.350 0.001 0.000 0.279 143 E C -1.251 175.341 176.600 -0.013 0.000 0.984 143 E CA -0.699 55.625 56.400 -0.126 0.000 0.788 143 E CB 1.408 30.932 29.700 -0.293 0.000 1.277 143 E HN 0.224 nan 8.360 nan 0.000 0.455 144 E N 1.136 121.351 120.200 0.026 0.000 2.498 144 E HA 0.289 4.639 4.350 0.001 0.000 0.252 144 E C 0.604 177.256 176.600 0.085 0.000 1.025 144 E CA 1.143 57.557 56.400 0.024 0.000 0.938 144 E CB 0.045 29.769 29.700 0.039 0.000 0.947 144 E HN 0.822 nan 8.360 nan 0.000 0.478 145 G N 3.332 112.085 108.800 -0.079 0.000 2.205 145 G HA2 -0.314 3.647 3.960 0.001 0.000 0.261 145 G HA3 -0.314 3.647 3.960 0.001 0.000 0.261 145 G C -0.079 174.676 174.900 -0.241 0.000 0.980 145 G CA -0.258 44.786 45.100 -0.094 0.000 0.632 145 G HN 0.454 nan 8.290 nan 0.000 0.533 146 F N 0.897 120.684 119.950 -0.271 0.000 2.361 146 F HA 0.684 5.212 4.527 0.001 0.000 0.364 146 F C 0.145 175.766 175.800 -0.298 0.000 1.120 146 F CA -1.111 56.782 58.000 -0.179 0.000 1.102 146 F CB 0.867 39.772 39.000 -0.160 0.000 1.183 146 F HN 0.063 nan 8.300 nan 0.000 0.476 147 Y N 1.854 122.225 120.300 0.118 0.000 2.377 147 Y HA 0.580 5.131 4.550 0.001 0.000 0.339 147 Y C -0.293 175.623 175.900 0.028 0.000 1.011 147 Y CA -1.322 56.836 58.100 0.096 0.000 1.093 147 Y CB 1.647 40.251 38.460 0.239 0.000 1.201 147 Y HN 0.146 nan 8.280 nan 0.000 0.455 148 V N 5.577 125.557 119.914 0.109 0.000 2.364 148 V HA 0.257 4.378 4.120 0.001 0.000 0.272 148 V C -0.156 175.907 176.094 -0.052 0.000 1.036 148 V CA -0.584 61.724 62.300 0.014 0.000 0.880 148 V CB 0.437 32.264 31.823 0.007 0.000 0.991 148 V HN 0.501 nan 8.190 nan 0.000 0.460 149 I N 5.078 125.488 120.570 -0.266 0.000 2.359 149 I HA 0.514 4.685 4.170 0.001 0.000 0.294 149 I C 0.578 176.479 176.117 -0.361 0.000 0.987 149 I CA 0.010 61.044 61.300 -0.445 0.000 1.225 149 I CB 1.660 39.070 38.000 -0.984 0.000 1.366 149 I HN 0.746 nan 8.210 nan 0.000 0.466 150 T N 1.805 116.272 114.554 -0.144 0.000 2.940 150 T HA 0.431 4.781 4.350 0.001 0.000 0.288 150 T C 0.101 174.829 174.700 0.048 0.000 1.045 150 T CA -0.764 61.348 62.100 0.021 0.000 1.018 150 T CB 1.502 70.439 68.868 0.115 0.000 1.151 150 T HN 0.555 nan 8.240 nan 0.000 0.529 151 N N 0.486 119.240 118.700 0.091 0.000 2.688 151 N HA -0.142 4.598 4.740 0.001 0.000 0.258 151 N C -0.381 175.181 175.510 0.086 0.000 1.016 151 N CA 0.910 54.004 53.050 0.073 0.000 0.747 151 N CB -2.054 36.479 38.487 0.077 0.000 0.895 151 N HN 0.859 nan 8.380 nan 0.000 0.543 152 T N 1.407 116.037 114.554 0.126 0.000 2.891 152 T HA -0.058 4.293 4.350 0.001 0.000 0.296 152 T C 0.514 175.281 174.700 0.112 0.000 1.025 152 T CA 0.194 62.400 62.100 0.177 0.000 1.149 152 T CB 0.575 69.568 68.868 0.208 0.000 1.007 152 T HN 0.113 nan 8.240 nan 0.000 0.528 153 D N 3.046 123.511 120.400 0.109 0.000 2.348 153 D HA 0.132 4.773 4.640 0.001 0.000 0.253 153 D C 0.192 176.539 176.300 0.078 0.000 1.161 153 D CA -0.208 53.839 54.000 0.079 0.000 0.876 153 D CB 0.736 41.578 40.800 0.072 0.000 1.160 153 D HN 0.275 nan 8.370 nan 0.000 0.459 154 I N 2.589 123.196 120.570 0.063 0.000 2.306 154 I HA 0.059 4.230 4.170 0.001 0.000 0.288 154 I C 1.512 177.654 176.117 0.043 0.000 1.036 154 I CA -0.173 61.167 61.300 0.067 0.000 1.221 154 I CB 0.573 38.609 38.000 0.061 0.000 1.385 154 I HN 0.368 nan 8.210 nan 0.000 0.472 155 T N 1.934 116.512 114.554 0.040 0.000 2.989 155 T HA 0.182 4.533 4.350 0.001 0.000 0.250 155 T C 0.415 175.030 174.700 -0.142 0.000 0.981 155 T CA 0.105 62.158 62.100 -0.078 0.000 0.980 155 T CB -0.062 68.705 68.868 -0.168 0.000 1.133 155 T HN 0.187 nan 8.240 nan 0.000 0.489 156 Y N 2.579 122.893 120.300 0.025 0.000 2.301 156 Y HA 0.521 5.072 4.550 0.001 0.000 0.325 156 Y C 0.462 176.378 175.900 0.027 0.000 1.203 156 Y CA -1.575 56.540 58.100 0.025 0.000 1.255 156 Y CB 0.518 38.988 38.460 0.017 0.000 1.232 156 Y HN 0.133 nan 8.280 nan 0.000 0.501 157 D N 1.883 122.394 120.400 0.184 0.000 2.458 157 D HA -0.028 4.613 4.640 0.001 0.000 0.243 157 D C 0.088 176.473 176.300 0.141 0.000 1.146 157 D CA 0.008 54.087 54.000 0.131 0.000 0.877 157 D CB 0.475 41.341 40.800 0.110 0.000 1.176 157 D HN 0.603 nan 8.370 nan 0.000 0.461 158 N N 2.192 120.966 118.700 0.123 0.000 2.338 158 N HA 0.028 4.769 4.740 0.001 0.000 0.251 158 N C 0.823 176.419 175.510 0.144 0.000 1.199 158 N CA -0.345 52.780 53.050 0.126 0.000 0.879 158 N CB 0.416 38.959 38.487 0.093 0.000 1.159 158 N HN 0.537 nan 8.380 nan 0.000 0.514 159 E N 0.691 120.980 120.200 0.147 0.000 2.070 159 E HA -0.238 4.113 4.350 0.001 0.000 0.197 159 E C 1.173 177.874 176.600 0.168 0.000 1.004 159 E CA 1.258 57.742 56.400 0.139 0.000 0.805 159 E CB -0.498 29.280 29.700 0.129 0.000 0.744 159 E HN 0.375 nan 8.360 nan 0.000 0.451 160 F N 1.052 121.062 119.950 0.100 0.000 2.134 160 F HA -0.157 4.371 4.527 0.001 0.000 0.299 160 F C 2.247 178.161 175.800 0.190 0.000 1.097 160 F CA 2.265 60.342 58.000 0.129 0.000 1.264 160 F CB -0.445 38.626 39.000 0.118 0.000 1.001 160 F HN 0.245 nan 8.300 nan 0.000 0.479 161 T N -4.115 110.605 114.554 0.277 0.000 3.129 161 T HA 0.030 4.381 4.350 0.001 0.000 0.251 161 T C 1.314 176.068 174.700 0.090 0.000 1.117 161 T CA 0.885 63.078 62.100 0.155 0.000 1.034 161 T CB -0.620 68.308 68.868 0.101 0.000 0.968 161 T HN 0.382 nan 8.240 nan 0.000 0.526 162 T N -1.284 113.379 114.554 0.181 0.000 3.004 162 T HA 0.259 4.610 4.350 0.001 0.000 0.266 162 T C 0.544 175.426 174.700 0.302 0.000 0.986 162 T CA -0.711 61.590 62.100 0.334 0.000 0.902 162 T CB -0.177 68.841 68.868 0.249 0.000 1.118 162 T HN 0.626 nan 8.240 nan 0.000 0.522 163 K N 2.125 122.580 120.400 0.092 0.000 2.355 163 K HA 0.239 4.559 4.320 0.001 0.000 0.270 163 K C -0.029 176.436 176.600 -0.225 0.000 1.003 163 K CA -0.221 56.028 56.287 -0.063 0.000 0.957 163 K CB 0.122 32.573 32.500 -0.082 0.000 0.939 163 K HN -0.028 nan 8.250 nan 0.000 0.482 164 N N -0.358 118.207 118.700 -0.225 0.000 2.863 164 N HA -0.196 4.545 4.740 0.001 0.000 0.245 164 N C -1.134 174.251 175.510 -0.208 0.000 1.001 164 N CA 1.298 54.250 53.050 -0.162 0.000 0.901 164 N CB -1.502 36.871 38.487 -0.191 0.000 1.124 164 N HN 0.566 nan 8.380 nan 0.000 0.582 165 F N 0.062 119.939 119.950 -0.123 0.000 2.421 165 F HA 0.623 5.150 4.527 0.001 0.000 0.337 165 F C 0.529 176.099 175.800 -0.383 0.000 1.105 165 F CA -0.681 57.318 58.000 -0.002 0.000 1.049 165 F CB 0.874 39.989 39.000 0.192 0.000 1.139 165 F HN -0.249 nan 8.300 nan 0.000 0.479 166 F N 1.695 121.836 119.950 0.319 0.000 2.613 166 F HA 0.703 5.231 4.527 0.001 0.000 0.314 166 F C -0.663 175.227 175.800 0.149 0.000 1.075 166 F CA -1.144 56.960 58.000 0.173 0.000 0.945 166 F CB 1.935 41.008 39.000 0.123 0.000 1.310 166 F HN 0.163 nan 8.300 nan 0.000 0.467 167 V N 1.205 121.271 119.914 0.253 0.000 2.925 167 V HA 0.561 4.681 4.120 0.001 0.000 0.311 167 V C -1.334 174.869 176.094 0.182 0.000 1.104 167 V CA -0.625 61.754 62.300 0.131 0.000 0.954 167 V CB 2.098 33.871 31.823 -0.084 0.000 1.022 167 V HN 0.756 nan 8.190 nan 0.000 0.427 168 E N 4.753 125.070 120.200 0.196 0.000 2.129 168 E HA 0.359 4.710 4.350 0.001 0.000 0.283 168 E C -0.802 175.828 176.600 0.051 0.000 1.080 168 E CA 0.082 56.575 56.400 0.154 0.000 0.867 168 E CB 0.420 30.238 29.700 0.198 0.000 1.056 168 E HN 0.468 nan 8.360 nan 0.000 0.404 169 K N 3.916 124.335 120.400 0.030 0.000 2.426 169 K HA 0.166 4.487 4.320 0.001 0.000 0.254 169 K C -0.711 175.893 176.600 0.007 0.000 0.936 169 K CA -0.695 55.597 56.287 0.008 0.000 0.801 169 K CB 1.729 34.228 32.500 -0.001 0.000 1.139 169 K HN 0.506 nan 8.250 nan 0.000 0.424 170 E N 1.220 121.422 120.200 0.003 0.000 2.238 170 E HA -0.276 4.075 4.350 0.001 0.000 0.219 170 E C 0.688 177.289 176.600 0.002 0.000 1.275 170 E CA 1.309 57.711 56.400 0.002 0.000 0.714 170 E CB -1.696 28.005 29.700 0.001 0.000 1.154 170 E HN 1.148 nan 8.360 nan 0.000 0.363 171 G N -0.363 108.440 108.800 0.004 0.000 2.217 171 G HA2 -0.360 3.601 3.960 0.001 0.000 0.246 171 G HA3 -0.360 3.601 3.960 0.001 0.000 0.246 171 G C 0.200 175.091 174.900 -0.014 0.000 0.990 171 G CA 0.787 45.886 45.100 -0.002 0.000 0.627 171 G HN 0.603 nan 8.290 nan 0.000 0.522 172 K N -0.401 119.990 120.400 -0.015 0.000 2.435 172 K HA 0.790 5.111 4.320 0.001 0.000 0.251 172 K C -0.240 176.335 176.600 -0.041 0.000 0.954 172 K CA -1.248 55.017 56.287 -0.037 0.000 0.820 172 K CB 1.804 34.290 32.500 -0.023 0.000 1.292 172 K HN 0.096 nan 8.250 nan 0.000 0.436 173 R N 2.003 122.435 120.500 -0.114 0.000 2.347 173 R HA 0.303 4.644 4.340 0.001 0.000 0.304 173 R C -0.020 176.298 176.300 0.030 0.000 1.072 173 R CA -0.257 55.766 56.100 -0.127 0.000 0.980 173 R CB 0.116 30.126 30.300 -0.483 0.000 0.986 173 R HN 0.705 nan 8.270 nan 0.000 0.448 174 I N 0.003 120.660 120.570 0.145 0.000 3.002 174 I HA 0.596 4.767 4.170 0.001 0.000 0.310 174 I C -2.606 173.684 176.117 0.289 0.000 1.087 174 I CA -3.628 57.794 61.300 0.203 0.000 1.017 174 I CB 2.288 40.341 38.000 0.089 0.000 1.226 174 I HN 0.275 nan 8.210 nan 0.000 0.443 175 P HA 0.032 nan 4.420 nan 0.000 0.264 175 P C -1.116 176.100 177.300 -0.139 0.000 1.193 175 P CA 0.248 63.248 63.100 -0.167 0.000 0.763 175 P CB 0.259 31.892 31.700 -0.111 0.000 0.810 176 D N 3.442 123.702 120.400 -0.235 0.000 2.338 176 D HA 0.028 4.669 4.640 0.001 0.000 0.255 176 D C 0.545 176.692 176.300 -0.254 0.000 1.237 176 D CA 0.029 53.816 54.000 -0.355 0.000 0.883 176 D CB 0.518 40.920 40.800 -0.663 0.000 1.087 176 D HN 0.036 nan 8.370 nan 0.000 0.485 177 K N 3.208 123.509 120.400 -0.165 0.000 2.387 177 K HA 0.068 4.389 4.320 0.001 0.000 0.198 177 K C 0.014 176.673 176.600 0.098 0.000 1.022 177 K CA -0.564 55.740 56.287 0.028 0.000 1.128 177 K CB -0.376 32.132 32.500 0.013 0.000 0.853 177 K HN 0.522 nan 8.250 nan 0.000 0.523 178 F N 0.424 120.289 119.950 -0.142 0.000 2.905 178 F HA -0.241 4.287 4.527 0.001 0.000 0.291 178 F C 0.890 176.589 175.800 -0.169 0.000 1.002 178 F CA -0.047 57.842 58.000 -0.186 0.000 0.978 178 F CB -2.236 36.626 39.000 -0.230 0.000 1.036 178 F HN 0.014 nan 8.300 nan 0.000 0.820 179 L N 0.456 121.601 121.223 -0.130 0.000 2.376 179 L HA -0.145 4.196 4.340 0.001 0.000 0.219 179 L C 2.285 178.877 176.870 -0.463 0.000 1.133 179 L CA 1.397 56.100 54.840 -0.228 0.000 0.816 179 L CB -0.360 41.575 42.059 -0.208 0.000 0.933 179 L HN 0.459 nan 8.230 nan 0.000 0.449 180 D N -0.058 120.161 120.400 -0.303 0.000 2.347 180 D HA -0.158 4.482 4.640 0.001 0.000 0.213 180 D C 0.793 177.060 176.300 -0.055 0.000 0.985 180 D CA 0.089 53.942 54.000 -0.246 0.000 0.879 180 D CB -0.068 40.665 40.800 -0.111 0.000 0.919 180 D HN 0.346 nan 8.370 nan 0.000 0.526 181 E N 1.113 121.316 120.200 0.004 0.000 2.265 181 E HA 0.221 4.572 4.350 0.001 0.000 0.272 181 E C -0.248 176.405 176.600 0.089 0.000 1.067 181 E CA -0.444 55.998 56.400 0.071 0.000 0.900 181 E CB 0.888 30.609 29.700 0.035 0.000 1.017 181 E HN 0.129 nan 8.360 nan 0.000 0.431 182 V N 2.365 122.350 119.914 0.119 0.000 2.815 182 V HA 0.739 4.860 4.120 0.001 0.000 0.314 182 V C -0.545 175.651 176.094 0.170 0.000 1.064 182 V CA -0.894 61.467 62.300 0.102 0.000 0.952 182 V CB 1.057 32.931 31.823 0.086 0.000 1.020 182 V HN 0.553 nan 8.190 nan 0.000 0.439 183 F N 1.827 121.811 119.950 0.057 0.000 2.575 183 F HA 0.949 5.477 4.527 0.001 0.000 0.330 183 F C -0.664 175.181 175.800 0.075 0.000 1.056 183 F CA -1.420 56.608 58.000 0.047 0.000 0.964 183 F CB 1.594 40.602 39.000 0.013 0.000 1.258 183 F HN 0.424 nan 8.300 nan 0.000 0.484 184 V N 2.270 122.336 119.914 0.255 0.000 2.483 184 V HA 0.581 4.702 4.120 0.001 0.000 0.295 184 V C -0.645 175.564 176.094 0.191 0.000 1.035 184 V CA -0.832 61.564 62.300 0.160 0.000 0.896 184 V CB 1.707 33.622 31.823 0.153 0.000 0.986 184 V HN 0.742 nan 8.190 nan 0.000 0.447 185 V N 5.209 125.204 119.914 0.136 0.000 2.448 185 V HA 0.439 4.560 4.120 0.001 0.000 0.295 185 V C -0.345 175.740 176.094 -0.016 0.000 1.025 185 V CA -0.588 61.713 62.300 0.002 0.000 0.859 185 V CB 1.997 33.678 31.823 -0.237 0.000 0.988 185 V HN 0.596 nan 8.190 nan 0.000 0.431 186 V N 5.114 124.935 119.914 -0.154 0.000 2.328 186 V HA 0.403 4.523 4.120 0.001 0.000 0.278 186 V C 0.092 176.040 176.094 -0.244 0.000 1.021 186 V CA -0.759 61.359 62.300 -0.302 0.000 0.838 186 V CB 1.352 32.917 31.823 -0.430 0.000 0.999 186 V HN 0.840 nan 8.190 nan 0.000 0.447 187 K N 4.540 124.851 120.400 -0.147 0.000 2.211 187 K HA 0.533 4.854 4.320 0.001 0.000 0.275 187 K C -0.233 176.328 176.600 -0.065 0.000 1.024 187 K CA -0.329 55.900 56.287 -0.098 0.000 0.887 187 K CB 1.071 33.617 32.500 0.077 0.000 1.084 187 K HN 0.791 nan 8.250 nan 0.000 0.463 188 E N 1.821 121.985 120.200 -0.061 0.000 2.355 188 E HA 0.042 4.392 4.350 0.001 0.000 0.261 188 E C 0.419 177.031 176.600 0.020 0.000 0.943 188 E CA -0.650 55.742 56.400 -0.014 0.000 0.806 188 E CB 1.464 31.155 29.700 -0.014 0.000 1.286 188 E HN 0.720 nan 8.360 nan 0.000 0.424 189 E N 0.947 121.176 120.200 0.048 0.000 2.118 189 E HA -0.251 4.100 4.350 0.001 0.000 0.195 189 E C 0.610 177.257 176.600 0.078 0.000 0.992 189 E CA 1.663 58.105 56.400 0.069 0.000 0.804 189 E CB -0.162 29.593 29.700 0.092 0.000 0.741 189 E HN 0.460 nan 8.360 nan 0.000 0.458 190 D N 0.397 120.844 120.400 0.078 0.000 2.342 190 D HA 0.249 4.890 4.640 0.001 0.000 0.221 190 D C 0.792 177.187 176.300 0.158 0.000 1.101 190 D CA 0.451 54.520 54.000 0.116 0.000 0.837 190 D CB 0.679 41.532 40.800 0.088 0.000 0.938 190 D HN 0.325 nan 8.370 nan 0.000 0.508 191 G N 0.465 109.295 108.800 0.050 0.000 2.347 191 G HA2 0.151 4.111 3.960 0.001 0.000 0.341 191 G HA3 0.151 4.111 3.960 0.001 0.000 0.341 191 G C -1.066 173.727 174.900 -0.179 0.000 1.287 191 G CA -0.573 44.464 45.100 -0.106 0.000 0.984 191 G HN 0.419 nan 8.290 nan 0.000 0.526 192 I N -1.869 118.517 120.570 -0.308 0.000 2.498 192 I HA 0.771 4.941 4.170 0.001 0.000 0.301 192 I C -0.551 175.416 176.117 -0.250 0.000 0.984 192 I CA -1.160 59.939 61.300 -0.336 0.000 1.204 192 I CB 1.865 39.541 38.000 -0.540 0.000 1.362 192 I HN 0.424 nan 8.210 nan 0.000 0.471 193 N N 4.389 122.962 118.700 -0.211 0.000 2.417 193 N HA 0.517 5.257 4.740 0.001 0.000 0.274 193 N C -1.204 174.240 175.510 -0.110 0.000 0.987 193 N CA -0.654 52.317 53.050 -0.131 0.000 0.912 193 N CB 2.402 40.833 38.487 -0.093 0.000 1.177 193 N HN 0.427 nan 8.380 nan 0.000 0.490 194 V N 2.581 122.449 119.914 -0.077 0.000 2.370 194 V HA 0.377 4.498 4.120 0.001 0.000 0.279 194 V C -0.295 175.813 176.094 0.024 0.000 1.029 194 V CA -0.651 61.633 62.300 -0.027 0.000 0.870 194 V CB 1.294 33.043 31.823 -0.122 0.000 0.984 194 V HN 0.379 nan 8.190 nan 0.000 0.451 195 V N 4.268 124.243 119.914 0.102 0.000 2.378 195 V HA 0.522 4.643 4.120 0.001 0.000 0.288 195 V C 0.096 176.279 176.094 0.148 0.000 1.016 195 V CA -0.230 62.133 62.300 0.105 0.000 0.840 195 V CB 1.762 33.644 31.823 0.099 0.000 0.994 195 V HN 0.907 nan 8.190 nan 0.000 0.431 196 T N 3.169 117.789 114.554 0.110 0.000 2.863 196 T HA 0.615 4.965 4.350 0.001 0.000 0.285 196 T C 1.035 175.792 174.700 0.095 0.000 1.009 196 T CA 0.402 62.563 62.100 0.102 0.000 0.989 196 T CB 1.830 70.715 68.868 0.030 0.000 1.004 196 T HN 0.716 nan 8.240 nan 0.000 0.455 197 G N 0.998 109.845 108.800 0.078 0.000 2.551 197 G HA2 -0.050 3.910 3.960 0.001 0.000 0.214 197 G HA3 -0.050 3.910 3.960 0.001 0.000 0.214 197 G C 1.475 176.472 174.900 0.160 0.000 1.250 197 G CA 0.993 46.167 45.100 0.123 0.000 0.825 197 G HN 0.746 nan 8.290 nan 0.000 0.549 198 c N -0.019 118.523 118.600 -0.096 0.000 3.724 198 c HA 0.494 5.065 4.570 0.001 0.000 0.327 198 c C 1.099 174.990 174.090 -0.333 0.000 1.490 198 c CA 0.640 56.864 56.329 -0.174 0.000 1.825 198 c CB -0.666 41.696 42.510 -0.246 0.000 2.613 198 c HN 0.573 nan 8.230 nan 0.000 0.692 199 S N 1.416 116.912 115.700 -0.339 0.000 3.783 199 S HA -0.179 4.292 4.470 0.001 0.000 0.360 199 S C 0.504 174.877 174.600 -0.377 0.000 1.006 199 S CA 0.823 58.863 58.200 -0.266 0.000 1.115 199 S CB -1.849 61.293 63.200 -0.096 0.000 0.893 199 S HN 0.818 nan 8.310 nan 0.000 0.475 200 H N 0.602 119.339 119.070 -0.555 0.000 2.387 200 H HA -0.065 4.492 4.556 0.001 0.000 0.299 200 H C 2.448 177.532 175.328 -0.408 0.000 1.090 200 H CA 1.603 57.197 56.048 -0.758 0.000 1.332 200 H CB -0.414 28.309 29.762 -1.730 0.000 1.386 200 H HN 0.727 nan 8.280 nan 0.000 0.516 201 A N 0.702 123.425 122.820 -0.161 0.000 2.125 201 A HA 0.139 4.459 4.320 0.001 0.000 0.219 201 A C 1.250 178.810 177.584 -0.041 0.000 1.156 201 A CA 1.168 53.178 52.037 -0.045 0.000 0.671 201 A CB -0.481 18.517 19.000 -0.003 0.000 0.794 201 A HN 0.581 nan 8.150 nan 0.000 0.459 202 G N -1.747 106.997 108.800 -0.094 0.000 3.225 202 G HA2 0.005 3.966 3.960 0.001 0.000 0.686 202 G HA3 0.005 3.966 3.960 0.001 0.000 0.686 202 G C 0.157 174.939 174.900 -0.196 0.000 1.105 202 G CA -0.133 44.910 45.100 -0.094 0.000 0.831 202 G HN 0.690 nan 8.290 nan 0.000 0.578 203 I N 2.160 122.571 120.570 -0.264 0.000 2.286 203 I HA -0.043 4.128 4.170 0.001 0.000 0.248 203 I C 2.439 178.253 176.117 -0.506 0.000 1.115 203 I CA 1.385 62.429 61.300 -0.427 0.000 1.392 203 I CB -0.198 37.436 38.000 -0.610 0.000 1.065 203 I HN 0.553 nan 8.210 nan 0.000 0.418 204 L N 0.220 121.137 121.223 -0.510 0.000 2.093 204 L HA -0.159 4.182 4.340 0.001 0.000 0.208 204 L C 2.150 178.749 176.870 -0.451 0.000 1.085 204 L CA 1.660 56.083 54.840 -0.695 0.000 0.755 204 L CB -1.543 39.841 42.059 -1.125 0.000 0.904 204 L HN 0.345 nan 8.230 nan 0.000 0.435 205 N N -0.670 117.922 118.700 -0.179 0.000 2.166 205 N HA -0.152 4.589 4.740 0.001 0.000 0.186 205 N C 1.915 177.354 175.510 -0.118 0.000 1.019 205 N CA 0.973 54.034 53.050 0.017 0.000 0.856 205 N CB -0.066 38.457 38.487 0.059 0.000 0.993 205 N HN 0.263 nan 8.380 nan 0.000 0.426 206 I N 0.799 121.192 120.570 -0.295 0.000 2.226 206 I HA -0.250 3.920 4.170 0.001 0.000 0.245 206 I C 1.919 177.715 176.117 -0.536 0.000 1.100 206 I CA 0.968 61.948 61.300 -0.533 0.000 1.374 206 I CB -0.150 37.382 38.000 -0.780 0.000 1.057 206 I HN 0.162 nan 8.210 nan 0.000 0.413 207 L N 0.135 121.016 121.223 -0.569 0.000 2.017 207 L HA -0.223 4.118 4.340 0.001 0.000 0.208 207 L C 2.614 179.217 176.870 -0.444 0.000 1.073 207 L CA 1.317 55.779 54.840 -0.630 0.000 0.745 207 L CB -0.556 40.868 42.059 -1.058 0.000 0.894 207 L HN 0.219 nan 8.230 nan 0.000 0.432 208 E N 0.114 120.103 120.200 -0.352 0.000 2.085 208 E HA -0.196 4.154 4.350 0.001 0.000 0.194 208 E C 1.995 178.644 176.600 0.082 0.000 0.994 208 E CA 2.130 58.565 56.400 0.058 0.000 0.801 208 E CB -0.162 29.679 29.700 0.235 0.000 0.743 208 E HN 0.301 nan 8.360 nan 0.000 0.453 209 T N 0.150 114.744 114.554 0.066 0.000 2.777 209 T HA -0.092 4.259 4.350 0.001 0.000 0.266 209 T C 1.822 176.659 174.700 0.229 0.000 1.040 209 T CA 1.441 63.639 62.100 0.163 0.000 1.141 209 T CB -0.525 68.496 68.868 0.256 0.000 0.868 209 T HN 0.353 nan 8.240 nan 0.000 0.444 210 A N 1.854 124.811 122.820 0.228 0.000 1.877 210 A HA -0.121 4.199 4.320 0.001 0.000 0.216 210 A C 2.388 180.108 177.584 0.226 0.000 1.186 210 A CA 1.451 53.665 52.037 0.295 0.000 0.620 210 A CB -0.540 18.529 19.000 0.115 0.000 0.822 210 A HN 0.376 nan 8.150 nan 0.000 0.443 211 R N -0.415 120.154 120.500 0.114 0.000 2.080 211 R HA -0.147 4.194 4.340 0.001 0.000 0.236 211 R C 1.935 178.310 176.300 0.125 0.000 1.137 211 R CA 1.687 57.856 56.100 0.116 0.000 0.943 211 R CB -0.410 29.979 30.300 0.148 0.000 0.846 211 R HN 0.536 nan 8.270 nan 0.000 0.431 212 N N 0.355 119.125 118.700 0.116 0.000 2.188 212 N HA -0.114 4.626 4.740 0.001 0.000 0.184 212 N C 1.641 177.174 175.510 0.038 0.000 1.018 212 N CA 1.129 54.224 53.050 0.076 0.000 0.858 212 N CB -0.140 38.390 38.487 0.071 0.000 0.989 212 N HN 0.242 nan 8.380 nan 0.000 0.426 213 R N -0.778 119.751 120.500 0.048 0.000 2.200 213 R HA 0.110 4.451 4.340 0.001 0.000 0.208 213 R C 0.993 177.111 176.300 -0.303 0.000 1.033 213 R CA 0.536 56.572 56.100 -0.106 0.000 1.000 213 R CB -0.062 30.170 30.300 -0.112 0.000 0.906 213 R HN 0.214 nan 8.270 nan 0.000 0.462 214 F N -0.205 119.694 119.950 -0.085 0.000 2.746 214 F HA 0.261 4.789 4.527 0.001 0.000 0.297 214 F C 1.295 177.047 175.800 -0.080 0.000 1.113 214 F CA 0.430 58.356 58.000 -0.124 0.000 1.367 214 F CB 0.590 39.492 39.000 -0.162 0.000 1.111 214 F HN 0.124 nan 8.300 nan 0.000 0.590 215 G N 1.700 110.544 108.800 0.074 0.000 2.298 215 G HA2 -0.198 3.762 3.960 0.001 0.000 0.287 215 G HA3 -0.198 3.762 3.960 0.001 0.000 0.287 215 G C -0.446 174.490 174.900 0.061 0.000 1.075 215 G CA 0.124 45.253 45.100 0.047 0.000 0.960 215 G HN 0.191 nan 8.290 nan 0.000 0.502 216 V N 0.109 120.062 119.914 0.065 0.000 2.715 216 V HA 0.724 4.845 4.120 0.001 0.000 0.310 216 V C 1.294 177.417 176.094 0.049 0.000 1.054 216 V CA 0.349 62.662 62.300 0.022 0.000 0.928 216 V CB 2.012 33.799 31.823 -0.060 0.000 1.007 216 V HN 0.906 nan 8.190 nan 0.000 0.437 217 S N 2.992 118.752 115.700 0.100 0.000 2.511 217 S HA 0.219 4.690 4.470 0.001 0.000 0.214 217 S C -0.022 174.722 174.600 0.239 0.000 0.997 217 S CA 0.157 58.457 58.200 0.166 0.000 0.908 217 S CB 0.042 63.349 63.200 0.179 0.000 0.803 217 S HN 0.921 nan 8.310 nan 0.000 0.504 218 Y N -0.725 119.597 120.300 0.038 0.000 2.705 218 Y HA 0.796 5.346 4.550 0.001 0.000 0.332 218 Y C -1.695 174.215 175.900 0.017 0.000 1.221 218 Y CA -2.131 55.988 58.100 0.032 0.000 1.059 218 Y CB 0.658 39.127 38.460 0.015 0.000 1.298 218 Y HN -0.069 nan 8.280 nan 0.000 0.459 219 I N 2.518 123.043 120.570 -0.074 0.000 2.498 219 I HA 0.345 4.516 4.170 0.001 0.000 0.290 219 I C 0.648 176.750 176.117 -0.025 0.000 1.032 219 I CA -0.859 60.327 61.300 -0.191 0.000 1.073 219 I CB 2.094 40.030 38.000 -0.106 0.000 1.251 219 I HN 0.960 nan 8.210 nan 0.000 0.426 220 K N 3.977 124.325 120.400 -0.087 0.000 2.002 220 K HA -0.079 4.242 4.320 0.001 0.000 0.209 220 K C 0.609 177.228 176.600 0.032 0.000 1.048 220 K CA 1.347 57.667 56.287 0.055 0.000 0.930 220 K CB 0.362 32.871 32.500 0.015 0.000 0.714 220 K HN 0.801 nan 8.250 nan 0.000 0.438 221 S N -1.090 114.600 115.700 -0.017 0.000 2.596 221 S HA 0.462 4.932 4.470 0.001 0.000 0.270 221 S C -1.256 173.331 174.600 -0.020 0.000 1.155 221 S CA -1.173 57.026 58.200 -0.002 0.000 0.827 221 S CB 1.637 64.841 63.200 0.007 0.000 1.130 221 S HN 0.127 nan 8.310 nan 0.000 0.467 222 L N 2.006 123.238 121.223 0.015 0.000 2.404 222 L HA 0.652 4.993 4.340 0.001 0.000 0.272 222 L C -1.828 175.113 176.870 0.118 0.000 0.980 222 L CA -0.875 53.985 54.840 0.033 0.000 0.836 222 L CB 1.115 43.178 42.059 0.008 0.000 1.238 222 L HN 0.798 nan 8.230 nan 0.000 0.408 223 I N 4.456 125.087 120.570 0.100 0.000 2.466 223 I HA 0.811 4.981 4.170 0.001 0.000 0.289 223 I C 0.363 176.520 176.117 0.068 0.000 1.026 223 I CA -0.419 60.920 61.300 0.064 0.000 1.078 223 I CB 1.837 39.853 38.000 0.027 0.000 1.249 223 I HN 0.750 nan 8.210 nan 0.000 0.429 224 G N 3.819 112.590 108.800 -0.048 0.000 2.302 224 G HA2 0.267 4.227 3.960 0.001 0.000 0.276 224 G HA3 0.267 4.227 3.960 0.001 0.000 0.276 224 G C -0.816 173.888 174.900 -0.327 0.000 1.316 224 G CA -0.382 44.664 45.100 -0.090 0.000 0.988 224 G HN 0.855 nan 8.290 nan 0.000 0.479 225 G N -1.227 107.493 108.800 -0.134 0.000 2.356 225 G HA2 0.601 4.562 3.960 0.001 0.000 0.298 225 G HA3 0.601 4.562 3.960 0.001 0.000 0.298 225 G C -0.084 174.810 174.900 -0.011 0.000 1.145 225 G CA -0.248 44.746 45.100 -0.177 0.000 0.850 225 G HN 0.520 nan 8.290 nan 0.000 0.487 226 F N 0.891 120.820 119.950 -0.035 0.000 2.682 226 F HA 0.279 4.807 4.527 0.002 0.000 0.308 226 F C 1.424 177.241 175.800 0.028 0.000 1.093 226 F CA -1.001 56.973 58.000 -0.043 0.000 1.244 226 F CB -0.900 38.074 39.000 -0.043 0.000 1.052 226 F HN 0.658 nan 8.300 nan 0.000 0.573 227 H N 1.093 120.189 119.070 0.044 0.000 2.713 227 H HA -0.152 4.404 4.556 0.001 0.000 0.311 227 H C 0.659 176.126 175.328 0.232 0.000 1.175 227 H CA 0.463 56.543 56.048 0.053 0.000 1.143 227 H CB -1.005 28.707 29.762 -0.083 0.000 1.434 227 H HN 0.335 nan 8.280 nan 0.000 0.418 228 L N 0.043 121.382 121.223 0.193 0.000 2.607 228 L HA 0.114 4.455 4.340 0.001 0.000 0.228 228 L C 1.630 178.624 176.870 0.207 0.000 1.123 228 L CA 0.024 54.989 54.840 0.209 0.000 0.890 228 L CB 0.075 42.218 42.059 0.140 0.000 1.103 228 L HN 0.034 nan 8.230 nan 0.000 0.468 229 R N 1.183 121.765 120.500 0.137 0.000 2.473 229 R HA 0.170 4.511 4.340 0.001 0.000 0.315 229 R C 1.068 177.522 176.300 0.257 0.000 0.972 229 R CA 1.151 57.322 56.100 0.118 0.000 1.047 229 R CB 0.064 30.368 30.300 0.007 0.000 0.932 229 R HN 0.327 nan 8.270 nan 0.000 0.411 230 G N 3.371 112.312 108.800 0.235 0.000 2.195 230 G HA2 -0.289 3.672 3.960 0.001 0.000 0.224 230 G HA3 -0.289 3.672 3.960 0.001 0.000 0.224 230 G C 0.190 175.260 174.900 0.284 0.000 0.990 230 G CA 0.020 45.293 45.100 0.287 0.000 0.639 230 G HN 0.592 nan 8.290 nan 0.000 0.514 231 M N 1.713 121.353 119.600 0.066 0.000 2.243 231 M HA 0.374 4.855 4.480 0.001 0.000 0.341 231 M C 0.717 176.966 176.300 -0.085 0.000 1.130 231 M CA -0.236 54.861 55.300 -0.338 0.000 1.162 231 M CB 0.598 32.800 32.600 -0.662 0.000 1.497 231 M HN 0.213 nan 8.290 nan 0.000 0.456 232 E N 3.429 123.559 120.200 -0.116 0.000 2.414 232 E HA -0.102 4.248 4.350 0.001 0.000 0.263 232 E C 0.355 176.860 176.600 -0.158 0.000 1.000 232 E CA 0.302 56.651 56.400 -0.086 0.000 0.914 232 E CB 0.846 30.499 29.700 -0.078 0.000 0.948 232 E HN 0.901 nan 8.360 nan 0.000 0.444 233 E N 3.354 123.374 120.200 -0.300 0.000 2.086 233 E HA -0.323 4.028 4.350 0.001 0.000 0.205 233 E C 1.331 177.654 176.600 -0.461 0.000 1.027 233 E CA 2.188 58.136 56.400 -0.753 0.000 0.830 233 E CB 0.042 29.127 29.700 -1.024 0.000 0.751 233 E HN 0.503 nan 8.360 nan 0.000 0.456 234 E N 0.340 120.366 120.200 -0.290 0.000 2.152 234 E HA -0.132 4.218 4.350 0.001 0.000 0.192 234 E C 1.822 178.346 176.600 -0.126 0.000 0.983 234 E CA 1.186 57.476 56.400 -0.183 0.000 0.818 234 E CB -0.033 29.586 29.700 -0.135 0.000 0.758 234 E HN 0.119 nan 8.360 nan 0.000 0.467 235 K N -0.715 119.610 120.400 -0.124 0.000 2.057 235 K HA -0.066 4.254 4.320 0.001 0.000 0.207 235 K C 1.900 178.445 176.600 -0.092 0.000 1.049 235 K CA 1.124 57.348 56.287 -0.105 0.000 0.931 235 K CB -0.188 32.233 32.500 -0.133 0.000 0.714 235 K HN 0.004 nan 8.250 nan 0.000 0.440 236 V N 1.122 120.989 119.914 -0.078 0.000 2.261 236 V HA -0.277 3.843 4.120 0.001 0.000 0.246 236 V C 1.969 178.069 176.094 0.010 0.000 1.047 236 V CA 1.835 64.136 62.300 0.002 0.000 1.015 236 V CB -0.381 31.532 31.823 0.149 0.000 0.642 236 V HN 0.318 nan 8.190 nan 0.000 0.446 237 K N -0.156 120.234 120.400 -0.017 0.000 2.113 237 K HA -0.232 4.089 4.320 0.001 0.000 0.208 237 K C 1.900 178.484 176.600 -0.026 0.000 1.047 237 K CA 1.866 58.143 56.287 -0.016 0.000 0.928 237 K CB -0.338 32.131 32.500 -0.051 0.000 0.716 237 K HN 0.476 nan 8.250 nan 0.000 0.446 238 D N 0.858 121.233 120.400 -0.041 0.000 2.097 238 D HA -0.129 4.512 4.640 0.001 0.000 0.195 238 D C 1.886 178.162 176.300 -0.039 0.000 0.989 238 D CA 0.984 54.962 54.000 -0.036 0.000 0.827 238 D CB -0.194 40.584 40.800 -0.037 0.000 0.966 238 D HN 0.170 nan 8.370 nan 0.000 0.456 239 I N 1.177 121.715 120.570 -0.053 0.000 2.208 239 I HA -0.301 3.869 4.170 0.001 0.000 0.245 239 I C 2.437 178.514 176.117 -0.068 0.000 1.097 239 I CA 1.044 62.295 61.300 -0.082 0.000 1.363 239 I CB -0.171 37.772 38.000 -0.095 0.000 1.051 239 I HN -0.065 nan 8.210 nan 0.000 0.413 240 A N 0.805 123.607 122.820 -0.031 0.000 1.883 240 A HA -0.232 4.089 4.320 0.001 0.000 0.217 240 A C 2.381 179.955 177.584 -0.017 0.000 1.186 240 A CA 1.608 53.635 52.037 -0.016 0.000 0.624 240 A CB -0.617 18.386 19.000 0.006 0.000 0.822 240 A HN 0.318 nan 8.150 nan 0.000 0.444 241 R N -0.946 119.544 120.500 -0.016 0.000 2.096 241 R HA -0.133 4.208 4.340 0.001 0.000 0.235 241 R C 2.218 178.513 176.300 -0.008 0.000 1.127 241 R CA 1.647 57.740 56.100 -0.012 0.000 0.968 241 R CB -0.197 30.094 30.300 -0.015 0.000 0.861 241 R HN 0.374 nan 8.270 nan 0.000 0.440 242 K N 0.874 121.269 120.400 -0.008 0.000 2.097 242 K HA -0.010 4.311 4.320 0.001 0.000 0.205 242 K C 1.799 178.458 176.600 0.098 0.000 1.050 242 K CA 0.990 57.290 56.287 0.023 0.000 0.938 242 K CB -0.099 32.401 32.500 -0.000 0.000 0.718 242 K HN 0.077 nan 8.250 nan 0.000 0.442 243 I N 0.792 121.377 120.570 0.025 0.000 2.208 243 I HA -0.329 3.841 4.170 0.001 0.000 0.245 243 I C 2.003 178.157 176.117 0.062 0.000 1.097 243 I CA 1.467 62.774 61.300 0.012 0.000 1.363 243 I CB -0.260 37.690 38.000 -0.083 0.000 1.051 243 I HN 0.314 nan 8.210 nan 0.000 0.413 244 E N 0.629 120.848 120.200 0.032 0.000 2.058 244 E HA -0.263 4.088 4.350 0.001 0.000 0.194 244 E C 2.065 178.681 176.600 0.027 0.000 0.997 244 E CA 1.371 57.787 56.400 0.027 0.000 0.801 244 E CB -0.125 29.579 29.700 0.007 0.000 0.746 244 E HN 0.535 nan 8.360 nan 0.000 0.450 245 E N -0.160 120.041 120.200 0.002 0.000 2.204 245 E HA -0.180 4.171 4.350 0.001 0.000 0.195 245 E C 1.466 177.998 176.600 -0.112 0.000 0.990 245 E CA 0.781 57.140 56.400 -0.068 0.000 0.821 245 E CB -0.090 29.535 29.700 -0.125 0.000 0.750 245 E HN 0.373 nan 8.360 nan 0.000 0.477 246 Y N -0.039 120.251 120.300 -0.018 0.000 2.632 246 Y HA 0.022 4.573 4.550 0.001 0.000 0.301 246 Y C 1.523 177.431 175.900 0.014 0.000 1.172 246 Y CA 0.509 58.601 58.100 -0.013 0.000 1.328 246 Y CB 0.404 38.831 38.460 -0.056 0.000 1.016 246 Y HN 0.099 nan 8.280 nan 0.000 0.529 247 G N 0.491 109.370 108.800 0.132 0.000 2.221 247 G HA2 -0.279 3.682 3.960 0.001 0.000 0.265 247 G HA3 -0.279 3.682 3.960 0.001 0.000 0.265 247 G C -0.177 174.815 174.900 0.153 0.000 1.041 247 G CA 0.209 45.390 45.100 0.135 0.000 0.807 247 G HN 0.121 nan 8.290 nan 0.000 0.502 248 V N 0.393 120.370 119.914 0.106 0.000 2.446 248 V HA 0.141 4.262 4.120 0.001 0.000 0.276 248 V C 1.685 177.821 176.094 0.070 0.000 1.030 248 V CA 0.815 63.155 62.300 0.067 0.000 1.033 248 V CB 1.204 33.035 31.823 0.012 0.000 0.993 248 V HN 0.472 nan 8.190 nan 0.000 0.477 249 K N 3.169 123.622 120.400 0.090 0.000 2.228 249 K HA 0.054 4.375 4.320 0.001 0.000 0.202 249 K C 0.714 177.344 176.600 0.050 0.000 1.051 249 K CA 0.762 57.093 56.287 0.073 0.000 0.960 249 K CB 0.285 32.841 32.500 0.094 0.000 0.743 249 K HN 0.532 nan 8.250 nan 0.000 0.458 250 K N 0.667 121.096 120.400 0.049 0.000 2.550 250 K HA 0.250 4.571 4.320 0.001 0.000 0.252 250 K C -1.822 174.811 176.600 0.054 0.000 0.943 250 K CA -0.469 55.845 56.287 0.046 0.000 0.806 250 K CB 2.153 34.678 32.500 0.041 0.000 1.289 250 K HN -0.257 nan 8.250 nan 0.000 0.435 251 V N 4.936 124.892 119.914 0.070 0.000 2.540 251 V HA 0.531 4.652 4.120 0.001 0.000 0.302 251 V C -1.183 174.967 176.094 0.093 0.000 1.035 251 V CA -0.899 61.467 62.300 0.109 0.000 0.873 251 V CB 1.424 33.340 31.823 0.155 0.000 0.992 251 V HN 0.576 nan 8.190 nan 0.000 0.428 252 L N 4.202 125.466 121.223 0.067 0.000 2.349 252 L HA 0.835 5.176 4.340 0.001 0.000 0.278 252 L C -0.040 176.759 176.870 -0.119 0.000 0.996 252 L CA 0.239 55.075 54.840 -0.007 0.000 0.825 252 L CB 1.934 43.983 42.059 -0.017 0.000 1.243 252 L HN 0.758 nan 8.230 nan 0.000 0.412 253 T N 0.831 115.233 114.554 -0.254 0.000 2.816 253 T HA 0.929 5.280 4.350 0.001 0.000 0.299 253 T C -0.418 173.819 174.700 -0.772 0.000 1.230 253 T CA 0.172 61.960 62.100 -0.520 0.000 1.007 253 T CB 1.883 70.309 68.868 -0.737 0.000 1.289 253 T HN 0.881 nan 8.240 nan 0.000 0.508 254 G N 0.657 109.026 108.800 -0.717 0.000 2.498 254 G HA2 0.430 4.391 3.960 0.001 0.000 0.181 254 G HA3 0.430 4.391 3.960 0.001 0.000 0.181 254 G C -0.086 174.672 174.900 -0.237 0.000 1.169 254 G CA 1.295 45.925 45.100 -0.784 0.000 0.992 254 G HN 1.339 nan 8.290 nan 0.000 0.490 255 H N -1.006 117.960 119.070 -0.173 0.000 1.452 255 H HA -0.355 4.201 4.556 0.001 0.000 0.090 255 H C 2.146 177.481 175.328 0.011 0.000 0.985 255 H CA 4.061 60.066 56.048 -0.072 0.000 1.901 255 H CB -1.383 28.309 29.762 -0.116 0.000 2.257 255 H HN 1.628 nan 8.280 nan 0.000 0.961 256 c N -0.180 118.083 118.600 -0.562 0.000 2.576 256 c HA 0.286 4.857 4.570 0.001 0.000 0.267 256 c C 2.586 176.569 174.090 -0.179 0.000 1.364 256 c CA 0.606 56.699 56.329 -0.394 0.000 1.723 256 c CB -1.591 40.648 42.510 -0.452 0.000 1.778 256 c HN 0.671 nan 8.230 nan 0.000 0.572 257 T N 1.043 115.515 114.554 -0.137 0.000 2.720 257 T HA 0.294 4.645 4.350 0.001 0.000 0.268 257 T C 1.197 175.906 174.700 0.016 0.000 1.037 257 T CA 2.361 64.426 62.100 -0.058 0.000 1.144 257 T CB -0.828 67.941 68.868 -0.165 0.000 0.864 257 T HN 1.569 nan 8.240 nan 0.000 0.444 258 G N 0.017 108.833 108.800 0.026 0.000 2.697 258 G HA2 -0.087 3.874 3.960 0.001 0.000 0.686 258 G HA3 -0.087 3.874 3.960 0.001 0.000 0.686 258 G C 0.282 175.232 174.900 0.083 0.000 1.179 258 G CA -0.586 44.542 45.100 0.048 0.000 0.765 258 G HN 0.090 nan 8.290 nan 0.000 0.649 259 I N 1.162 121.760 120.570 0.047 0.000 2.163 259 I HA -0.067 4.104 4.170 0.001 0.000 0.240 259 I C 2.459 178.554 176.117 -0.038 0.000 1.081 259 I CA 2.068 63.383 61.300 0.025 0.000 1.353 259 I CB -1.097 36.883 38.000 -0.033 0.000 1.054 259 I HN 0.626 nan 8.210 nan 0.000 0.407 260 D N 0.996 121.308 120.400 -0.146 0.000 2.104 260 D HA -0.196 4.445 4.640 0.001 0.000 0.194 260 D C 2.121 177.943 176.300 -0.797 0.000 0.994 260 D CA 1.284 55.015 54.000 -0.448 0.000 0.830 260 D CB -0.205 40.405 40.800 -0.317 0.000 0.959 260 D HN 0.329 nan 8.370 nan 0.000 0.452 261 E N -0.439 119.563 120.200 -0.330 0.000 2.106 261 E HA -0.153 4.197 4.350 0.001 0.000 0.192 261 E C 1.899 178.481 176.600 -0.030 0.000 0.984 261 E CA 0.483 56.818 56.400 -0.108 0.000 0.806 261 E CB -0.480 29.273 29.700 0.089 0.000 0.750 261 E HN 0.466 nan 8.360 nan 0.000 0.458 262 Y N 0.837 121.087 120.300 -0.083 0.000 2.181 262 Y HA -0.161 4.390 4.550 0.001 0.000 0.288 262 Y C 2.260 178.140 175.900 -0.033 0.000 1.146 262 Y CA 1.916 60.017 58.100 0.001 0.000 1.164 262 Y CB -0.649 37.882 38.460 0.118 0.000 0.982 262 Y HN 0.046 nan 8.280 nan 0.000 0.515 263 G N -0.210 108.491 108.800 -0.165 0.000 2.440 263 G HA2 -0.276 3.684 3.960 0.001 0.000 0.218 263 G HA3 -0.276 3.684 3.960 0.001 0.000 0.218 263 G C 1.355 176.154 174.900 -0.169 0.000 1.154 263 G CA 1.115 46.070 45.100 -0.242 0.000 0.767 263 G HN 0.425 nan 8.290 nan 0.000 0.552 264 F N 0.827 120.750 119.950 -0.044 0.000 2.146 264 F HA 0.127 4.655 4.527 0.002 0.000 0.298 264 F C 2.637 178.394 175.800 -0.071 0.000 1.096 264 F CA 0.125 58.098 58.000 -0.045 0.000 1.275 264 F CB -0.974 38.013 39.000 -0.021 0.000 1.008 264 F HN 0.029 nan 8.300 nan 0.000 0.480 265 L N -0.081 121.185 121.223 0.071 0.000 2.042 265 L HA -0.240 4.100 4.340 0.001 0.000 0.210 265 L C 2.541 179.363 176.870 -0.081 0.000 1.076 265 L CA 1.563 56.404 54.840 0.001 0.000 0.749 265 L CB -0.659 41.406 42.059 0.009 0.000 0.893 265 L HN 0.113 nan 8.230 nan 0.000 0.432 266 K N 0.040 120.310 120.400 -0.218 0.000 2.217 266 K HA -0.142 4.179 4.320 0.001 0.000 0.202 266 K C 2.333 178.878 176.600 -0.093 0.000 1.051 266 K CA 1.308 57.461 56.287 -0.224 0.000 0.952 266 K CB 0.066 32.319 32.500 -0.412 0.000 0.736 266 K HN 0.365 nan 8.250 nan 0.000 0.453 267 S N -0.353 115.325 115.700 -0.037 0.000 2.399 267 S HA -0.095 4.375 4.470 0.001 0.000 0.231 267 S C 1.870 176.468 174.600 -0.002 0.000 1.022 267 S CA 1.233 59.435 58.200 0.004 0.000 0.983 267 S CB -0.245 62.988 63.200 0.055 0.000 0.803 267 S HN 0.078 nan 8.310 nan 0.000 0.480 268 V N 1.275 121.186 119.914 -0.004 0.000 2.374 268 V HA 0.173 4.294 4.120 0.001 0.000 0.241 268 V C 2.369 178.455 176.094 -0.013 0.000 1.034 268 V CA 1.210 63.506 62.300 -0.007 0.000 1.037 268 V CB -0.614 31.207 31.823 -0.002 0.000 0.682 268 V HN 0.408 nan 8.190 nan 0.000 0.463 269 L N -1.038 120.173 121.223 -0.021 0.000 2.418 269 L HA 0.091 4.431 4.340 0.001 0.000 0.218 269 L C 1.563 178.422 176.870 -0.018 0.000 1.125 269 L CA 0.303 55.134 54.840 -0.016 0.000 0.835 269 L CB -0.285 41.768 42.059 -0.009 0.000 0.953 269 L HN 0.203 nan 8.230 nan 0.000 0.454 270 K N 0.030 120.411 120.400 -0.031 0.000 1.699 270 K HA -0.314 4.007 4.320 0.001 0.000 0.127 270 K C 0.868 177.461 176.600 -0.013 0.000 1.157 270 K CA 2.043 58.316 56.287 -0.023 0.000 0.341 270 K CB -1.549 30.943 32.500 -0.012 0.000 0.645 270 K HN 0.078 nan 8.250 nan 0.000 0.848 271 D N 1.560 121.959 120.400 -0.000 0.000 2.371 271 D HA -0.012 4.629 4.640 0.001 0.000 0.221 271 D C 1.526 177.837 176.300 0.019 0.000 0.986 271 D CA 0.772 54.779 54.000 0.011 0.000 0.899 271 D CB -0.013 40.792 40.800 0.009 0.000 0.902 271 D HN 0.311 nan 8.370 nan 0.000 0.530 272 K N -0.143 120.266 120.400 0.016 0.000 2.366 272 K HA 0.108 4.428 4.320 0.001 0.000 0.198 272 K C 0.863 177.486 176.600 0.040 0.000 1.044 272 K CA 0.139 56.441 56.287 0.025 0.000 0.973 272 K CB 0.951 33.464 32.500 0.021 0.000 0.767 272 K HN 0.171 nan 8.250 nan 0.000 0.475 273 I N 0.630 121.223 120.570 0.038 0.000 2.412 273 I HA 0.106 4.277 4.170 0.001 0.000 0.296 273 I C -0.873 175.325 176.117 0.134 0.000 0.987 273 I CA -0.247 61.095 61.300 0.071 0.000 1.180 273 I CB 1.684 39.694 38.000 0.017 0.000 1.340 273 I HN -0.110 nan 8.210 nan 0.000 0.455 274 S N 4.803 120.619 115.700 0.194 0.000 2.667 274 S HA 0.453 4.923 4.470 0.001 0.000 0.292 274 S C -1.478 173.275 174.600 0.255 0.000 1.126 274 S CA -0.422 57.924 58.200 0.243 0.000 0.881 274 S CB 1.519 64.790 63.200 0.119 0.000 1.132 274 S HN 0.506 nan 8.310 nan 0.000 0.492 275 Y N 1.207 121.524 120.300 0.029 0.000 2.323 275 Y HA 0.464 5.014 4.550 0.001 0.000 0.331 275 Y C -0.137 175.691 175.900 -0.121 0.000 1.092 275 Y CA -0.542 57.430 58.100 -0.212 0.000 1.150 275 Y CB 0.611 38.771 38.460 -0.500 0.000 1.200 275 Y HN 0.507 nan 8.280 nan 0.000 0.472 276 L N 6.553 127.493 121.223 -0.472 0.000 2.533 276 L HA 0.143 4.484 4.340 0.001 0.000 0.239 276 L C 0.110 176.982 176.870 0.003 0.000 1.376 276 L CA -0.106 54.610 54.840 -0.206 0.000 1.240 276 L CB -0.996 40.896 42.059 -0.278 0.000 1.487 276 L HN 0.707 nan 8.230 nan 0.000 0.419 277 T N -0.641 114.022 114.554 0.181 0.000 2.930 277 T HA 0.029 4.380 4.350 0.001 0.000 0.306 277 T C 0.797 175.532 174.700 0.058 0.000 1.045 277 T CA -0.362 61.858 62.100 0.199 0.000 1.134 277 T CB 0.544 69.525 68.868 0.189 0.000 0.961 277 T HN 0.299 nan 8.240 nan 0.000 0.545 278 T N 3.329 117.908 114.554 0.041 0.000 2.905 278 T HA 0.163 4.514 4.350 0.001 0.000 0.299 278 T C 1.314 175.918 174.700 -0.160 0.000 1.024 278 T CA 0.932 63.021 62.100 -0.019 0.000 1.151 278 T CB 0.006 68.887 68.868 0.022 0.000 0.987 278 T HN 1.103 nan 8.240 nan 0.000 0.535 279 S N 0.943 116.525 115.700 -0.197 0.000 2.596 279 S HA -0.200 4.270 4.470 0.001 0.000 0.260 279 S C 0.481 174.952 174.600 -0.214 0.000 1.282 279 S CA 0.854 58.824 58.200 -0.383 0.000 1.357 279 S CB -2.208 60.261 63.200 -1.218 0.000 1.674 279 S HN 0.722 nan 8.310 nan 0.000 0.641 280 S N 1.984 117.613 115.700 -0.118 0.000 2.560 280 S HA 0.539 5.009 4.470 0.001 0.000 0.284 280 S C 0.136 174.716 174.600 -0.034 0.000 1.327 280 S CA 0.213 58.375 58.200 -0.064 0.000 1.055 280 S CB 1.235 64.418 63.200 -0.028 0.000 0.868 280 S HN 0.657 nan 8.310 nan 0.000 0.506 281 S N 2.286 117.975 115.700 -0.020 0.000 2.640 281 S HA 0.512 4.983 4.470 0.001 0.000 0.320 281 S C -0.499 174.106 174.600 0.008 0.000 1.097 281 S CA -0.605 57.597 58.200 0.003 0.000 1.092 281 S CB 0.209 63.415 63.200 0.011 0.000 0.988 281 S HN 0.550 nan 8.310 nan 0.000 0.470 282 I N 2.669 123.248 120.570 0.014 0.000 2.436 282 I HA 0.424 4.595 4.170 0.001 0.000 0.289 282 I C -0.262 175.870 176.117 0.025 0.000 1.010 282 I CA -1.105 60.205 61.300 0.016 0.000 1.098 282 I CB 1.896 39.904 38.000 0.013 0.000 1.266 282 I HN 0.373 nan 8.210 nan 0.000 0.434 283 V N 8.004 127.934 119.914 0.027 0.000 2.383 283 V HA 0.416 4.537 4.120 0.001 0.000 0.275 283 V C 0.241 176.352 176.094 0.028 0.000 1.036 283 V CA -0.133 62.187 62.300 0.033 0.000 0.889 283 V CB 1.442 33.287 31.823 0.038 0.000 0.985 283 V HN 0.520 nan 8.190 nan 0.000 0.459 284 V N 0.000 119.931 119.914 0.029 0.000 2.409 284 V HA 0.000 4.121 4.120 0.001 0.000 0.244 284 V CA 0.000 62.315 62.300 0.024 0.000 1.235 284 V CB 0.000 31.834 31.823 0.019 0.000 1.184 284 V HN 0.000 nan 8.190 nan 0.000 0.556