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 3kfu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVLVRDLKA HVGQEVELLG FLHWRRDLGR IQFLLLRDRS GVVQVVTGGL DATA SEQUENCE KLPLPESALR VRGLVVENAK APGGLEVQAK EVEVLSPALE PTPVEIPKEE DATA SEQUENCE WRANPDTLLE YRYVTLRGEK ARAPLKVQAA LVRGFRRYLD RQDFTEIFTP DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXQ LYKQIMVGVF ERVYEVAPVW DATA SEQUENCE XXXXXXXXXX LNEYLSLDVE MGFIADEEDL MRLEEALLAE MLEEALNTAG DATA SEQUENCE DEIRLLGATW PSFPQDIPRL THAEAKRILK EELGYPVGQD LSEEAERLLG DATA SEQUENCE EYAKERWGSD WLFVTRYPRS VRPFYTYPEE DGTTRSFDLL FRGLEITSGG DATA SEQUENCE QRIHRYEELL ESLKAKGMDP EAFHGYLEVF KYGMPPHGGF AIGAERLTQK DATA SEQUENCE LLGLPNVRYA RAFPR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 R N 2.896 123.378 120.500 -0.030 0.000 2.543 2 R HA 0.700 5.039 4.340 -0.002 0.000 0.277 2 R C -1.406 174.850 176.300 -0.074 0.000 1.074 2 R CA -0.150 55.922 56.100 -0.048 0.000 1.076 2 R CB 0.716 30.996 30.300 -0.034 0.000 0.993 2 R HN 0.607 nan 8.270 nan 0.000 0.459 3 V N 6.130 125.978 119.914 -0.111 0.000 2.495 3 V HA 0.321 4.440 4.120 -0.002 0.000 0.298 3 V C 0.245 176.284 176.094 -0.092 0.000 1.031 3 V CA -0.812 61.391 62.300 -0.162 0.000 0.871 3 V CB 1.729 33.346 31.823 -0.343 0.000 0.988 3 V HN 0.689 nan 8.190 nan 0.000 0.432 4 L N 3.493 124.682 121.223 -0.056 0.000 2.439 4 L HA 0.316 4.655 4.340 -0.002 0.000 0.261 4 L C 1.464 178.325 176.870 -0.015 0.000 1.153 4 L CA -0.343 54.485 54.840 -0.020 0.000 0.808 4 L CB 1.202 43.263 42.059 0.003 0.000 1.126 4 L HN 0.440 nan 8.230 nan 0.000 0.460 5 V N 1.301 121.215 119.914 0.001 0.000 2.469 5 V HA -0.250 3.869 4.120 -0.002 0.000 0.251 5 V C 2.382 178.487 176.094 0.017 0.000 1.064 5 V CA 2.194 64.499 62.300 0.009 0.000 1.066 5 V CB -0.941 30.890 31.823 0.015 0.000 0.667 5 V HN 0.907 nan 8.190 nan 0.000 0.461 6 R N 0.162 120.675 120.500 0.020 0.000 2.316 6 R HA -0.043 4.296 4.340 -0.002 0.000 0.202 6 R C 0.552 176.875 176.300 0.039 0.000 1.029 6 R CA 1.414 57.530 56.100 0.026 0.000 1.018 6 R CB -0.214 30.101 30.300 0.025 0.000 0.888 6 R HN 0.387 nan 8.270 nan 0.000 0.471 7 D N 0.364 120.791 120.400 0.045 0.000 2.538 7 D HA 0.134 4.773 4.640 -0.002 0.000 0.231 7 D C 1.224 177.613 176.300 0.147 0.000 1.229 7 D CA -0.094 53.959 54.000 0.089 0.000 0.828 7 D CB 0.530 41.385 40.800 0.092 0.000 1.035 7 D HN 0.204 nan 8.370 nan 0.000 0.495 8 L N 1.016 122.292 121.223 0.090 0.000 2.095 8 L HA -0.107 4.232 4.340 -0.002 0.000 0.204 8 L C 2.499 179.448 176.870 0.132 0.000 1.080 8 L CA 0.801 55.700 54.840 0.098 0.000 0.759 8 L CB -0.220 41.868 42.059 0.048 0.000 0.914 8 L HN 0.012 nan 8.230 nan 0.000 0.439 9 K N 0.880 121.333 120.400 0.088 0.000 2.286 9 K HA -0.151 4.168 4.320 -0.002 0.000 0.203 9 K C 1.582 178.214 176.600 0.053 0.000 1.045 9 K CA 1.646 57.970 56.287 0.061 0.000 0.935 9 K CB -0.598 31.926 32.500 0.039 0.000 0.737 9 K HN 0.263 nan 8.250 nan 0.000 0.460 10 A N 1.295 124.159 122.820 0.073 0.000 2.278 10 A HA 0.004 4.323 4.320 -0.002 0.000 0.212 10 A C 0.694 178.157 177.584 -0.201 0.000 1.213 10 A CA 0.019 52.031 52.037 -0.042 0.000 0.840 10 A CB -0.359 18.609 19.000 -0.054 0.000 0.866 10 A HN 0.409 nan 8.150 nan 0.000 0.489 11 H N -1.053 118.022 119.070 0.008 0.000 3.052 11 H HA 0.174 4.728 4.556 -0.002 0.000 0.257 11 H C -0.267 175.067 175.328 0.009 0.000 1.193 11 H CA -0.247 55.806 56.048 0.008 0.000 1.072 11 H CB 0.523 30.290 29.762 0.008 0.000 1.685 11 H HN 0.162 nan 8.280 nan 0.000 0.630 12 V N 1.121 121.087 119.914 0.087 0.000 2.752 12 V HA 0.002 4.121 4.120 -0.002 0.000 0.306 12 V C 1.597 177.717 176.094 0.044 0.000 1.099 12 V CA 1.749 64.084 62.300 0.058 0.000 1.240 12 V CB 0.394 32.238 31.823 0.035 0.000 0.887 12 V HN 0.824 nan 8.190 nan 0.000 0.499 13 G N 3.082 111.907 108.800 0.042 0.000 2.184 13 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.264 13 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.264 13 G C 0.135 175.057 174.900 0.036 0.000 0.975 13 G CA 0.525 45.644 45.100 0.031 0.000 0.642 13 G HN 0.718 nan 8.290 nan 0.000 0.536 14 Q N -0.415 119.419 119.800 0.057 0.000 2.195 14 Q HA 0.616 4.955 4.340 -0.002 0.000 0.250 14 Q C -0.421 175.615 176.000 0.061 0.000 0.988 14 Q CA -0.831 55.013 55.803 0.067 0.000 0.911 14 Q CB 1.267 30.070 28.738 0.108 0.000 1.258 14 Q HN 0.216 nan 8.270 nan 0.000 0.475 15 E N 1.055 121.285 120.200 0.050 0.000 2.167 15 E HA 0.316 4.665 4.350 -0.002 0.000 0.284 15 E C -1.277 175.334 176.600 0.020 0.000 1.016 15 E CA -0.472 55.945 56.400 0.028 0.000 0.817 15 E CB 0.933 30.645 29.700 0.019 0.000 1.080 15 E HN 0.412 nan 8.360 nan 0.000 0.397 16 V N 1.121 121.031 119.914 -0.007 0.000 3.046 16 V HA 0.647 4.765 4.120 -0.002 0.000 0.316 16 V C -0.508 175.558 176.094 -0.047 0.000 1.104 16 V CA -0.976 61.293 62.300 -0.052 0.000 1.006 16 V CB 1.869 33.630 31.823 -0.104 0.000 1.058 16 V HN 0.743 nan 8.190 nan 0.000 0.440 17 E N 1.781 121.944 120.200 -0.063 0.000 2.191 17 E HA 0.591 4.940 4.350 -0.002 0.000 0.263 17 E C -1.627 174.940 176.600 -0.056 0.000 0.881 17 E CA -0.708 55.663 56.400 -0.048 0.000 0.757 17 E CB 1.762 31.439 29.700 -0.039 0.000 1.147 17 E HN 0.801 nan 8.360 nan 0.000 0.414 18 L N 4.992 126.188 121.223 -0.045 0.000 2.322 18 L HA 0.534 4.872 4.340 -0.002 0.000 0.279 18 L C -0.471 176.371 176.870 -0.047 0.000 1.036 18 L CA -0.976 53.839 54.840 -0.042 0.000 0.807 18 L CB 1.267 43.310 42.059 -0.027 0.000 1.226 18 L HN 0.507 nan 8.230 nan 0.000 0.433 19 L N 2.248 123.440 121.223 -0.052 0.000 2.376 19 L HA 0.835 5.174 4.340 -0.002 0.000 0.275 19 L C 0.101 176.912 176.870 -0.098 0.000 0.987 19 L CA -0.219 54.571 54.840 -0.083 0.000 0.828 19 L CB 1.817 43.829 42.059 -0.079 0.000 1.249 19 L HN 0.827 nan 8.230 nan 0.000 0.409 20 G N 1.741 110.440 108.800 -0.168 0.000 2.435 20 G HA2 0.489 4.448 3.960 -0.002 0.000 0.296 20 G HA3 0.489 4.448 3.960 -0.002 0.000 0.296 20 G C -1.960 172.723 174.900 -0.363 0.000 1.240 20 G CA -0.484 44.501 45.100 -0.193 0.000 0.872 20 G HN 0.156 nan 8.290 nan 0.000 0.480 21 F N -0.404 119.586 119.950 0.067 0.000 2.538 21 F HA 0.595 5.121 4.527 -0.002 0.000 0.325 21 F C 0.205 176.066 175.800 0.101 0.000 1.066 21 F CA -0.886 57.160 58.000 0.078 0.000 0.946 21 F CB 2.018 41.072 39.000 0.091 0.000 1.199 21 F HN 0.284 nan 8.300 nan 0.000 0.473 22 L N 2.847 124.228 121.223 0.265 0.000 2.448 22 L HA 0.121 4.459 4.340 -0.002 0.000 0.278 22 L C 1.162 178.177 176.870 0.242 0.000 1.201 22 L CA 0.368 55.324 54.840 0.194 0.000 1.036 22 L CB -1.265 40.856 42.059 0.102 0.000 1.325 22 L HN 0.698 nan 8.230 nan 0.000 0.441 23 H N 4.724 123.915 119.070 0.201 0.000 2.352 23 H HA -0.053 4.502 4.556 -0.002 0.000 0.299 23 H C -0.279 175.264 175.328 0.358 0.000 1.097 23 H CA 2.335 58.516 56.048 0.222 0.000 1.311 23 H CB 0.277 30.152 29.762 0.187 0.000 1.377 23 H HN 0.645 nan 8.280 nan 0.000 0.504 24 W N -0.079 121.289 121.300 0.114 0.000 3.298 24 W HA 0.266 4.925 4.660 -0.002 0.000 0.302 24 W C -1.431 175.142 176.519 0.091 0.000 1.255 24 W CA -0.757 56.618 57.345 0.049 0.000 1.196 24 W CB 1.085 30.578 29.460 0.055 0.000 1.364 24 W HN 0.110 nan 8.180 nan 0.000 0.566 25 R N 2.914 123.027 120.500 -0.645 0.000 2.621 25 R HA 0.747 5.086 4.340 -0.002 0.000 0.284 25 R C -1.479 174.590 176.300 -0.386 0.000 0.998 25 R CA -1.046 54.845 56.100 -0.347 0.000 0.895 25 R CB 2.266 32.397 30.300 -0.282 0.000 1.195 25 R HN 0.452 nan 8.270 nan 0.000 0.450 26 R N 1.863 122.356 120.500 -0.011 0.000 2.371 26 R HA 0.172 4.511 4.340 -0.002 0.000 0.312 26 R C -1.437 174.945 176.300 0.137 0.000 0.980 26 R CA -0.835 55.323 56.100 0.095 0.000 0.867 26 R CB 1.543 31.981 30.300 0.229 0.000 1.163 26 R HN 0.649 nan 8.270 nan 0.000 0.492 27 D N 3.312 123.737 120.400 0.042 0.000 2.274 27 D HA 0.172 4.811 4.640 -0.002 0.000 0.239 27 D C -0.109 176.225 176.300 0.058 0.000 1.104 27 D CA -0.439 53.579 54.000 0.030 0.000 0.840 27 D CB 1.191 41.977 40.800 -0.024 0.000 1.100 27 D HN 0.281 nan 8.370 nan 0.000 0.477 28 L N 3.419 124.686 121.223 0.073 0.000 3.014 28 L HA 0.515 4.854 4.340 -0.002 0.000 0.263 28 L C 1.397 178.290 176.870 0.037 0.000 1.207 28 L CA 0.302 55.188 54.840 0.076 0.000 1.017 28 L CB 0.398 42.539 42.059 0.137 0.000 1.360 28 L HN 0.799 nan 8.230 nan 0.000 0.560 29 G N 0.110 108.917 108.800 0.012 0.000 3.185 29 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.242 29 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.242 29 G C 1.057 175.947 174.900 -0.017 0.000 1.754 29 G CA -0.036 45.063 45.100 -0.001 0.000 1.225 29 G HN 0.133 nan 8.290 nan 0.000 0.539 30 R N 0.554 121.045 120.500 -0.016 0.000 2.316 30 R HA 0.401 4.740 4.340 -0.002 0.000 0.202 30 R C 0.872 177.138 176.300 -0.055 0.000 1.029 30 R CA 0.954 57.036 56.100 -0.029 0.000 1.018 30 R CB 0.112 30.400 30.300 -0.019 0.000 0.888 30 R HN 0.492 nan 8.270 nan 0.000 0.471 31 I N 0.851 121.381 120.570 -0.066 0.000 2.656 31 I HA 0.156 4.325 4.170 -0.002 0.000 0.292 31 I C -1.589 174.425 176.117 -0.173 0.000 1.144 31 I CA -0.807 60.403 61.300 -0.150 0.000 1.038 31 I CB 1.823 39.724 38.000 -0.165 0.000 1.244 31 I HN 0.023 nan 8.210 nan 0.000 0.420 32 Q N 5.507 125.137 119.800 -0.283 0.000 2.456 32 Q HA 0.547 4.886 4.340 -0.002 0.000 0.283 32 Q C -2.003 173.770 176.000 -0.378 0.000 1.084 32 Q CA -0.825 54.861 55.803 -0.196 0.000 0.801 32 Q CB 2.710 31.398 28.738 -0.083 0.000 1.434 32 Q HN 0.502 nan 8.270 nan 0.000 0.419 33 F N 1.094 121.050 119.950 0.011 0.000 2.449 33 F HA 0.412 4.938 4.527 -0.002 0.000 0.342 33 F C -0.659 175.163 175.800 0.037 0.000 1.127 33 F CA -0.959 57.061 58.000 0.035 0.000 0.975 33 F CB 1.520 40.557 39.000 0.063 0.000 1.146 33 F HN 0.277 nan 8.300 nan 0.000 0.444 34 L N 4.914 126.247 121.223 0.184 0.000 2.295 34 L HA 0.424 4.763 4.340 -0.002 0.000 0.285 34 L C -0.559 176.430 176.870 0.198 0.000 1.035 34 L CA -0.719 54.210 54.840 0.147 0.000 0.806 34 L CB 1.535 43.643 42.059 0.080 0.000 1.214 34 L HN 0.404 nan 8.230 nan 0.000 0.426 35 L N 5.184 126.551 121.223 0.240 0.000 2.262 35 L HA 0.428 4.766 4.340 -0.002 0.000 0.288 35 L C -0.065 176.943 176.870 0.231 0.000 1.035 35 L CA -0.164 54.824 54.840 0.247 0.000 0.820 35 L CB 1.360 43.631 42.059 0.353 0.000 1.204 35 L HN 0.463 nan 8.230 nan 0.000 0.424 36 L N 5.113 126.427 121.223 0.151 0.000 2.265 36 L HA 0.453 4.791 4.340 -0.002 0.000 0.289 36 L C 0.238 177.177 176.870 0.114 0.000 1.033 36 L CA -0.409 54.514 54.840 0.137 0.000 0.814 36 L CB 0.959 43.068 42.059 0.084 0.000 1.203 36 L HN 0.633 nan 8.230 nan 0.000 0.423 37 R N 4.028 124.631 120.500 0.173 0.000 2.312 37 R HA 0.341 4.680 4.340 -0.002 0.000 0.311 37 R C -1.151 175.265 176.300 0.194 0.000 1.004 37 R CA -0.484 55.696 56.100 0.133 0.000 0.902 37 R CB 1.005 31.396 30.300 0.151 0.000 1.073 37 R HN 0.785 nan 8.270 nan 0.000 0.457 38 D N 2.708 123.183 120.400 0.125 0.000 2.758 38 D HA 0.093 4.732 4.640 -0.002 0.000 0.279 38 D C 0.415 176.783 176.300 0.113 0.000 1.111 38 D CA -0.811 53.270 54.000 0.135 0.000 1.109 38 D CB 0.438 41.279 40.800 0.068 0.000 1.428 38 D HN 0.622 nan 8.370 nan 0.000 0.586 39 R N -0.624 119.937 120.500 0.102 0.000 2.328 39 R HA 0.016 4.355 4.340 -0.002 0.000 0.207 39 R C 0.930 177.263 176.300 0.055 0.000 1.056 39 R CA 1.369 57.519 56.100 0.082 0.000 1.016 39 R CB -0.516 29.831 30.300 0.079 0.000 0.872 39 R HN 0.342 nan 8.270 nan 0.000 0.471 40 S N -1.499 114.229 115.700 0.045 0.000 2.559 40 S HA 0.423 4.892 4.470 -0.002 0.000 0.226 40 S C 0.635 175.248 174.600 0.022 0.000 1.000 40 S CA -0.083 58.136 58.200 0.032 0.000 0.948 40 S CB 1.069 64.286 63.200 0.028 0.000 0.870 40 S HN 0.648 nan 8.310 nan 0.000 0.497 41 G N 0.682 109.493 108.800 0.019 0.000 2.325 41 G HA2 0.306 4.265 3.960 -0.002 0.000 0.285 41 G HA3 0.306 4.265 3.960 -0.002 0.000 0.285 41 G C -1.160 173.731 174.900 -0.015 0.000 1.303 41 G CA -0.324 44.774 45.100 -0.003 0.000 0.970 41 G HN 1.312 nan 8.290 nan 0.000 0.490 42 V N -2.201 117.688 119.914 -0.042 0.000 2.628 42 V HA 0.921 5.040 4.120 -0.002 0.000 0.306 42 V C -0.301 175.792 176.094 -0.001 0.000 1.045 42 V CA -0.455 61.817 62.300 -0.046 0.000 0.905 42 V CB 1.286 33.015 31.823 -0.157 0.000 0.997 42 V HN 2.091 nan 8.190 nan 0.000 0.436 43 V N 4.234 124.165 119.914 0.029 0.000 2.823 43 V HA 0.552 4.671 4.120 -0.002 0.000 0.312 43 V C -0.345 175.795 176.094 0.077 0.000 1.072 43 V CA -0.514 61.813 62.300 0.046 0.000 0.937 43 V CB 1.996 33.842 31.823 0.039 0.000 1.013 43 V HN 1.235 nan 8.190 nan 0.000 0.430 44 Q N 3.108 122.964 119.800 0.092 0.000 2.286 44 Q HA 0.602 4.941 4.340 -0.002 0.000 0.257 44 Q C -1.496 174.580 176.000 0.128 0.000 0.941 44 Q CA -0.366 55.521 55.803 0.139 0.000 0.912 44 Q CB 1.643 30.480 28.738 0.165 0.000 1.192 44 Q HN 0.693 nan 8.270 nan 0.000 0.410 45 V N 4.586 124.580 119.914 0.132 0.000 2.495 45 V HA 0.433 4.552 4.120 -0.002 0.000 0.298 45 V C -0.465 175.653 176.094 0.040 0.000 1.031 45 V CA -0.758 61.586 62.300 0.074 0.000 0.871 45 V CB 1.861 33.712 31.823 0.047 0.000 0.988 45 V HN 0.605 nan 8.190 nan 0.000 0.432 46 V N 3.755 123.653 119.914 -0.027 0.000 2.581 46 V HA 0.865 4.984 4.120 -0.002 0.000 0.303 46 V C 0.184 176.182 176.094 -0.161 0.000 1.041 46 V CA 0.035 62.227 62.300 -0.180 0.000 0.907 46 V CB 1.730 33.443 31.823 -0.184 0.000 0.994 46 V HN 1.071 nan 8.190 nan 0.000 0.442 47 T N 1.792 116.211 114.554 -0.225 0.000 2.663 47 T HA 0.764 5.113 4.350 -0.002 0.000 0.297 47 T C -0.735 173.864 174.700 -0.170 0.000 1.505 47 T CA 0.197 62.207 62.100 -0.150 0.000 1.024 47 T CB 1.337 70.147 68.868 -0.097 0.000 1.865 47 T HN 1.444 nan 8.240 nan 0.000 0.453 48 G N -1.807 106.925 108.800 -0.113 0.000 2.519 48 G HA2 0.580 4.539 3.960 -0.002 0.000 0.292 48 G HA3 0.580 4.539 3.960 -0.002 0.000 0.292 48 G C 0.546 175.407 174.900 -0.064 0.000 1.507 48 G CA 0.719 45.760 45.100 -0.097 0.000 0.806 48 G HN 1.925 nan 8.290 nan 0.000 0.523 49 G N -0.025 108.743 108.800 -0.053 0.000 5.306 49 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.318 49 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.318 49 G C 1.002 175.880 174.900 -0.037 0.000 1.413 49 G CA 1.084 46.161 45.100 -0.039 0.000 0.981 49 G HN 2.135 nan 8.290 nan 0.000 0.788 50 L N 0.206 121.407 121.223 -0.036 0.000 2.640 50 L HA 0.308 4.646 4.340 -0.002 0.000 0.300 50 L C 0.744 177.593 176.870 -0.035 0.000 1.259 50 L CA 0.279 55.099 54.840 -0.032 0.000 0.879 50 L CB -0.121 41.919 42.059 -0.031 0.000 1.125 50 L HN 0.401 nan 8.230 nan 0.000 0.507 51 K N 3.796 124.178 120.400 -0.030 0.000 2.451 51 K HA 0.311 4.630 4.320 -0.002 0.000 0.280 51 K C -0.588 175.991 176.600 -0.035 0.000 1.020 51 K CA 0.011 56.278 56.287 -0.033 0.000 1.008 51 K CB 0.417 32.901 32.500 -0.027 0.000 0.917 51 K HN 0.472 nan 8.250 nan 0.000 0.478 52 L N 5.417 126.613 121.223 -0.044 0.000 2.307 52 L HA 0.362 4.701 4.340 -0.002 0.000 0.284 52 L C -1.946 174.896 176.870 -0.047 0.000 1.023 52 L CA -2.419 52.393 54.840 -0.046 0.000 0.810 52 L CB 1.217 43.240 42.059 -0.059 0.000 1.231 52 L HN 0.426 nan 8.230 nan 0.000 0.423 53 P HA 0.083 nan 4.420 nan 0.000 0.270 53 P C -0.277 176.998 177.300 -0.041 0.000 1.227 53 P CA -0.404 62.680 63.100 -0.026 0.000 0.788 53 P CB 0.475 32.171 31.700 -0.007 0.000 0.926 54 L N 2.049 123.251 121.223 -0.035 0.000 2.499 54 L HA 0.081 4.420 4.340 -0.002 0.000 0.281 54 L C -1.830 175.020 176.870 -0.034 0.000 1.234 54 L CA -1.453 53.357 54.840 -0.050 0.000 0.839 54 L CB -0.456 41.585 42.059 -0.029 0.000 1.104 54 L HN 0.285 nan 8.230 nan 0.000 0.500 55 P HA -0.035 nan 4.420 nan 0.000 0.266 55 P C -0.010 177.318 177.300 0.048 0.000 1.193 55 P CA 0.370 63.466 63.100 -0.006 0.000 0.770 55 P CB 0.513 32.216 31.700 0.005 0.000 0.836 56 E N -0.905 119.358 120.200 0.104 0.000 4.289 56 E HA -0.125 4.224 4.350 -0.002 0.000 0.375 56 E C -0.675 176.070 176.600 0.241 0.000 0.624 56 E CA 0.851 57.336 56.400 0.142 0.000 1.443 56 E CB -1.962 27.769 29.700 0.051 0.000 1.807 56 E HN 0.385 nan 8.360 nan 0.000 0.378 57 S N 0.211 116.020 115.700 0.180 0.000 2.548 57 S HA 0.650 5.119 4.470 -0.002 0.000 0.277 57 S C 0.367 175.056 174.600 0.147 0.000 1.315 57 S CA -0.049 58.242 58.200 0.152 0.000 1.050 57 S CB 1.451 64.692 63.200 0.068 0.000 0.918 57 S HN 0.483 nan 8.310 nan 0.000 0.497 58 A N 3.707 126.565 122.820 0.064 0.000 2.450 58 A HA 0.547 4.866 4.320 -0.002 0.000 0.255 58 A C -0.234 177.276 177.584 -0.124 0.000 1.096 58 A CA -0.155 51.770 52.037 -0.186 0.000 0.778 58 A CB -0.204 18.664 19.000 -0.220 0.000 1.031 58 A HN 0.811 nan 8.150 nan 0.000 0.494 59 L N 1.787 122.914 121.223 -0.161 0.000 2.350 59 L HA 0.657 4.996 4.340 -0.002 0.000 0.260 59 L C 0.200 177.015 176.870 -0.092 0.000 1.015 59 L CA -0.734 54.054 54.840 -0.087 0.000 0.821 59 L CB 2.284 44.319 42.059 -0.040 0.000 1.370 59 L HN 0.858 nan 8.230 nan 0.000 0.416 60 R N 1.520 121.984 120.500 -0.061 0.000 2.451 60 R HA 0.668 5.007 4.340 -0.002 0.000 0.307 60 R C -2.022 174.256 176.300 -0.036 0.000 0.965 60 R CA -0.417 55.651 56.100 -0.052 0.000 0.865 60 R CB 1.744 32.015 30.300 -0.047 0.000 1.174 60 R HN 0.415 nan 8.270 nan 0.000 0.455 61 V N 5.370 125.264 119.914 -0.033 0.000 2.407 61 V HA 0.443 4.562 4.120 -0.002 0.000 0.291 61 V C -0.143 175.937 176.094 -0.023 0.000 1.018 61 V CA -0.770 61.516 62.300 -0.024 0.000 0.842 61 V CB 1.531 33.345 31.823 -0.015 0.000 0.996 61 V HN 0.671 nan 8.190 nan 0.000 0.426 62 R N 3.107 123.595 120.500 -0.021 0.000 2.255 62 R HA 0.721 5.060 4.340 -0.002 0.000 0.326 62 R C 0.008 176.299 176.300 -0.014 0.000 0.986 62 R CA 0.031 56.120 56.100 -0.019 0.000 0.847 62 R CB 1.458 31.748 30.300 -0.017 0.000 1.111 62 R HN 0.941 nan 8.270 nan 0.000 0.452 63 G N 2.657 111.451 108.800 -0.011 0.000 2.606 63 G HA2 0.322 4.281 3.960 -0.002 0.000 0.300 63 G HA3 0.322 4.281 3.960 -0.002 0.000 0.300 63 G C -2.202 172.699 174.900 0.001 0.000 1.360 63 G CA -0.763 44.334 45.100 -0.006 0.000 0.783 63 G HN 0.465 nan 8.290 nan 0.000 0.484 64 L N 0.962 122.188 121.223 0.006 0.000 2.282 64 L HA 0.687 5.026 4.340 -0.002 0.000 0.288 64 L C 0.076 176.960 176.870 0.022 0.000 1.033 64 L CA -0.638 54.211 54.840 0.016 0.000 0.807 64 L CB 1.591 43.659 42.059 0.014 0.000 1.209 64 L HN 0.338 nan 8.230 nan 0.000 0.423 65 V N 5.907 125.841 119.914 0.033 0.000 2.637 65 V HA 0.393 4.511 4.120 -0.002 0.000 0.296 65 V C 0.022 176.140 176.094 0.039 0.000 1.046 65 V CA -0.204 62.120 62.300 0.041 0.000 1.066 65 V CB 1.109 32.969 31.823 0.061 0.000 0.968 65 V HN 0.593 nan 8.190 nan 0.000 0.483 66 V N 3.891 123.828 119.914 0.039 0.000 2.888 66 V HA 0.351 4.469 4.120 -0.002 0.000 0.309 66 V C -0.304 175.813 176.094 0.039 0.000 1.114 66 V CA -0.922 61.400 62.300 0.036 0.000 0.940 66 V CB 2.236 34.080 31.823 0.035 0.000 1.021 66 V HN 0.911 nan 8.190 nan 0.000 0.426 67 E N 2.599 122.819 120.200 0.034 0.000 2.313 67 E HA 0.449 4.797 4.350 -0.002 0.000 0.276 67 E C -0.554 176.068 176.600 0.036 0.000 1.031 67 E CA -0.164 56.255 56.400 0.033 0.000 0.857 67 E CB 1.088 30.804 29.700 0.026 0.000 1.040 67 E HN 0.621 nan 8.360 nan 0.000 0.408 68 N N 0.705 119.428 118.700 0.038 0.000 2.648 68 N HA 0.180 4.919 4.740 -0.002 0.000 0.272 68 N C -0.168 175.363 175.510 0.035 0.000 1.118 68 N CA -0.045 53.029 53.050 0.041 0.000 0.973 68 N CB 0.947 39.468 38.487 0.058 0.000 1.565 68 N HN 0.431 nan 8.380 nan 0.000 0.542 69 A N 3.052 125.888 122.820 0.027 0.000 1.940 69 A HA -0.164 4.155 4.320 -0.002 0.000 0.219 69 A C 1.668 179.262 177.584 0.017 0.000 1.176 69 A CA 1.349 53.398 52.037 0.019 0.000 0.631 69 A CB -0.247 18.762 19.000 0.015 0.000 0.814 69 A HN 0.751 nan 8.150 nan 0.000 0.446 70 K N -0.029 120.383 120.400 0.020 0.000 2.209 70 K HA 0.063 4.381 4.320 -0.002 0.000 0.204 70 K C 0.969 177.573 176.600 0.005 0.000 1.048 70 K CA 0.591 56.883 56.287 0.008 0.000 0.940 70 K CB -0.432 32.077 32.500 0.014 0.000 0.729 70 K HN 0.470 nan 8.250 nan 0.000 0.451 71 A N 2.690 125.528 122.820 0.030 0.000 2.388 71 A HA 0.253 4.572 4.320 -0.002 0.000 0.257 71 A C -2.396 175.204 177.584 0.027 0.000 1.095 71 A CA -1.477 50.584 52.037 0.040 0.000 0.791 71 A CB -0.012 19.028 19.000 0.067 0.000 1.029 71 A HN -0.070 nan 8.150 nan 0.000 0.489 72 P HA 0.279 nan 4.420 nan 0.000 0.267 72 P C 0.948 178.262 177.300 0.023 0.000 1.209 72 P CA 1.718 64.831 63.100 0.020 0.000 0.763 72 P CB 0.675 32.389 31.700 0.024 0.000 0.816 73 G N 3.144 111.954 108.800 0.017 0.000 2.179 73 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.260 73 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.260 73 G C 0.936 175.849 174.900 0.021 0.000 0.977 73 G CA 0.331 45.441 45.100 0.017 0.000 0.641 73 G HN 1.006 nan 8.290 nan 0.000 0.533 74 G N -1.443 107.370 108.800 0.023 0.000 2.184 74 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.264 74 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.264 74 G C 0.300 175.219 174.900 0.032 0.000 0.975 74 G CA 0.958 46.073 45.100 0.025 0.000 0.642 74 G HN 1.468 nan 8.290 nan 0.000 0.536 75 L N 0.314 121.559 121.223 0.037 0.000 2.362 75 L HA 0.782 5.121 4.340 -0.002 0.000 0.271 75 L C 0.050 176.951 176.870 0.052 0.000 1.002 75 L CA -0.897 53.969 54.840 0.043 0.000 0.818 75 L CB 2.046 44.129 42.059 0.040 0.000 1.298 75 L HN 0.522 nan 8.230 nan 0.000 0.420 76 E N 1.431 121.665 120.200 0.057 0.000 2.413 76 E HA 0.668 5.017 4.350 -0.002 0.000 0.277 76 E C -1.871 174.762 176.600 0.054 0.000 0.958 76 E CA -0.887 55.554 56.400 0.069 0.000 0.779 76 E CB 2.606 32.364 29.700 0.096 0.000 1.278 76 E HN 0.188 nan 8.360 nan 0.000 0.456 77 V N 1.731 121.675 119.914 0.050 0.000 2.448 77 V HA 0.231 4.350 4.120 -0.002 0.000 0.295 77 V C -0.566 175.539 176.094 0.019 0.000 1.025 77 V CA -0.725 61.593 62.300 0.030 0.000 0.859 77 V CB 1.451 33.287 31.823 0.022 0.000 0.988 77 V HN 0.639 nan 8.190 nan 0.000 0.431 78 Q N 3.374 123.179 119.800 0.009 0.000 2.361 78 Q HA 0.586 4.925 4.340 -0.002 0.000 0.250 78 Q C 0.168 176.160 176.000 -0.013 0.000 1.023 78 Q CA -0.246 55.552 55.803 -0.008 0.000 0.915 78 Q CB 1.504 30.238 28.738 -0.006 0.000 1.238 78 Q HN 0.891 nan 8.270 nan 0.000 0.451 79 A N 2.976 125.782 122.820 -0.023 0.000 2.388 79 A HA 0.155 4.474 4.320 -0.002 0.000 0.257 79 A C 0.372 177.942 177.584 -0.024 0.000 1.095 79 A CA -0.193 51.831 52.037 -0.022 0.000 0.791 79 A CB 0.477 19.462 19.000 -0.026 0.000 1.029 79 A HN 0.811 nan 8.150 nan 0.000 0.489 80 K N 0.120 120.509 120.400 -0.018 0.000 2.391 80 K HA 0.175 4.494 4.320 -0.002 0.000 0.197 80 K C 0.101 176.690 176.600 -0.018 0.000 1.087 80 K CA 0.436 56.712 56.287 -0.018 0.000 1.012 80 K CB 0.782 33.275 32.500 -0.012 0.000 0.925 80 K HN 0.812 nan 8.250 nan 0.000 0.547 81 E N 0.924 121.113 120.200 -0.019 0.000 2.321 81 E HA 0.210 4.559 4.350 -0.002 0.000 0.281 81 E C -1.795 174.793 176.600 -0.021 0.000 0.910 81 E CA -0.498 55.890 56.400 -0.019 0.000 0.770 81 E CB 2.221 31.911 29.700 -0.017 0.000 1.225 81 E HN -0.208 nan 8.360 nan 0.000 0.417 82 V N 4.241 124.142 119.914 -0.022 0.000 2.325 82 V HA 0.295 4.414 4.120 -0.002 0.000 0.280 82 V C -0.258 175.823 176.094 -0.022 0.000 1.016 82 V CA -0.661 61.626 62.300 -0.022 0.000 0.818 82 V CB 1.295 33.104 31.823 -0.023 0.000 1.019 82 V HN 0.650 nan 8.190 nan 0.000 0.434 83 E N 3.721 123.906 120.200 -0.024 0.000 2.231 83 E HA 0.599 4.948 4.350 -0.002 0.000 0.277 83 E C -1.296 175.288 176.600 -0.027 0.000 0.999 83 E CA -0.574 55.811 56.400 -0.024 0.000 0.827 83 E CB 2.011 31.696 29.700 -0.025 0.000 1.101 83 E HN 0.453 nan 8.360 nan 0.000 0.393 84 V N 6.717 126.618 119.914 -0.022 0.000 2.328 84 V HA 0.130 4.249 4.120 -0.002 0.000 0.278 84 V C 0.993 177.073 176.094 -0.022 0.000 1.021 84 V CA -0.336 61.951 62.300 -0.021 0.000 0.838 84 V CB 1.010 32.825 31.823 -0.013 0.000 0.999 84 V HN 0.789 nan 8.190 nan 0.000 0.447 85 L N 2.529 123.732 121.223 -0.033 0.000 2.307 85 L HA 0.254 4.593 4.340 -0.002 0.000 0.211 85 L C 0.956 177.816 176.870 -0.016 0.000 1.099 85 L CA 0.840 55.660 54.840 -0.033 0.000 0.816 85 L CB 0.252 42.276 42.059 -0.059 0.000 0.952 85 L HN 0.675 nan 8.230 nan 0.000 0.455 86 S N -0.441 115.256 115.700 -0.006 0.000 2.481 86 S HA 0.350 4.818 4.470 -0.002 0.000 0.262 86 S C -2.734 171.888 174.600 0.037 0.000 1.061 86 S CA -0.928 57.284 58.200 0.020 0.000 1.039 86 S CB 1.097 64.319 63.200 0.036 0.000 1.170 86 S HN -0.218 nan 8.310 nan 0.000 0.437 87 P HA 0.409 nan 4.420 nan 0.000 0.275 87 P C -0.907 176.419 177.300 0.043 0.000 1.227 87 P CA -0.322 62.796 63.100 0.030 0.000 0.781 87 P CB 0.726 32.435 31.700 0.016 0.000 0.906 88 A N 3.130 125.978 122.820 0.046 0.000 2.363 88 A HA 0.268 4.587 4.320 -0.002 0.000 0.270 88 A C 1.132 178.733 177.584 0.027 0.000 1.121 88 A CA -0.350 51.715 52.037 0.047 0.000 0.800 88 A CB -0.352 18.677 19.000 0.049 0.000 1.052 88 A HN 0.608 nan 8.150 nan 0.000 0.493 89 L N 0.750 121.990 121.223 0.029 0.000 2.249 89 L HA 0.120 4.458 4.340 -0.002 0.000 0.207 89 L C 0.707 177.585 176.870 0.013 0.000 1.090 89 L CA 0.887 55.739 54.840 0.019 0.000 0.802 89 L CB -0.275 41.797 42.059 0.022 0.000 0.947 89 L HN 0.727 nan 8.230 nan 0.000 0.453 90 E N -0.718 119.492 120.200 0.017 0.000 2.369 90 E HA 0.396 4.745 4.350 -0.002 0.000 0.270 90 E C -2.445 174.156 176.600 0.002 0.000 0.909 90 E CA -2.181 54.224 56.400 0.009 0.000 0.775 90 E CB 1.333 31.042 29.700 0.015 0.000 1.270 90 E HN -0.160 nan 8.360 nan 0.000 0.445 91 P HA 0.004 nan 4.420 nan 0.000 0.269 91 P C -0.566 176.712 177.300 -0.037 0.000 1.215 91 P CA -0.206 62.883 63.100 -0.019 0.000 0.780 91 P CB 0.250 31.938 31.700 -0.020 0.000 0.898 92 T N -0.107 114.416 114.554 -0.051 0.000 2.918 92 T HA 0.162 4.511 4.350 -0.002 0.000 0.302 92 T C -1.635 172.949 174.700 -0.194 0.000 1.045 92 T CA -1.155 60.878 62.100 -0.112 0.000 1.114 92 T CB -0.150 68.646 68.868 -0.120 0.000 0.965 92 T HN 0.220 nan 8.240 nan 0.000 0.540 93 P HA 0.023 nan 4.420 nan 0.000 0.216 93 P C -0.082 176.946 177.300 -0.454 0.000 1.150 93 P CA 0.555 63.319 63.100 -0.561 0.000 0.837 93 P CB 0.053 30.921 31.700 -1.387 0.000 0.786 94 V N -0.671 119.010 119.914 -0.389 0.000 2.769 94 V HA 0.212 4.331 4.120 -0.002 0.000 0.312 94 V C 0.102 176.064 176.094 -0.219 0.000 1.061 94 V CA -1.010 61.127 62.300 -0.272 0.000 0.931 94 V CB 2.132 33.809 31.823 -0.244 0.000 1.010 94 V HN -0.156 nan 8.190 nan 0.000 0.433 95 E N 2.591 122.655 120.200 -0.226 0.000 1.791 95 E HA 0.204 4.553 4.350 -0.002 0.000 0.263 95 E C 0.842 177.249 176.600 -0.322 0.000 1.213 95 E CA -0.063 56.187 56.400 -0.249 0.000 0.991 95 E CB 0.321 29.825 29.700 -0.328 0.000 1.068 95 E HN 0.527 nan 8.360 nan 0.000 0.417 96 I N 3.722 124.140 120.570 -0.254 0.000 2.113 96 I HA -0.296 3.873 4.170 -0.002 0.000 0.242 96 I C -0.737 175.209 176.117 -0.285 0.000 1.057 96 I CA 1.431 62.584 61.300 -0.246 0.000 1.314 96 I CB -1.205 36.670 38.000 -0.208 0.000 1.022 96 I HN 0.374 nan 8.210 nan 0.000 0.408 97 P HA -0.181 nan 4.420 nan 0.000 0.216 97 P C 0.751 177.867 177.300 -0.307 0.000 1.150 97 P CA 1.561 64.470 63.100 -0.318 0.000 0.843 97 P CB -0.088 31.281 31.700 -0.552 0.000 0.787 98 K N -0.241 119.826 120.400 -0.554 0.000 2.551 98 K HA 0.089 4.408 4.320 -0.002 0.000 0.204 98 K C 0.252 176.268 176.600 -0.973 0.000 1.033 98 K CA 0.101 55.822 56.287 -0.943 0.000 1.187 98 K CB -0.089 31.746 32.500 -1.108 0.000 0.900 98 K HN 0.393 nan 8.250 nan 0.000 0.499 99 E N 0.550 120.493 120.200 -0.428 0.000 2.280 99 E HA 0.068 4.417 4.350 -0.002 0.000 0.264 99 E C 0.355 176.967 176.600 0.019 0.000 1.064 99 E CA -0.304 55.964 56.400 -0.219 0.000 0.900 99 E CB 1.091 30.713 29.700 -0.130 0.000 1.123 99 E HN 0.142 nan 8.360 nan 0.000 0.418 100 E N 1.062 121.337 120.200 0.125 0.000 2.112 100 E HA -0.085 4.264 4.350 -0.002 0.000 0.190 100 E C 0.643 177.287 176.600 0.073 0.000 0.979 100 E CA 0.368 56.819 56.400 0.085 0.000 0.814 100 E CB -0.073 29.713 29.700 0.144 0.000 0.762 100 E HN 0.491 nan 8.360 nan 0.000 0.460 101 W N 1.431 122.727 121.300 -0.007 0.000 1.959 101 W HA -0.155 4.504 4.660 -0.002 0.000 0.352 101 W C 1.015 177.519 176.519 -0.026 0.000 1.348 101 W CA 0.152 57.489 57.345 -0.014 0.000 1.411 101 W CB 0.411 29.857 29.460 -0.023 0.000 1.318 101 W HN -0.011 nan 8.180 nan 0.000 0.669 102 R N -0.462 119.801 120.500 -0.395 0.000 3.785 102 R HA -0.192 4.147 4.340 -0.002 0.000 0.476 102 R C -0.988 175.153 176.300 -0.264 0.000 0.905 102 R CA 1.747 57.513 56.100 -0.556 0.000 1.412 102 R CB -2.100 27.459 30.300 -1.234 0.000 2.077 102 R HN 1.406 nan 8.270 nan 0.000 0.504 103 A N 0.323 123.046 122.820 -0.161 0.000 2.437 103 A HA 0.654 4.973 4.320 -0.002 0.000 0.293 103 A C -0.770 176.810 177.584 -0.006 0.000 1.038 103 A CA -0.545 51.445 52.037 -0.079 0.000 0.708 103 A CB 0.904 19.841 19.000 -0.104 0.000 1.251 103 A HN 0.219 nan 8.150 nan 0.000 0.409 104 N N 2.733 121.443 118.700 0.017 0.000 2.329 104 N HA 0.075 4.814 4.740 -0.002 0.000 0.237 104 N C -1.671 173.865 175.510 0.043 0.000 1.258 104 N CA -0.884 52.189 53.050 0.039 0.000 0.866 104 N CB 0.451 38.959 38.487 0.036 0.000 1.102 104 N HN 0.316 nan 8.380 nan 0.000 0.440 105 P HA -0.107 nan 4.420 nan 0.000 0.215 105 P C 0.436 177.749 177.300 0.021 0.000 1.157 105 P CA 1.321 64.474 63.100 0.088 0.000 0.868 105 P CB 0.257 32.042 31.700 0.141 0.000 0.788 106 D N -1.735 118.677 120.400 0.019 0.000 2.310 106 D HA -0.063 4.576 4.640 -0.002 0.000 0.212 106 D C 1.617 177.900 176.300 -0.028 0.000 0.965 106 D CA 1.090 55.085 54.000 -0.009 0.000 0.879 106 D CB -0.489 40.312 40.800 0.001 0.000 0.921 106 D HN 0.201 nan 8.370 nan 0.000 0.510 107 T N 0.799 115.352 114.554 -0.002 0.000 2.894 107 T HA 0.042 4.391 4.350 -0.002 0.000 0.258 107 T C 2.246 176.971 174.700 0.041 0.000 1.043 107 T CA 0.155 62.272 62.100 0.029 0.000 1.141 107 T CB 0.022 68.941 68.868 0.084 0.000 0.873 107 T HN 0.117 nan 8.240 nan 0.000 0.449 108 L N 0.806 122.027 121.223 -0.002 0.000 2.081 108 L HA -0.072 4.267 4.340 -0.002 0.000 0.212 108 L C 2.426 179.247 176.870 -0.081 0.000 1.080 108 L CA 1.134 55.949 54.840 -0.042 0.000 0.754 108 L CB -0.585 41.413 42.059 -0.101 0.000 0.893 108 L HN 0.244 nan 8.230 nan 0.000 0.433 109 L N -0.420 120.736 121.223 -0.112 0.000 2.156 109 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 109 L C 2.276 179.088 176.870 -0.097 0.000 1.095 109 L CA 1.028 55.800 54.840 -0.115 0.000 0.770 109 L CB 0.020 42.012 42.059 -0.112 0.000 0.914 109 L HN 0.164 nan 8.230 nan 0.000 0.439 110 E N -0.934 119.166 120.200 -0.167 0.000 2.482 110 E HA -0.097 4.252 4.350 -0.002 0.000 0.196 110 E C 0.055 176.367 176.600 -0.480 0.000 1.047 110 E CA 0.826 57.029 56.400 -0.329 0.000 0.869 110 E CB 0.117 29.532 29.700 -0.476 0.000 0.836 110 E HN 0.589 nan 8.360 nan 0.000 0.520 111 Y N -1.416 118.842 120.300 -0.071 0.000 2.715 111 Y HA 0.256 4.805 4.550 -0.002 0.000 0.255 111 Y C 1.497 177.173 175.900 -0.372 0.000 1.139 111 Y CA -0.720 57.225 58.100 -0.259 0.000 1.151 111 Y CB 0.572 38.851 38.460 -0.301 0.000 1.201 111 Y HN -0.179 nan 8.280 nan 0.000 0.556 112 R N 0.660 121.145 120.500 -0.024 0.000 2.165 112 R HA -0.271 4.068 4.340 -0.002 0.000 0.254 112 R C 1.652 177.969 176.300 0.028 0.000 1.153 112 R CA 2.359 58.458 56.100 -0.002 0.000 0.971 112 R CB -1.138 29.225 30.300 0.105 0.000 0.878 112 R HN 0.738 nan 8.270 nan 0.000 0.449 113 Y N -1.701 118.706 120.300 0.179 0.000 2.556 113 Y HA -0.045 4.504 4.550 -0.002 0.000 0.290 113 Y C 1.975 177.932 175.900 0.096 0.000 1.149 113 Y CA 0.798 59.008 58.100 0.184 0.000 1.329 113 Y CB -0.388 38.158 38.460 0.143 0.000 0.975 113 Y HN -0.081 nan 8.280 nan 0.000 0.561 114 V N -0.371 119.349 119.914 -0.323 0.000 3.229 114 V HA -0.076 4.043 4.120 -0.002 0.000 0.239 114 V C 2.126 178.102 176.094 -0.197 0.000 1.390 114 V CA 1.208 63.364 62.300 -0.241 0.000 1.231 114 V CB 0.046 31.668 31.823 -0.336 0.000 1.025 114 V HN 0.577 nan 8.190 nan 0.000 0.461 115 T N -1.223 113.208 114.554 -0.205 0.000 2.915 115 T HA -0.118 4.230 4.350 -0.002 0.000 0.269 115 T C 1.933 176.561 174.700 -0.121 0.000 1.071 115 T CA 1.678 63.688 62.100 -0.150 0.000 1.132 115 T CB -0.520 68.273 68.868 -0.124 0.000 0.878 115 T HN 0.376 nan 8.240 nan 0.000 0.479 116 L N 0.275 121.425 121.223 -0.121 0.000 2.447 116 L HA 0.005 4.344 4.340 -0.002 0.000 0.225 116 L C 2.831 179.647 176.870 -0.089 0.000 1.148 116 L CA 0.999 55.769 54.840 -0.118 0.000 0.808 116 L CB -0.249 41.723 42.059 -0.145 0.000 0.928 116 L HN 0.307 nan 8.230 nan 0.000 0.448 117 R N -0.484 119.958 120.500 -0.097 0.000 2.236 117 R HA 0.027 4.366 4.340 -0.002 0.000 0.208 117 R C 1.087 177.367 176.300 -0.033 0.000 1.036 117 R CA 0.339 56.380 56.100 -0.099 0.000 1.001 117 R CB -0.258 29.937 30.300 -0.176 0.000 0.896 117 R HN 0.291 nan 8.270 nan 0.000 0.464 118 G N 0.709 109.497 108.800 -0.020 0.000 2.491 118 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.238 118 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.238 118 G C 0.350 175.273 174.900 0.037 0.000 1.277 118 G CA -0.387 44.737 45.100 0.039 0.000 0.851 118 G HN 0.186 nan 8.290 nan 0.000 0.573 119 E N 0.906 121.139 120.200 0.055 0.000 2.085 119 E HA -0.140 4.209 4.350 -0.002 0.000 0.194 119 E C 2.209 178.828 176.600 0.032 0.000 0.994 119 E CA 1.131 57.547 56.400 0.026 0.000 0.801 119 E CB 0.061 29.762 29.700 0.002 0.000 0.743 119 E HN 0.545 nan 8.360 nan 0.000 0.453 120 K N -0.111 120.314 120.400 0.043 0.000 2.296 120 K HA 0.037 4.356 4.320 -0.002 0.000 0.200 120 K C 1.990 178.622 176.600 0.053 0.000 1.048 120 K CA 0.563 56.882 56.287 0.053 0.000 0.966 120 K CB 0.186 32.726 32.500 0.068 0.000 0.754 120 K HN 0.011 nan 8.250 nan 0.000 0.466 121 A N 2.392 125.230 122.820 0.031 0.000 1.872 121 A HA -0.179 4.140 4.320 -0.002 0.000 0.214 121 A C 2.077 179.656 177.584 -0.008 0.000 1.187 121 A CA 1.259 53.299 52.037 0.006 0.000 0.614 121 A CB -0.372 18.607 19.000 -0.035 0.000 0.826 121 A HN 0.343 nan 8.150 nan 0.000 0.442 122 R N -0.576 119.919 120.500 -0.009 0.000 2.236 122 R HA 0.304 4.643 4.340 -0.002 0.000 0.208 122 R C 2.015 178.322 176.300 0.011 0.000 1.036 122 R CA 1.026 57.119 56.100 -0.013 0.000 1.001 122 R CB -0.529 29.766 30.300 -0.009 0.000 0.896 122 R HN 0.289 nan 8.270 nan 0.000 0.464 123 A N 3.025 125.862 122.820 0.028 0.000 1.859 123 A HA -0.100 4.219 4.320 -0.002 0.000 0.217 123 A C -0.230 177.382 177.584 0.048 0.000 1.198 123 A CA 1.271 53.333 52.037 0.041 0.000 0.629 123 A CB -1.460 17.570 19.000 0.049 0.000 0.830 123 A HN 0.302 nan 8.150 nan 0.000 0.446 124 P HA -0.152 nan 4.420 nan 0.000 0.216 124 P C 1.464 178.789 177.300 0.040 0.000 1.153 124 P CA 0.997 64.130 63.100 0.054 0.000 0.858 124 P CB -0.193 31.545 31.700 0.063 0.000 0.789 125 L N -1.012 120.223 121.223 0.020 0.000 2.083 125 L HA -0.176 4.163 4.340 -0.002 0.000 0.209 125 L C 2.488 179.374 176.870 0.027 0.000 1.083 125 L CA 1.424 56.270 54.840 0.009 0.000 0.752 125 L CB -0.775 41.271 42.059 -0.021 0.000 0.899 125 L HN -0.064 nan 8.230 nan 0.000 0.433 126 K N 0.354 120.774 120.400 0.034 0.000 2.097 126 K HA -0.105 4.214 4.320 -0.002 0.000 0.205 126 K C 1.826 178.461 176.600 0.057 0.000 1.050 126 K CA 1.304 57.617 56.287 0.045 0.000 0.938 126 K CB -0.376 32.151 32.500 0.045 0.000 0.718 126 K HN 0.028 nan 8.250 nan 0.000 0.442 127 V N 0.992 120.945 119.914 0.065 0.000 2.358 127 V HA -0.213 3.906 4.120 -0.002 0.000 0.246 127 V C 2.551 178.690 176.094 0.076 0.000 1.047 127 V CA 2.115 64.466 62.300 0.085 0.000 1.035 127 V CB -0.514 31.372 31.823 0.104 0.000 0.658 127 V HN 0.519 nan 8.190 nan 0.000 0.452 128 Q N -0.060 119.775 119.800 0.058 0.000 2.170 128 Q HA -0.213 4.126 4.340 -0.002 0.000 0.203 128 Q C 2.186 178.212 176.000 0.044 0.000 0.976 128 Q CA 1.852 57.682 55.803 0.045 0.000 0.858 128 Q CB -0.240 28.517 28.738 0.032 0.000 0.907 128 Q HN 0.646 nan 8.270 nan 0.000 0.433 129 A N 0.600 123.449 122.820 0.049 0.000 1.902 129 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 129 A C 2.256 179.879 177.584 0.065 0.000 1.181 129 A CA 1.552 53.621 52.037 0.054 0.000 0.623 129 A CB -0.886 18.146 19.000 0.053 0.000 0.818 129 A HN 0.554 nan 8.150 nan 0.000 0.443 130 A N -0.119 122.743 122.820 0.071 0.000 1.873 130 A HA -0.023 4.296 4.320 -0.002 0.000 0.215 130 A C 2.143 179.779 177.584 0.087 0.000 1.186 130 A CA 1.423 53.508 52.037 0.080 0.000 0.616 130 A CB -0.661 18.392 19.000 0.089 0.000 0.823 130 A HN 0.464 nan 8.150 nan 0.000 0.442 131 L N -0.392 120.881 121.223 0.083 0.000 2.081 131 L HA -0.198 4.141 4.340 -0.002 0.000 0.212 131 L C 2.438 179.363 176.870 0.091 0.000 1.080 131 L CA 1.231 56.118 54.840 0.078 0.000 0.754 131 L CB -0.558 41.534 42.059 0.055 0.000 0.893 131 L HN 0.262 nan 8.230 nan 0.000 0.433 132 V N -0.664 119.295 119.914 0.074 0.000 2.591 132 V HA -0.194 3.925 4.120 -0.002 0.000 0.249 132 V C 2.599 178.783 176.094 0.150 0.000 1.053 132 V CA 1.334 63.689 62.300 0.090 0.000 1.068 132 V CB -0.613 31.232 31.823 0.036 0.000 0.689 132 V HN 0.418 nan 8.190 nan 0.000 0.462 133 R N 0.494 121.061 120.500 0.112 0.000 2.081 133 R HA -0.134 4.204 4.340 -0.002 0.000 0.235 133 R C 2.349 178.706 176.300 0.095 0.000 1.131 133 R CA 1.765 57.926 56.100 0.102 0.000 0.960 133 R CB -0.685 29.665 30.300 0.082 0.000 0.856 133 R HN 0.532 nan 8.270 nan 0.000 0.436 134 G N 0.404 109.262 108.800 0.097 0.000 2.421 134 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.216 134 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.216 134 G C 1.281 176.221 174.900 0.067 0.000 1.171 134 G CA 0.671 45.818 45.100 0.079 0.000 0.775 134 G HN 0.418 nan 8.290 nan 0.000 0.543 135 F N 1.708 121.621 119.950 -0.061 0.000 2.087 135 F HA -0.188 4.338 4.527 -0.002 0.000 0.299 135 F C 2.880 178.543 175.800 -0.228 0.000 1.100 135 F CA 2.226 60.149 58.000 -0.129 0.000 1.226 135 F CB -0.080 38.852 39.000 -0.114 0.000 0.983 135 F HN 0.014 nan 8.300 nan 0.000 0.479 136 R N -0.326 120.113 120.500 -0.101 0.000 2.073 136 R HA -0.101 4.238 4.340 -0.002 0.000 0.229 136 R C 2.496 178.664 176.300 -0.220 0.000 1.120 136 R CA 1.204 57.125 56.100 -0.299 0.000 0.967 136 R CB -0.547 29.779 30.300 0.043 0.000 0.862 136 R HN 0.293 nan 8.270 nan 0.000 0.436 137 R N 0.191 120.650 120.500 -0.068 0.000 2.094 137 R HA -0.241 4.097 4.340 -0.002 0.000 0.239 137 R C 2.161 178.425 176.300 -0.061 0.000 1.137 137 R CA 1.971 58.054 56.100 -0.029 0.000 0.943 137 R CB -0.483 29.829 30.300 0.021 0.000 0.850 137 R HN 0.229 nan 8.270 nan 0.000 0.433 138 Y N 1.240 121.425 120.300 -0.190 0.000 2.049 138 Y HA -0.244 4.305 4.550 -0.002 0.000 0.277 138 Y C 2.156 177.909 175.900 -0.246 0.000 1.143 138 Y CA 2.079 60.061 58.100 -0.196 0.000 1.115 138 Y CB -0.543 37.784 38.460 -0.221 0.000 0.975 138 Y HN 0.044 nan 8.280 nan 0.000 0.487 139 L N 0.062 121.112 121.223 -0.288 0.000 2.081 139 L HA -0.296 4.043 4.340 -0.002 0.000 0.212 139 L C 2.149 178.936 176.870 -0.139 0.000 1.080 139 L CA 1.550 56.107 54.840 -0.471 0.000 0.754 139 L CB -0.696 40.751 42.059 -1.019 0.000 0.893 139 L HN 0.329 nan 8.230 nan 0.000 0.433 140 D N -0.113 120.212 120.400 -0.125 0.000 2.084 140 D HA -0.213 4.426 4.640 -0.002 0.000 0.194 140 D C 2.231 178.514 176.300 -0.029 0.000 0.990 140 D CA 1.206 55.215 54.000 0.015 0.000 0.826 140 D CB -0.138 40.673 40.800 0.019 0.000 0.971 140 D HN 0.216 nan 8.370 nan 0.000 0.453 141 R N 0.366 120.795 120.500 -0.119 0.000 2.193 141 R HA -0.127 4.212 4.340 -0.002 0.000 0.229 141 R C 1.100 177.308 176.300 -0.153 0.000 1.110 141 R CA 1.022 57.037 56.100 -0.142 0.000 0.988 141 R CB 0.095 30.281 30.300 -0.190 0.000 0.871 141 R HN -0.044 nan 8.270 nan 0.000 0.458 142 Q N 0.354 120.058 119.800 -0.161 0.000 2.228 142 Q HA 0.061 4.400 4.340 -0.002 0.000 0.211 142 Q C -0.639 175.427 176.000 0.110 0.000 0.890 142 Q CA 0.344 56.122 55.803 -0.042 0.000 0.953 142 Q CB 0.407 29.119 28.738 -0.044 0.000 1.053 142 Q HN 0.250 nan 8.270 nan 0.000 0.471 143 D N -1.677 118.755 120.400 0.054 0.000 3.090 143 D HA -0.215 4.424 4.640 -0.002 0.000 0.215 143 D C -0.981 175.314 176.300 -0.010 0.000 1.140 143 D CA 0.389 54.390 54.000 0.001 0.000 0.937 143 D CB -1.056 39.710 40.800 -0.057 0.000 1.108 143 D HN 0.227 nan 8.370 nan 0.000 0.420 144 F N 0.457 120.397 119.950 -0.017 0.000 2.410 144 F HA 0.323 4.849 4.527 -0.002 0.000 0.334 144 F C 1.478 177.276 175.800 -0.002 0.000 1.134 144 F CA 0.408 58.434 58.000 0.044 0.000 1.227 144 F CB 1.089 40.180 39.000 0.151 0.000 1.194 144 F HN -0.329 nan 8.300 nan 0.000 0.571 145 T N 2.115 116.682 114.554 0.023 0.000 2.779 145 T HA 0.180 4.529 4.350 -0.002 0.000 0.280 145 T C -0.568 173.844 174.700 -0.479 0.000 0.987 145 T CA -0.761 61.168 62.100 -0.285 0.000 0.966 145 T CB 1.112 69.554 68.868 -0.710 0.000 0.933 145 T HN 0.510 nan 8.240 nan 0.000 0.442 146 E N 3.739 123.518 120.200 -0.702 0.000 2.316 146 E HA 0.386 4.735 4.350 -0.002 0.000 0.275 146 E C -0.307 175.800 176.600 -0.822 0.000 1.029 146 E CA -0.488 55.220 56.400 -1.153 0.000 0.871 146 E CB 0.432 29.606 29.700 -0.876 0.000 1.022 146 E HN 0.630 nan 8.360 nan 0.000 0.418 147 I N 0.459 120.537 120.570 -0.821 0.000 2.846 147 I HA 0.538 4.707 4.170 -0.002 0.000 0.307 147 I C -1.157 174.453 176.117 -0.845 0.000 1.053 147 I CA -1.186 59.755 61.300 -0.598 0.000 1.050 147 I CB 1.507 39.387 38.000 -0.199 0.000 1.239 147 I HN 0.326 nan 8.210 nan 0.000 0.439 148 F N 2.036 121.965 119.950 -0.035 0.000 2.500 148 F HA 0.497 5.023 4.527 -0.002 0.000 0.349 148 F C 0.458 176.222 175.800 -0.060 0.000 1.127 148 F CA -0.573 57.406 58.000 -0.036 0.000 0.998 148 F CB 1.924 40.907 39.000 -0.028 0.000 1.237 148 F HN 0.646 nan 8.300 nan 0.000 0.439 149 T N 0.031 114.610 114.554 0.041 0.000 2.949 149 T HA 0.748 5.097 4.350 -0.002 0.000 0.287 149 T C -2.036 172.603 174.700 -0.102 0.000 1.034 149 T CA -1.943 60.095 62.100 -0.103 0.000 1.018 149 T CB 1.229 70.016 68.868 -0.134 0.000 1.135 149 T HN 0.170 nan 8.240 nan 0.000 0.532 181 L N 1.223 122.467 121.223 0.035 0.000 1.990 181 L HA -0.056 4.282 4.340 -0.002 0.000 0.213 181 L C 1.849 178.684 176.870 -0.057 0.000 1.072 181 L CA 2.371 57.250 54.840 0.064 0.000 0.755 181 L CB -1.047 41.085 42.059 0.122 0.000 0.889 181 L HN 0.502 nan 8.230 nan 0.000 0.432 182 Y N 0.542 120.875 120.300 0.056 0.000 2.151 182 Y HA -0.282 4.267 4.550 -0.002 0.000 0.284 182 Y C 2.562 178.440 175.900 -0.036 0.000 1.166 182 Y CA 2.053 60.159 58.100 0.009 0.000 1.163 182 Y CB -0.780 37.698 38.460 0.031 0.000 0.974 182 Y HN 0.256 nan 8.280 nan 0.000 0.511 183 K N -0.055 120.418 120.400 0.121 0.000 2.063 183 K HA -0.247 4.072 4.320 -0.002 0.000 0.208 183 K C 2.074 178.637 176.600 -0.061 0.000 1.048 183 K CA 1.834 58.140 56.287 0.031 0.000 0.928 183 K CB -0.288 32.228 32.500 0.026 0.000 0.713 183 K HN 0.485 nan 8.250 nan 0.000 0.442 184 Q N 0.573 120.306 119.800 -0.112 0.000 2.020 184 Q HA -0.122 4.217 4.340 -0.002 0.000 0.202 184 Q C 2.241 178.054 176.000 -0.311 0.000 0.982 184 Q CA 1.369 57.005 55.803 -0.279 0.000 0.838 184 Q CB -0.226 28.382 28.738 -0.217 0.000 0.899 184 Q HN 0.336 nan 8.270 nan 0.000 0.423 185 I N 0.566 121.001 120.570 -0.225 0.000 2.194 185 I HA -0.295 3.873 4.170 -0.002 0.000 0.246 185 I C 2.183 178.192 176.117 -0.180 0.000 1.093 185 I CA 0.976 62.148 61.300 -0.213 0.000 1.355 185 I CB -0.305 37.631 38.000 -0.106 0.000 1.046 185 I HN 0.309 nan 8.210 nan 0.000 0.413 186 M N -0.164 119.367 119.600 -0.116 0.000 2.549 186 M HA -0.066 4.413 4.480 -0.002 0.000 0.260 186 M C 2.266 178.495 176.300 -0.119 0.000 1.076 186 M CA 0.947 56.181 55.300 -0.110 0.000 1.090 186 M CB -0.868 31.723 32.600 -0.015 0.000 1.418 186 M HN 0.129 nan 8.290 nan 0.000 0.486 187 V N 0.044 119.863 119.914 -0.159 0.000 2.358 187 V HA -0.139 3.980 4.120 -0.002 0.000 0.246 187 V C 2.392 178.392 176.094 -0.157 0.000 1.047 187 V CA 1.994 64.198 62.300 -0.159 0.000 1.035 187 V CB -1.246 30.414 31.823 -0.271 0.000 0.658 187 V HN 0.531 nan 8.190 nan 0.000 0.452 188 G N -1.008 107.669 108.800 -0.205 0.000 2.776 188 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.209 188 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.209 188 G C 1.225 176.028 174.900 -0.162 0.000 1.145 188 G CA 1.036 46.033 45.100 -0.171 0.000 0.791 188 G HN 0.433 nan 8.290 nan 0.000 0.530 189 V N -1.529 118.250 119.914 -0.225 0.000 3.151 189 V HA 0.340 4.459 4.120 -0.002 0.000 0.241 189 V C 1.531 177.381 176.094 -0.406 0.000 1.173 189 V CA 0.636 62.697 62.300 -0.398 0.000 1.154 189 V CB -0.166 31.277 31.823 -0.632 0.000 0.898 189 V HN 0.361 nan 8.190 nan 0.000 0.473 190 F N -0.823 119.091 119.950 -0.060 0.000 2.798 190 F HA 0.286 4.812 4.527 -0.002 0.000 0.328 190 F C 1.486 177.238 175.800 -0.080 0.000 1.098 190 F CA 0.215 58.175 58.000 -0.066 0.000 1.172 190 F CB 0.771 39.723 39.000 -0.081 0.000 1.072 190 F HN 0.041 nan 8.300 nan 0.000 0.555 191 E N 0.265 120.518 120.200 0.090 0.000 4.908 191 E HA -0.303 4.046 4.350 -0.002 0.000 0.164 191 E C 0.122 176.681 176.600 -0.070 0.000 1.196 191 E CA 1.644 58.075 56.400 0.051 0.000 2.347 191 E CB -0.807 28.967 29.700 0.122 0.000 1.786 191 E HN 0.374 nan 8.360 nan 0.000 0.456 192 R N 0.660 121.053 120.500 -0.178 0.000 2.473 192 R HA 0.511 4.850 4.340 -0.002 0.000 0.303 192 R C -0.711 175.480 176.300 -0.181 0.000 1.002 192 R CA -0.362 55.432 56.100 -0.511 0.000 0.884 192 R CB 2.294 31.750 30.300 -1.407 0.000 1.173 192 R HN 0.065 nan 8.270 nan 0.000 0.464 193 V N -0.151 119.845 119.914 0.136 0.000 2.962 193 V HA 0.803 4.922 4.120 -0.002 0.000 0.313 193 V C -1.012 175.296 176.094 0.357 0.000 1.099 193 V CA -1.107 61.315 62.300 0.204 0.000 0.971 193 V CB 1.610 33.485 31.823 0.087 0.000 1.028 193 V HN 0.761 nan 8.190 nan 0.000 0.430 194 Y N -0.467 119.918 120.300 0.142 0.000 2.615 194 Y HA 0.911 5.460 4.550 -0.002 0.000 0.341 194 Y C -0.770 175.147 175.900 0.028 0.000 1.089 194 Y CA -0.949 57.205 58.100 0.089 0.000 1.049 194 Y CB 2.057 40.545 38.460 0.046 0.000 1.296 194 Y HN 0.920 nan 8.280 nan 0.000 0.470 195 E N 0.980 121.328 120.200 0.245 0.000 2.335 195 E HA 0.558 4.907 4.350 -0.002 0.000 0.280 195 E C -2.181 174.506 176.600 0.144 0.000 0.918 195 E CA -0.947 55.491 56.400 0.063 0.000 0.765 195 E CB 2.672 32.346 29.700 -0.043 0.000 1.218 195 E HN 0.671 nan 8.360 nan 0.000 0.425 196 V N 2.917 122.899 119.914 0.113 0.000 2.259 196 V HA 0.696 4.815 4.120 -0.002 0.000 0.267 196 V C -0.294 175.810 176.094 0.016 0.000 1.051 196 V CA -0.179 62.141 62.300 0.033 0.000 0.830 196 V CB 0.377 32.242 31.823 0.069 0.000 1.080 196 V HN 0.651 nan 8.190 nan 0.000 0.467 197 A N 6.711 129.509 122.820 -0.037 0.000 2.475 197 A HA 0.985 5.304 4.320 -0.002 0.000 0.301 197 A C -3.099 174.386 177.584 -0.165 0.000 1.059 197 A CA -1.886 50.120 52.037 -0.052 0.000 0.710 197 A CB 2.116 21.110 19.000 -0.011 0.000 1.288 197 A HN 0.519 nan 8.150 nan 0.000 0.408 198 P HA 0.459 nan 4.420 nan 0.000 0.275 198 P C -0.536 176.409 177.300 -0.591 0.000 1.228 198 P CA -0.038 62.807 63.100 -0.426 0.000 0.786 198 P CB 1.008 32.474 31.700 -0.390 0.000 0.927 199 V N 1.265 120.619 119.914 -0.933 0.000 3.119 199 V HA 0.610 4.729 4.120 -0.002 0.000 0.311 199 V C -0.876 174.595 176.094 -1.038 0.000 1.259 199 V CA -0.573 61.214 62.300 -0.855 0.000 1.067 199 V CB 1.572 32.988 31.823 -0.679 0.000 1.123 199 V HN 0.599 nan 8.190 nan 0.000 0.463 212 N N 0.562 119.345 118.700 0.139 0.000 2.251 212 N HA -0.023 4.716 4.740 -0.002 0.000 0.181 212 N C 0.311 175.954 175.510 0.223 0.000 1.019 212 N CA 0.877 54.043 53.050 0.193 0.000 0.862 212 N CB 0.380 38.977 38.487 0.183 0.000 0.992 212 N HN 0.336 nan 8.380 nan 0.000 0.429 213 E N 0.038 120.303 120.200 0.109 0.000 2.255 213 E HA 0.181 4.530 4.350 -0.002 0.000 0.256 213 E C -1.434 175.114 176.600 -0.086 0.000 0.887 213 E CA -0.533 55.769 56.400 -0.163 0.000 0.782 213 E CB 0.772 30.291 29.700 -0.302 0.000 1.214 213 E HN 0.165 nan 8.360 nan 0.000 0.417 214 Y N 2.120 122.279 120.300 -0.235 0.000 2.598 214 Y HA 0.624 5.173 4.550 -0.002 0.000 0.340 214 Y C -1.365 174.431 175.900 -0.174 0.000 1.038 214 Y CA -1.571 56.438 58.100 -0.152 0.000 1.100 214 Y CB 0.844 39.253 38.460 -0.086 0.000 1.281 214 Y HN 0.354 nan 8.280 nan 0.000 0.488 215 L N 2.537 123.732 121.223 -0.046 0.000 2.290 215 L HA 0.528 4.867 4.340 -0.002 0.000 0.284 215 L C -0.247 176.594 176.870 -0.049 0.000 1.078 215 L CA 0.291 55.056 54.840 -0.125 0.000 0.815 215 L CB 1.081 43.106 42.059 -0.057 0.000 1.162 215 L HN 0.745 nan 8.230 nan 0.000 0.435 216 S N 5.501 121.101 115.700 -0.165 0.000 2.478 216 S HA 0.637 5.106 4.470 -0.002 0.000 0.312 216 S C -0.780 173.750 174.600 -0.118 0.000 1.094 216 S CA -0.728 57.435 58.200 -0.061 0.000 1.081 216 S CB 0.520 63.669 63.200 -0.085 0.000 1.007 216 S HN 0.567 nan 8.310 nan 0.000 0.475 217 L N 4.465 125.585 121.223 -0.173 0.000 2.272 217 L HA 0.504 4.842 4.340 -0.002 0.000 0.284 217 L C -0.934 175.877 176.870 -0.099 0.000 1.045 217 L CA -0.734 53.864 54.840 -0.404 0.000 0.842 217 L CB 0.730 42.164 42.059 -1.042 0.000 1.224 217 L HN 0.503 nan 8.230 nan 0.000 0.430 218 D N 2.651 123.075 120.400 0.039 0.000 2.256 218 D HA 0.501 5.140 4.640 -0.002 0.000 0.240 218 D C -0.462 175.894 176.300 0.093 0.000 1.062 218 D CA -0.149 53.884 54.000 0.055 0.000 0.832 218 D CB 2.597 43.423 40.800 0.044 0.000 1.135 218 D HN 0.038 nan 8.370 nan 0.000 0.484 219 V N 1.874 121.683 119.914 -0.175 0.000 2.555 219 V HA 0.596 4.714 4.120 -0.002 0.000 0.302 219 V C -0.321 175.689 176.094 -0.139 0.000 1.038 219 V CA -0.698 61.472 62.300 -0.216 0.000 0.887 219 V CB 1.905 33.336 31.823 -0.654 0.000 0.991 219 V HN 0.455 nan 8.190 nan 0.000 0.434 220 E N 4.246 124.505 120.200 0.099 0.000 2.274 220 E HA 0.692 5.041 4.350 -0.002 0.000 0.269 220 E C -0.984 175.728 176.600 0.186 0.000 0.891 220 E CA -0.475 55.991 56.400 0.111 0.000 0.784 220 E CB 1.670 31.398 29.700 0.046 0.000 1.225 220 E HN 0.740 nan 8.360 nan 0.000 0.412 221 M N 1.977 121.687 119.600 0.184 0.000 2.457 221 M HA 0.882 5.361 4.480 -0.002 0.000 0.300 221 M C -0.167 176.193 176.300 0.100 0.000 1.141 221 M CA -0.886 54.481 55.300 0.111 0.000 0.901 221 M CB 2.172 34.880 32.600 0.181 0.000 1.687 221 M HN 0.436 nan 8.290 nan 0.000 0.449 222 G N 0.704 109.527 108.800 0.038 0.000 2.601 222 G HA2 0.743 4.702 3.960 -0.002 0.000 0.317 222 G HA3 0.743 4.702 3.960 -0.002 0.000 0.317 222 G C -0.774 174.170 174.900 0.074 0.000 1.246 222 G CA -0.977 44.117 45.100 -0.009 0.000 1.012 222 G HN 0.880 nan 8.290 nan 0.000 0.494 223 F N -1.597 118.355 119.950 0.004 0.000 2.983 223 F HA -0.174 4.352 4.527 -0.002 0.000 0.288 223 F C 0.853 176.646 175.800 -0.013 0.000 0.980 223 F CA 0.626 58.613 58.000 -0.022 0.000 0.965 223 F CB -1.957 37.027 39.000 -0.028 0.000 0.967 223 F HN 0.581 nan 8.300 nan 0.000 0.800 224 I N -2.676 117.950 120.570 0.094 0.000 2.947 224 I HA 0.867 5.036 4.170 -0.002 0.000 0.314 224 I C 0.964 177.096 176.117 0.025 0.000 1.028 224 I CA -0.437 60.904 61.300 0.069 0.000 1.077 224 I CB 1.759 39.797 38.000 0.065 0.000 1.274 224 I HN -0.028 nan 8.210 nan 0.000 0.485 225 A N 1.808 124.635 122.820 0.013 0.000 1.862 225 A HA 0.165 4.484 4.320 -0.002 0.000 0.211 225 A C 0.369 177.921 177.584 -0.053 0.000 1.220 225 A CA 1.667 53.697 52.037 -0.013 0.000 0.616 225 A CB -0.617 18.378 19.000 -0.009 0.000 0.878 225 A HN 0.989 nan 8.150 nan 0.000 0.453 226 D N -3.560 116.808 120.400 -0.052 0.000 2.851 226 D HA 0.140 4.778 4.640 -0.002 0.000 0.339 226 D C 0.521 176.794 176.300 -0.044 0.000 1.347 226 D CA 0.100 54.048 54.000 -0.086 0.000 0.888 226 D CB -0.205 40.536 40.800 -0.097 0.000 1.431 226 D HN 0.049 nan 8.370 nan 0.000 0.509 227 E N 0.276 120.453 120.200 -0.038 0.000 2.267 227 E HA -0.267 4.082 4.350 -0.002 0.000 0.197 227 E C 1.192 177.726 176.600 -0.110 0.000 0.998 227 E CA 1.463 57.870 56.400 0.011 0.000 0.830 227 E CB -0.130 29.620 29.700 0.083 0.000 0.751 227 E HN 0.512 nan 8.360 nan 0.000 0.491 228 E N 1.741 121.862 120.200 -0.131 0.000 2.085 228 E HA -0.193 4.156 4.350 -0.002 0.000 0.194 228 E C 1.321 177.826 176.600 -0.159 0.000 0.994 228 E CA 1.871 58.157 56.400 -0.189 0.000 0.801 228 E CB -0.243 29.378 29.700 -0.132 0.000 0.743 228 E HN 0.237 nan 8.360 nan 0.000 0.453 229 D N -0.182 120.177 120.400 -0.068 0.000 2.149 229 D HA -0.159 4.480 4.640 -0.002 0.000 0.198 229 D C 1.896 178.207 176.300 0.018 0.000 0.990 229 D CA 1.039 55.033 54.000 -0.009 0.000 0.839 229 D CB -0.159 40.666 40.800 0.041 0.000 0.948 229 D HN 0.280 nan 8.370 nan 0.000 0.460 230 L N -0.391 120.844 121.223 0.020 0.000 2.044 230 L HA -0.051 4.288 4.340 -0.002 0.000 0.205 230 L C 2.465 179.225 176.870 -0.183 0.000 1.075 230 L CA 0.778 55.685 54.840 0.112 0.000 0.747 230 L CB -0.358 41.890 42.059 0.315 0.000 0.903 230 L HN 0.026 nan 8.230 nan 0.000 0.435 231 M N -0.742 118.528 119.600 -0.549 0.000 2.213 231 M HA -0.185 4.294 4.480 -0.002 0.000 0.263 231 M C 2.358 178.385 176.300 -0.454 0.000 1.062 231 M CA 1.620 56.391 55.300 -0.882 0.000 1.105 231 M CB -0.336 31.475 32.600 -1.315 0.000 1.385 231 M HN 0.162 nan 8.290 nan 0.000 0.417 232 R N -0.155 120.180 120.500 -0.275 0.000 2.153 232 R HA -0.063 4.275 4.340 -0.002 0.000 0.218 232 R C 2.093 178.345 176.300 -0.080 0.000 1.072 232 R CA 0.778 56.789 56.100 -0.148 0.000 0.990 232 R CB -0.239 30.005 30.300 -0.094 0.000 0.889 232 R HN 0.248 nan 8.270 nan 0.000 0.452 233 L N 1.290 122.495 121.223 -0.029 0.000 2.072 233 L HA -0.094 4.245 4.340 -0.002 0.000 0.205 233 L C 2.109 178.953 176.870 -0.043 0.000 1.079 233 L CA 1.811 56.686 54.840 0.058 0.000 0.752 233 L CB -0.335 41.856 42.059 0.220 0.000 0.906 233 L HN 0.080 nan 8.230 nan 0.000 0.436 234 E N -0.526 119.597 120.200 -0.129 0.000 2.110 234 E HA -0.237 4.112 4.350 -0.002 0.000 0.193 234 E C 1.921 178.366 176.600 -0.259 0.000 0.988 234 E CA 1.378 57.637 56.400 -0.234 0.000 0.804 234 E CB -0.060 29.353 29.700 -0.479 0.000 0.745 234 E HN 0.645 nan 8.360 nan 0.000 0.458 235 E N 0.127 120.192 120.200 -0.226 0.000 2.031 235 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 235 E C 2.101 178.482 176.600 -0.364 0.000 0.994 235 E CA 1.016 57.233 56.400 -0.305 0.000 0.800 235 E CB -0.190 29.395 29.700 -0.191 0.000 0.752 235 E HN 0.375 nan 8.360 nan 0.000 0.447 236 A N 1.036 123.684 122.820 -0.288 0.000 2.015 236 A HA -0.143 4.176 4.320 -0.002 0.000 0.219 236 A C 2.104 179.257 177.584 -0.718 0.000 1.163 236 A CA 0.849 52.684 52.037 -0.336 0.000 0.646 236 A CB -0.363 18.557 19.000 -0.132 0.000 0.806 236 A HN 0.177 nan 8.150 nan 0.000 0.448 237 L N -0.246 120.528 121.223 -0.748 0.000 2.007 237 L HA -0.028 4.310 4.340 -0.002 0.000 0.205 237 L C 2.305 178.890 176.870 -0.475 0.000 1.073 237 L CA 1.659 56.024 54.840 -0.792 0.000 0.744 237 L CB -0.655 41.154 42.059 -0.418 0.000 0.898 237 L HN 0.383 nan 8.230 nan 0.000 0.435 238 L N -0.339 120.642 121.223 -0.404 0.000 2.089 238 L HA -0.298 4.041 4.340 -0.002 0.000 0.213 238 L C 2.646 179.249 176.870 -0.445 0.000 1.079 238 L CA 1.363 55.953 54.840 -0.417 0.000 0.758 238 L CB -1.021 40.660 42.059 -0.630 0.000 0.891 238 L HN 0.459 nan 8.230 nan 0.000 0.433 239 A N 0.128 122.635 122.820 -0.523 0.000 1.858 239 A HA -0.286 4.032 4.320 -0.002 0.000 0.216 239 A C 2.206 179.677 177.584 -0.188 0.000 1.190 239 A CA 2.004 53.761 52.037 -0.466 0.000 0.617 239 A CB -0.586 18.163 19.000 -0.418 0.000 0.827 239 A HN 0.438 nan 8.150 nan 0.000 0.443 240 E N -0.249 119.839 120.200 -0.186 0.000 2.118 240 E HA -0.192 4.157 4.350 -0.002 0.000 0.195 240 E C 1.960 178.548 176.600 -0.021 0.000 0.992 240 E CA 1.838 58.204 56.400 -0.057 0.000 0.804 240 E CB -0.357 29.314 29.700 -0.049 0.000 0.741 240 E HN 0.646 nan 8.360 nan 0.000 0.458 241 M N -0.307 119.251 119.600 -0.069 0.000 2.067 241 M HA -0.131 4.348 4.480 -0.002 0.000 0.260 241 M C 2.285 178.618 176.300 0.054 0.000 1.069 241 M CA 1.420 56.721 55.300 0.002 0.000 1.117 241 M CB -0.342 32.252 32.600 -0.011 0.000 1.334 241 M HN 0.166 nan 8.290 nan 0.000 0.407 242 L N -0.366 120.879 121.223 0.037 0.000 2.131 242 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 242 L C 2.564 179.622 176.870 0.314 0.000 1.092 242 L CA 0.924 55.891 54.840 0.213 0.000 0.759 242 L CB -0.760 41.392 42.059 0.155 0.000 0.903 242 L HN 0.321 nan 8.230 nan 0.000 0.435 243 E N 0.132 120.440 120.200 0.179 0.000 2.051 243 E HA -0.268 4.081 4.350 -0.002 0.000 0.192 243 E C 2.063 178.731 176.600 0.113 0.000 0.991 243 E CA 1.406 57.893 56.400 0.145 0.000 0.799 243 E CB 0.020 29.787 29.700 0.112 0.000 0.748 243 E HN 0.391 nan 8.360 nan 0.000 0.449 244 E N 0.863 121.125 120.200 0.104 0.000 2.077 244 E HA -0.129 4.220 4.350 -0.002 0.000 0.193 244 E C 1.871 178.532 176.600 0.101 0.000 0.989 244 E CA 1.410 57.863 56.400 0.089 0.000 0.800 244 E CB -0.301 29.449 29.700 0.082 0.000 0.746 244 E HN 0.208 nan 8.360 nan 0.000 0.452 245 A N 0.373 123.282 122.820 0.148 0.000 1.892 245 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 245 A C 2.109 179.771 177.584 0.130 0.000 1.188 245 A CA 1.589 53.734 52.037 0.181 0.000 0.631 245 A CB -0.784 18.399 19.000 0.305 0.000 0.822 245 A HN 0.351 nan 8.150 nan 0.000 0.447 246 L N 0.358 121.637 121.223 0.093 0.000 2.083 246 L HA -0.150 4.189 4.340 -0.002 0.000 0.209 246 L C 2.068 178.914 176.870 -0.040 0.000 1.083 246 L CA 1.726 56.521 54.840 -0.076 0.000 0.752 246 L CB -1.204 40.764 42.059 -0.151 0.000 0.899 246 L HN 0.398 nan 8.230 nan 0.000 0.433 247 N N -1.113 117.593 118.700 0.009 0.000 2.109 247 N HA -0.093 4.645 4.740 -0.002 0.000 0.188 247 N C 1.730 177.250 175.510 0.018 0.000 1.034 247 N CA 1.981 55.037 53.050 0.010 0.000 0.846 247 N CB -0.370 38.132 38.487 0.026 0.000 1.010 247 N HN 0.479 nan 8.380 nan 0.000 0.425 248 T N -3.119 111.456 114.554 0.035 0.000 3.022 248 T HA 0.443 4.792 4.350 -0.002 0.000 0.250 248 T C 0.957 175.682 174.700 0.042 0.000 1.060 248 T CA 0.212 62.335 62.100 0.039 0.000 1.013 248 T CB 0.316 69.212 68.868 0.048 0.000 0.982 248 T HN 0.122 nan 8.240 nan 0.000 0.508 249 A N 0.490 123.339 122.820 0.048 0.000 2.705 249 A HA 0.773 5.092 4.320 -0.002 0.000 0.294 249 A C 1.747 179.354 177.584 0.040 0.000 1.039 249 A CA 0.035 52.105 52.037 0.054 0.000 1.005 249 A CB -0.435 18.613 19.000 0.080 0.000 1.192 249 A HN 0.428 nan 8.150 nan 0.000 0.513 250 G N 0.371 109.176 108.800 0.009 0.000 2.421 250 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.216 250 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.216 250 G C 0.968 175.862 174.900 -0.010 0.000 1.171 250 G CA 1.314 46.399 45.100 -0.025 0.000 0.775 250 G HN 0.437 nan 8.290 nan 0.000 0.543 251 D N 0.841 121.243 120.400 0.004 0.000 2.149 251 D HA -0.067 4.572 4.640 -0.002 0.000 0.198 251 D C 2.490 178.802 176.300 0.021 0.000 0.990 251 D CA 1.153 55.158 54.000 0.009 0.000 0.839 251 D CB -0.142 40.666 40.800 0.013 0.000 0.948 251 D HN 0.300 nan 8.370 nan 0.000 0.460 252 E N 0.575 120.795 120.200 0.033 0.000 2.047 252 E HA -0.058 4.291 4.350 -0.002 0.000 0.191 252 E C 2.336 178.973 176.600 0.061 0.000 0.987 252 E CA 0.310 56.738 56.400 0.047 0.000 0.799 252 E CB -0.304 29.429 29.700 0.055 0.000 0.752 252 E HN 0.329 nan 8.360 nan 0.000 0.449 253 I N 0.566 121.181 120.570 0.075 0.000 2.208 253 I HA -0.319 3.850 4.170 -0.002 0.000 0.245 253 I C 2.320 178.482 176.117 0.074 0.000 1.097 253 I CA 1.288 62.654 61.300 0.111 0.000 1.363 253 I CB -0.214 37.860 38.000 0.124 0.000 1.051 253 I HN 0.035 nan 8.210 nan 0.000 0.413 254 R N -0.006 120.512 120.500 0.031 0.000 2.090 254 R HA -0.134 4.205 4.340 -0.002 0.000 0.228 254 R C 2.252 178.568 176.300 0.027 0.000 1.110 254 R CA 0.967 57.078 56.100 0.019 0.000 0.973 254 R CB -0.358 29.941 30.300 -0.003 0.000 0.869 254 R HN 0.205 nan 8.270 nan 0.000 0.440 255 L N 0.996 122.237 121.223 0.030 0.000 2.046 255 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 255 L C 1.698 178.590 176.870 0.037 0.000 1.077 255 L CA 1.744 56.603 54.840 0.030 0.000 0.747 255 L CB -0.264 41.813 42.059 0.030 0.000 0.896 255 L HN 0.153 nan 8.230 nan 0.000 0.432 256 L N -0.448 120.804 121.223 0.048 0.000 2.478 256 L HA 0.167 4.506 4.340 -0.002 0.000 0.223 256 L C 1.355 178.250 176.870 0.042 0.000 1.140 256 L CA 0.505 55.374 54.840 0.048 0.000 0.842 256 L CB -0.842 41.252 42.059 0.058 0.000 0.953 256 L HN 0.533 nan 8.230 nan 0.000 0.452 257 G N 1.028 109.855 108.800 0.046 0.000 2.295 257 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.287 257 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.287 257 G C 0.381 175.313 174.900 0.054 0.000 1.055 257 G CA 0.206 45.331 45.100 0.042 0.000 0.922 257 G HN 0.509 nan 8.290 nan 0.000 0.503 258 A N -0.285 122.588 122.820 0.089 0.000 2.296 258 A HA 0.858 5.177 4.320 -0.002 0.000 0.264 258 A C 0.964 178.632 177.584 0.139 0.000 1.097 258 A CA 0.771 52.873 52.037 0.108 0.000 0.811 258 A CB 0.462 19.559 19.000 0.162 0.000 1.072 258 A HN 1.766 nan 8.150 nan 0.000 0.495 259 T N -1.506 113.122 114.554 0.125 0.000 2.770 259 T HA 0.401 4.750 4.350 -0.002 0.000 0.283 259 T C -0.339 174.499 174.700 0.230 0.000 0.988 259 T CA -0.349 61.844 62.100 0.154 0.000 0.957 259 T CB 0.691 69.602 68.868 0.072 0.000 0.930 259 T HN 0.596 nan 8.240 nan 0.000 0.443 260 W N 4.208 125.545 121.300 0.062 0.000 2.216 260 W HA 0.266 4.925 4.660 -0.002 0.000 0.326 260 W C -2.191 174.406 176.519 0.130 0.000 1.319 260 W CA -1.654 55.752 57.345 0.101 0.000 1.213 260 W CB 0.792 30.311 29.460 0.098 0.000 1.171 260 W HN 0.539 nan 8.180 nan 0.000 0.557 261 P HA 0.038 nan 4.420 nan 0.000 0.274 261 P C -0.531 176.911 177.300 0.237 0.000 1.256 261 P CA -0.236 62.907 63.100 0.072 0.000 0.795 261 P CB 0.575 32.328 31.700 0.088 0.000 1.038 262 S N 0.171 116.057 115.700 0.311 0.000 2.580 262 S HA 0.131 4.600 4.470 -0.002 0.000 0.266 262 S C 0.003 174.837 174.600 0.391 0.000 1.354 262 S CA -0.550 57.859 58.200 0.349 0.000 1.008 262 S CB -0.239 63.151 63.200 0.316 0.000 0.898 262 S HN 0.331 nan 8.310 nan 0.000 0.555 263 F N 2.216 122.254 119.950 0.146 0.000 2.529 263 F HA 0.347 4.873 4.527 -0.002 0.000 0.365 263 F C -2.151 173.526 175.800 -0.205 0.000 1.102 263 F CA -2.022 55.982 58.000 0.006 0.000 1.271 263 F CB 0.368 39.374 39.000 0.010 0.000 1.120 263 F HN 0.375 nan 8.300 nan 0.000 0.579 264 P HA 0.077 nan 4.420 nan 0.000 0.244 264 P C -1.493 175.437 177.300 -0.617 0.000 1.769 264 P CA 0.235 62.629 63.100 -1.176 0.000 1.102 264 P CB 0.081 30.857 31.700 -1.540 0.000 1.937 265 Q N 1.432 121.126 119.800 -0.176 0.000 2.309 265 Q HA 0.229 4.567 4.340 -0.002 0.000 0.273 265 Q C -0.879 175.124 176.000 0.006 0.000 1.040 265 Q CA -0.595 55.227 55.803 0.032 0.000 0.834 265 Q CB 1.308 30.245 28.738 0.332 0.000 1.345 265 Q HN 0.114 nan 8.270 nan 0.000 0.414 266 D N 2.476 122.869 120.400 -0.012 0.000 2.689 266 D HA -0.203 4.436 4.640 -0.002 0.000 0.237 266 D C -0.361 175.913 176.300 -0.044 0.000 1.148 266 D CA 1.019 55.006 54.000 -0.022 0.000 0.656 266 D CB -1.186 39.609 40.800 -0.008 0.000 1.050 266 D HN 0.549 nan 8.370 nan 0.000 0.426 267 I N 0.378 120.931 120.570 -0.027 0.000 2.752 267 I HA -0.009 4.160 4.170 -0.002 0.000 0.289 267 I C -1.473 174.603 176.117 -0.068 0.000 1.197 267 I CA -1.150 60.126 61.300 -0.040 0.000 1.432 267 I CB -0.023 37.945 38.000 -0.054 0.000 1.359 267 I HN -0.231 nan 8.210 nan 0.000 0.571 268 P HA 0.084 nan 4.420 nan 0.000 0.264 268 P C -0.783 176.364 177.300 -0.256 0.000 1.183 268 P CA 0.264 63.017 63.100 -0.578 0.000 0.763 268 P CB 0.437 31.372 31.700 -1.275 0.000 0.807 269 R N 2.085 122.470 120.500 -0.191 0.000 2.664 269 R HA 0.752 5.091 4.340 -0.002 0.000 0.286 269 R C -1.030 175.267 176.300 -0.005 0.000 0.967 269 R CA -0.909 55.180 56.100 -0.018 0.000 0.933 269 R CB 1.149 31.434 30.300 -0.024 0.000 1.146 269 R HN 0.292 nan 8.270 nan 0.000 0.468 270 L N 1.428 122.688 121.223 0.062 0.000 2.580 270 L HA 0.211 4.550 4.340 -0.002 0.000 0.266 270 L C -0.355 176.546 176.870 0.051 0.000 0.955 270 L CA -0.229 54.657 54.840 0.076 0.000 0.886 270 L CB 2.085 44.209 42.059 0.109 0.000 1.263 270 L HN 0.818 nan 8.230 nan 0.000 0.406 271 T N -1.280 113.294 114.554 0.034 0.000 2.900 271 T HA 0.060 4.409 4.350 -0.002 0.000 0.307 271 T C 1.338 176.018 174.700 -0.032 0.000 1.065 271 T CA 0.201 62.309 62.100 0.014 0.000 1.105 271 T CB 0.541 69.423 68.868 0.023 0.000 0.979 271 T HN 0.672 nan 8.240 nan 0.000 0.544 272 H N 1.969 120.925 119.070 -0.191 0.000 2.319 272 H HA -0.150 4.405 4.556 -0.002 0.000 0.299 272 H C 2.234 177.478 175.328 -0.140 0.000 1.092 272 H CA 2.174 58.054 56.048 -0.279 0.000 1.302 272 H CB -0.599 28.883 29.762 -0.468 0.000 1.373 272 H HN 0.835 nan 8.280 nan 0.000 0.497 273 A N 0.869 123.684 122.820 -0.010 0.000 1.902 273 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 273 A C 2.440 179.976 177.584 -0.080 0.000 1.181 273 A CA 1.747 53.767 52.037 -0.028 0.000 0.623 273 A CB -0.674 18.345 19.000 0.031 0.000 0.818 273 A HN 0.635 nan 8.150 nan 0.000 0.443 274 E N -0.468 119.699 120.200 -0.054 0.000 2.051 274 E HA -0.135 4.214 4.350 -0.002 0.000 0.192 274 E C 2.207 178.754 176.600 -0.087 0.000 0.991 274 E CA 1.048 57.424 56.400 -0.040 0.000 0.799 274 E CB -0.230 29.475 29.700 0.008 0.000 0.748 274 E HN 0.574 nan 8.360 nan 0.000 0.449 275 A N 1.010 123.754 122.820 -0.127 0.000 1.930 275 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 275 A C 2.019 179.482 177.584 -0.202 0.000 1.175 275 A CA 1.442 53.380 52.037 -0.166 0.000 0.627 275 A CB -0.355 18.553 19.000 -0.153 0.000 0.815 275 A HN 0.107 nan 8.150 nan 0.000 0.443 276 K N -0.468 119.778 120.400 -0.257 0.000 2.044 276 K HA -0.213 4.106 4.320 -0.002 0.000 0.210 276 K C 2.391 178.919 176.600 -0.121 0.000 1.049 276 K CA 1.761 57.919 56.287 -0.215 0.000 0.927 276 K CB -0.197 32.155 32.500 -0.245 0.000 0.713 276 K HN 0.470 nan 8.250 nan 0.000 0.443 277 R N 0.779 121.216 120.500 -0.105 0.000 2.073 277 R HA -0.117 4.222 4.340 -0.002 0.000 0.234 277 R C 2.250 178.496 176.300 -0.091 0.000 1.134 277 R CA 1.637 57.693 56.100 -0.074 0.000 0.952 277 R CB -0.272 29.995 30.300 -0.054 0.000 0.850 277 R HN 0.224 nan 8.270 nan 0.000 0.433 278 I N 0.953 121.437 120.570 -0.143 0.000 2.208 278 I HA -0.315 3.854 4.170 -0.002 0.000 0.245 278 I C 2.261 178.270 176.117 -0.181 0.000 1.097 278 I CA 1.226 62.393 61.300 -0.221 0.000 1.363 278 I CB -0.316 37.418 38.000 -0.444 0.000 1.051 278 I HN 0.245 nan 8.210 nan 0.000 0.413 279 L N 0.652 121.790 121.223 -0.141 0.000 2.131 279 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 279 L C 2.638 179.516 176.870 0.013 0.000 1.092 279 L CA 1.410 56.218 54.840 -0.053 0.000 0.759 279 L CB -0.474 41.582 42.059 -0.005 0.000 0.903 279 L HN 0.273 nan 8.230 nan 0.000 0.435 280 K N 0.450 120.842 120.400 -0.013 0.000 1.995 280 K HA -0.133 4.186 4.320 -0.002 0.000 0.207 280 K C 1.914 178.509 176.600 -0.009 0.000 1.041 280 K CA 1.263 57.548 56.287 -0.004 0.000 0.942 280 K CB 0.003 32.492 32.500 -0.019 0.000 0.731 280 K HN 0.222 nan 8.250 nan 0.000 0.439 281 E N 0.144 120.330 120.200 -0.022 0.000 2.107 281 E HA -0.136 4.213 4.350 -0.002 0.000 0.191 281 E C 1.609 178.203 176.600 -0.010 0.000 0.982 281 E CA 1.121 57.511 56.400 -0.016 0.000 0.809 281 E CB 0.228 29.917 29.700 -0.018 0.000 0.756 281 E HN 0.434 nan 8.360 nan 0.000 0.459 282 E N -0.273 119.915 120.200 -0.020 0.000 2.473 282 E HA 0.116 4.465 4.350 -0.002 0.000 0.204 282 E C 1.319 177.923 176.600 0.008 0.000 0.994 282 E CA 0.103 56.501 56.400 -0.004 0.000 0.945 282 E CB 0.650 30.348 29.700 -0.003 0.000 0.990 282 E HN 0.155 nan 8.360 nan 0.000 0.493 283 L N -0.607 120.618 121.223 0.004 0.000 2.966 283 L HA 0.314 4.653 4.340 -0.002 0.000 0.262 283 L C 1.047 177.957 176.870 0.066 0.000 1.165 283 L CA -0.022 54.835 54.840 0.028 0.000 0.978 283 L CB 0.805 42.868 42.059 0.006 0.000 1.337 283 L HN 0.141 nan 8.230 nan 0.000 0.563 284 G N 0.979 109.809 108.800 0.050 0.000 2.361 284 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.294 284 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.294 284 G C -0.133 174.818 174.900 0.085 0.000 1.004 284 G CA 0.508 45.637 45.100 0.047 0.000 0.870 284 G HN 0.479 nan 8.290 nan 0.000 0.510 285 Y N 0.643 120.926 120.300 -0.029 0.000 2.575 285 Y HA 0.535 5.084 4.550 -0.002 0.000 0.326 285 Y C -2.209 173.675 175.900 -0.028 0.000 0.979 285 Y CA -2.801 55.284 58.100 -0.026 0.000 1.286 285 Y CB 1.709 40.153 38.460 -0.027 0.000 1.093 285 Y HN 0.048 nan 8.280 nan 0.000 0.501 286 P HA -0.014 nan 4.420 nan 0.000 0.262 286 P C -1.043 176.132 177.300 -0.209 0.000 1.199 286 P CA 0.315 63.295 63.100 -0.199 0.000 0.763 286 P CB 0.966 32.540 31.700 -0.209 0.000 0.790 287 V N 4.055 123.950 119.914 -0.031 0.000 2.495 287 V HA 0.739 4.858 4.120 -0.002 0.000 0.298 287 V C 0.587 176.699 176.094 0.031 0.000 1.031 287 V CA -0.217 62.112 62.300 0.048 0.000 0.871 287 V CB 1.594 33.483 31.823 0.111 0.000 0.988 287 V HN 0.677 nan 8.190 nan 0.000 0.432 288 G N 4.164 112.994 108.800 0.050 0.000 2.514 288 G HA2 0.172 4.131 3.960 -0.002 0.000 0.245 288 G HA3 0.172 4.131 3.960 -0.002 0.000 0.245 288 G C 0.297 175.255 174.900 0.097 0.000 1.488 288 G CA 0.300 45.432 45.100 0.054 0.000 1.063 288 G HN 0.816 nan 8.290 nan 0.000 0.557 289 Q N -0.893 118.965 119.800 0.098 0.000 2.436 289 Q HA 0.155 4.494 4.340 -0.002 0.000 0.209 289 Q C -0.231 175.882 176.000 0.188 0.000 0.965 289 Q CA 0.805 56.685 55.803 0.128 0.000 0.910 289 Q CB 0.260 29.040 28.738 0.071 0.000 0.980 289 Q HN 0.426 nan 8.270 nan 0.000 0.491 290 D N -0.717 119.796 120.400 0.188 0.000 2.819 290 D HA 0.277 4.916 4.640 -0.002 0.000 0.232 290 D C -1.346 175.089 176.300 0.225 0.000 1.160 290 D CA -0.601 53.538 54.000 0.233 0.000 0.858 290 D CB 1.338 42.223 40.800 0.142 0.000 1.610 290 D HN -0.055 nan 8.370 nan 0.000 0.481 291 L N 2.616 124.002 121.223 0.272 0.000 2.361 291 L HA 0.283 4.622 4.340 -0.002 0.000 0.278 291 L C 0.926 177.881 176.870 0.141 0.000 1.113 291 L CA -0.477 54.474 54.840 0.186 0.000 0.849 291 L CB 0.640 42.807 42.059 0.181 0.000 1.155 291 L HN 0.405 nan 8.230 nan 0.000 0.452 292 S N 1.252 117.027 115.700 0.125 0.000 2.614 292 S HA 0.067 4.536 4.470 -0.002 0.000 0.265 292 S C 1.006 175.631 174.600 0.042 0.000 1.303 292 S CA -0.522 57.734 58.200 0.094 0.000 1.000 292 S CB 1.513 64.792 63.200 0.133 0.000 0.935 292 S HN 0.779 nan 8.310 nan 0.000 0.551 293 E N 0.516 120.730 120.200 0.024 0.000 2.097 293 E HA -0.310 4.038 4.350 -0.002 0.000 0.196 293 E C 1.704 178.273 176.600 -0.052 0.000 1.000 293 E CA 1.843 58.236 56.400 -0.012 0.000 0.804 293 E CB -0.290 29.402 29.700 -0.013 0.000 0.740 293 E HN 0.828 nan 8.360 nan 0.000 0.454 294 E N 0.528 120.695 120.200 -0.055 0.000 2.085 294 E HA -0.179 4.169 4.350 -0.002 0.000 0.194 294 E C 1.782 178.189 176.600 -0.321 0.000 0.994 294 E CA 1.721 58.032 56.400 -0.149 0.000 0.801 294 E CB -0.426 29.226 29.700 -0.080 0.000 0.743 294 E HN 0.380 nan 8.360 nan 0.000 0.453 295 A N 0.728 123.362 122.820 -0.310 0.000 1.877 295 A HA -0.214 4.105 4.320 -0.002 0.000 0.216 295 A C 2.077 179.557 177.584 -0.173 0.000 1.186 295 A CA 1.765 53.603 52.037 -0.331 0.000 0.620 295 A CB -0.695 18.245 19.000 -0.099 0.000 0.822 295 A HN 0.392 nan 8.150 nan 0.000 0.443 296 E N -0.879 119.270 120.200 -0.084 0.000 2.160 296 E HA -0.233 4.116 4.350 -0.002 0.000 0.195 296 E C 2.221 178.780 176.600 -0.067 0.000 0.991 296 E CA 1.289 57.665 56.400 -0.041 0.000 0.810 296 E CB -0.164 29.532 29.700 -0.007 0.000 0.742 296 E HN 0.639 nan 8.360 nan 0.000 0.466 297 R N 0.424 120.861 120.500 -0.104 0.000 2.115 297 R HA -0.104 4.234 4.340 -0.002 0.000 0.226 297 R C 1.910 178.148 176.300 -0.103 0.000 1.100 297 R CA 0.651 56.686 56.100 -0.109 0.000 0.980 297 R CB 0.075 30.305 30.300 -0.117 0.000 0.875 297 R HN 0.057 nan 8.270 nan 0.000 0.445 298 L N 0.635 121.776 121.223 -0.136 0.000 2.109 298 L HA -0.041 4.298 4.340 -0.002 0.000 0.207 298 L C 2.096 178.950 176.870 -0.027 0.000 1.086 298 L CA 1.343 56.117 54.840 -0.109 0.000 0.760 298 L CB -0.461 41.480 42.059 -0.197 0.000 0.910 298 L HN 0.203 nan 8.230 nan 0.000 0.437 299 L N -1.045 120.160 121.223 -0.030 0.000 2.191 299 L HA -0.144 4.194 4.340 -0.002 0.000 0.212 299 L C 2.452 179.399 176.870 0.129 0.000 1.103 299 L CA 1.145 56.015 54.840 0.052 0.000 0.769 299 L CB -1.045 41.027 42.059 0.021 0.000 0.908 299 L HN 0.408 nan 8.230 nan 0.000 0.438 300 G N -0.320 108.506 108.800 0.043 0.000 2.404 300 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.215 300 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.215 300 G C 1.391 176.312 174.900 0.036 0.000 1.174 300 G CA 0.446 45.557 45.100 0.019 0.000 0.780 300 G HN 0.403 nan 8.290 nan 0.000 0.537 301 E N -0.643 119.568 120.200 0.019 0.000 2.160 301 E HA -0.177 4.172 4.350 -0.002 0.000 0.195 301 E C 2.034 178.672 176.600 0.063 0.000 0.991 301 E CA 0.939 57.348 56.400 0.015 0.000 0.810 301 E CB -0.260 29.438 29.700 -0.003 0.000 0.742 301 E HN 0.626 nan 8.360 nan 0.000 0.466 302 Y N 1.272 121.571 120.300 -0.002 0.000 2.145 302 Y HA -0.234 4.315 4.550 -0.003 0.000 0.286 302 Y C 2.368 178.309 175.900 0.069 0.000 1.145 302 Y CA 1.571 59.678 58.100 0.012 0.000 1.148 302 Y CB -0.243 38.233 38.460 0.027 0.000 0.981 302 Y HN -0.001 nan 8.280 nan 0.000 0.507 303 A N 0.110 123.077 122.820 0.246 0.000 1.940 303 A HA -0.243 4.075 4.320 -0.002 0.000 0.219 303 A C 2.123 179.824 177.584 0.195 0.000 1.176 303 A CA 2.026 54.280 52.037 0.362 0.000 0.631 303 A CB -0.698 18.509 19.000 0.344 0.000 0.814 303 A HN 0.464 nan 8.150 nan 0.000 0.446 304 K N -0.183 120.260 120.400 0.071 0.000 2.211 304 K HA -0.140 4.178 4.320 -0.002 0.000 0.203 304 K C 1.892 178.473 176.600 -0.031 0.000 1.050 304 K CA 1.630 57.933 56.287 0.027 0.000 0.945 304 K CB -0.057 32.435 32.500 -0.012 0.000 0.732 304 K HN 0.509 nan 8.250 nan 0.000 0.451 305 E N 0.350 120.479 120.200 -0.117 0.000 2.024 305 E HA -0.079 4.270 4.350 -0.002 0.000 0.190 305 E C 2.047 178.472 176.600 -0.291 0.000 0.974 305 E CA 1.293 57.581 56.400 -0.187 0.000 0.810 305 E CB -0.213 29.357 29.700 -0.217 0.000 0.775 305 E HN 0.225 nan 8.360 nan 0.000 0.453 306 R N -0.863 119.310 120.500 -0.545 0.000 2.073 306 R HA -0.097 4.242 4.340 -0.002 0.000 0.234 306 R C 1.367 177.271 176.300 -0.659 0.000 1.134 306 R CA 1.898 57.501 56.100 -0.829 0.000 0.952 306 R CB -0.229 29.126 30.300 -1.575 0.000 0.850 306 R HN 0.375 nan 8.270 nan 0.000 0.433 307 W N -0.842 120.392 121.300 -0.110 0.000 2.871 307 W HA 0.348 5.008 4.660 0.000 0.000 0.340 307 W C 0.554 177.067 176.519 -0.011 0.000 1.058 307 W CA 0.303 57.626 57.345 -0.037 0.000 1.633 307 W CB 0.329 29.788 29.460 -0.002 0.000 1.067 307 W HN 0.417 nan 8.180 nan 0.000 0.554 308 G N 2.334 111.222 108.800 0.147 0.000 2.323 308 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.292 308 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.292 308 G C -0.130 174.863 174.900 0.155 0.000 1.040 308 G CA 0.856 46.021 45.100 0.108 0.000 0.942 308 G HN 0.140 nan 8.290 nan 0.000 0.506 309 S N -0.928 114.885 115.700 0.189 0.000 2.502 309 S HA 0.550 5.019 4.470 -0.002 0.000 0.304 309 S C 0.733 175.402 174.600 0.115 0.000 1.097 309 S CA -0.476 57.846 58.200 0.203 0.000 1.045 309 S CB 1.188 64.528 63.200 0.234 0.000 1.019 309 S HN 0.150 nan 8.310 nan 0.000 0.481 310 D N 2.971 123.397 120.400 0.043 0.000 2.363 310 D HA 0.103 4.742 4.640 -0.002 0.000 0.226 310 D C -0.571 175.502 176.300 -0.379 0.000 1.020 310 D CA 0.613 54.473 54.000 -0.234 0.000 0.892 310 D CB 0.207 40.800 40.800 -0.344 0.000 0.900 310 D HN 0.517 nan 8.370 nan 0.000 0.531 311 W N 0.316 121.634 121.300 0.031 0.000 2.781 311 W HA 0.577 5.236 4.660 -0.002 0.000 0.345 311 W C -0.576 175.864 176.519 -0.132 0.000 1.085 311 W CA -1.029 56.272 57.345 -0.073 0.000 1.198 311 W CB 1.348 30.688 29.460 -0.199 0.000 1.423 311 W HN -0.348 nan 8.180 nan 0.000 0.532 312 L N 2.334 123.565 121.223 0.013 0.000 2.705 312 L HA 0.515 4.854 4.340 -0.002 0.000 0.260 312 L C -1.964 174.842 176.870 -0.106 0.000 0.921 312 L CA -0.904 53.908 54.840 -0.047 0.000 0.948 312 L CB 0.572 42.659 42.059 0.047 0.000 1.427 312 L HN 0.293 nan 8.230 nan 0.000 0.432 313 F N 4.199 124.169 119.950 0.032 0.000 2.384 313 F HA 0.658 5.183 4.527 -0.002 0.000 0.338 313 F C 0.299 176.153 175.800 0.091 0.000 1.103 313 F CA -0.335 57.708 58.000 0.071 0.000 1.157 313 F CB 1.796 40.788 39.000 -0.013 0.000 1.167 313 F HN 0.188 nan 8.300 nan 0.000 0.529 314 V N 2.734 122.888 119.914 0.401 0.000 2.350 314 V HA 0.412 4.531 4.120 -0.002 0.000 0.285 314 V C -0.121 176.174 176.094 0.334 0.000 1.014 314 V CA -0.706 61.759 62.300 0.275 0.000 0.831 314 V CB 1.381 33.349 31.823 0.242 0.000 1.000 314 V HN 0.890 nan 8.190 nan 0.000 0.433 315 T N 1.850 116.518 114.554 0.190 0.000 2.948 315 T HA 0.703 5.052 4.350 -0.002 0.000 0.285 315 T C -0.013 174.750 174.700 0.104 0.000 1.019 315 T CA -0.808 61.415 62.100 0.204 0.000 1.013 315 T CB 1.361 70.297 68.868 0.114 0.000 1.117 315 T HN 0.470 nan 8.240 nan 0.000 0.533 316 R N 0.295 120.892 120.500 0.160 0.000 2.994 316 R HA -0.137 4.202 4.340 -0.002 0.000 0.267 316 R C -1.455 174.865 176.300 0.034 0.000 0.914 316 R CA 0.154 56.317 56.100 0.104 0.000 0.668 316 R CB -2.667 27.669 30.300 0.060 0.000 1.524 316 R HN 0.808 nan 8.270 nan 0.000 0.478 317 Y N 1.683 121.993 120.300 0.018 0.000 2.301 317 Y HA 0.304 4.853 4.550 -0.001 0.000 0.325 317 Y C -1.332 174.487 175.900 -0.135 0.000 1.203 317 Y CA -2.138 55.892 58.100 -0.118 0.000 1.255 317 Y CB 0.778 39.173 38.460 -0.108 0.000 1.232 317 Y HN 0.205 nan 8.280 nan 0.000 0.501 318 P HA 0.103 nan 4.420 nan 0.000 0.268 318 P C 0.104 177.392 177.300 -0.020 0.000 1.204 318 P CA 0.109 63.175 63.100 -0.058 0.000 0.768 318 P CB 0.694 32.330 31.700 -0.106 0.000 0.842 319 R N 1.865 122.356 120.500 -0.016 0.000 2.133 319 R HA -0.177 4.162 4.340 -0.002 0.000 0.247 319 R C 2.123 178.398 176.300 -0.042 0.000 1.151 319 R CA 2.210 58.292 56.100 -0.031 0.000 0.971 319 R CB -1.057 29.224 30.300 -0.031 0.000 0.866 319 R HN 0.598 nan 8.270 nan 0.000 0.447 320 S N 0.697 116.378 115.700 -0.032 0.000 2.420 320 S HA -0.099 4.370 4.470 -0.002 0.000 0.237 320 S C 1.779 176.360 174.600 -0.032 0.000 1.023 320 S CA 1.428 59.611 58.200 -0.028 0.000 0.991 320 S CB -0.359 62.831 63.200 -0.017 0.000 0.792 320 S HN 0.247 nan 8.310 nan 0.000 0.488 321 V N -1.125 118.768 119.914 -0.036 0.000 3.177 321 V HA 0.525 4.644 4.120 -0.002 0.000 0.342 321 V C 0.238 176.280 176.094 -0.086 0.000 1.379 321 V CA -0.603 61.675 62.300 -0.037 0.000 1.191 321 V CB -0.953 30.869 31.823 -0.002 0.000 1.167 321 V HN 0.161 nan 8.190 nan 0.000 0.471 322 R N 0.547 120.982 120.500 -0.108 0.000 2.725 322 R HA 0.583 4.922 4.340 -0.002 0.000 0.277 322 R C -3.050 173.109 176.300 -0.234 0.000 0.987 322 R CA -2.399 53.593 56.100 -0.180 0.000 0.901 322 R CB 1.696 31.895 30.300 -0.168 0.000 1.207 322 R HN 0.015 nan 8.270 nan 0.000 0.463 323 P HA -0.050 nan 4.420 nan 0.000 0.269 323 P C 0.820 177.773 177.300 -0.578 0.000 1.205 323 P CA 0.189 62.950 63.100 -0.565 0.000 0.780 323 P CB 0.201 31.173 31.700 -1.213 0.000 0.858 324 F N 0.462 120.126 119.950 -0.477 0.000 2.234 324 F HA -0.149 4.377 4.527 -0.002 0.000 0.299 324 F C 1.732 177.355 175.800 -0.294 0.000 1.087 324 F CA 0.638 58.436 58.000 -0.337 0.000 1.340 324 F CB -1.678 37.134 39.000 -0.312 0.000 1.031 324 F HN 0.303 nan 8.300 nan 0.000 0.500 325 Y N 0.848 120.489 120.300 -1.098 0.000 2.578 325 Y HA 0.348 4.897 4.550 -0.002 0.000 0.297 325 Y C 0.290 176.006 175.900 -0.307 0.000 1.176 325 Y CA -1.010 56.641 58.100 -0.748 0.000 1.315 325 Y CB -2.097 35.857 38.460 -0.843 0.000 1.031 325 Y HN -0.114 nan 8.280 nan 0.000 0.524 326 T N 1.526 115.891 114.554 -0.314 0.000 2.884 326 T HA 0.002 4.351 4.350 -0.002 0.000 0.298 326 T C -0.813 173.886 174.700 -0.002 0.000 0.998 326 T CA -0.355 61.691 62.100 -0.089 0.000 1.124 326 T CB 0.234 69.004 68.868 -0.164 0.000 0.931 326 T HN 0.351 nan 8.240 nan 0.000 0.531 327 Y N 5.858 126.152 120.300 -0.009 0.000 2.605 327 Y HA 0.204 4.753 4.550 -0.002 0.000 0.336 327 Y C -2.124 173.771 175.900 -0.007 0.000 1.111 327 Y CA -1.986 56.110 58.100 -0.005 0.000 1.422 327 Y CB 0.362 38.838 38.460 0.026 0.000 1.193 327 Y HN 0.444 nan 8.280 nan 0.000 0.526 328 P HA 0.142 nan 4.420 nan 0.000 0.277 328 P C -0.823 176.542 177.300 0.108 0.000 1.240 328 P CA -0.244 62.849 63.100 -0.010 0.000 0.798 328 P CB 1.126 32.756 31.700 -0.117 0.000 0.979 329 E N 1.073 121.335 120.200 0.103 0.000 2.259 329 E HA 0.155 4.503 4.350 -0.002 0.000 0.257 329 E C 1.091 177.725 176.600 0.057 0.000 0.998 329 E CA -0.585 55.883 56.400 0.114 0.000 0.866 329 E CB 0.852 30.613 29.700 0.103 0.000 1.220 329 E HN 0.382 nan 8.360 nan 0.000 0.415 330 E N 0.651 120.884 120.200 0.056 0.000 2.107 330 E HA -0.144 4.205 4.350 -0.002 0.000 0.191 330 E C 0.620 177.235 176.600 0.025 0.000 0.982 330 E CA 1.032 57.452 56.400 0.033 0.000 0.809 330 E CB -0.082 29.640 29.700 0.035 0.000 0.756 330 E HN 0.428 nan 8.360 nan 0.000 0.459 331 D N -0.932 119.486 120.400 0.031 0.000 2.434 331 D HA 0.182 4.821 4.640 -0.002 0.000 0.232 331 D C 1.142 177.456 176.300 0.023 0.000 1.166 331 D CA 0.492 54.507 54.000 0.025 0.000 0.830 331 D CB 0.172 40.989 40.800 0.028 0.000 0.960 331 D HN 0.159 nan 8.370 nan 0.000 0.497 332 G N -0.176 108.636 108.800 0.019 0.000 2.225 332 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.254 332 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.254 332 G C 0.712 175.622 174.900 0.017 0.000 0.988 332 G CA 0.645 45.752 45.100 0.012 0.000 0.625 332 G HN 0.790 nan 8.290 nan 0.000 0.527 333 T N -1.036 113.536 114.554 0.031 0.000 2.771 333 T HA 0.688 5.037 4.350 -0.002 0.000 0.290 333 T C 0.378 175.116 174.700 0.063 0.000 1.005 333 T CA 0.878 63.004 62.100 0.043 0.000 0.944 333 T CB 1.694 70.593 68.868 0.051 0.000 1.147 333 T HN 1.473 nan 8.240 nan 0.000 0.534 334 T N -1.990 112.618 114.554 0.090 0.000 2.883 334 T HA 0.499 4.848 4.350 -0.002 0.000 0.301 334 T C -0.381 174.408 174.700 0.149 0.000 1.158 334 T CA -1.226 60.945 62.100 0.119 0.000 1.007 334 T CB 1.329 70.249 68.868 0.085 0.000 1.186 334 T HN 0.610 nan 8.240 nan 0.000 0.499 335 R N 2.011 122.614 120.500 0.172 0.000 4.154 335 R HA 0.379 4.718 4.340 -0.002 0.000 0.186 335 R C 0.353 176.769 176.300 0.192 0.000 1.750 335 R CA -0.282 55.907 56.100 0.148 0.000 1.431 335 R CB -0.590 29.753 30.300 0.073 0.000 1.383 335 R HN 0.796 nan 8.270 nan 0.000 0.788 336 S N 0.710 116.544 115.700 0.225 0.000 2.709 336 S HA 0.836 5.305 4.470 -0.002 0.000 0.302 336 S C -0.504 174.335 174.600 0.397 0.000 1.127 336 S CA -0.937 57.398 58.200 0.225 0.000 0.905 336 S CB 1.785 65.060 63.200 0.125 0.000 1.151 336 S HN 0.385 nan 8.310 nan 0.000 0.510 337 F N -1.698 118.368 119.950 0.193 0.000 2.744 337 F HA 0.796 5.322 4.527 -0.002 0.000 0.311 337 F C -2.331 173.623 175.800 0.257 0.000 1.144 337 F CA -0.861 57.296 58.000 0.262 0.000 0.938 337 F CB 0.852 39.931 39.000 0.131 0.000 1.292 337 F HN 0.477 nan 8.300 nan 0.000 0.444 338 D N 2.182 122.888 120.400 0.510 0.000 2.780 338 D HA 0.481 5.120 4.640 -0.002 0.000 0.242 338 D C -1.661 174.886 176.300 0.410 0.000 1.135 338 D CA -0.241 53.948 54.000 0.315 0.000 0.859 338 D CB 2.705 43.648 40.800 0.238 0.000 1.530 338 D HN 0.716 nan 8.370 nan 0.000 0.493 339 L N 2.754 124.140 121.223 0.272 0.000 2.264 339 L HA 0.462 4.801 4.340 -0.002 0.000 0.289 339 L C -1.222 175.682 176.870 0.057 0.000 1.044 339 L CA -0.267 54.608 54.840 0.058 0.000 0.807 339 L CB 0.667 42.716 42.059 -0.016 0.000 1.192 339 L HN 0.354 nan 8.230 nan 0.000 0.425 340 L N 6.397 127.634 121.223 0.024 0.000 2.283 340 L HA 0.320 4.659 4.340 -0.002 0.000 0.281 340 L C -0.846 176.036 176.870 0.020 0.000 1.033 340 L CA -0.414 54.443 54.840 0.030 0.000 0.848 340 L CB 0.676 42.752 42.059 0.028 0.000 1.226 340 L HN 0.490 nan 8.230 nan 0.000 0.429 341 F N 4.620 124.441 119.950 -0.216 0.000 2.390 341 F HA 0.364 4.890 4.527 -0.002 0.000 0.361 341 F C 1.074 176.626 175.800 -0.413 0.000 1.124 341 F CA -1.048 56.664 58.000 -0.481 0.000 1.149 341 F CB 0.094 38.763 39.000 -0.551 0.000 1.160 341 F HN 0.477 nan 8.300 nan 0.000 0.501 342 R N 4.186 124.300 120.500 -0.643 0.000 3.416 342 R HA -0.207 4.132 4.340 -0.002 0.000 0.263 342 R C 1.036 177.114 176.300 -0.369 0.000 1.053 342 R CA 0.766 56.500 56.100 -0.610 0.000 0.705 342 R CB -1.906 27.826 30.300 -0.947 0.000 1.124 342 R HN 1.318 nan 8.270 nan 0.000 0.444 343 G N -1.033 107.632 108.800 -0.226 0.000 2.179 343 G HA2 -0.310 3.648 3.960 -0.002 0.000 0.260 343 G HA3 -0.310 3.648 3.960 -0.002 0.000 0.260 343 G C -0.217 174.607 174.900 -0.126 0.000 0.977 343 G CA 0.199 45.212 45.100 -0.146 0.000 0.641 343 G HN 0.313 nan 8.290 nan 0.000 0.533 344 L N 0.940 122.078 121.223 -0.142 0.000 2.376 344 L HA 0.661 5.000 4.340 -0.002 0.000 0.275 344 L C 0.307 177.153 176.870 -0.041 0.000 0.987 344 L CA -1.104 53.677 54.840 -0.098 0.000 0.828 344 L CB 1.612 43.591 42.059 -0.134 0.000 1.249 344 L HN 0.271 nan 8.230 nan 0.000 0.409 345 E N 4.888 125.079 120.200 -0.015 0.000 2.415 345 E HA 0.023 4.372 4.350 -0.002 0.000 0.260 345 E C 0.537 177.144 176.600 0.012 0.000 1.016 345 E CA 0.389 56.799 56.400 0.016 0.000 0.924 345 E CB 0.487 30.197 29.700 0.016 0.000 0.961 345 E HN 0.751 nan 8.360 nan 0.000 0.459 346 I N 0.890 121.490 120.570 0.051 0.000 4.227 346 I HA 0.280 4.449 4.170 -0.002 0.000 0.334 346 I C -0.254 175.910 176.117 0.079 0.000 1.341 346 I CA -0.437 60.899 61.300 0.059 0.000 1.123 346 I CB 1.106 39.171 38.000 0.109 0.000 1.097 346 I HN 0.163 nan 8.210 nan 0.000 0.399 347 T N 0.551 115.159 114.554 0.091 0.000 2.993 347 T HA 0.483 4.832 4.350 -0.002 0.000 0.312 347 T C -0.907 173.830 174.700 0.061 0.000 1.115 347 T CA -0.458 61.716 62.100 0.123 0.000 1.027 347 T CB 2.385 71.355 68.868 0.170 0.000 1.116 347 T HN 0.152 nan 8.240 nan 0.000 0.464 348 S N 1.045 116.753 115.700 0.013 0.000 2.541 348 S HA 0.935 5.404 4.470 -0.002 0.000 0.280 348 S C -0.355 174.115 174.600 -0.216 0.000 1.112 348 S CA 0.035 58.148 58.200 -0.145 0.000 0.925 348 S CB 1.380 64.521 63.200 -0.099 0.000 1.067 348 S HN 1.270 nan 8.310 nan 0.000 0.479 349 G N 1.090 109.556 108.800 -0.555 0.000 2.428 349 G HA2 0.701 4.659 3.960 -0.002 0.000 0.304 349 G HA3 0.701 4.659 3.960 -0.002 0.000 0.304 349 G C -0.327 174.277 174.900 -0.493 0.000 1.303 349 G CA 0.083 44.921 45.100 -0.436 0.000 0.825 349 G HN 1.631 nan 8.290 nan 0.000 0.484 350 G N -1.587 107.202 108.800 -0.019 0.000 2.337 350 G HA2 0.529 4.488 3.960 -0.002 0.000 0.298 350 G HA3 0.529 4.488 3.960 -0.002 0.000 0.298 350 G C -1.201 173.844 174.900 0.242 0.000 1.335 350 G CA 0.040 45.257 45.100 0.194 0.000 0.875 350 G HN 0.781 nan 8.290 nan 0.000 0.579 351 Q N -0.040 119.886 119.800 0.210 0.000 2.299 351 Q HA 0.554 4.892 4.340 -0.002 0.000 0.246 351 Q C 0.033 176.167 176.000 0.222 0.000 0.935 351 Q CA -0.626 55.280 55.803 0.172 0.000 0.887 351 Q CB 0.627 29.388 28.738 0.038 0.000 1.223 351 Q HN 0.482 nan 8.270 nan 0.000 0.439 352 R N 2.831 123.440 120.500 0.182 0.000 2.674 352 R HA 0.467 4.806 4.340 -0.002 0.000 0.266 352 R C -0.148 176.246 176.300 0.157 0.000 1.016 352 R CA -0.768 55.450 56.100 0.196 0.000 1.062 352 R CB 0.298 30.767 30.300 0.283 0.000 1.142 352 R HN 0.662 nan 8.270 nan 0.000 0.517 353 I N 2.220 122.849 120.570 0.098 0.000 2.529 353 I HA 0.024 4.192 4.170 -0.002 0.000 0.284 353 I C 1.256 177.410 176.117 0.062 0.000 1.082 353 I CA 0.058 61.343 61.300 -0.025 0.000 1.406 353 I CB 0.394 38.279 38.000 -0.192 0.000 1.405 353 I HN 0.798 nan 8.210 nan 0.000 0.548 354 H N 3.174 122.288 119.070 0.073 0.000 3.058 354 H HA 0.332 4.887 4.556 -0.002 0.000 0.266 354 H C -0.073 175.427 175.328 0.288 0.000 1.135 354 H CA -0.630 55.586 56.048 0.279 0.000 1.174 354 H CB 0.308 30.139 29.762 0.116 0.000 1.581 354 H HN 0.277 nan 8.280 nan 0.000 0.553 355 R N 1.219 121.588 120.500 -0.218 0.000 2.221 355 R HA 0.055 4.394 4.340 -0.002 0.000 0.327 355 R C 0.010 176.306 176.300 -0.006 0.000 1.033 355 R CA -0.555 55.489 56.100 -0.094 0.000 0.887 355 R CB 0.286 30.454 30.300 -0.220 0.000 1.057 355 R HN 0.336 nan 8.270 nan 0.000 0.455 356 Y N 3.463 123.769 120.300 0.011 0.000 2.102 356 Y HA -0.317 4.232 4.550 -0.002 0.000 0.280 356 Y C 1.630 177.496 175.900 -0.056 0.000 1.178 356 Y CA 2.024 60.122 58.100 -0.003 0.000 1.146 356 Y CB 0.302 38.770 38.460 0.014 0.000 0.968 356 Y HN 0.504 nan 8.280 nan 0.000 0.504 357 E N 0.603 120.777 120.200 -0.043 0.000 2.058 357 E HA -0.227 4.122 4.350 -0.002 0.000 0.194 357 E C 1.974 178.450 176.600 -0.206 0.000 0.997 357 E CA 1.839 58.156 56.400 -0.139 0.000 0.801 357 E CB -0.385 29.311 29.700 -0.006 0.000 0.746 357 E HN 0.724 nan 8.360 nan 0.000 0.450 358 E N 0.201 120.290 120.200 -0.185 0.000 2.409 358 E HA -0.126 4.223 4.350 -0.002 0.000 0.198 358 E C 1.890 178.363 176.600 -0.213 0.000 1.024 358 E CA 0.157 56.436 56.400 -0.201 0.000 0.861 358 E CB 0.008 29.562 29.700 -0.243 0.000 0.788 358 E HN 0.075 nan 8.360 nan 0.000 0.521 359 L N -0.123 120.946 121.223 -0.257 0.000 2.095 359 L HA -0.138 4.201 4.340 -0.002 0.000 0.204 359 L C 1.962 178.722 176.870 -0.184 0.000 1.080 359 L CA 1.059 55.772 54.840 -0.211 0.000 0.759 359 L CB -0.232 41.660 42.059 -0.279 0.000 0.914 359 L HN 0.115 nan 8.230 nan 0.000 0.439 360 L N -0.723 120.344 121.223 -0.260 0.000 2.056 360 L HA -0.182 4.157 4.340 -0.002 0.000 0.207 360 L C 2.504 179.294 176.870 -0.132 0.000 1.078 360 L CA 1.419 56.145 54.840 -0.190 0.000 0.749 360 L CB -0.830 41.101 42.059 -0.213 0.000 0.901 360 L HN 0.266 nan 8.230 nan 0.000 0.433 361 E N -0.901 119.216 120.200 -0.137 0.000 2.171 361 E HA -0.220 4.129 4.350 -0.002 0.000 0.197 361 E C 1.943 178.488 176.600 -0.091 0.000 0.997 361 E CA 1.307 57.644 56.400 -0.105 0.000 0.810 361 E CB -0.092 29.540 29.700 -0.113 0.000 0.738 361 E HN 0.244 nan 8.360 nan 0.000 0.467 362 S N -1.358 114.285 115.700 -0.094 0.000 2.582 362 S HA 0.242 4.710 4.470 -0.002 0.000 0.234 362 S C 0.877 175.449 174.600 -0.047 0.000 0.961 362 S CA -0.369 57.793 58.200 -0.063 0.000 0.953 362 S CB 0.023 63.189 63.200 -0.058 0.000 0.800 362 S HN 0.281 nan 8.310 nan 0.000 0.471 363 L N -0.236 120.936 121.223 -0.084 0.000 2.685 363 L HA 0.337 4.676 4.340 -0.002 0.000 0.235 363 L C 1.857 178.688 176.870 -0.065 0.000 1.070 363 L CA 0.225 54.998 54.840 -0.110 0.000 0.888 363 L CB 0.012 41.981 42.059 -0.151 0.000 1.203 363 L HN 0.127 nan 8.230 nan 0.000 0.499 364 K N 0.700 121.066 120.400 -0.057 0.000 2.365 364 K HA 0.119 4.438 4.320 -0.002 0.000 0.197 364 K C 1.828 178.405 176.600 -0.038 0.000 1.042 364 K CA 0.888 57.150 56.287 -0.042 0.000 0.987 364 K CB 0.116 32.592 32.500 -0.041 0.000 0.779 364 K HN 0.176 nan 8.250 nan 0.000 0.484 365 A N 1.138 123.932 122.820 -0.044 0.000 2.178 365 A HA 0.008 4.327 4.320 -0.002 0.000 0.211 365 A C 1.828 179.392 177.584 -0.033 0.000 1.157 365 A CA 0.743 52.757 52.037 -0.038 0.000 0.780 365 A CB 0.064 19.036 19.000 -0.046 0.000 0.828 365 A HN 0.143 nan 8.150 nan 0.000 0.476 366 K N -1.398 118.981 120.400 -0.033 0.000 2.464 366 K HA 0.318 4.637 4.320 -0.002 0.000 0.206 366 K C 0.442 177.028 176.600 -0.024 0.000 1.186 366 K CA 0.741 57.012 56.287 -0.027 0.000 0.990 366 K CB 0.527 33.013 32.500 -0.023 0.000 1.003 366 K HN 0.697 nan 8.250 nan 0.000 0.562 367 G N 2.543 111.327 108.800 -0.028 0.000 2.970 367 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.249 367 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.249 367 G C -0.645 174.243 174.900 -0.020 0.000 1.113 367 G CA -0.085 45.002 45.100 -0.022 0.000 1.119 367 G HN 0.150 nan 8.290 nan 0.000 0.552 368 M N 0.831 120.419 119.600 -0.021 0.000 2.277 368 M HA 0.267 4.746 4.480 -0.002 0.000 0.282 368 M C -0.748 175.559 176.300 0.011 0.000 1.074 368 M CA -0.969 54.333 55.300 0.004 0.000 0.954 368 M CB 2.055 34.668 32.600 0.023 0.000 1.672 368 M HN 0.197 nan 8.290 nan 0.000 0.471 369 D N 4.751 125.140 120.400 -0.019 0.000 2.479 369 D HA 0.031 4.670 4.640 -0.002 0.000 0.257 369 D C -1.712 174.590 176.300 0.003 0.000 1.230 369 D CA -0.811 53.166 54.000 -0.037 0.000 0.912 369 D CB 1.098 41.845 40.800 -0.088 0.000 1.130 369 D HN 0.266 nan 8.370 nan 0.000 0.515 370 P HA -0.170 nan 4.420 nan 0.000 0.214 370 P C 0.903 178.261 177.300 0.096 0.000 1.163 370 P CA 1.352 64.484 63.100 0.053 0.000 0.889 370 P CB -0.016 31.689 31.700 0.009 0.000 0.790 371 E N -0.483 119.753 120.200 0.061 0.000 2.516 371 E HA 0.025 4.374 4.350 -0.002 0.000 0.199 371 E C 1.648 178.270 176.600 0.037 0.000 1.069 371 E CA 0.567 57.026 56.400 0.098 0.000 0.876 371 E CB -0.575 29.168 29.700 0.071 0.000 0.843 371 E HN 0.113 nan 8.360 nan 0.000 0.530 372 A N 1.536 124.298 122.820 -0.096 0.000 1.898 372 A HA -0.052 4.267 4.320 -0.002 0.000 0.216 372 A C 1.130 178.496 177.584 -0.362 0.000 1.181 372 A CA 0.628 52.464 52.037 -0.335 0.000 0.620 372 A CB -0.585 18.029 19.000 -0.643 0.000 0.819 372 A HN 0.316 nan 8.150 nan 0.000 0.442 373 F N -0.407 119.548 119.950 0.008 0.000 2.949 373 F HA 0.196 4.722 4.527 -0.002 0.000 0.291 373 F C 1.534 177.440 175.800 0.177 0.000 1.214 373 F CA -0.210 57.825 58.000 0.058 0.000 1.381 373 F CB -0.453 38.515 39.000 -0.053 0.000 1.066 373 F HN 0.387 nan 8.300 nan 0.000 0.520 374 H N 0.492 119.675 119.070 0.187 0.000 2.421 374 H HA -0.080 4.475 4.556 -0.002 0.000 0.298 374 H C 2.103 177.561 175.328 0.217 0.000 1.087 374 H CA 1.600 57.762 56.048 0.191 0.000 1.330 374 H CB 0.166 29.995 29.762 0.113 0.000 1.388 374 H HN 0.520 nan 8.280 nan 0.000 0.526 375 G N -1.081 107.894 108.800 0.292 0.000 2.551 375 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.216 375 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.216 375 G C 1.553 176.591 174.900 0.230 0.000 1.137 375 G CA 0.324 45.563 45.100 0.231 0.000 0.798 375 G HN 0.490 nan 8.290 nan 0.000 0.536 376 Y N 1.171 121.582 120.300 0.185 0.000 2.176 376 Y HA 0.133 4.682 4.550 -0.002 0.000 0.291 376 Y C 2.444 178.520 175.900 0.293 0.000 1.122 376 Y CA 1.022 59.249 58.100 0.212 0.000 1.128 376 Y CB -0.148 38.466 38.460 0.258 0.000 1.005 376 Y HN 0.055 nan 8.280 nan 0.000 0.509 377 L N 0.239 121.676 121.223 0.357 0.000 2.191 377 L HA -0.172 4.167 4.340 -0.002 0.000 0.212 377 L C 2.349 179.420 176.870 0.335 0.000 1.103 377 L CA 1.055 56.110 54.840 0.358 0.000 0.769 377 L CB -0.662 41.604 42.059 0.346 0.000 0.908 377 L HN 0.225 nan 8.230 nan 0.000 0.438 378 E N 0.175 120.462 120.200 0.144 0.000 2.136 378 E HA -0.269 4.080 4.350 -0.002 0.000 0.202 378 E C 2.293 178.978 176.600 0.141 0.000 1.019 378 E CA 1.475 57.921 56.400 0.076 0.000 0.819 378 E CB -0.499 29.241 29.700 0.067 0.000 0.739 378 E HN 0.348 nan 8.360 nan 0.000 0.458 379 V N 0.004 119.969 119.914 0.085 0.000 2.626 379 V HA -0.189 3.930 4.120 -0.002 0.000 0.252 379 V C 1.606 177.654 176.094 -0.076 0.000 1.067 379 V CA 1.193 63.486 62.300 -0.012 0.000 1.081 379 V CB -0.406 31.247 31.823 -0.283 0.000 0.686 379 V HN 0.129 nan 8.190 nan 0.000 0.468 380 F N 0.175 120.141 119.950 0.027 0.000 2.802 380 F HA 0.110 4.636 4.527 -0.002 0.000 0.300 380 F C 2.118 177.916 175.800 -0.004 0.000 1.168 380 F CA 0.705 58.746 58.000 0.068 0.000 1.433 380 F CB -0.254 38.825 39.000 0.130 0.000 1.115 380 F HN 0.107 nan 8.300 nan 0.000 0.582 381 K N -0.597 119.721 120.400 -0.136 0.000 2.296 381 K HA -0.048 4.271 4.320 -0.002 0.000 0.200 381 K C -0.459 175.780 176.600 -0.601 0.000 1.048 381 K CA 0.761 56.696 56.287 -0.588 0.000 0.966 381 K CB -0.016 31.850 32.500 -1.057 0.000 0.754 381 K HN 0.237 nan 8.250 nan 0.000 0.466 382 Y N 0.827 121.100 120.300 -0.044 0.000 2.915 382 Y HA 0.294 4.843 4.550 -0.002 0.000 0.350 382 Y C 0.486 176.363 175.900 -0.037 0.000 1.061 382 Y CA -1.022 57.049 58.100 -0.048 0.000 1.179 382 Y CB 0.797 39.215 38.460 -0.071 0.000 1.180 382 Y HN 0.083 nan 8.280 nan 0.000 0.605 383 G N 2.563 111.417 108.800 0.090 0.000 2.247 383 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.260 383 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.260 383 G C -0.316 174.610 174.900 0.044 0.000 0.852 383 G CA -0.241 44.907 45.100 0.081 0.000 1.281 383 G HN 0.461 nan 8.290 nan 0.000 0.378 384 M N 3.260 122.906 119.600 0.077 0.000 2.144 384 M HA 0.504 4.983 4.480 -0.002 0.000 0.356 384 M C -1.918 174.395 176.300 0.022 0.000 1.217 384 M CA -2.594 52.726 55.300 0.034 0.000 1.087 384 M CB 1.036 33.690 32.600 0.090 0.000 1.609 384 M HN 0.137 nan 8.290 nan 0.000 0.467 385 P HA 0.225 nan 4.420 nan 0.000 0.269 385 P C -2.658 174.392 177.300 -0.416 0.000 1.215 385 P CA -0.948 61.876 63.100 -0.461 0.000 0.780 385 P CB -0.367 30.786 31.700 -0.910 0.000 0.898 386 P HA 0.043 nan 4.420 nan 0.000 0.261 386 P C -0.674 176.478 177.300 -0.246 0.000 1.203 386 P CA 0.738 63.460 63.100 -0.630 0.000 0.767 386 P CB -0.293 31.148 31.700 -0.432 0.000 0.785 387 H N 1.454 120.479 119.070 -0.075 0.000 2.943 387 H HA 0.914 5.469 4.556 -0.002 0.000 0.323 387 H C -0.288 175.091 175.328 0.084 0.000 1.296 387 H CA -1.280 54.760 56.048 -0.013 0.000 1.155 387 H CB 1.095 30.834 29.762 -0.039 0.000 1.882 387 H HN 0.539 nan 8.280 nan 0.000 0.553 388 G N -1.939 107.056 108.800 0.324 0.000 2.441 388 G HA2 0.580 4.539 3.960 -0.002 0.000 0.294 388 G HA3 0.580 4.539 3.960 -0.002 0.000 0.294 388 G C -1.056 174.011 174.900 0.278 0.000 1.393 388 G CA -0.279 44.998 45.100 0.295 0.000 0.796 388 G HN 1.201 nan 8.290 nan 0.000 0.494 389 G N -1.745 107.224 108.800 0.282 0.000 2.561 389 G HA2 0.951 4.910 3.960 -0.002 0.000 0.310 389 G HA3 0.951 4.910 3.960 -0.002 0.000 0.310 389 G C -1.385 173.713 174.900 0.331 0.000 1.292 389 G CA 0.261 45.492 45.100 0.218 0.000 0.811 389 G HN 1.922 nan 8.290 nan 0.000 0.482 390 F N -2.595 117.461 119.950 0.176 0.000 2.807 390 F HA 0.885 5.411 4.527 -0.002 0.000 0.316 390 F C -0.578 175.304 175.800 0.137 0.000 1.162 390 F CA -1.209 56.862 58.000 0.118 0.000 0.910 390 F CB 1.241 40.352 39.000 0.184 0.000 1.314 390 F HN 1.259 nan 8.300 nan 0.000 0.454 391 A N 1.525 124.538 122.820 0.321 0.000 2.414 391 A HA 0.849 5.168 4.320 -0.002 0.000 0.306 391 A C -1.411 176.344 177.584 0.285 0.000 1.054 391 A CA -0.833 51.340 52.037 0.226 0.000 0.724 391 A CB 1.253 20.338 19.000 0.141 0.000 1.267 391 A HN 0.778 nan 8.150 nan 0.000 0.418 392 I N 1.629 122.330 120.570 0.219 0.000 2.392 392 I HA 0.436 4.605 4.170 -0.002 0.000 0.295 392 I C 1.000 177.178 176.117 0.101 0.000 0.985 392 I CA -0.589 60.808 61.300 0.162 0.000 1.221 392 I CB 1.988 40.068 38.000 0.134 0.000 1.366 392 I HN 0.752 nan 8.210 nan 0.000 0.467 393 G N 4.111 112.965 108.800 0.089 0.000 2.519 393 G HA2 0.361 4.320 3.960 -0.002 0.000 0.306 393 G HA3 0.361 4.320 3.960 -0.002 0.000 0.306 393 G C 0.945 175.877 174.900 0.053 0.000 0.965 393 G CA 0.075 45.220 45.100 0.074 0.000 1.291 393 G HN 0.898 nan 8.290 nan 0.000 0.450 394 A N 3.197 126.049 122.820 0.053 0.000 1.884 394 A HA -0.165 4.154 4.320 -0.002 0.000 0.219 394 A C 2.158 179.760 177.584 0.030 0.000 1.197 394 A CA 2.173 54.218 52.037 0.013 0.000 0.637 394 A CB -0.274 18.717 19.000 -0.016 0.000 0.827 394 A HN 0.550 nan 8.150 nan 0.000 0.450 395 E N -0.599 119.628 120.200 0.045 0.000 2.072 395 E HA -0.125 4.224 4.350 -0.002 0.000 0.191 395 E C 2.252 178.864 176.600 0.019 0.000 0.985 395 E CA 1.264 57.685 56.400 0.035 0.000 0.801 395 E CB -0.208 29.518 29.700 0.043 0.000 0.750 395 E HN 0.593 nan 8.360 nan 0.000 0.452 396 R N 0.014 120.514 120.500 0.001 0.000 2.083 396 R HA -0.142 4.196 4.340 -0.002 0.000 0.237 396 R C 2.342 178.663 176.300 0.036 0.000 1.137 396 R CA 1.233 57.327 56.100 -0.010 0.000 0.951 396 R CB -0.542 29.738 30.300 -0.034 0.000 0.851 396 R HN 0.139 nan 8.270 nan 0.000 0.434 397 L N 0.723 121.988 121.223 0.071 0.000 2.042 397 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 397 L C 1.879 178.817 176.870 0.114 0.000 1.076 397 L CA 2.019 56.937 54.840 0.130 0.000 0.749 397 L CB -0.710 41.390 42.059 0.068 0.000 0.893 397 L HN 0.124 nan 8.230 nan 0.000 0.432 398 T N -0.771 113.820 114.554 0.061 0.000 2.821 398 T HA -0.220 4.129 4.350 -0.002 0.000 0.267 398 T C 1.717 176.438 174.700 0.035 0.000 1.046 398 T CA 1.480 63.611 62.100 0.051 0.000 1.139 398 T CB -0.219 68.675 68.868 0.044 0.000 0.871 398 T HN 0.511 nan 8.240 nan 0.000 0.454 399 Q N 0.773 120.581 119.800 0.014 0.000 1.993 399 Q HA -0.179 4.160 4.340 -0.002 0.000 0.202 399 Q C 2.058 178.010 176.000 -0.080 0.000 0.984 399 Q CA 1.289 57.075 55.803 -0.028 0.000 0.837 399 Q CB -0.018 28.696 28.738 -0.039 0.000 0.902 399 Q HN 0.190 nan 8.270 nan 0.000 0.423 400 K N 0.543 120.876 120.400 -0.112 0.000 2.217 400 K HA -0.096 4.223 4.320 -0.002 0.000 0.202 400 K C 2.072 178.506 176.600 -0.277 0.000 1.051 400 K CA 0.369 56.475 56.287 -0.302 0.000 0.952 400 K CB -0.372 31.791 32.500 -0.563 0.000 0.736 400 K HN 0.221 nan 8.250 nan 0.000 0.453 401 L N 0.770 122.001 121.223 0.015 0.000 2.027 401 L HA -0.073 4.266 4.340 -0.002 0.000 0.206 401 L C 1.738 178.597 176.870 -0.019 0.000 1.074 401 L CA 1.598 56.470 54.840 0.054 0.000 0.745 401 L CB -0.254 41.829 42.059 0.041 0.000 0.898 401 L HN 0.035 nan 8.230 nan 0.000 0.433 402 L N -0.446 120.776 121.223 -0.001 0.000 2.611 402 L HA 0.290 4.629 4.340 -0.002 0.000 0.229 402 L C 1.272 178.124 176.870 -0.031 0.000 1.137 402 L CA 0.368 55.221 54.840 0.021 0.000 0.901 402 L CB -0.845 41.241 42.059 0.044 0.000 1.098 402 L HN 0.491 nan 8.230 nan 0.000 0.456 403 G N 1.355 110.102 108.800 -0.087 0.000 2.305 403 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.287 403 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.287 403 G C 0.198 175.018 174.900 -0.134 0.000 1.036 403 G CA -0.031 44.995 45.100 -0.123 0.000 0.887 403 G HN 0.280 nan 8.290 nan 0.000 0.505 404 L N -0.715 120.423 121.223 -0.141 0.000 2.426 404 L HA 0.185 4.523 4.340 -0.002 0.000 0.271 404 L C -0.301 176.396 176.870 -0.289 0.000 1.169 404 L CA -1.761 52.947 54.840 -0.220 0.000 0.836 404 L CB 0.759 42.720 42.059 -0.163 0.000 1.112 404 L HN -0.045 nan 8.230 nan 0.000 0.465 405 P HA -0.138 nan 4.420 nan 0.000 0.217 405 P C -0.215 176.925 177.300 -0.267 0.000 1.148 405 P CA 1.280 64.166 63.100 -0.358 0.000 0.828 405 P CB 0.153 31.572 31.700 -0.468 0.000 0.783 406 N N -2.622 115.901 118.700 -0.295 0.000 2.504 406 N HA 0.012 4.751 4.740 -0.002 0.000 0.268 406 N C 0.342 175.893 175.510 0.068 0.000 1.184 406 N CA -0.361 52.661 53.050 -0.047 0.000 0.875 406 N CB 1.490 40.029 38.487 0.088 0.000 1.630 406 N HN -0.319 nan 8.380 nan 0.000 0.486 407 V N 3.679 123.622 119.914 0.049 0.000 2.469 407 V HA -0.167 3.952 4.120 -0.002 0.000 0.251 407 V C 2.249 178.407 176.094 0.106 0.000 1.064 407 V CA 1.813 64.143 62.300 0.051 0.000 1.066 407 V CB -0.476 31.352 31.823 0.008 0.000 0.667 407 V HN 0.653 nan 8.190 nan 0.000 0.461 408 R N -1.403 119.183 120.500 0.143 0.000 2.241 408 R HA -0.148 4.191 4.340 -0.002 0.000 0.224 408 R C 1.992 178.333 176.300 0.068 0.000 1.101 408 R CA 1.544 57.697 56.100 0.089 0.000 0.995 408 R CB -0.484 29.845 30.300 0.050 0.000 0.870 408 R HN 0.567 nan 8.270 nan 0.000 0.463 409 Y N 0.518 120.803 120.300 -0.025 0.000 2.509 409 Y HA -0.030 4.519 4.550 -0.002 0.000 0.293 409 Y C 2.311 178.189 175.900 -0.035 0.000 1.133 409 Y CA 0.773 58.854 58.100 -0.032 0.000 1.283 409 Y CB -0.097 38.348 38.460 -0.025 0.000 1.001 409 Y HN 0.087 nan 8.280 nan 0.000 0.555 410 A N -0.391 122.500 122.820 0.118 0.000 2.195 410 A HA 0.111 4.430 4.320 -0.002 0.000 0.210 410 A C 1.115 178.708 177.584 0.015 0.000 1.165 410 A CA -0.144 51.927 52.037 0.057 0.000 0.806 410 A CB -0.212 18.819 19.000 0.052 0.000 0.847 410 A HN 0.193 nan 8.150 nan 0.000 0.482 411 R N -0.662 119.837 120.500 -0.001 0.000 2.368 411 R HA 0.583 4.922 4.340 -0.002 0.000 0.302 411 R C 1.104 177.336 176.300 -0.113 0.000 1.002 411 R CA 0.455 56.538 56.100 -0.027 0.000 0.929 411 R CB 1.006 31.309 30.300 0.004 0.000 1.073 411 R HN 0.104 nan 8.270 nan 0.000 0.464 412 A N 4.371 127.092 122.820 -0.165 0.000 1.845 412 A HA -0.014 4.305 4.320 -0.002 0.000 0.215 412 A C 0.130 177.298 177.584 -0.692 0.000 1.195 412 A CA 1.017 52.779 52.037 -0.458 0.000 0.616 412 A CB -0.198 18.527 19.000 -0.457 0.000 0.832 412 A HN 0.611 nan 8.150 nan 0.000 0.443 413 F N 0.489 120.443 119.950 0.007 0.000 2.453 413 F HA 0.398 4.924 4.527 -0.002 0.000 0.358 413 F C -2.414 173.393 175.800 0.011 0.000 1.129 413 F CA -2.324 55.682 58.000 0.011 0.000 1.200 413 F CB 0.594 39.609 39.000 0.025 0.000 1.431 413 F HN 0.011 nan 8.300 nan 0.000 0.503 414 P HA 0.025 nan 4.420 nan 0.000 0.270 414 P C 0.452 177.812 177.300 0.101 0.000 1.221 414 P CA -0.451 62.694 63.100 0.076 0.000 0.788 414 P CB 0.683 32.397 31.700 0.024 0.000 0.904 415 R N 0.000 120.555 120.500 0.092 0.000 2.786 415 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 415 R CA 0.000 56.159 56.100 0.098 0.000 0.921 415 R CB 0.000 30.361 30.300 0.103 0.000 0.687 415 R HN 0.000 nan 8.270 nan 0.000 0.535