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 1z02_1_A DATA FIRST_RESID 16 DATA SEQUENCE ISDARANNAK TQSQYQPYKD AAWGFINHWY PALFTHELEE DQVQGIQICG DATA SEQUENCE VPIVLRRVNG KVFALKDQCL HRGVRLSEKP TCFTKSTISC WYHGFTFDLE DATA SEQUENCE TGKLVTIVAN PEDKLIGTTG VTTYPVHEVN GMIFVFVRED DFPDEDVPPL DATA SEQUENCE AHDLPFRFPE RSEQFPHPLW PSSPSVLDDN AVVHGMHRTG FGNWRIACEN DATA SEQUENCE GFDNAHILVH KDNTIVHAMD WVLPLGLLPT SDDCIAVVED DDGPKGMMQW DATA SEQUENCE LFTDKWAPVL ENQELGLKVE GLKGRHYRTS VVLPGVLMVE NWPEEHVVQY DATA SEQUENCE EWYVPITDDT HEYWEILVRV CPTDEDRKKF QYRYDHMYKP LCLHGFNDSD DATA SEQUENCE LYAREAMQNF YYDGTGWDDE QLVATDISPI TWRKLASRWN RGIAKPGRGV DATA SEQUENCE AGAVKDTSLI FKQTADGKRP GYKVEQI 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.131 176.117 0.023 0.000 1.063 16 I CA 0.000 61.316 61.300 0.027 0.000 1.566 16 I CB 0.000 38.020 38.000 0.032 0.000 1.214 17 S N 2.846 118.561 115.700 0.024 0.000 2.562 17 S HA 0.268 4.739 4.470 0.003 0.000 0.275 17 S C 0.541 175.156 174.600 0.024 0.000 1.281 17 S CA -0.142 58.070 58.200 0.021 0.000 1.045 17 S CB 1.041 64.252 63.200 0.019 0.000 0.962 17 S HN 0.629 nan 8.310 nan 0.000 0.503 18 D N 3.136 123.548 120.400 0.020 0.000 2.371 18 D HA 0.136 4.778 4.640 0.003 0.000 0.221 18 D C 1.556 177.870 176.300 0.023 0.000 0.986 18 D CA 0.863 54.875 54.000 0.021 0.000 0.899 18 D CB 0.040 40.849 40.800 0.016 0.000 0.902 18 D HN 0.578 nan 8.370 nan 0.000 0.530 19 A N 0.852 123.686 122.820 0.023 0.000 2.218 19 A HA 0.012 4.334 4.320 0.003 0.000 0.209 19 A C 1.032 178.635 177.584 0.032 0.000 1.168 19 A CA -0.229 51.822 52.037 0.024 0.000 0.804 19 A CB -0.319 18.693 19.000 0.020 0.000 0.834 19 A HN 0.219 nan 8.150 nan 0.000 0.482 20 R N -1.198 119.324 120.500 0.038 0.000 2.694 20 R HA 0.510 4.852 4.340 0.003 0.000 0.268 20 R C 0.917 177.252 176.300 0.058 0.000 1.061 20 R CA 0.326 56.456 56.100 0.050 0.000 1.133 20 R CB 0.517 30.852 30.300 0.058 0.000 1.020 20 R HN -0.027 nan 8.270 nan 0.000 0.475 21 A N 2.579 125.441 122.820 0.070 0.000 1.968 21 A HA -0.183 4.139 4.320 0.003 0.000 0.217 21 A C 0.874 178.518 177.584 0.100 0.000 1.169 21 A CA 1.226 53.311 52.037 0.080 0.000 0.638 21 A CB -0.883 18.169 19.000 0.087 0.000 0.812 21 A HN 0.960 nan 8.150 nan 0.000 0.446 22 N N 1.367 120.140 118.700 0.122 0.000 3.124 22 N HA 0.084 4.825 4.740 0.003 0.000 0.284 22 N C -0.238 175.328 175.510 0.093 0.000 1.209 22 N CA -0.309 52.833 53.050 0.153 0.000 1.149 22 N CB -0.264 38.364 38.487 0.235 0.000 1.434 22 N HN 0.671 nan 8.380 nan 0.000 0.529 23 N N 0.240 118.975 118.700 0.058 0.000 2.381 23 N HA 0.116 4.857 4.740 0.003 0.000 0.254 23 N C 1.005 176.514 175.510 -0.002 0.000 1.264 23 N CA -0.561 52.507 53.050 0.029 0.000 0.942 23 N CB 0.790 39.291 38.487 0.023 0.000 1.190 23 N HN 0.260 nan 8.380 nan 0.000 0.495 24 A N 0.569 123.383 122.820 -0.010 0.000 1.917 24 A HA -0.237 4.085 4.320 0.003 0.000 0.219 24 A C 2.208 179.755 177.584 -0.061 0.000 1.182 24 A CA 1.361 53.378 52.037 -0.034 0.000 0.633 24 A CB -0.669 18.318 19.000 -0.020 0.000 0.819 24 A HN 0.750 nan 8.150 nan 0.000 0.448 25 K N -0.594 119.781 120.400 -0.042 0.000 2.057 25 K HA -0.116 4.206 4.320 0.003 0.000 0.207 25 K C 2.056 178.610 176.600 -0.077 0.000 1.049 25 K CA 2.078 58.337 56.287 -0.047 0.000 0.931 25 K CB -0.829 31.658 32.500 -0.021 0.000 0.714 25 K HN 0.488 nan 8.250 nan 0.000 0.440 26 T N 1.807 116.322 114.554 -0.066 0.000 2.746 26 T HA -0.113 4.238 4.350 0.003 0.000 0.267 26 T C 1.904 176.398 174.700 -0.343 0.000 1.039 26 T CA 1.279 63.332 62.100 -0.078 0.000 1.142 26 T CB -0.060 68.831 68.868 0.037 0.000 0.866 26 T HN 0.390 nan 8.240 nan 0.000 0.444 27 Q N 1.124 120.674 119.800 -0.416 0.000 2.170 27 Q HA -0.083 4.259 4.340 0.003 0.000 0.203 27 Q C 2.651 178.236 176.000 -0.693 0.000 0.976 27 Q CA 1.564 56.864 55.803 -0.839 0.000 0.858 27 Q CB -0.321 28.229 28.738 -0.313 0.000 0.907 27 Q HN 0.649 nan 8.270 nan 0.000 0.433 28 S N 0.276 115.771 115.700 -0.342 0.000 2.474 28 S HA -0.137 4.334 4.470 0.003 0.000 0.235 28 S C 1.611 176.100 174.600 -0.185 0.000 0.997 28 S CA 0.707 58.784 58.200 -0.205 0.000 0.949 28 S CB -0.033 63.098 63.200 -0.115 0.000 0.766 28 S HN 0.342 nan 8.310 nan 0.000 0.517 29 Q N 0.167 119.826 119.800 -0.235 0.000 2.444 29 Q HA 0.096 4.438 4.340 0.003 0.000 0.206 29 Q C -0.273 175.731 176.000 0.007 0.000 0.948 29 Q CA 0.393 56.139 55.803 -0.094 0.000 0.946 29 Q CB 0.028 28.748 28.738 -0.030 0.000 1.027 29 Q HN 1.057 nan 8.270 nan 0.000 0.513 30 Y N -3.459 116.841 120.300 -0.001 0.000 2.720 30 Y HA 0.399 4.951 4.550 0.002 0.000 0.264 30 Y C 1.018 176.937 175.900 0.032 0.000 0.989 30 Y CA -0.745 57.355 58.100 -0.001 0.000 1.100 30 Y CB -0.496 37.929 38.460 -0.059 0.000 1.196 30 Y HN -0.188 nan 8.280 nan 0.000 0.631 31 Q N 2.363 122.214 119.800 0.085 0.000 2.079 31 Q HA 0.064 4.406 4.340 0.003 0.000 0.200 31 Q C -1.014 175.036 176.000 0.083 0.000 0.974 31 Q CA 1.818 57.656 55.803 0.057 0.000 0.840 31 Q CB -0.941 27.798 28.738 0.001 0.000 0.898 31 Q HN 0.380 nan 8.270 nan 0.000 0.430 32 P HA -0.146 nan 4.420 nan 0.000 0.218 32 P C 0.544 177.959 177.300 0.191 0.000 1.148 32 P CA 1.065 64.250 63.100 0.142 0.000 0.822 32 P CB -0.219 31.572 31.700 0.151 0.000 0.784 33 Y N 0.977 121.323 120.300 0.077 0.000 2.263 33 Y HA -0.113 4.439 4.550 0.003 0.000 0.292 33 Y C 1.886 177.588 175.900 -0.331 0.000 1.130 33 Y CA 1.579 59.662 58.100 -0.029 0.000 1.179 33 Y CB -0.288 38.130 38.460 -0.070 0.000 0.998 33 Y HN -0.180 nan 8.280 nan 0.000 0.532 34 K N -0.325 119.999 120.400 -0.126 0.000 2.211 34 K HA -0.134 4.187 4.320 0.003 0.000 0.203 34 K C 1.013 177.356 176.600 -0.427 0.000 1.050 34 K CA 1.373 57.379 56.287 -0.470 0.000 0.945 34 K CB -0.048 32.347 32.500 -0.175 0.000 0.732 34 K HN 0.326 nan 8.250 nan 0.000 0.451 35 D N 0.381 120.656 120.400 -0.208 0.000 2.348 35 D HA -0.006 4.636 4.640 0.003 0.000 0.211 35 D C 0.610 176.834 176.300 -0.126 0.000 0.998 35 D CA 0.357 54.282 54.000 -0.126 0.000 0.873 35 D CB 0.283 41.066 40.800 -0.029 0.000 0.925 35 D HN 0.092 nan 8.370 nan 0.000 0.524 36 A N 0.483 123.153 122.820 -0.250 0.000 2.840 36 A HA 0.492 4.814 4.320 0.003 0.000 0.269 36 A C 1.838 179.326 177.584 -0.161 0.000 1.439 36 A CA 0.297 52.171 52.037 -0.272 0.000 1.083 36 A CB -0.410 18.180 19.000 -0.685 0.000 1.019 36 A HN 0.096 nan 8.150 nan 0.000 0.607 37 A N -0.348 122.410 122.820 -0.102 0.000 1.908 37 A HA -0.156 4.166 4.320 0.003 0.000 0.218 37 A C 1.549 179.179 177.584 0.078 0.000 1.181 37 A CA 1.315 53.314 52.037 -0.063 0.000 0.627 37 A CB -0.642 18.298 19.000 -0.100 0.000 0.818 37 A HN 0.799 nan 8.150 nan 0.000 0.445 38 W N -0.672 120.656 121.300 0.046 0.000 3.077 38 W HA 0.394 5.056 4.660 0.002 0.000 0.245 38 W C 1.270 177.728 176.519 -0.102 0.000 1.316 38 W CA 1.234 58.589 57.345 0.016 0.000 1.537 38 W CB -0.260 29.190 29.460 -0.017 0.000 1.131 38 W HN 0.712 nan 8.180 nan 0.000 0.695 39 G N -0.519 108.307 108.800 0.044 0.000 2.612 39 G HA2 -0.180 3.782 3.960 0.003 0.000 0.686 39 G HA3 -0.180 3.782 3.960 0.003 0.000 0.686 39 G C -0.997 173.739 174.900 -0.273 0.000 1.274 39 G CA -1.385 43.467 45.100 -0.413 0.000 0.849 39 G HN -0.055 nan 8.290 nan 0.000 0.595 40 F N 0.305 120.183 119.950 -0.121 0.000 2.411 40 F HA 0.591 5.120 4.527 0.002 0.000 0.355 40 F C 1.259 177.119 175.800 0.099 0.000 1.117 40 F CA -0.608 57.403 58.000 0.019 0.000 1.139 40 F CB 1.212 40.170 39.000 -0.070 0.000 1.120 40 F HN 0.541 nan 8.300 nan 0.000 0.493 41 I N 3.562 124.296 120.570 0.272 0.000 2.783 41 I HA 0.271 4.442 4.170 0.003 0.000 0.312 41 I C -0.003 176.106 176.117 -0.014 0.000 0.988 41 I CA -0.414 60.944 61.300 0.097 0.000 1.182 41 I CB 0.976 38.980 38.000 0.007 0.000 1.368 41 I HN 0.804 nan 8.210 nan 0.000 0.511 42 N N 2.202 120.659 118.700 -0.405 0.000 2.814 42 N HA -0.184 4.558 4.740 0.003 0.000 0.247 42 N C -1.328 173.606 175.510 -0.960 0.000 1.089 42 N CA 0.219 52.700 53.050 -0.949 0.000 0.682 42 N CB -1.252 36.773 38.487 -0.770 0.000 0.970 42 N HN 0.562 nan 8.380 nan 0.000 0.554 43 H N -1.801 116.766 119.070 -0.838 0.000 2.985 43 H HA 0.465 5.023 4.556 0.003 0.000 0.360 43 H C -0.953 174.075 175.328 -0.500 0.000 1.221 43 H CA -0.442 55.347 56.048 -0.431 0.000 1.121 43 H CB 0.758 30.339 29.762 -0.301 0.000 1.854 43 H HN 0.144 nan 8.280 nan 0.000 0.551 44 W N 1.590 122.874 121.300 -0.027 0.000 2.315 44 W HA 0.441 5.102 4.660 0.002 0.000 0.316 44 W C -0.857 175.495 176.519 -0.279 0.000 1.211 44 W CA 0.067 57.417 57.345 0.008 0.000 1.201 44 W CB 0.507 29.996 29.460 0.049 0.000 1.184 44 W HN 0.377 nan 8.180 nan 0.000 0.544 45 Y N 2.527 122.966 120.300 0.233 0.000 2.562 45 Y HA 0.370 4.922 4.550 0.002 0.000 0.345 45 Y C -2.033 173.687 175.900 -0.301 0.000 1.045 45 Y CA -2.870 55.192 58.100 -0.063 0.000 1.028 45 Y CB 2.099 40.461 38.460 -0.164 0.000 1.297 45 Y HN 0.126 nan 8.280 nan 0.000 0.463 46 P HA 0.216 nan 4.420 nan 0.000 0.281 46 P C -0.545 176.173 177.300 -0.971 0.000 1.252 46 P CA 0.188 62.344 63.100 -1.573 0.000 0.778 46 P CB 1.981 31.885 31.700 -2.994 0.000 0.895 47 A N 4.724 127.206 122.820 -0.562 0.000 1.944 47 A HA 0.354 4.675 4.320 0.003 0.000 0.207 47 A C 0.739 178.366 177.584 0.072 0.000 1.265 47 A CA 0.885 52.846 52.037 -0.126 0.000 0.712 47 A CB -0.058 18.896 19.000 -0.076 0.000 0.915 47 A HN 0.534 nan 8.150 nan 0.000 0.470 48 L N -2.219 118.991 121.223 -0.022 0.000 2.622 48 L HA 0.445 4.787 4.340 0.003 0.000 0.258 48 L C -1.351 175.490 176.870 -0.048 0.000 0.996 48 L CA -0.857 54.016 54.840 0.056 0.000 0.858 48 L CB 1.921 44.003 42.059 0.039 0.000 1.449 48 L HN 0.283 nan 8.230 nan 0.000 0.411 49 F N -0.160 119.789 119.950 -0.003 0.000 2.410 49 F HA 0.137 4.665 4.527 0.003 0.000 0.334 49 F C 1.718 177.365 175.800 -0.255 0.000 1.134 49 F CA 0.056 57.937 58.000 -0.198 0.000 1.227 49 F CB 1.413 40.071 39.000 -0.571 0.000 1.194 49 F HN 0.536 nan 8.300 nan 0.000 0.571 50 T N 0.020 114.611 114.554 0.062 0.000 2.737 50 T HA -0.282 4.069 4.350 0.003 0.000 0.269 50 T C 1.675 176.408 174.700 0.055 0.000 1.040 50 T CA 2.186 64.316 62.100 0.051 0.000 1.142 50 T CB -0.627 68.293 68.868 0.087 0.000 0.861 50 T HN 0.691 nan 8.240 nan 0.000 0.456 51 H N 0.853 120.006 119.070 0.137 0.000 2.545 51 H HA 0.163 4.721 4.556 0.003 0.000 0.282 51 H C 1.583 176.968 175.328 0.096 0.000 1.020 51 H CA 0.925 57.025 56.048 0.087 0.000 1.243 51 H CB -0.450 29.335 29.762 0.039 0.000 1.377 51 H HN 0.399 nan 8.280 nan 0.000 0.581 52 E N 0.348 120.540 120.200 -0.012 0.000 2.479 52 E HA 0.166 4.518 4.350 0.003 0.000 0.193 52 E C -0.274 176.369 176.600 0.072 0.000 1.049 52 E CA -0.053 56.395 56.400 0.080 0.000 0.870 52 E CB 0.555 30.289 29.700 0.056 0.000 0.944 52 E HN 0.345 nan 8.360 nan 0.000 0.492 53 L N 1.976 123.239 121.223 0.066 0.000 2.563 53 L HA 0.286 4.628 4.340 0.003 0.000 0.259 53 L C -0.703 176.207 176.870 0.068 0.000 1.034 53 L CA -0.011 54.866 54.840 0.061 0.000 0.899 53 L CB 1.268 43.358 42.059 0.051 0.000 1.159 53 L HN -0.007 nan 8.230 nan 0.000 0.456 54 E N 1.096 121.336 120.200 0.068 0.000 2.292 54 E HA 0.168 4.520 4.350 0.003 0.000 0.258 54 E C -0.482 176.155 176.600 0.060 0.000 1.115 54 E CA -0.732 55.707 56.400 0.065 0.000 0.929 54 E CB 1.358 31.094 29.700 0.060 0.000 1.161 54 E HN 0.348 nan 8.360 nan 0.000 0.453 55 E N 1.107 121.342 120.200 0.058 0.000 2.558 55 E HA -0.149 4.203 4.350 0.003 0.000 0.255 55 E C -0.707 175.924 176.600 0.052 0.000 0.968 55 E CA 0.665 57.100 56.400 0.059 0.000 0.939 55 E CB -0.064 29.668 29.700 0.053 0.000 0.921 55 E HN 0.451 nan 8.360 nan 0.000 0.477 56 D N 1.666 122.101 120.400 0.059 0.000 3.028 56 D HA -0.219 4.423 4.640 0.003 0.000 0.207 56 D C -0.519 175.804 176.300 0.038 0.000 1.100 56 D CA 1.159 55.186 54.000 0.045 0.000 0.995 56 D CB -0.974 39.844 40.800 0.030 0.000 1.108 56 D HN 0.689 nan 8.370 nan 0.000 0.421 57 Q N 0.214 120.041 119.800 0.046 0.000 2.259 57 Q HA 0.480 4.821 4.340 0.003 0.000 0.246 57 Q C -0.676 175.351 176.000 0.045 0.000 0.920 57 Q CA -0.350 55.476 55.803 0.038 0.000 0.895 57 Q CB 1.414 30.177 28.738 0.042 0.000 1.220 57 Q HN 0.017 nan 8.270 nan 0.000 0.439 58 V N 3.095 123.028 119.914 0.032 0.000 2.604 58 V HA 0.425 4.547 4.120 0.003 0.000 0.305 58 V C -0.968 175.139 176.094 0.021 0.000 1.043 58 V CA -0.653 61.670 62.300 0.038 0.000 0.888 58 V CB 1.852 33.697 31.823 0.037 0.000 0.995 58 V HN 0.810 nan 8.190 nan 0.000 0.429 59 Q N 2.148 121.960 119.800 0.019 0.000 2.284 59 Q HA 0.679 5.021 4.340 0.003 0.000 0.269 59 Q C -0.570 175.411 176.000 -0.033 0.000 1.026 59 Q CA -0.107 55.690 55.803 -0.010 0.000 0.831 59 Q CB 2.217 30.950 28.738 -0.010 0.000 1.322 59 Q HN 0.950 nan 8.270 nan 0.000 0.419 60 G N 3.554 112.318 108.800 -0.061 0.000 2.371 60 G HA2 0.719 4.681 3.960 0.003 0.000 0.326 60 G HA3 0.719 4.681 3.960 0.003 0.000 0.326 60 G C -0.540 174.236 174.900 -0.206 0.000 1.127 60 G CA -0.484 44.562 45.100 -0.090 0.000 0.885 60 G HN 0.783 nan 8.290 nan 0.000 0.477 61 I N -1.861 118.552 120.570 -0.262 0.000 3.466 61 I HA 0.790 4.961 4.170 0.003 0.000 0.311 61 I C -1.275 174.663 176.117 -0.297 0.000 1.155 61 I CA -1.356 59.645 61.300 -0.497 0.000 0.959 61 I CB 2.503 40.113 38.000 -0.650 0.000 1.332 61 I HN 0.459 nan 8.210 nan 0.000 0.483 62 Q N 1.527 121.177 119.800 -0.250 0.000 2.268 62 Q HA 0.666 5.008 4.340 0.003 0.000 0.266 62 Q C -2.142 173.873 176.000 0.024 0.000 1.006 62 Q CA -0.513 55.245 55.803 -0.074 0.000 0.824 62 Q CB 2.788 31.516 28.738 -0.015 0.000 1.306 62 Q HN 0.708 nan 8.270 nan 0.000 0.424 63 I N 2.329 122.847 120.570 -0.086 0.000 2.569 63 I HA 0.298 4.469 4.170 0.003 0.000 0.290 63 I C -0.071 175.916 176.117 -0.217 0.000 1.088 63 I CA -0.875 60.313 61.300 -0.186 0.000 1.047 63 I CB 2.110 39.927 38.000 -0.305 0.000 1.237 63 I HN 0.887 nan 8.210 nan 0.000 0.421 64 C N 4.991 124.156 119.300 -0.226 0.000 4.274 64 C HA -0.162 4.300 4.460 0.003 0.000 0.297 64 C C 1.623 176.664 174.990 0.086 0.000 1.446 64 C CA 0.776 59.731 59.018 -0.106 0.000 2.016 64 C CB -2.495 25.136 27.740 -0.181 0.000 1.273 64 C HN 1.358 nan 8.230 nan 0.000 0.782 65 G N -1.952 106.957 108.800 0.182 0.000 2.212 65 G HA2 -0.229 3.732 3.960 0.003 0.000 0.266 65 G HA3 -0.229 3.732 3.960 0.003 0.000 0.266 65 G C 0.005 174.932 174.900 0.044 0.000 0.978 65 G CA 0.325 45.579 45.100 0.257 0.000 0.632 65 G HN 1.359 nan 8.290 nan 0.000 0.537 66 V N 3.491 123.380 119.914 -0.041 0.000 2.385 66 V HA 0.439 4.560 4.120 0.003 0.000 0.269 66 V C -1.425 174.596 176.094 -0.123 0.000 1.043 66 V CA -1.412 60.830 62.300 -0.096 0.000 0.906 66 V CB 1.433 33.152 31.823 -0.173 0.000 0.995 66 V HN 0.239 nan 8.190 nan 0.000 0.467 67 P HA 0.389 nan 4.420 nan 0.000 0.276 67 P C -0.794 176.445 177.300 -0.101 0.000 1.243 67 P CA 0.069 63.125 63.100 -0.073 0.000 0.768 67 P CB 1.050 32.734 31.700 -0.026 0.000 0.856 68 I N 3.116 123.605 120.570 -0.135 0.000 2.545 68 I HA 0.398 4.569 4.170 0.003 0.000 0.292 68 I C -0.180 175.903 176.117 -0.056 0.000 1.040 68 I CA -1.208 60.016 61.300 -0.127 0.000 1.068 68 I CB 2.756 40.597 38.000 -0.265 0.000 1.251 68 I HN 0.076 nan 8.210 nan 0.000 0.424 69 V N 7.298 127.223 119.914 0.018 0.000 2.555 69 V HA 0.626 4.747 4.120 0.003 0.000 0.302 69 V C -1.146 174.993 176.094 0.076 0.000 1.038 69 V CA -0.360 61.962 62.300 0.037 0.000 0.887 69 V CB 1.896 33.758 31.823 0.064 0.000 0.991 69 V HN 0.511 nan 8.190 nan 0.000 0.434 70 L N 6.573 127.834 121.223 0.064 0.000 2.354 70 L HA 0.766 5.108 4.340 0.003 0.000 0.269 70 L C -0.159 176.775 176.870 0.108 0.000 1.005 70 L CA -0.377 54.522 54.840 0.098 0.000 0.819 70 L CB 1.848 43.947 42.059 0.068 0.000 1.311 70 L HN 0.705 nan 8.230 nan 0.000 0.423 71 R N 1.482 122.077 120.500 0.157 0.000 2.584 71 R HA 0.528 4.869 4.340 0.003 0.000 0.276 71 R C -1.343 175.081 176.300 0.207 0.000 1.046 71 R CA -0.801 55.392 56.100 0.154 0.000 0.906 71 R CB 1.873 32.260 30.300 0.144 0.000 1.215 71 R HN 0.708 nan 8.270 nan 0.000 0.449 72 R N 3.720 124.313 120.500 0.155 0.000 2.255 72 R HA 0.464 4.805 4.340 0.003 0.000 0.326 72 R C -1.505 174.897 176.300 0.170 0.000 0.986 72 R CA -0.429 55.769 56.100 0.162 0.000 0.847 72 R CB 1.419 31.781 30.300 0.103 0.000 1.111 72 R HN 0.319 nan 8.270 nan 0.000 0.452 73 V N 5.509 125.567 119.914 0.240 0.000 2.525 73 V HA 0.227 4.348 4.120 0.003 0.000 0.299 73 V C -0.358 175.848 176.094 0.186 0.000 1.034 73 V CA -1.018 61.395 62.300 0.189 0.000 0.863 73 V CB 1.701 33.624 31.823 0.166 0.000 0.999 73 V HN 1.000 nan 8.190 nan 0.000 0.423 74 N N 3.863 122.635 118.700 0.120 0.000 2.740 74 N HA -0.220 4.521 4.740 0.003 0.000 0.248 74 N C 1.212 176.779 175.510 0.094 0.000 1.062 74 N CA 1.560 54.670 53.050 0.099 0.000 0.704 74 N CB -1.079 37.471 38.487 0.105 0.000 0.968 74 N HN 1.597 nan 8.380 nan 0.000 0.547 75 G N -0.891 107.961 108.800 0.086 0.000 2.267 75 G HA2 -0.386 3.576 3.960 0.003 0.000 0.257 75 G HA3 -0.386 3.576 3.960 0.003 0.000 0.257 75 G C 0.064 174.996 174.900 0.053 0.000 0.998 75 G CA 0.989 46.128 45.100 0.065 0.000 0.620 75 G HN 0.650 nan 8.290 nan 0.000 0.529 76 K N 0.660 121.103 120.400 0.071 0.000 2.156 76 K HA 0.610 4.932 4.320 0.003 0.000 0.271 76 K C -0.020 176.550 176.600 -0.051 0.000 0.995 76 K CA -0.635 55.634 56.287 -0.031 0.000 0.890 76 K CB 1.457 33.910 32.500 -0.077 0.000 1.073 76 K HN 0.025 nan 8.250 nan 0.000 0.454 77 V N 5.295 125.108 119.914 -0.169 0.000 2.481 77 V HA 0.404 4.526 4.120 0.003 0.000 0.286 77 V C -0.625 175.291 176.094 -0.298 0.000 1.042 77 V CA -0.503 61.748 62.300 -0.082 0.000 0.928 77 V CB 0.622 32.440 31.823 -0.009 0.000 0.986 77 V HN 0.586 nan 8.190 nan 0.000 0.462 78 F N 2.146 122.146 119.950 0.084 0.000 2.561 78 F HA 0.831 5.360 4.527 0.003 0.000 0.321 78 F C 0.324 176.187 175.800 0.104 0.000 1.065 78 F CA -0.664 57.392 58.000 0.094 0.000 0.934 78 F CB 2.042 41.092 39.000 0.084 0.000 1.215 78 F HN 0.544 nan 8.300 nan 0.000 0.471 79 A N 2.920 125.918 122.820 0.296 0.000 2.374 79 A HA 0.906 5.227 4.320 0.003 0.000 0.305 79 A C -1.673 176.096 177.584 0.308 0.000 1.053 79 A CA -0.474 51.721 52.037 0.263 0.000 0.726 79 A CB 1.075 20.219 19.000 0.241 0.000 1.229 79 A HN 0.618 nan 8.150 nan 0.000 0.431 80 L N 0.461 121.854 121.223 0.284 0.000 2.322 80 L HA 0.564 4.905 4.340 0.003 0.000 0.252 80 L C 0.194 177.252 176.870 0.314 0.000 1.055 80 L CA -0.606 54.373 54.840 0.231 0.000 0.849 80 L CB 1.577 43.690 42.059 0.091 0.000 1.446 80 L HN 0.746 nan 8.230 nan 0.000 0.416 81 K N 0.698 121.259 120.400 0.269 0.000 2.339 81 K HA 0.067 4.389 4.320 0.003 0.000 0.286 81 K C -0.520 176.110 176.600 0.050 0.000 1.050 81 K CA -0.251 56.180 56.287 0.240 0.000 0.956 81 K CB 0.483 33.086 32.500 0.173 0.000 0.990 81 K HN 0.512 nan 8.250 nan 0.000 0.475 82 D N 4.482 124.902 120.400 0.034 0.000 2.767 82 D HA -0.013 4.628 4.640 0.003 0.000 0.231 82 D C -1.019 175.287 176.300 0.011 0.000 1.105 82 D CA 0.537 54.550 54.000 0.021 0.000 1.024 82 D CB -0.127 40.681 40.800 0.013 0.000 1.123 82 D HN 0.474 nan 8.370 nan 0.000 0.470 83 Q N 2.050 121.835 119.800 -0.024 0.000 2.371 83 Q HA 0.159 4.501 4.340 0.003 0.000 0.244 83 Q C -1.456 174.500 176.000 -0.075 0.000 0.882 83 Q CA -0.701 55.083 55.803 -0.031 0.000 0.866 83 Q CB 0.861 29.584 28.738 -0.026 0.000 1.399 83 Q HN 0.307 nan 8.270 nan 0.000 0.432 84 C N 5.066 124.351 119.300 -0.025 0.000 2.653 84 C HA 0.231 4.693 4.460 0.003 0.000 0.421 84 C C 1.884 176.884 174.990 0.017 0.000 1.334 84 C CA -0.315 58.727 59.018 0.039 0.000 1.885 84 C CB -0.588 27.196 27.740 0.074 0.000 2.645 84 C HN 1.019 nan 8.230 nan 0.000 0.601 85 L N 4.344 125.642 121.223 0.125 0.000 2.201 85 L HA -0.077 4.264 4.340 0.003 0.000 0.212 85 L C 2.459 179.337 176.870 0.012 0.000 1.105 85 L CA 1.305 56.217 54.840 0.120 0.000 0.775 85 L CB -1.023 41.229 42.059 0.320 0.000 0.913 85 L HN 0.865 nan 8.230 nan 0.000 0.440 86 H N 1.591 120.403 119.070 -0.429 0.000 2.312 86 H HA -0.039 4.518 4.556 0.003 0.000 0.299 86 H C 1.179 176.314 175.328 -0.322 0.000 1.051 86 H CA 1.354 56.982 56.048 -0.699 0.000 1.227 86 H CB 0.361 29.251 29.762 -1.454 0.000 1.389 86 H HN 0.166 nan 8.280 nan 0.000 0.524 87 R N -0.601 119.672 120.500 -0.379 0.000 2.690 87 R HA 0.159 4.500 4.340 0.003 0.000 0.419 87 R C 0.497 176.715 176.300 -0.136 0.000 1.090 87 R CA 0.411 56.329 56.100 -0.304 0.000 1.064 87 R CB 1.361 31.427 30.300 -0.390 0.000 1.391 87 R HN 0.671 nan 8.270 nan 0.000 0.586 88 G N 1.112 109.853 108.800 -0.098 0.000 2.168 88 G HA2 -0.284 3.677 3.960 0.003 0.000 0.257 88 G HA3 -0.284 3.677 3.960 0.003 0.000 0.257 88 G C 0.374 175.251 174.900 -0.038 0.000 0.997 88 G CA 0.320 45.387 45.100 -0.054 0.000 0.708 88 G HN 0.193 nan 8.290 nan 0.000 0.520 89 V N 0.105 119.980 119.914 -0.064 0.000 2.811 89 V HA 0.251 4.372 4.120 0.003 0.000 0.302 89 V C 1.408 177.508 176.094 0.009 0.000 1.063 89 V CA -0.104 62.151 62.300 -0.076 0.000 1.088 89 V CB 1.242 32.886 31.823 -0.298 0.000 0.982 89 V HN 0.434 nan 8.190 nan 0.000 0.485 90 R N 3.017 123.585 120.500 0.113 0.000 2.296 90 R HA 0.262 4.604 4.340 0.003 0.000 0.323 90 R C 1.054 177.541 176.300 0.311 0.000 1.067 90 R CA -0.225 55.973 56.100 0.163 0.000 0.946 90 R CB 0.294 30.686 30.300 0.155 0.000 0.991 90 R HN 0.667 nan 8.270 nan 0.000 0.448 91 L N 2.074 123.437 121.223 0.233 0.000 2.079 91 L HA -0.221 4.121 4.340 0.003 0.000 0.210 91 L C 2.230 179.303 176.870 0.340 0.000 1.081 91 L CA 1.569 56.603 54.840 0.324 0.000 0.752 91 L CB -0.482 41.713 42.059 0.227 0.000 0.896 91 L HN 0.680 nan 8.230 nan 0.000 0.433 92 S N -0.958 114.862 115.700 0.199 0.000 2.507 92 S HA -0.137 4.335 4.470 0.003 0.000 0.235 92 S C 1.603 176.228 174.600 0.042 0.000 0.988 92 S CA 0.660 58.921 58.200 0.102 0.000 0.944 92 S CB -0.283 62.944 63.200 0.045 0.000 0.762 92 S HN 0.477 nan 8.310 nan 0.000 0.526 93 E N 1.132 121.386 120.200 0.090 0.000 2.204 93 E HA 0.005 4.356 4.350 0.003 0.000 0.194 93 E C 0.786 177.135 176.600 -0.417 0.000 0.989 93 E CA 0.756 57.091 56.400 -0.109 0.000 0.824 93 E CB 0.051 29.754 29.700 0.005 0.000 0.756 93 E HN 0.506 nan 8.360 nan 0.000 0.477 94 K N 0.796 120.848 120.400 -0.581 0.000 2.865 94 K HA 0.211 4.533 4.320 0.003 0.000 0.215 94 K C -2.894 173.572 176.600 -0.222 0.000 1.120 94 K CA -1.974 53.949 56.287 -0.607 0.000 1.037 94 K CB 1.380 33.182 32.500 -1.162 0.000 1.233 94 K HN -0.238 nan 8.250 nan 0.000 0.577 95 P HA -0.067 nan 4.420 nan 0.000 0.253 95 P C -1.211 176.072 177.300 -0.028 0.000 1.159 95 P CA 0.592 63.682 63.100 -0.015 0.000 0.779 95 P CB 0.522 32.205 31.700 -0.029 0.000 0.745 96 T N 4.015 118.576 114.554 0.013 0.000 2.930 96 T HA 0.374 4.725 4.350 0.003 0.000 0.313 96 T C -0.778 173.817 174.700 -0.175 0.000 1.019 96 T CA -0.222 61.817 62.100 -0.101 0.000 1.004 96 T CB 0.261 69.143 68.868 0.023 0.000 0.987 96 T HN 0.268 nan 8.240 nan 0.000 0.456 97 C N 2.704 121.821 119.300 -0.306 0.000 2.431 97 C HA 0.516 4.977 4.460 0.003 0.000 0.321 97 C C 0.855 175.629 174.990 -0.359 0.000 1.202 97 C CA -0.807 58.081 59.018 -0.218 0.000 1.398 97 C CB -0.040 27.660 27.740 -0.066 0.000 2.047 97 C HN 0.986 nan 8.230 nan 0.000 0.465 98 F N 1.215 121.187 119.950 0.036 0.000 2.714 98 F HA 0.147 4.676 4.527 0.003 0.000 0.294 98 F C 1.685 177.492 175.800 0.012 0.000 1.120 98 F CA 0.361 58.375 58.000 0.023 0.000 1.398 98 F CB 0.223 39.233 39.000 0.016 0.000 1.120 98 F HN 0.682 nan 8.300 nan 0.000 0.589 99 T N -4.038 110.603 114.554 0.147 0.000 2.838 99 T HA 0.318 4.670 4.350 0.003 0.000 0.292 99 T C 0.611 175.332 174.700 0.035 0.000 1.113 99 T CA -0.899 61.250 62.100 0.081 0.000 1.008 99 T CB 2.054 70.962 68.868 0.067 0.000 1.259 99 T HN -0.315 nan 8.240 nan 0.000 0.520 100 K N 0.728 121.139 120.400 0.019 0.000 2.365 100 K HA 0.041 4.363 4.320 0.003 0.000 0.199 100 K C 1.878 178.447 176.600 -0.051 0.000 1.045 100 K CA 1.222 57.510 56.287 0.001 0.000 0.962 100 K CB -0.193 32.316 32.500 0.015 0.000 0.759 100 K HN 0.774 nan 8.250 nan 0.000 0.469 101 S N -0.646 115.018 115.700 -0.060 0.000 2.578 101 S HA 0.059 4.531 4.470 0.003 0.000 0.231 101 S C 0.660 175.191 174.600 -0.114 0.000 0.994 101 S CA -0.395 57.726 58.200 -0.132 0.000 0.956 101 S CB 0.028 63.174 63.200 -0.090 0.000 0.870 101 S HN 0.222 nan 8.310 nan 0.000 0.494 102 T N -0.971 113.557 114.554 -0.043 0.000 2.804 102 T HA 0.769 5.121 4.350 0.003 0.000 0.290 102 T C -1.002 173.734 174.700 0.059 0.000 1.099 102 T CA -0.907 61.203 62.100 0.017 0.000 1.011 102 T CB 1.645 70.544 68.868 0.051 0.000 1.291 102 T HN 0.337 nan 8.240 nan 0.000 0.523 103 I N 0.587 121.236 120.570 0.131 0.000 2.644 103 I HA 0.582 4.753 4.170 0.003 0.000 0.291 103 I C -1.219 175.049 176.117 0.251 0.000 1.180 103 I CA -0.430 60.970 61.300 0.168 0.000 1.040 103 I CB 2.118 40.225 38.000 0.179 0.000 1.255 103 I HN 0.847 nan 8.210 nan 0.000 0.422 104 S N 5.398 121.242 115.700 0.240 0.000 2.621 104 S HA 0.407 4.879 4.470 0.003 0.000 0.302 104 S C -0.848 173.949 174.600 0.328 0.000 1.093 104 S CA -0.523 57.849 58.200 0.288 0.000 1.017 104 S CB 1.782 65.207 63.200 0.375 0.000 1.077 104 S HN 0.732 nan 8.310 nan 0.000 0.517 105 C N 4.383 123.882 119.300 0.331 0.000 2.514 105 C HA 0.362 4.824 4.460 0.003 0.000 0.392 105 C C 1.672 176.803 174.990 0.234 0.000 1.294 105 C CA -0.777 58.394 59.018 0.255 0.000 1.957 105 C CB -0.847 27.021 27.740 0.215 0.000 2.541 105 C HN 1.029 nan 8.230 nan 0.000 0.569 106 W N 4.573 125.986 121.300 0.188 0.000 2.961 106 W HA 0.013 4.675 4.660 0.002 0.000 0.240 106 W C 1.209 177.838 176.519 0.184 0.000 1.305 106 W CA -0.021 57.415 57.345 0.152 0.000 1.465 106 W CB -1.313 28.193 29.460 0.077 0.000 1.135 106 W HN 0.928 nan 8.180 nan 0.000 0.688 107 Y N 1.235 121.339 120.300 -0.327 0.000 2.226 107 Y HA -0.092 4.460 4.550 0.003 0.000 0.281 107 Y C 1.686 177.386 175.900 -0.334 0.000 1.107 107 Y CA 1.553 59.396 58.100 -0.428 0.000 1.109 107 Y CB -0.329 37.746 38.460 -0.641 0.000 1.047 107 Y HN -0.114 nan 8.280 nan 0.000 0.494 108 H N -0.989 118.111 119.070 0.049 0.000 2.652 108 H HA 0.275 4.833 4.556 0.003 0.000 0.274 108 H C 0.982 176.378 175.328 0.113 0.000 1.021 108 H CA 0.545 56.597 56.048 0.007 0.000 1.187 108 H CB 1.031 30.738 29.762 -0.090 0.000 1.505 108 H HN 0.619 nan 8.280 nan 0.000 0.530 109 G N 0.400 109.353 108.800 0.255 0.000 2.132 109 G HA2 -0.288 3.674 3.960 0.003 0.000 0.234 109 G HA3 -0.288 3.674 3.960 0.003 0.000 0.234 109 G C -0.223 174.783 174.900 0.176 0.000 0.989 109 G CA -0.523 44.709 45.100 0.220 0.000 0.676 109 G HN 0.179 nan 8.290 nan 0.000 0.522 110 F N 2.075 121.991 119.950 -0.057 0.000 2.602 110 F HA 0.411 4.940 4.527 0.003 0.000 0.385 110 F C 1.260 176.797 175.800 -0.439 0.000 1.063 110 F CA 0.856 58.701 58.000 -0.259 0.000 1.233 110 F CB 0.798 39.716 39.000 -0.136 0.000 1.067 110 F HN 0.007 nan 8.300 nan 0.000 0.564 111 T N 5.608 119.829 114.554 -0.555 0.000 2.829 111 T HA 0.620 4.972 4.350 0.003 0.000 0.280 111 T C -0.863 173.407 174.700 -0.717 0.000 0.999 111 T CA -0.435 61.397 62.100 -0.445 0.000 0.983 111 T CB 0.699 69.473 68.868 -0.157 0.000 0.968 111 T HN 0.138 nan 8.240 nan 0.000 0.446 112 F N 0.921 120.917 119.950 0.078 0.000 2.546 112 F HA 0.454 4.983 4.527 0.003 0.000 0.320 112 F C 0.402 176.211 175.800 0.016 0.000 1.076 112 F CA -1.373 56.656 58.000 0.048 0.000 0.928 112 F CB 1.160 40.203 39.000 0.072 0.000 1.189 112 F HN 0.401 nan 8.300 nan 0.000 0.465 113 D N 1.872 122.370 120.400 0.164 0.000 2.348 113 D HA 0.200 4.841 4.640 0.003 0.000 0.253 113 D C 0.994 177.313 176.300 0.032 0.000 1.161 113 D CA 0.170 54.201 54.000 0.053 0.000 0.876 113 D CB 0.941 41.758 40.800 0.028 0.000 1.160 113 D HN 0.533 nan 8.370 nan 0.000 0.459 114 L N 2.805 123.974 121.223 -0.091 0.000 2.127 114 L HA -0.143 4.198 4.340 0.003 0.000 0.211 114 L C 2.055 178.866 176.870 -0.098 0.000 1.089 114 L CA 1.204 55.929 54.840 -0.192 0.000 0.757 114 L CB -0.269 41.410 42.059 -0.633 0.000 0.899 114 L HN 0.569 nan 8.230 nan 0.000 0.434 115 E N -0.063 120.078 120.200 -0.097 0.000 2.033 115 E HA -0.164 4.188 4.350 0.003 0.000 0.189 115 E C 2.024 178.688 176.600 0.107 0.000 0.979 115 E CA 1.796 58.259 56.400 0.106 0.000 0.802 115 E CB 0.125 29.876 29.700 0.084 0.000 0.763 115 E HN 0.421 nan 8.360 nan 0.000 0.449 116 T N -4.132 110.458 114.554 0.060 0.000 3.014 116 T HA 0.312 4.664 4.350 0.003 0.000 0.250 116 T C 1.587 176.317 174.700 0.050 0.000 1.060 116 T CA 0.519 62.650 62.100 0.051 0.000 1.040 116 T CB 0.533 69.424 68.868 0.040 0.000 0.971 116 T HN 0.377 nan 8.240 nan 0.000 0.497 117 G N 1.746 110.590 108.800 0.074 0.000 2.179 117 G HA2 -0.304 3.657 3.960 0.003 0.000 0.260 117 G HA3 -0.304 3.657 3.960 0.003 0.000 0.260 117 G C 0.046 175.056 174.900 0.184 0.000 0.977 117 G CA 0.382 45.540 45.100 0.097 0.000 0.641 117 G HN 0.866 nan 8.290 nan 0.000 0.533 118 K N 0.280 120.764 120.400 0.140 0.000 2.414 118 K HA 0.338 4.660 4.320 0.003 0.000 0.272 118 K C 0.483 177.192 176.600 0.181 0.000 0.993 118 K CA -0.685 55.686 56.287 0.140 0.000 0.964 118 K CB 0.230 32.767 32.500 0.061 0.000 0.925 118 K HN 0.277 nan 8.250 nan 0.000 0.487 119 L N 6.919 128.230 121.223 0.146 0.000 2.433 119 L HA 0.026 4.368 4.340 0.003 0.000 0.284 119 L C 0.671 177.459 176.870 -0.138 0.000 1.120 119 L CA 0.283 55.088 54.840 -0.058 0.000 0.879 119 L CB 0.713 42.734 42.059 -0.063 0.000 1.232 119 L HN 0.592 nan 8.230 nan 0.000 0.454 120 V N 1.650 121.463 119.914 -0.169 0.000 3.235 120 V HA 0.314 4.435 4.120 0.003 0.000 0.259 120 V C 0.836 176.821 176.094 -0.181 0.000 1.133 120 V CA 1.079 63.298 62.300 -0.135 0.000 1.128 120 V CB -0.444 31.327 31.823 -0.088 0.000 0.757 120 V HN 0.893 nan 8.190 nan 0.000 0.469 121 T N -0.841 113.551 114.554 -0.271 0.000 2.669 121 T HA 0.526 4.877 4.350 0.003 0.000 0.305 121 T C -2.154 172.310 174.700 -0.392 0.000 1.838 121 T CA -0.386 61.545 62.100 -0.282 0.000 0.978 121 T CB 1.278 70.026 68.868 -0.200 0.000 1.851 121 T HN 0.216 nan 8.240 nan 0.000 0.503 122 I N 2.906 123.258 120.570 -0.363 0.000 2.468 122 I HA 0.315 4.487 4.170 0.003 0.000 0.284 122 I C 1.485 177.476 176.117 -0.211 0.000 1.038 122 I CA -0.822 60.254 61.300 -0.372 0.000 1.083 122 I CB 2.024 39.706 38.000 -0.529 0.000 1.223 122 I HN 0.507 nan 8.210 nan 0.000 0.443 123 V N 4.646 124.471 119.914 -0.148 0.000 2.313 123 V HA -0.354 3.767 4.120 0.003 0.000 0.253 123 V C 2.283 178.313 176.094 -0.107 0.000 1.070 123 V CA 2.731 64.942 62.300 -0.149 0.000 1.057 123 V CB -0.564 31.179 31.823 -0.134 0.000 0.653 123 V HN 0.939 nan 8.190 nan 0.000 0.450 124 A N -1.068 121.718 122.820 -0.057 0.000 2.238 124 A HA 0.097 4.418 4.320 0.003 0.000 0.208 124 A C 1.080 178.622 177.584 -0.070 0.000 1.177 124 A CA 0.736 52.750 52.037 -0.037 0.000 0.804 124 A CB -0.243 18.772 19.000 0.025 0.000 0.823 124 A HN 0.527 nan 8.150 nan 0.000 0.482 125 N N -0.818 117.813 118.700 -0.116 0.000 2.884 125 N HA 0.128 4.870 4.740 0.003 0.000 0.211 125 N C -2.637 172.775 175.510 -0.163 0.000 1.442 125 N CA -0.915 52.057 53.050 -0.130 0.000 0.757 125 N CB 1.029 39.431 38.487 -0.142 0.000 1.461 125 N HN -0.043 nan 8.380 nan 0.000 0.557 126 P HA -0.040 nan 4.420 nan 0.000 0.228 126 P C 0.029 177.250 177.300 -0.131 0.000 1.151 126 P CA 1.112 64.125 63.100 -0.146 0.000 0.770 126 P CB 0.526 32.153 31.700 -0.122 0.000 0.786 127 E N -0.453 119.678 120.200 -0.116 0.000 2.624 127 E HA 0.086 4.438 4.350 0.003 0.000 0.210 127 E C -0.220 176.319 176.600 -0.102 0.000 0.997 127 E CA -0.350 55.991 56.400 -0.099 0.000 0.999 127 E CB 0.081 29.736 29.700 -0.075 0.000 1.040 127 E HN 0.228 nan 8.360 nan 0.000 0.469 128 D N 1.665 121.986 120.400 -0.131 0.000 2.414 128 D HA -0.047 4.595 4.640 0.003 0.000 0.242 128 D C 1.351 177.582 176.300 -0.115 0.000 1.129 128 D CA 0.221 54.145 54.000 -0.126 0.000 0.885 128 D CB 0.917 41.615 40.800 -0.170 0.000 1.198 128 D HN 0.016 nan 8.370 nan 0.000 0.437 129 K N 2.729 123.079 120.400 -0.083 0.000 2.280 129 K HA -0.157 4.165 4.320 0.003 0.000 0.202 129 K C 1.660 178.218 176.600 -0.069 0.000 1.047 129 K CA 0.753 57.000 56.287 -0.066 0.000 0.942 129 K CB -0.113 32.361 32.500 -0.044 0.000 0.739 129 K HN 0.365 nan 8.250 nan 0.000 0.457 130 L N 1.766 122.938 121.223 -0.085 0.000 2.141 130 L HA 0.123 4.465 4.340 0.003 0.000 0.209 130 L C 0.612 177.417 176.870 -0.108 0.000 1.094 130 L CA 0.946 55.742 54.840 -0.074 0.000 0.763 130 L CB -0.138 41.883 42.059 -0.062 0.000 0.908 130 L HN 0.183 nan 8.230 nan 0.000 0.437 131 I N 0.690 121.157 120.570 -0.171 0.000 2.826 131 I HA 0.031 4.202 4.170 0.003 0.000 0.295 131 I C 1.653 177.704 176.117 -0.108 0.000 1.213 131 I CA 0.995 62.184 61.300 -0.185 0.000 1.436 131 I CB -0.408 37.468 38.000 -0.206 0.000 1.348 131 I HN 0.507 nan 8.210 nan 0.000 0.570 132 G N 3.963 112.711 108.800 -0.087 0.000 2.234 132 G HA2 -0.360 3.602 3.960 0.003 0.000 0.260 132 G HA3 -0.360 3.602 3.960 0.003 0.000 0.260 132 G C 0.920 175.809 174.900 -0.019 0.000 0.987 132 G CA 0.709 45.782 45.100 -0.046 0.000 0.625 132 G HN 0.758 nan 8.290 nan 0.000 0.532 133 T N -2.841 111.703 114.554 -0.017 0.000 3.129 133 T HA 0.481 4.832 4.350 0.003 0.000 0.251 133 T C 0.790 175.506 174.700 0.025 0.000 1.117 133 T CA 1.812 63.913 62.100 0.001 0.000 1.034 133 T CB 0.647 69.514 68.868 -0.002 0.000 0.968 133 T HN 1.313 nan 8.240 nan 0.000 0.526 134 T N -1.550 113.031 114.554 0.045 0.000 2.658 134 T HA 0.616 4.967 4.350 0.003 0.000 0.306 134 T C -1.251 173.524 174.700 0.126 0.000 1.544 134 T CA 0.095 62.242 62.100 0.078 0.000 0.991 134 T CB 1.182 70.109 68.868 0.097 0.000 1.774 134 T HN 0.723 nan 8.240 nan 0.000 0.479 135 G N -0.181 108.710 108.800 0.152 0.000 2.430 135 G HA2 0.558 4.520 3.960 0.003 0.000 0.300 135 G HA3 0.558 4.520 3.960 0.003 0.000 0.300 135 G C -0.995 173.955 174.900 0.083 0.000 1.330 135 G CA 0.137 45.368 45.100 0.220 0.000 0.813 135 G HN 1.510 nan 8.290 nan 0.000 0.487 136 V N -2.000 117.887 119.914 -0.046 0.000 2.834 136 V HA 0.829 4.951 4.120 0.003 0.000 0.313 136 V C 0.565 176.585 176.094 -0.125 0.000 1.060 136 V CA -0.581 61.614 62.300 -0.175 0.000 0.989 136 V CB 1.165 32.731 31.823 -0.429 0.000 1.041 136 V HN 0.884 nan 8.190 nan 0.000 0.459 137 T N 3.041 117.508 114.554 -0.145 0.000 2.940 137 T HA 0.385 4.736 4.350 0.003 0.000 0.309 137 T C 0.465 174.918 174.700 -0.412 0.000 1.056 137 T CA 0.541 62.482 62.100 -0.264 0.000 1.137 137 T CB 0.333 69.014 68.868 -0.312 0.000 0.976 137 T HN 1.222 nan 8.240 nan 0.000 0.547 138 T N 0.356 114.644 114.554 -0.443 0.000 2.895 138 T HA 0.622 4.974 4.350 0.003 0.000 0.283 138 T C -1.177 173.164 174.700 -0.597 0.000 1.014 138 T CA -0.848 61.048 62.100 -0.340 0.000 1.037 138 T CB 0.675 69.493 68.868 -0.084 0.000 1.006 138 T HN 0.485 nan 8.240 nan 0.000 0.468 139 Y N 1.247 121.587 120.300 0.067 0.000 2.331 139 Y HA 0.453 5.005 4.550 0.003 0.000 0.334 139 Y C -2.492 173.447 175.900 0.064 0.000 0.960 139 Y CA -2.673 55.457 58.100 0.049 0.000 1.130 139 Y CB 1.768 40.234 38.460 0.010 0.000 1.164 139 Y HN 0.508 nan 8.280 nan 0.000 0.458 140 P HA 0.016 nan 4.420 nan 0.000 0.265 140 P C -0.815 176.619 177.300 0.223 0.000 1.193 140 P CA 0.158 63.333 63.100 0.126 0.000 0.765 140 P CB 0.696 32.398 31.700 0.005 0.000 0.823 141 V N 3.712 123.790 119.914 0.274 0.000 2.628 141 V HA 0.357 4.478 4.120 0.003 0.000 0.306 141 V C -0.350 175.980 176.094 0.393 0.000 1.045 141 V CA -0.358 62.148 62.300 0.343 0.000 0.905 141 V CB 1.633 33.536 31.823 0.133 0.000 0.997 141 V HN 0.600 nan 8.190 nan 0.000 0.436 142 H N 2.819 122.090 119.070 0.336 0.000 3.092 142 H HA 0.430 4.988 4.556 0.003 0.000 0.308 142 H C -0.589 174.811 175.328 0.120 0.000 1.047 142 H CA -0.380 55.722 56.048 0.092 0.000 1.466 142 H CB 1.033 30.640 29.762 -0.259 0.000 1.597 142 H HN 0.749 nan 8.280 nan 0.000 0.512 143 E N 4.609 124.999 120.200 0.317 0.000 2.197 143 E HA 0.465 4.817 4.350 0.003 0.000 0.281 143 E C -1.516 175.231 176.600 0.245 0.000 0.995 143 E CA -0.843 55.688 56.400 0.218 0.000 0.808 143 E CB 1.770 31.528 29.700 0.098 0.000 1.093 143 E HN 0.312 nan 8.360 nan 0.000 0.394 144 V N 5.394 125.424 119.914 0.194 0.000 2.852 144 V HA 0.191 4.312 4.120 0.003 0.000 0.300 144 V C -1.259 174.909 176.094 0.123 0.000 1.205 144 V CA -0.716 61.673 62.300 0.149 0.000 0.940 144 V CB 1.820 33.711 31.823 0.113 0.000 1.047 144 V HN 0.962 nan 8.190 nan 0.000 0.429 145 N N 4.646 123.405 118.700 0.097 0.000 2.699 145 N HA -0.206 4.536 4.740 0.003 0.000 0.256 145 N C 1.074 176.646 175.510 0.104 0.000 0.993 145 N CA 1.967 55.072 53.050 0.092 0.000 0.759 145 N CB -0.972 37.569 38.487 0.091 0.000 0.906 145 N HN 1.923 nan 8.380 nan 0.000 0.541 146 G N -1.918 106.943 108.800 0.102 0.000 2.179 146 G HA2 -0.309 3.653 3.960 0.003 0.000 0.260 146 G HA3 -0.309 3.653 3.960 0.003 0.000 0.260 146 G C -0.002 174.992 174.900 0.156 0.000 0.977 146 G CA 0.604 45.782 45.100 0.129 0.000 0.641 146 G HN 0.353 nan 8.290 nan 0.000 0.533 147 M N 0.434 120.072 119.600 0.063 0.000 2.311 147 M HA 0.563 5.045 4.480 0.003 0.000 0.325 147 M C -0.061 176.093 176.300 -0.243 0.000 1.061 147 M CA -0.785 54.411 55.300 -0.172 0.000 0.957 147 M CB 1.637 34.046 32.600 -0.319 0.000 1.646 147 M HN 0.070 nan 8.290 nan 0.000 0.434 148 I N 3.783 124.124 120.570 -0.381 0.000 2.359 148 I HA 0.328 4.499 4.170 0.003 0.000 0.284 148 I C -0.996 174.888 176.117 -0.388 0.000 1.018 148 I CA -0.324 60.846 61.300 -0.218 0.000 1.173 148 I CB 0.534 38.475 38.000 -0.099 0.000 1.326 148 I HN 0.462 nan 8.210 nan 0.000 0.462 149 F N 5.546 125.451 119.950 -0.075 0.000 2.399 149 F HA 0.559 5.087 4.527 0.002 0.000 0.334 149 F C 0.245 176.211 175.800 0.276 0.000 1.097 149 F CA -0.692 57.303 58.000 -0.008 0.000 1.076 149 F CB 1.552 40.524 39.000 -0.047 0.000 1.162 149 F HN -0.000 nan 8.300 nan 0.000 0.495 150 V N 3.063 123.228 119.914 0.419 0.000 2.735 150 V HA 0.277 4.399 4.120 0.003 0.000 0.310 150 V C -1.056 175.114 176.094 0.128 0.000 1.061 150 V CA -0.972 61.498 62.300 0.282 0.000 0.913 150 V CB 2.103 33.981 31.823 0.091 0.000 1.005 150 V HN 0.529 nan 8.190 nan 0.000 0.428 151 F N 4.868 124.555 119.950 -0.440 0.000 2.377 151 F HA 0.494 5.022 4.527 0.003 0.000 0.360 151 F C 0.148 175.794 175.800 -0.257 0.000 1.147 151 F CA -0.510 57.009 58.000 -0.800 0.000 1.170 151 F CB 0.735 38.884 39.000 -1.418 0.000 1.339 151 F HN 0.274 nan 8.300 nan 0.000 0.552 152 V N 7.648 127.282 119.914 -0.466 0.000 2.415 152 V HA 0.289 4.410 4.120 0.003 0.000 0.267 152 V C 0.083 175.884 176.094 -0.489 0.000 1.042 152 V CA -0.165 61.927 62.300 -0.347 0.000 1.000 152 V CB -0.211 31.465 31.823 -0.245 0.000 1.015 152 V HN 0.750 nan 8.190 nan 0.000 0.478 153 R N 3.029 123.419 120.500 -0.183 0.000 2.912 153 R HA 0.722 5.063 4.340 0.003 0.000 0.262 153 R C -0.690 175.630 176.300 0.034 0.000 1.057 153 R CA -1.045 54.911 56.100 -0.239 0.000 0.981 153 R CB 1.871 32.055 30.300 -0.193 0.000 1.201 153 R HN 0.524 nan 8.270 nan 0.000 0.484 154 E N 0.535 120.751 120.200 0.026 0.000 2.392 154 E HA -0.002 4.350 4.350 0.003 0.000 0.259 154 E C -0.132 176.536 176.600 0.112 0.000 1.108 154 E CA -0.502 55.948 56.400 0.083 0.000 0.916 154 E CB 0.590 30.349 29.700 0.098 0.000 0.989 154 E HN 0.530 nan 8.360 nan 0.000 0.432 155 D N 1.505 121.950 120.400 0.074 0.000 2.190 155 D HA -0.176 4.465 4.640 0.003 0.000 0.200 155 D C 1.018 177.350 176.300 0.053 0.000 0.992 155 D CA 1.419 55.443 54.000 0.040 0.000 0.854 155 D CB -0.169 40.645 40.800 0.023 0.000 0.936 155 D HN 0.494 nan 8.370 nan 0.000 0.462 156 D N -0.972 119.477 120.400 0.081 0.000 2.340 156 D HA -0.073 4.569 4.640 0.003 0.000 0.217 156 D C 0.124 176.485 176.300 0.102 0.000 1.081 156 D CA -0.571 53.471 54.000 0.070 0.000 0.842 156 D CB -0.978 39.849 40.800 0.045 0.000 0.934 156 D HN 0.068 nan 8.370 nan 0.000 0.511 157 F N 2.391 122.356 119.950 0.025 0.000 2.502 157 F HA 0.288 4.816 4.527 0.003 0.000 0.371 157 F C -2.011 173.813 175.800 0.039 0.000 1.083 157 F CA -2.319 55.712 58.000 0.051 0.000 1.174 157 F CB 0.473 39.534 39.000 0.101 0.000 1.096 157 F HN -0.227 nan 8.300 nan 0.000 0.545 158 P HA 0.001 nan 4.420 nan 0.000 0.265 158 P C 0.077 177.322 177.300 -0.092 0.000 1.193 158 P CA 0.107 63.094 63.100 -0.188 0.000 0.765 158 P CB 0.699 32.243 31.700 -0.259 0.000 0.823 159 D N 2.000 122.390 120.400 -0.017 0.000 2.123 159 D HA -0.197 4.444 4.640 0.003 0.000 0.196 159 D C 1.632 177.917 176.300 -0.025 0.000 0.992 159 D CA 1.488 55.493 54.000 0.010 0.000 0.833 159 D CB -0.295 40.508 40.800 0.004 0.000 0.954 159 D HN 0.654 nan 8.370 nan 0.000 0.455 160 E N 0.379 120.546 120.200 -0.055 0.000 2.333 160 E HA -0.168 4.184 4.350 0.003 0.000 0.198 160 E C 0.650 177.207 176.600 -0.071 0.000 1.007 160 E CA 1.050 57.416 56.400 -0.058 0.000 0.845 160 E CB -0.053 29.612 29.700 -0.059 0.000 0.766 160 E HN 0.114 nan 8.360 nan 0.000 0.507 161 D N 0.757 121.084 120.400 -0.122 0.000 2.350 161 D HA 0.054 4.695 4.640 0.003 0.000 0.213 161 D C -0.109 176.244 176.300 0.087 0.000 1.031 161 D CA 0.072 54.001 54.000 -0.118 0.000 0.861 161 D CB 0.481 40.998 40.800 -0.472 0.000 0.926 161 D HN 0.007 nan 8.370 nan 0.000 0.520 162 V N 4.479 124.422 119.914 0.049 0.000 2.450 162 V HA 0.082 4.204 4.120 0.003 0.000 0.281 162 V C -1.539 174.456 176.094 -0.166 0.000 1.019 162 V CA -0.822 61.351 62.300 -0.212 0.000 1.062 162 V CB 0.253 31.836 31.823 -0.401 0.000 0.979 162 V HN 0.087 nan 8.190 nan 0.000 0.477 163 P HA 0.393 nan 4.420 nan 0.000 0.276 163 P C -2.807 174.493 177.300 -0.000 0.000 1.252 163 P CA -1.982 61.089 63.100 -0.049 0.000 0.802 163 P CB 0.453 32.206 31.700 0.088 0.000 1.035 164 P HA 0.039 nan 4.420 nan 0.000 0.269 164 P C 1.047 178.111 177.300 -0.393 0.000 1.215 164 P CA -0.285 62.632 63.100 -0.304 0.000 0.780 164 P CB 0.262 31.697 31.700 -0.443 0.000 0.898 165 L N 3.423 124.176 121.223 -0.784 0.000 2.079 165 L HA -0.177 4.164 4.340 0.003 0.000 0.210 165 L C 2.062 178.511 176.870 -0.702 0.000 1.081 165 L CA 2.282 56.292 54.840 -1.384 0.000 0.752 165 L CB -1.520 39.545 42.059 -1.657 0.000 0.896 165 L HN 0.419 nan 8.230 nan 0.000 0.433 166 A N -1.189 121.354 122.820 -0.463 0.000 1.986 166 A HA -0.298 4.024 4.320 0.003 0.000 0.220 166 A C 2.154 179.690 177.584 -0.080 0.000 1.171 166 A CA 2.023 53.905 52.037 -0.259 0.000 0.640 166 A CB -1.243 17.671 19.000 -0.143 0.000 0.811 166 A HN 0.773 nan 8.150 nan 0.000 0.451 167 H N -1.375 117.594 119.070 -0.168 0.000 2.489 167 H HA -0.083 4.475 4.556 0.003 0.000 0.293 167 H C 0.292 175.586 175.328 -0.057 0.000 1.066 167 H CA 0.824 56.824 56.048 -0.082 0.000 1.305 167 H CB 0.203 29.965 29.762 0.000 0.000 1.386 167 H HN 0.409 nan 8.280 nan 0.000 0.551 168 D N 0.282 120.717 120.400 0.059 0.000 2.559 168 D HA 0.155 4.797 4.640 0.003 0.000 0.234 168 D C -0.716 175.536 176.300 -0.081 0.000 1.226 168 D CA 0.014 54.053 54.000 0.066 0.000 0.830 168 D CB 0.510 41.465 40.800 0.258 0.000 1.028 168 D HN 0.049 nan 8.370 nan 0.000 0.492 169 L N 0.458 121.562 121.223 -0.198 0.000 2.341 169 L HA 0.513 4.855 4.340 0.003 0.000 0.267 169 L C -2.238 174.431 176.870 -0.334 0.000 1.009 169 L CA -2.320 52.356 54.840 -0.274 0.000 0.819 169 L CB 1.837 43.681 42.059 -0.359 0.000 1.323 169 L HN -0.255 nan 8.230 nan 0.000 0.425 170 P HA 0.020 nan 4.420 nan 0.000 0.270 170 P C -0.830 176.278 177.300 -0.321 0.000 1.221 170 P CA 0.079 62.959 63.100 -0.368 0.000 0.788 170 P CB 0.203 31.850 31.700 -0.088 0.000 0.904 171 F N 0.321 120.222 119.950 -0.081 0.000 2.602 171 F HA 0.076 4.604 4.527 0.002 0.000 0.367 171 F C 1.689 177.387 175.800 -0.170 0.000 1.126 171 F CA 0.395 58.312 58.000 -0.140 0.000 1.321 171 F CB 0.027 38.910 39.000 -0.196 0.000 1.094 171 F HN 0.024 nan 8.300 nan 0.000 0.594 172 R N 2.550 123.016 120.500 -0.058 0.000 2.486 172 R HA 0.623 4.965 4.340 0.003 0.000 0.286 172 R C -1.401 174.725 176.300 -0.290 0.000 0.999 172 R CA -0.748 55.315 56.100 -0.062 0.000 0.993 172 R CB 1.114 31.408 30.300 -0.011 0.000 1.084 172 R HN 0.435 nan 8.270 nan 0.000 0.487 173 F N 1.350 121.389 119.950 0.148 0.000 2.577 173 F HA 0.348 4.876 4.527 0.002 0.000 0.318 173 F C -1.199 174.675 175.800 0.124 0.000 1.065 173 F CA -2.149 55.942 58.000 0.151 0.000 0.929 173 F CB 1.711 40.778 39.000 0.112 0.000 1.237 173 F HN 0.418 nan 8.300 nan 0.000 0.468 174 P HA -0.105 nan 4.420 nan 0.000 0.237 174 P C 1.053 178.476 177.300 0.206 0.000 1.178 174 P CA 0.892 64.199 63.100 0.345 0.000 0.766 174 P CB 0.148 31.993 31.700 0.243 0.000 0.876 175 E N 1.529 121.788 120.200 0.099 0.000 2.136 175 E HA -0.218 4.133 4.350 0.003 0.000 0.202 175 E C 1.301 177.889 176.600 -0.020 0.000 1.019 175 E CA 1.245 57.659 56.400 0.023 0.000 0.819 175 E CB -0.020 29.676 29.700 -0.007 0.000 0.739 175 E HN 0.241 nan 8.360 nan 0.000 0.458 176 R N -0.163 120.270 120.500 -0.111 0.000 2.507 176 R HA 0.210 4.552 4.340 0.003 0.000 0.298 176 R C 1.757 178.116 176.300 0.098 0.000 0.999 176 R CA 0.097 56.111 56.100 -0.143 0.000 1.082 176 R CB 0.625 30.767 30.300 -0.263 0.000 1.246 176 R HN 0.032 nan 8.270 nan 0.000 0.553 177 S N 1.710 117.613 115.700 0.337 0.000 2.400 177 S HA -0.212 4.260 4.470 0.003 0.000 0.232 177 S C 2.322 177.058 174.600 0.226 0.000 1.025 177 S CA 2.004 60.526 58.200 0.536 0.000 0.993 177 S CB 0.080 63.528 63.200 0.414 0.000 0.808 177 S HN 0.693 nan 8.310 nan 0.000 0.478 178 E N 1.209 121.458 120.200 0.080 0.000 2.046 178 E HA -0.149 4.203 4.350 0.003 0.000 0.190 178 E C 1.818 178.391 176.600 -0.046 0.000 0.982 178 E CA 1.387 57.785 56.400 -0.003 0.000 0.800 178 E CB -0.918 28.762 29.700 -0.034 0.000 0.756 178 E HN 0.692 nan 8.360 nan 0.000 0.449 179 Q N -1.680 118.023 119.800 -0.163 0.000 2.079 179 Q HA -0.012 4.330 4.340 0.003 0.000 0.200 179 Q C -0.172 175.586 176.000 -0.404 0.000 0.974 179 Q CA 1.119 56.661 55.803 -0.436 0.000 0.840 179 Q CB -0.004 28.235 28.738 -0.831 0.000 0.898 179 Q HN 0.587 nan 8.270 nan 0.000 0.430 180 F N 1.077 121.199 119.950 0.286 0.000 2.449 180 F HA 0.430 4.959 4.527 0.002 0.000 0.344 180 F C -2.251 173.838 175.800 0.482 0.000 1.180 180 F CA -2.657 55.617 58.000 0.456 0.000 1.209 180 F CB 1.236 40.433 39.000 0.329 0.000 1.440 180 F HN -0.051 nan 8.300 nan 0.000 0.526 181 P HA -0.040 nan 4.420 nan 0.000 0.264 181 P C -0.713 176.615 177.300 0.047 0.000 1.183 181 P CA 0.459 63.632 63.100 0.122 0.000 0.763 181 P CB 0.136 31.840 31.700 0.007 0.000 0.807 182 H N 2.078 121.008 119.070 -0.233 0.000 2.490 182 H HA 0.319 4.876 4.556 0.003 0.000 0.230 182 H C -2.281 172.597 175.328 -0.749 0.000 1.417 182 H CA -2.143 53.470 56.048 -0.724 0.000 1.449 182 H CB 0.194 29.418 29.762 -0.896 0.000 1.649 182 H HN 0.208 nan 8.280 nan 0.000 0.519 183 P HA -0.103 nan 4.420 nan 0.000 0.223 183 P C 0.877 177.947 177.300 -0.384 0.000 1.151 183 P CA 0.596 63.447 63.100 -0.415 0.000 0.787 183 P CB 0.693 32.221 31.700 -0.287 0.000 0.788 184 L N -1.804 119.084 121.223 -0.558 0.000 2.591 184 L HA 0.139 4.480 4.340 0.003 0.000 0.228 184 L C 0.351 177.220 176.870 -0.002 0.000 1.133 184 L CA -0.133 54.511 54.840 -0.327 0.000 0.880 184 L CB -0.568 41.225 42.059 -0.443 0.000 1.033 184 L HN 0.120 nan 8.230 nan 0.000 0.450 185 W N -2.537 118.739 121.300 -0.041 0.000 3.298 185 W HA 0.489 5.150 4.660 0.002 0.000 0.302 185 W C -3.146 173.375 176.519 0.002 0.000 1.255 185 W CA -2.006 55.308 57.345 -0.052 0.000 1.196 185 W CB -0.317 29.078 29.460 -0.108 0.000 1.364 185 W HN -0.403 nan 8.180 nan 0.000 0.566 186 P HA 0.162 nan 4.420 nan 0.000 0.274 186 P C -0.068 177.264 177.300 0.052 0.000 1.237 186 P CA 0.054 63.181 63.100 0.045 0.000 0.793 186 P CB 1.147 32.687 31.700 -0.267 0.000 0.977 187 S N 0.656 116.406 115.700 0.083 0.000 2.546 187 S HA 0.072 4.544 4.470 0.003 0.000 0.290 187 S C 0.533 175.116 174.600 -0.029 0.000 1.290 187 S CA 0.088 58.269 58.200 -0.032 0.000 1.069 187 S CB -0.493 62.829 63.200 0.202 0.000 0.846 187 S HN 0.354 nan 8.310 nan 0.000 0.495 188 S N 5.345 120.987 115.700 -0.096 0.000 2.545 188 S HA 0.325 4.797 4.470 0.003 0.000 0.275 188 S C -1.774 172.914 174.600 0.146 0.000 1.299 188 S CA -0.962 57.232 58.200 -0.011 0.000 1.048 188 S CB 0.495 63.649 63.200 -0.077 0.000 0.938 188 S HN 0.549 nan 8.310 nan 0.000 0.496 189 P HA 0.238 nan 4.420 nan 0.000 0.276 189 P C -0.524 176.936 177.300 0.265 0.000 1.252 189 P CA -0.454 62.750 63.100 0.174 0.000 0.802 189 P CB 0.983 32.755 31.700 0.121 0.000 1.035 190 S N -0.417 115.407 115.700 0.207 0.000 2.681 190 S HA 0.269 4.741 4.470 0.003 0.000 0.299 190 S C 1.179 175.842 174.600 0.105 0.000 1.113 190 S CA -0.665 57.631 58.200 0.161 0.000 1.013 190 S CB 0.776 64.010 63.200 0.058 0.000 1.076 190 S HN 0.313 nan 8.310 nan 0.000 0.534 191 V N 2.957 122.883 119.914 0.019 0.000 3.305 191 V HA 0.160 4.282 4.120 0.003 0.000 0.269 191 V C 1.359 177.459 176.094 0.010 0.000 1.157 191 V CA 1.261 63.599 62.300 0.063 0.000 1.157 191 V CB -0.992 30.896 31.823 0.110 0.000 0.772 191 V HN 0.770 nan 8.190 nan 0.000 0.498 192 L N -0.208 120.986 121.223 -0.048 0.000 2.446 192 L HA 0.223 4.565 4.340 0.003 0.000 0.219 192 L C 0.656 177.523 176.870 -0.004 0.000 1.116 192 L CA 0.127 54.929 54.840 -0.063 0.000 0.844 192 L CB -0.359 41.626 42.059 -0.123 0.000 0.970 192 L HN 0.308 nan 8.230 nan 0.000 0.457 193 D N 0.771 121.186 120.400 0.026 0.000 2.399 193 D HA 0.044 4.686 4.640 0.003 0.000 0.241 193 D C -0.199 176.127 176.300 0.043 0.000 1.133 193 D CA 0.085 54.110 54.000 0.042 0.000 0.890 193 D CB 0.685 41.524 40.800 0.065 0.000 1.201 193 D HN -0.085 nan 8.370 nan 0.000 0.432 194 D N 0.583 121.007 120.400 0.039 0.000 2.414 194 D HA 0.033 4.675 4.640 0.003 0.000 0.242 194 D C 0.750 177.074 176.300 0.040 0.000 1.129 194 D CA 0.355 54.377 54.000 0.038 0.000 0.885 194 D CB 0.151 40.971 40.800 0.033 0.000 1.198 194 D HN 0.407 nan 8.370 nan 0.000 0.437 195 N N -0.730 117.995 118.700 0.041 0.000 2.863 195 N HA -0.236 4.506 4.740 0.003 0.000 0.245 195 N C -0.495 175.040 175.510 0.042 0.000 1.001 195 N CA 0.442 53.517 53.050 0.041 0.000 0.901 195 N CB -0.558 37.949 38.487 0.034 0.000 1.124 195 N HN 0.474 nan 8.380 nan 0.000 0.582 196 A N 0.781 123.632 122.820 0.050 0.000 2.450 196 A HA 0.491 4.812 4.320 0.003 0.000 0.255 196 A C 0.449 178.076 177.584 0.072 0.000 1.096 196 A CA 0.050 52.122 52.037 0.059 0.000 0.778 196 A CB 0.613 19.663 19.000 0.083 0.000 1.031 196 A HN 0.082 nan 8.150 nan 0.000 0.494 197 V N 3.565 123.526 119.914 0.079 0.000 2.483 197 V HA 0.444 4.566 4.120 0.003 0.000 0.295 197 V C -0.111 176.069 176.094 0.143 0.000 1.035 197 V CA -0.512 61.849 62.300 0.101 0.000 0.896 197 V CB 1.658 33.590 31.823 0.183 0.000 0.986 197 V HN 0.630 nan 8.190 nan 0.000 0.447 198 V N 4.400 124.305 119.914 -0.015 0.000 2.495 198 V HA 0.566 4.688 4.120 0.003 0.000 0.298 198 V C -0.708 175.186 176.094 -0.332 0.000 1.031 198 V CA -0.561 61.743 62.300 0.007 0.000 0.871 198 V CB 1.569 33.493 31.823 0.168 0.000 0.988 198 V HN 0.843 nan 8.190 nan 0.000 0.432 199 H N 2.470 121.435 119.070 -0.174 0.000 2.679 199 H HA 0.847 5.404 4.556 0.003 0.000 0.360 199 H C 0.267 175.285 175.328 -0.516 0.000 1.105 199 H CA 0.226 55.858 56.048 -0.693 0.000 1.196 199 H CB 2.271 31.125 29.762 -1.512 0.000 1.636 199 H HN 0.949 nan 8.280 nan 0.000 0.531 200 G N 1.201 109.808 108.800 -0.321 0.000 2.356 200 G HA2 0.416 4.377 3.960 0.003 0.000 0.281 200 G HA3 0.416 4.377 3.960 0.003 0.000 0.281 200 G C -1.382 173.546 174.900 0.046 0.000 1.246 200 G CA -0.288 44.849 45.100 0.062 0.000 0.889 200 G HN 0.625 nan 8.290 nan 0.000 0.486 201 M N -1.002 118.739 119.600 0.235 0.000 2.833 201 M HA 0.755 5.237 4.480 0.003 0.000 0.270 201 M C -1.693 174.568 176.300 -0.066 0.000 1.209 201 M CA -0.999 54.368 55.300 0.113 0.000 0.826 201 M CB 2.282 34.851 32.600 -0.051 0.000 1.657 201 M HN 1.191 nan 8.290 nan 0.000 0.492 202 H N -1.142 117.712 119.070 -0.360 0.000 2.856 202 H HA 0.836 5.393 4.556 0.003 0.000 0.355 202 H C -1.904 173.157 175.328 -0.446 0.000 1.079 202 H CA -0.859 54.741 56.048 -0.747 0.000 1.240 202 H CB 1.537 30.144 29.762 -1.924 0.000 1.701 202 H HN 0.827 nan 8.280 nan 0.000 0.527 203 R N 1.895 122.274 120.500 -0.202 0.000 2.686 203 R HA 0.434 4.776 4.340 0.003 0.000 0.283 203 R C -0.885 175.310 176.300 -0.175 0.000 0.978 203 R CA -1.107 54.915 56.100 -0.130 0.000 0.897 203 R CB 2.257 32.530 30.300 -0.046 0.000 1.192 203 R HN 0.706 nan 8.270 nan 0.000 0.457 204 T N 1.432 115.844 114.554 -0.236 0.000 2.853 204 T HA 0.185 4.536 4.350 0.003 0.000 0.298 204 T C 0.489 174.718 174.700 -0.784 0.000 0.978 204 T CA -0.036 61.798 62.100 -0.442 0.000 1.152 204 T CB 0.855 69.512 68.868 -0.351 0.000 0.914 204 T HN 0.692 nan 8.240 nan 0.000 0.539 205 G N 1.852 110.069 108.800 -0.971 0.000 2.371 205 G HA2 0.594 4.555 3.960 0.003 0.000 0.326 205 G HA3 0.594 4.555 3.960 0.003 0.000 0.326 205 G C -0.849 173.461 174.900 -0.982 0.000 1.127 205 G CA -0.809 43.664 45.100 -1.044 0.000 0.885 205 G HN 0.647 nan 8.290 nan 0.000 0.477 206 F N 1.746 121.632 119.950 -0.106 0.000 2.313 206 F HA 0.631 5.159 4.527 0.002 0.000 0.369 206 F C 0.939 176.763 175.800 0.040 0.000 1.109 206 F CA 0.170 58.146 58.000 -0.039 0.000 1.132 206 F CB 1.454 40.420 39.000 -0.056 0.000 1.291 206 F HN 0.859 nan 8.300 nan 0.000 0.496 207 G N 2.237 111.150 108.800 0.188 0.000 2.361 207 G HA2 0.016 3.977 3.960 0.003 0.000 0.305 207 G HA3 0.016 3.977 3.960 0.003 0.000 0.305 207 G C -1.852 173.171 174.900 0.205 0.000 1.367 207 G CA -1.426 43.774 45.100 0.166 0.000 0.951 207 G HN 0.556 nan 8.290 nan 0.000 0.615 208 N N 0.471 119.238 118.700 0.112 0.000 2.479 208 N HA 0.201 4.943 4.740 0.003 0.000 0.257 208 N C 1.786 177.235 175.510 -0.101 0.000 1.232 208 N CA 0.380 53.466 53.050 0.060 0.000 0.920 208 N CB 0.362 38.874 38.487 0.042 0.000 1.105 208 N HN 0.735 nan 8.380 nan 0.000 0.444 209 W N 4.204 125.405 121.300 -0.166 0.000 2.363 209 W HA -0.150 4.513 4.660 0.004 0.000 0.296 209 W C 0.942 177.333 176.519 -0.214 0.000 1.212 209 W CA 0.618 57.796 57.345 -0.277 0.000 1.260 209 W CB -0.626 28.796 29.460 -0.063 0.000 1.131 209 W HN 0.554 nan 8.180 nan 0.000 0.530 210 R N 0.345 120.111 120.500 -1.222 0.000 2.081 210 R HA -0.166 4.176 4.340 0.003 0.000 0.235 210 R C 2.309 178.354 176.300 -0.425 0.000 1.131 210 R CA 1.984 57.476 56.100 -1.014 0.000 0.960 210 R CB -0.478 29.220 30.300 -1.003 0.000 0.856 210 R HN 0.117 nan 8.270 nan 0.000 0.436 211 I N 0.734 121.067 120.570 -0.395 0.000 2.286 211 I HA -0.181 3.991 4.170 0.003 0.000 0.248 211 I C 2.412 178.286 176.117 -0.407 0.000 1.115 211 I CA 1.243 62.298 61.300 -0.409 0.000 1.392 211 I CB -1.359 36.414 38.000 -0.378 0.000 1.065 211 I HN 0.161 nan 8.210 nan 0.000 0.418 212 A N -0.108 122.448 122.820 -0.440 0.000 1.872 212 A HA -0.228 4.094 4.320 0.003 0.000 0.214 212 A C 2.646 179.793 177.584 -0.729 0.000 1.187 212 A CA 1.508 53.269 52.037 -0.460 0.000 0.614 212 A CB -1.299 17.393 19.000 -0.513 0.000 0.826 212 A HN 0.524 nan 8.150 nan 0.000 0.442 213 C N 0.222 118.996 119.300 -0.876 0.000 2.413 213 C HA -0.142 4.319 4.460 0.003 0.000 0.276 213 C C 2.543 177.067 174.990 -0.776 0.000 1.236 213 C CA 1.696 59.967 59.018 -1.245 0.000 1.735 213 C CB -1.387 26.126 27.740 -0.379 0.000 2.031 213 C HN 0.692 nan 8.230 nan 0.000 0.474 214 E N 0.327 120.179 120.200 -0.580 0.000 2.153 214 E HA -0.208 4.143 4.350 0.003 0.000 0.194 214 E C 2.088 178.138 176.600 -0.917 0.000 0.988 214 E CA 1.277 57.189 56.400 -0.814 0.000 0.811 214 E CB -0.472 28.959 29.700 -0.448 0.000 0.746 214 E HN 0.769 nan 8.360 nan 0.000 0.466 215 N N 1.118 119.437 118.700 -0.635 0.000 2.188 215 N HA -0.126 4.615 4.740 0.003 0.000 0.184 215 N C 2.037 177.282 175.510 -0.441 0.000 1.018 215 N CA 1.348 54.078 53.050 -0.533 0.000 0.858 215 N CB -0.179 38.064 38.487 -0.407 0.000 0.989 215 N HN 0.130 nan 8.380 nan 0.000 0.426 216 G N 0.709 109.281 108.800 -0.379 0.000 2.469 216 G HA2 -0.258 3.703 3.960 0.003 0.000 0.219 216 G HA3 -0.258 3.703 3.960 0.003 0.000 0.219 216 G C 1.054 175.954 174.900 -0.000 0.000 1.150 216 G CA 1.150 46.220 45.100 -0.050 0.000 0.763 216 G HN 0.570 nan 8.290 nan 0.000 0.561 217 F N 0.207 120.059 119.950 -0.164 0.000 2.708 217 F HA 0.475 5.003 4.527 0.002 0.000 0.300 217 F C -0.097 175.635 175.800 -0.114 0.000 1.118 217 F CA -1.718 56.196 58.000 -0.144 0.000 1.307 217 F CB -0.457 38.426 39.000 -0.195 0.000 0.986 217 F HN -0.056 nan 8.300 nan 0.000 0.522 218 D N 1.259 121.469 120.400 -0.318 0.000 2.425 218 D HA 0.065 4.706 4.640 0.003 0.000 0.247 218 D C 0.920 177.257 176.300 0.061 0.000 1.147 218 D CA 0.161 54.030 54.000 -0.218 0.000 0.879 218 D CB 0.736 41.306 40.800 -0.383 0.000 1.179 218 D HN 0.163 nan 8.370 nan 0.000 0.456 219 N N 2.660 121.380 118.700 0.034 0.000 2.392 219 N HA 0.054 4.796 4.740 0.003 0.000 0.177 219 N C -0.342 175.216 175.510 0.079 0.000 1.066 219 N CA 0.120 53.169 53.050 -0.001 0.000 0.895 219 N CB 0.560 38.917 38.487 -0.217 0.000 0.988 219 N HN 0.349 nan 8.380 nan 0.000 0.457 220 A N 1.627 124.544 122.820 0.162 0.000 2.938 220 A HA 0.290 4.612 4.320 0.003 0.000 0.344 220 A C -0.619 177.093 177.584 0.213 0.000 1.142 220 A CA -0.607 51.519 52.037 0.147 0.000 0.841 220 A CB -0.407 18.668 19.000 0.125 0.000 1.083 220 A HN 0.357 nan 8.150 nan 0.000 0.479 221 H N 1.184 120.275 119.070 0.036 0.000 2.695 221 H HA 0.173 4.731 4.556 0.002 0.000 0.222 221 H C 0.210 175.583 175.328 0.075 0.000 1.412 221 H CA -0.377 55.690 56.048 0.031 0.000 1.347 221 H CB -0.881 28.880 29.762 -0.002 0.000 1.858 221 H HN 0.445 nan 8.280 nan 0.000 0.519 222 I N 0.601 121.175 120.570 0.007 0.000 2.226 222 I HA -0.248 3.924 4.170 0.003 0.000 0.245 222 I C 1.163 177.301 176.117 0.035 0.000 1.100 222 I CA 0.786 62.097 61.300 0.018 0.000 1.374 222 I CB 0.154 38.179 38.000 0.041 0.000 1.057 222 I HN 0.237 nan 8.210 nan 0.000 0.413 223 L N 0.553 121.796 121.223 0.032 0.000 2.189 223 L HA -0.214 4.128 4.340 0.003 0.000 0.214 223 L C 2.366 179.221 176.870 -0.024 0.000 1.097 223 L CA 1.448 56.297 54.840 0.016 0.000 0.764 223 L CB -1.102 40.966 42.059 0.014 0.000 0.900 223 L HN 0.172 nan 8.230 nan 0.000 0.436 224 V N -1.461 118.416 119.914 -0.061 0.000 2.591 224 V HA -0.197 3.925 4.120 0.003 0.000 0.249 224 V C 1.953 177.801 176.094 -0.410 0.000 1.053 224 V CA 1.352 63.522 62.300 -0.217 0.000 1.068 224 V CB -0.546 31.153 31.823 -0.206 0.000 0.689 224 V HN 0.529 nan 8.190 nan 0.000 0.462 225 H N -0.045 118.970 119.070 -0.091 0.000 2.755 225 H HA 0.135 4.692 4.556 0.003 0.000 0.273 225 H C 2.019 177.382 175.328 0.058 0.000 1.055 225 H CA 0.371 56.352 56.048 -0.112 0.000 1.191 225 H CB 0.329 29.919 29.762 -0.287 0.000 1.536 225 H HN 0.565 nan 8.280 nan 0.000 0.529 226 K N 0.769 121.255 120.400 0.143 0.000 2.152 226 K HA -0.138 4.183 4.320 0.003 0.000 0.206 226 K C 0.448 177.204 176.600 0.259 0.000 1.048 226 K CA 1.860 58.245 56.287 0.163 0.000 0.933 226 K CB 0.086 32.651 32.500 0.109 0.000 0.721 226 K HN -0.031 nan 8.250 nan 0.000 0.447 227 D N 0.626 121.162 120.400 0.226 0.000 2.339 227 D HA 0.032 4.673 4.640 0.003 0.000 0.217 227 D C -0.309 176.134 176.300 0.238 0.000 1.050 227 D CA 0.058 54.212 54.000 0.257 0.000 0.856 227 D CB -0.183 40.659 40.800 0.070 0.000 0.922 227 D HN 0.167 nan 8.370 nan 0.000 0.518 228 N N 0.548 119.408 118.700 0.265 0.000 2.412 228 N HA -0.038 4.704 4.740 0.003 0.000 0.254 228 N C 1.294 176.981 175.510 0.296 0.000 1.232 228 N CA 0.361 53.568 53.050 0.261 0.000 0.880 228 N CB 0.735 39.438 38.487 0.361 0.000 1.076 228 N HN -0.090 nan 8.380 nan 0.000 0.458 229 T N 1.679 116.336 114.554 0.171 0.000 2.720 229 T HA -0.154 4.197 4.350 0.003 0.000 0.268 229 T C 1.854 176.601 174.700 0.078 0.000 1.037 229 T CA 0.693 62.855 62.100 0.105 0.000 1.144 229 T CB -0.154 68.735 68.868 0.035 0.000 0.864 229 T HN 0.567 nan 8.240 nan 0.000 0.444 230 I N 1.076 121.675 120.570 0.049 0.000 2.335 230 I HA -0.171 4.000 4.170 0.003 0.000 0.251 230 I C 2.131 178.009 176.117 -0.397 0.000 1.129 230 I CA 1.082 62.287 61.300 -0.159 0.000 1.402 230 I CB -0.058 37.871 38.000 -0.118 0.000 1.069 230 I HN 0.062 nan 8.210 nan 0.000 0.424 231 V N 0.744 120.600 119.914 -0.097 0.000 2.343 231 V HA -0.306 3.815 4.120 0.003 0.000 0.247 231 V C 2.195 178.150 176.094 -0.233 0.000 1.051 231 V CA 2.258 64.506 62.300 -0.086 0.000 1.036 231 V CB -1.107 30.835 31.823 0.198 0.000 0.654 231 V HN 0.514 nan 8.190 nan 0.000 0.451 232 H N -0.010 119.013 119.070 -0.079 0.000 2.448 232 H HA 0.229 4.787 4.556 0.003 0.000 0.292 232 H C 2.201 177.452 175.328 -0.127 0.000 1.035 232 H CA 1.145 57.156 56.048 -0.062 0.000 1.349 232 H CB -0.378 29.370 29.762 -0.022 0.000 1.425 232 H HN 0.412 nan 8.280 nan 0.000 0.539 233 A N 0.731 123.510 122.820 -0.068 0.000 1.969 233 A HA -0.097 4.225 4.320 0.003 0.000 0.218 233 A C 1.764 179.213 177.584 -0.225 0.000 1.169 233 A CA 1.284 53.245 52.037 -0.128 0.000 0.635 233 A CB -0.150 18.766 19.000 -0.141 0.000 0.810 233 A HN 0.205 nan 8.150 nan 0.000 0.445 234 M N -0.485 118.846 119.600 -0.449 0.000 2.561 234 M HA 0.084 4.566 4.480 0.003 0.000 0.238 234 M C -0.277 175.842 176.300 -0.302 0.000 1.131 234 M CA 0.238 55.207 55.300 -0.553 0.000 1.046 234 M CB -0.863 30.937 32.600 -1.334 0.000 1.532 234 M HN 0.374 nan 8.290 nan 0.000 0.497 235 D N -0.106 120.184 120.400 -0.182 0.000 2.800 235 D HA -0.173 4.468 4.640 0.003 0.000 0.232 235 D C -0.856 175.528 176.300 0.140 0.000 1.137 235 D CA 0.616 54.610 54.000 -0.010 0.000 0.718 235 D CB -0.876 39.940 40.800 0.025 0.000 1.084 235 D HN 0.315 nan 8.370 nan 0.000 0.432 236 W N -0.053 121.230 121.300 -0.029 0.000 2.184 236 W HA 0.439 5.100 4.660 0.003 0.000 0.338 236 W C 0.761 177.262 176.519 -0.029 0.000 1.257 236 W CA -0.505 56.831 57.345 -0.015 0.000 1.243 236 W CB 0.603 30.067 29.460 0.007 0.000 1.122 236 W HN -0.261 nan 8.180 nan 0.000 0.585 237 V N 5.214 125.261 119.914 0.221 0.000 2.385 237 V HA 0.210 4.332 4.120 0.003 0.000 0.277 237 V C 0.133 176.286 176.094 0.098 0.000 1.012 237 V CA -0.855 61.517 62.300 0.120 0.000 0.832 237 V CB 0.258 32.135 31.823 0.089 0.000 1.028 237 V HN 0.278 nan 8.190 nan 0.000 0.436 238 L N 6.553 127.838 121.223 0.104 0.000 2.436 238 L HA 0.453 4.795 4.340 0.003 0.000 0.265 238 L C -1.761 175.146 176.870 0.061 0.000 1.168 238 L CA -1.434 53.455 54.840 0.082 0.000 0.815 238 L CB 0.795 42.918 42.059 0.106 0.000 1.109 238 L HN 0.362 nan 8.230 nan 0.000 0.462 239 P HA 0.162 nan 4.420 nan 0.000 0.281 239 P C 0.617 177.942 177.300 0.043 0.000 1.249 239 P CA -0.573 62.552 63.100 0.041 0.000 0.810 239 P CB 1.309 33.027 31.700 0.029 0.000 1.008 240 L N 0.185 121.433 121.223 0.043 0.000 2.265 240 L HA 0.056 4.398 4.340 0.003 0.000 0.215 240 L C 1.396 178.295 176.870 0.048 0.000 1.117 240 L CA 1.528 56.394 54.840 0.044 0.000 0.782 240 L CB -0.757 41.327 42.059 0.041 0.000 0.914 240 L HN 0.677 nan 8.230 nan 0.000 0.441 241 G N -1.029 107.802 108.800 0.051 0.000 2.338 241 G HA2 0.392 4.354 3.960 0.003 0.000 0.295 241 G HA3 0.392 4.354 3.960 0.003 0.000 0.295 241 G C -1.871 173.076 174.900 0.078 0.000 1.461 241 G CA -0.788 44.352 45.100 0.066 0.000 0.817 241 G HN -0.133 nan 8.290 nan 0.000 0.556 242 L N 0.426 121.719 121.223 0.117 0.000 2.341 242 L HA 0.667 5.009 4.340 0.003 0.000 0.278 242 L C -0.447 176.636 176.870 0.354 0.000 1.005 242 L CA -0.802 54.153 54.840 0.192 0.000 0.818 242 L CB 1.746 43.876 42.059 0.119 0.000 1.259 242 L HN 0.361 nan 8.230 nan 0.000 0.418 243 L N 4.993 126.399 121.223 0.304 0.000 2.346 243 L HA 0.599 4.941 4.340 0.003 0.000 0.274 243 L C -2.362 174.453 176.870 -0.092 0.000 1.007 243 L CA -1.954 52.984 54.840 0.164 0.000 0.818 243 L CB 2.231 44.322 42.059 0.054 0.000 1.284 243 L HN 0.341 nan 8.230 nan 0.000 0.424 244 P HA 0.102 nan 4.420 nan 0.000 0.282 244 P C 0.211 177.266 177.300 -0.408 0.000 1.262 244 P CA -0.311 62.249 63.100 -0.900 0.000 0.773 244 P CB 1.409 32.574 31.700 -0.893 0.000 0.879 245 T N -0.816 113.526 114.554 -0.352 0.000 3.037 245 T HA 0.109 4.461 4.350 0.003 0.000 0.252 245 T C 0.857 175.465 174.700 -0.154 0.000 1.073 245 T CA 0.287 62.277 62.100 -0.184 0.000 1.091 245 T CB -0.199 68.595 68.868 -0.124 0.000 0.935 245 T HN 0.532 nan 8.240 nan 0.000 0.488 246 S N -0.397 115.189 115.700 -0.190 0.000 2.697 246 S HA 0.530 5.002 4.470 0.003 0.000 0.289 246 S C 0.052 174.587 174.600 -0.109 0.000 1.149 246 S CA -0.639 57.489 58.200 -0.120 0.000 0.850 246 S CB 1.797 64.943 63.200 -0.090 0.000 1.151 246 S HN -0.098 nan 8.310 nan 0.000 0.491 247 D N 0.803 121.172 120.400 -0.051 0.000 2.183 247 D HA -0.031 4.610 4.640 0.003 0.000 0.203 247 D C 0.593 176.908 176.300 0.025 0.000 0.969 247 D CA 1.461 55.452 54.000 -0.015 0.000 0.842 247 D CB -0.194 40.608 40.800 0.003 0.000 0.957 247 D HN 0.753 nan 8.370 nan 0.000 0.484 248 D N -0.110 120.315 120.400 0.041 0.000 2.538 248 D HA -0.039 4.603 4.640 0.003 0.000 0.234 248 D C 1.659 178.097 176.300 0.229 0.000 1.191 248 D CA -0.164 53.914 54.000 0.129 0.000 0.828 248 D CB -1.349 39.514 40.800 0.106 0.000 0.981 248 D HN 0.278 nan 8.370 nan 0.000 0.490 249 C N -0.933 118.445 119.300 0.130 0.000 2.437 249 C HA 0.247 4.708 4.460 0.003 0.000 0.283 249 C C 0.880 176.201 174.990 0.552 0.000 1.424 249 C CA -0.547 58.576 59.018 0.175 0.000 1.782 249 C CB -1.291 26.200 27.740 -0.414 0.000 1.833 249 C HN 0.348 nan 8.230 nan 0.000 0.532 250 I N 0.902 121.706 120.570 0.391 0.000 2.545 250 I HA 0.572 4.744 4.170 0.003 0.000 0.292 250 I C -0.081 176.164 176.117 0.212 0.000 1.040 250 I CA -0.509 60.943 61.300 0.254 0.000 1.068 250 I CB 1.781 39.918 38.000 0.230 0.000 1.251 250 I HN 0.121 nan 8.210 nan 0.000 0.424 251 A N 6.244 129.086 122.820 0.037 0.000 2.271 251 A HA 0.688 5.009 4.320 0.003 0.000 0.317 251 A C -0.564 177.063 177.584 0.073 0.000 1.245 251 A CA -0.479 51.650 52.037 0.152 0.000 0.857 251 A CB 0.797 19.940 19.000 0.238 0.000 1.175 251 A HN 0.441 nan 8.150 nan 0.000 0.512 252 V N 3.756 123.743 119.914 0.122 0.000 2.432 252 V HA 0.283 4.404 4.120 0.003 0.000 0.275 252 V C 0.063 176.220 176.094 0.105 0.000 1.043 252 V CA -0.365 62.004 62.300 0.115 0.000 0.925 252 V CB 1.213 33.115 31.823 0.133 0.000 0.985 252 V HN 0.586 nan 8.190 nan 0.000 0.466 253 V N 4.704 124.686 119.914 0.112 0.000 2.394 253 V HA 0.401 4.523 4.120 0.003 0.000 0.282 253 V C 0.543 176.615 176.094 -0.037 0.000 1.031 253 V CA -0.244 62.110 62.300 0.091 0.000 0.881 253 V CB 1.380 33.340 31.823 0.228 0.000 0.982 253 V HN 1.001 nan 8.190 nan 0.000 0.451 254 E N 1.340 121.457 120.200 -0.138 0.000 2.810 254 E HA 0.158 4.509 4.350 0.003 0.000 0.214 254 E C -0.612 175.701 176.600 -0.479 0.000 0.980 254 E CA -0.363 55.778 56.400 -0.431 0.000 1.159 254 E CB 0.610 30.193 29.700 -0.196 0.000 1.047 254 E HN 0.767 nan 8.360 nan 0.000 0.484 255 D N 1.042 121.279 120.400 -0.272 0.000 2.368 255 D HA -0.030 4.612 4.640 0.003 0.000 0.240 255 D C 0.856 176.983 176.300 -0.288 0.000 1.169 255 D CA 0.092 53.965 54.000 -0.211 0.000 0.906 255 D CB 0.879 41.607 40.800 -0.120 0.000 1.187 255 D HN -0.044 nan 8.370 nan 0.000 0.435 256 D N -0.093 120.199 120.400 -0.181 0.000 2.077 256 D HA -0.145 4.496 4.640 0.003 0.000 0.193 256 D C 0.412 176.574 176.300 -0.230 0.000 0.989 256 D CA 1.040 54.953 54.000 -0.146 0.000 0.831 256 D CB 0.042 40.824 40.800 -0.030 0.000 0.979 256 D HN 0.385 nan 8.370 nan 0.000 0.449 257 D N 0.398 120.701 120.400 -0.162 0.000 2.508 257 D HA 0.360 5.002 4.640 0.003 0.000 0.224 257 D C 0.115 176.255 176.300 -0.267 0.000 1.171 257 D CA 0.218 54.124 54.000 -0.158 0.000 1.006 257 D CB -0.093 40.715 40.800 0.012 0.000 1.073 257 D HN 0.217 nan 8.370 nan 0.000 0.513 258 G N 3.006 111.407 108.800 -0.665 0.000 2.352 258 G HA2 0.052 4.014 3.960 0.003 0.000 0.302 258 G HA3 0.052 4.014 3.960 0.003 0.000 0.302 258 G C -3.187 171.478 174.900 -0.390 0.000 1.370 258 G CA -0.962 43.918 45.100 -0.366 0.000 0.918 258 G HN 0.112 nan 8.290 nan 0.000 0.610 259 P HA 0.327 nan 4.420 nan 0.000 0.274 259 P C -1.038 176.139 177.300 -0.205 0.000 1.231 259 P CA -0.106 62.839 63.100 -0.259 0.000 0.790 259 P CB 0.916 32.337 31.700 -0.465 0.000 0.951 260 K N 1.717 122.010 120.400 -0.179 0.000 2.263 260 K HA 0.695 5.017 4.320 0.003 0.000 0.272 260 K C 0.546 177.135 176.600 -0.017 0.000 1.033 260 K CA -0.365 55.825 56.287 -0.160 0.000 0.884 260 K CB 1.535 33.913 32.500 -0.204 0.000 1.107 260 K HN 0.826 nan 8.250 nan 0.000 0.460 261 G N 1.625 110.486 108.800 0.101 0.000 2.450 261 G HA2 0.474 4.436 3.960 0.003 0.000 0.273 261 G HA3 0.474 4.436 3.960 0.003 0.000 0.273 261 G C -1.492 173.561 174.900 0.254 0.000 1.221 261 G CA -0.781 44.433 45.100 0.189 0.000 0.900 261 G HN 0.476 nan 8.290 nan 0.000 0.483 262 M N -1.425 118.289 119.600 0.190 0.000 2.433 262 M HA 0.870 5.352 4.480 0.003 0.000 0.290 262 M C -1.307 174.942 176.300 -0.085 0.000 1.173 262 M CA -1.031 54.302 55.300 0.056 0.000 0.905 262 M CB 2.503 35.125 32.600 0.037 0.000 1.692 262 M HN 0.617 nan 8.290 nan 0.000 0.462 263 M N 2.896 122.300 119.600 -0.328 0.000 2.227 263 M HA 0.428 4.910 4.480 0.003 0.000 0.335 263 M C -1.435 174.538 176.300 -0.545 0.000 1.053 263 M CA 0.146 55.089 55.300 -0.596 0.000 0.973 263 M CB 2.043 33.873 32.600 -1.284 0.000 1.623 263 M HN 0.767 nan 8.290 nan 0.000 0.434 264 Q N 4.142 123.731 119.800 -0.351 0.000 2.296 264 Q HA 0.194 4.536 4.340 0.003 0.000 0.257 264 Q C -1.237 174.693 176.000 -0.116 0.000 0.942 264 Q CA 0.024 55.726 55.803 -0.169 0.000 0.939 264 Q CB 0.761 29.398 28.738 -0.167 0.000 1.198 264 Q HN 0.790 nan 8.270 nan 0.000 0.429 265 W N 4.512 125.988 121.300 0.294 0.000 1.319 265 W HA 0.154 4.815 4.660 0.002 0.000 0.506 265 W C -0.256 176.441 176.519 0.296 0.000 0.626 265 W CA -0.457 57.065 57.345 0.295 0.000 2.268 265 W CB -0.200 29.441 29.460 0.303 0.000 1.536 265 W HN 0.349 nan 8.180 nan 0.000 0.199 266 L N 2.073 123.444 121.223 0.248 0.000 2.417 266 L HA 0.210 4.552 4.340 0.003 0.000 0.268 266 L C 0.558 177.627 176.870 0.333 0.000 1.158 266 L CA -0.730 54.139 54.840 0.047 0.000 0.819 266 L CB 0.078 42.054 42.059 -0.138 0.000 1.112 266 L HN 0.285 nan 8.230 nan 0.000 0.458 267 F N -0.241 119.765 119.950 0.094 0.000 3.071 267 F HA -0.237 4.292 4.527 0.003 0.000 0.295 267 F C 0.586 176.448 175.800 0.103 0.000 0.919 267 F CA 0.865 58.921 58.000 0.094 0.000 1.050 267 F CB -1.974 37.081 39.000 0.092 0.000 1.040 267 F HN 0.715 nan 8.300 nan 0.000 0.692 268 T N -4.564 110.125 114.554 0.224 0.000 2.804 268 T HA 0.516 4.867 4.350 0.003 0.000 0.290 268 T C 0.611 175.383 174.700 0.120 0.000 1.099 268 T CA -0.229 61.965 62.100 0.158 0.000 1.011 268 T CB 1.730 70.702 68.868 0.173 0.000 1.291 268 T HN 0.027 nan 8.240 nan 0.000 0.523 269 D N -0.499 119.933 120.400 0.053 0.000 2.371 269 D HA -0.012 4.630 4.640 0.003 0.000 0.221 269 D C 1.364 177.670 176.300 0.009 0.000 0.986 269 D CA 0.367 54.381 54.000 0.025 0.000 0.899 269 D CB -0.015 40.779 40.800 -0.010 0.000 0.902 269 D HN 0.456 nan 8.370 nan 0.000 0.530 270 K N -0.745 119.677 120.400 0.035 0.000 2.366 270 K HA 0.006 4.327 4.320 0.003 0.000 0.198 270 K C -0.338 176.122 176.600 -0.233 0.000 1.044 270 K CA 0.388 56.635 56.287 -0.067 0.000 0.973 270 K CB 0.083 32.598 32.500 0.025 0.000 0.767 270 K HN 0.308 nan 8.250 nan 0.000 0.475 271 W N 0.737 122.050 121.300 0.021 0.000 2.554 271 W HA 0.413 5.075 4.660 0.003 0.000 0.324 271 W C -0.842 175.643 176.519 -0.056 0.000 1.018 271 W CA -0.659 56.677 57.345 -0.015 0.000 1.243 271 W CB 1.482 30.918 29.460 -0.040 0.000 1.345 271 W HN -0.143 nan 8.180 nan 0.000 0.441 272 A N 5.983 128.889 122.820 0.142 0.000 2.330 272 A HA 0.800 5.122 4.320 0.003 0.000 0.327 272 A C -2.438 175.192 177.584 0.076 0.000 1.155 272 A CA -1.749 50.333 52.037 0.074 0.000 0.803 272 A CB 0.907 19.926 19.000 0.032 0.000 1.208 272 A HN 0.326 nan 8.150 nan 0.000 0.477 273 P HA 0.280 nan 4.420 nan 0.000 0.274 273 P C -0.642 176.682 177.300 0.040 0.000 1.231 273 P CA -0.080 63.039 63.100 0.032 0.000 0.790 273 P CB 1.155 32.859 31.700 0.008 0.000 0.951 274 V N 4.052 123.993 119.914 0.044 0.000 2.370 274 V HA 0.091 4.213 4.120 0.003 0.000 0.279 274 V C 1.259 177.375 176.094 0.037 0.000 1.029 274 V CA -0.107 62.218 62.300 0.041 0.000 0.870 274 V CB 0.882 32.733 31.823 0.046 0.000 0.984 274 V HN 0.401 nan 8.190 nan 0.000 0.451 275 L N 4.316 125.559 121.223 0.033 0.000 2.640 275 L HA 0.357 4.699 4.340 0.003 0.000 0.230 275 L C 0.828 177.716 176.870 0.031 0.000 1.123 275 L CA 0.588 55.448 54.840 0.033 0.000 0.900 275 L CB -0.202 41.876 42.059 0.032 0.000 1.146 275 L HN 0.896 nan 8.230 nan 0.000 0.484 276 E N -1.757 118.460 120.200 0.029 0.000 2.437 276 E HA 0.377 4.729 4.350 0.003 0.000 0.280 276 E C -1.173 175.441 176.600 0.025 0.000 1.044 276 E CA -0.913 55.503 56.400 0.026 0.000 0.826 276 E CB 1.299 31.013 29.700 0.023 0.000 1.358 276 E HN -0.057 nan 8.360 nan 0.000 0.459 277 N N 0.253 118.966 118.700 0.022 0.000 2.607 277 N HA 0.098 4.839 4.740 0.003 0.000 0.271 277 N C 0.008 175.528 175.510 0.017 0.000 1.142 277 N CA -0.115 52.947 53.050 0.020 0.000 0.810 277 N CB 1.239 39.738 38.487 0.020 0.000 1.306 277 N HN 0.505 nan 8.380 nan 0.000 0.536 278 Q N 0.469 120.278 119.800 0.015 0.000 2.170 278 Q HA -0.210 4.131 4.340 0.003 0.000 0.203 278 Q C 0.958 176.965 176.000 0.011 0.000 0.976 278 Q CA 1.173 56.984 55.803 0.013 0.000 0.858 278 Q CB 0.120 28.866 28.738 0.012 0.000 0.907 278 Q HN 0.616 nan 8.270 nan 0.000 0.433 279 E N 1.212 121.419 120.200 0.011 0.000 2.106 279 E HA -0.110 4.242 4.350 0.003 0.000 0.192 279 E C 1.453 178.058 176.600 0.009 0.000 0.984 279 E CA 1.030 57.435 56.400 0.009 0.000 0.806 279 E CB 0.011 29.716 29.700 0.009 0.000 0.750 279 E HN 0.329 nan 8.360 nan 0.000 0.458 280 L N -1.305 119.924 121.223 0.011 0.000 2.607 280 L HA 0.327 4.669 4.340 0.003 0.000 0.228 280 L C 1.167 178.044 176.870 0.012 0.000 1.123 280 L CA 0.214 55.060 54.840 0.010 0.000 0.890 280 L CB 0.133 42.199 42.059 0.011 0.000 1.103 280 L HN 0.351 nan 8.230 nan 0.000 0.468 281 G N 1.362 110.170 108.800 0.013 0.000 2.225 281 G HA2 -0.259 3.702 3.960 0.003 0.000 0.264 281 G HA3 -0.259 3.702 3.960 0.003 0.000 0.264 281 G C -0.087 174.823 174.900 0.016 0.000 1.060 281 G CA -0.046 45.062 45.100 0.014 0.000 0.833 281 G HN 0.230 nan 8.290 nan 0.000 0.498 282 L N -0.247 120.987 121.223 0.018 0.000 2.325 282 L HA 0.841 5.182 4.340 0.003 0.000 0.278 282 L C 0.389 177.273 176.870 0.023 0.000 1.023 282 L CA -0.882 53.971 54.840 0.022 0.000 0.811 282 L CB 2.061 44.133 42.059 0.023 0.000 1.249 282 L HN 0.298 nan 8.230 nan 0.000 0.431 283 K N 2.321 122.737 120.400 0.026 0.000 2.575 283 K HA 0.476 4.797 4.320 0.003 0.000 0.255 283 K C -2.247 174.371 176.600 0.031 0.000 0.953 283 K CA -0.544 55.760 56.287 0.027 0.000 0.840 283 K CB 2.268 34.782 32.500 0.024 0.000 1.303 283 K HN 0.367 nan 8.250 nan 0.000 0.438 284 V N 3.448 123.382 119.914 0.033 0.000 2.547 284 V HA 0.454 4.575 4.120 0.003 0.000 0.299 284 V C -0.366 175.750 176.094 0.037 0.000 1.040 284 V CA -0.405 61.918 62.300 0.037 0.000 0.913 284 V CB 1.442 33.290 31.823 0.041 0.000 0.992 284 V HN 0.905 nan 8.190 nan 0.000 0.449 285 E N 2.205 122.428 120.200 0.039 0.000 2.367 285 E HA 0.658 5.009 4.350 0.003 0.000 0.273 285 E C 0.203 176.829 176.600 0.043 0.000 0.903 285 E CA -0.748 55.675 56.400 0.038 0.000 0.764 285 E CB 2.067 31.788 29.700 0.034 0.000 1.252 285 E HN 1.017 nan 8.360 nan 0.000 0.446 286 G N 1.802 110.628 108.800 0.044 0.000 2.326 286 G HA2 -0.266 3.696 3.960 0.003 0.000 0.286 286 G HA3 -0.266 3.696 3.960 0.003 0.000 0.286 286 G C -0.052 174.882 174.900 0.057 0.000 1.096 286 G CA -0.142 44.987 45.100 0.049 0.000 1.003 286 G HN 0.490 nan 8.290 nan 0.000 0.503 287 L N 0.044 121.301 121.223 0.056 0.000 2.780 287 L HA 0.095 4.437 4.340 0.003 0.000 0.275 287 L C 0.925 177.830 176.870 0.059 0.000 1.153 287 L CA 1.010 55.886 54.840 0.059 0.000 0.993 287 L CB 0.190 42.285 42.059 0.060 0.000 1.319 287 L HN 0.387 nan 8.230 nan 0.000 0.479 288 K N 3.022 123.461 120.400 0.065 0.000 2.443 288 K HA 0.700 5.021 4.320 0.003 0.000 0.252 288 K C -0.282 176.305 176.600 -0.022 0.000 0.933 288 K CA -0.339 55.986 56.287 0.063 0.000 0.792 288 K CB 2.027 34.607 32.500 0.133 0.000 1.185 288 K HN 0.615 nan 8.250 nan 0.000 0.425 289 G N 2.541 111.229 108.800 -0.186 0.000 2.588 289 G HA2 0.377 4.339 3.960 0.003 0.000 0.281 289 G HA3 0.377 4.339 3.960 0.003 0.000 0.281 289 G C -1.552 172.994 174.900 -0.590 0.000 1.223 289 G CA -0.664 44.065 45.100 -0.618 0.000 0.871 289 G HN 0.467 nan 8.290 nan 0.000 0.492 290 R N -0.299 119.869 120.500 -0.552 0.000 2.750 290 R HA 0.454 4.796 4.340 0.003 0.000 0.281 290 R C -1.163 174.964 176.300 -0.288 0.000 0.972 290 R CA -0.857 55.022 56.100 -0.369 0.000 0.912 290 R CB 1.546 31.680 30.300 -0.277 0.000 1.187 290 R HN 0.556 nan 8.270 nan 0.000 0.464 291 H N 2.937 121.778 119.070 -0.382 0.000 2.580 291 H HA 0.238 4.795 4.556 0.002 0.000 0.322 291 H C -0.676 174.196 175.328 -0.759 0.000 1.082 291 H CA 0.142 55.628 56.048 -0.937 0.000 1.383 291 H CB 0.631 30.099 29.762 -0.491 0.000 1.450 291 H HN 0.526 nan 8.280 nan 0.000 0.505 292 Y N -0.013 119.779 120.300 -0.846 0.000 2.677 292 Y HA 0.587 5.139 4.550 0.002 0.000 0.334 292 Y C -1.212 174.389 175.900 -0.500 0.000 1.196 292 Y CA -1.331 56.325 58.100 -0.741 0.000 1.059 292 Y CB 1.611 39.893 38.460 -0.296 0.000 1.315 292 Y HN 0.502 nan 8.280 nan 0.000 0.455 293 R N 1.150 121.441 120.500 -0.349 0.000 2.604 293 R HA 0.687 5.029 4.340 0.003 0.000 0.281 293 R C -1.611 174.652 176.300 -0.063 0.000 1.020 293 R CA -0.470 55.563 56.100 -0.112 0.000 0.899 293 R CB 2.079 32.415 30.300 0.061 0.000 1.205 293 R HN 1.045 nan 8.270 nan 0.000 0.450 294 T N 0.095 114.620 114.554 -0.049 0.000 2.888 294 T HA 0.715 5.067 4.350 0.003 0.000 0.284 294 T C -0.390 174.235 174.700 -0.125 0.000 1.017 294 T CA -0.690 61.364 62.100 -0.078 0.000 1.022 294 T CB 1.677 70.521 68.868 -0.040 0.000 1.013 294 T HN 0.584 nan 8.240 nan 0.000 0.465 295 S N 0.466 116.086 115.700 -0.134 0.000 2.579 295 S HA 0.804 5.276 4.470 0.003 0.000 0.272 295 S C -1.263 173.192 174.600 -0.242 0.000 1.141 295 S CA -0.900 57.200 58.200 -0.166 0.000 0.843 295 S CB 1.765 64.936 63.200 -0.049 0.000 1.122 295 S HN 1.283 nan 8.310 nan 0.000 0.468 296 V N 1.379 121.092 119.914 -0.335 0.000 2.808 296 V HA 0.848 4.969 4.120 0.003 0.000 0.308 296 V C -1.038 174.884 176.094 -0.286 0.000 1.099 296 V CA -0.224 61.794 62.300 -0.470 0.000 0.920 296 V CB 1.607 32.804 31.823 -1.043 0.000 1.014 296 V HN 1.577 nan 8.190 nan 0.000 0.425 297 V N 4.241 124.005 119.914 -0.250 0.000 3.040 297 V HA 0.681 4.802 4.120 0.003 0.000 0.312 297 V C -0.301 175.857 176.094 0.106 0.000 1.115 297 V CA -1.118 61.123 62.300 -0.098 0.000 0.998 297 V CB 1.890 33.498 31.823 -0.358 0.000 1.042 297 V HN 0.867 nan 8.190 nan 0.000 0.433 298 L N 3.323 124.689 121.223 0.239 0.000 2.483 298 L HA 0.298 4.639 4.340 0.003 0.000 0.276 298 L C -1.174 175.747 176.870 0.085 0.000 1.213 298 L CA -1.040 53.947 54.840 0.244 0.000 0.843 298 L CB 1.197 43.335 42.059 0.131 0.000 1.107 298 L HN 0.611 nan 8.230 nan 0.000 0.487 299 P HA 0.064 nan 4.420 nan 0.000 0.253 299 P C 0.364 177.906 177.300 0.403 0.000 1.260 299 P CA 0.531 63.594 63.100 -0.062 0.000 0.800 299 P CB 0.521 31.950 31.700 -0.451 0.000 1.162 300 G N -0.818 108.209 108.800 0.379 0.000 2.508 300 G HA2 0.018 3.979 3.960 0.003 0.000 0.232 300 G HA3 0.018 3.979 3.960 0.003 0.000 0.232 300 G C -0.863 174.126 174.900 0.148 0.000 1.450 300 G CA -0.718 44.587 45.100 0.342 0.000 0.923 300 G HN 0.080 nan 8.290 nan 0.000 0.559 301 V N 1.142 120.983 119.914 -0.122 0.000 2.409 301 V HA 0.738 4.859 4.120 0.003 0.000 0.291 301 V C 0.393 176.300 176.094 -0.311 0.000 1.020 301 V CA -1.043 61.020 62.300 -0.396 0.000 0.848 301 V CB 1.656 33.120 31.823 -0.599 0.000 0.990 301 V HN 0.615 nan 8.190 nan 0.000 0.430 302 L N 5.378 126.470 121.223 -0.220 0.000 2.334 302 L HA 0.731 5.073 4.340 0.003 0.000 0.277 302 L C -0.320 176.498 176.870 -0.086 0.000 1.075 302 L CA -0.012 54.770 54.840 -0.098 0.000 0.804 302 L CB 1.311 43.426 42.059 0.094 0.000 1.174 302 L HN 0.834 nan 8.230 nan 0.000 0.438 303 M N 5.358 124.913 119.600 -0.075 0.000 2.263 303 M HA 0.551 5.033 4.480 0.003 0.000 0.295 303 M C -1.835 174.361 176.300 -0.172 0.000 1.028 303 M CA -0.599 54.641 55.300 -0.100 0.000 0.921 303 M CB 1.666 34.299 32.600 0.056 0.000 1.601 303 M HN 0.334 nan 8.290 nan 0.000 0.440 304 V N 4.575 124.327 119.914 -0.270 0.000 2.266 304 V HA 0.324 4.446 4.120 0.003 0.000 0.271 304 V C -0.293 175.646 176.094 -0.258 0.000 1.032 304 V CA -0.685 61.466 62.300 -0.249 0.000 0.806 304 V CB 0.720 32.340 31.823 -0.338 0.000 1.052 304 V HN 0.880 nan 8.190 nan 0.000 0.449 305 E N 2.871 122.898 120.200 -0.289 0.000 2.415 305 E HA 0.101 4.453 4.350 0.003 0.000 0.262 305 E C 0.625 176.915 176.600 -0.516 0.000 1.038 305 E CA -0.003 56.154 56.400 -0.406 0.000 0.921 305 E CB 0.119 29.537 29.700 -0.470 0.000 0.950 305 E HN 0.661 nan 8.360 nan 0.000 0.438 306 N N 1.372 119.794 118.700 -0.463 0.000 2.740 306 N HA -0.172 4.569 4.740 0.003 0.000 0.248 306 N C -1.944 173.473 175.510 -0.155 0.000 1.062 306 N CA 0.664 53.480 53.050 -0.390 0.000 0.704 306 N CB -0.460 37.603 38.487 -0.707 0.000 0.968 306 N HN 0.568 nan 8.380 nan 0.000 0.547 307 W N 0.240 121.344 121.300 -0.326 0.000 3.097 307 W HA 0.416 5.078 4.660 0.003 0.000 0.335 307 W C -2.399 173.948 176.519 -0.287 0.000 1.114 307 W CA -1.645 55.524 57.345 -0.294 0.000 1.231 307 W CB 1.648 30.907 29.460 -0.334 0.000 1.388 307 W HN -0.077 nan 8.180 nan 0.000 0.485 308 P HA 0.043 nan 4.420 nan 0.000 0.245 308 P C -0.345 176.612 177.300 -0.570 0.000 1.206 308 P CA 1.180 63.580 63.100 -1.166 0.000 0.781 308 P CB 1.277 32.364 31.700 -1.023 0.000 0.994 309 E N -0.550 119.455 120.200 -0.324 0.000 2.446 309 E HA 0.255 4.607 4.350 0.003 0.000 0.276 309 E C -0.666 175.890 176.600 -0.074 0.000 0.969 309 E CA -0.950 55.377 56.400 -0.121 0.000 0.800 309 E CB 1.493 31.210 29.700 0.028 0.000 1.341 309 E HN -0.005 nan 8.360 nan 0.000 0.460 310 E N 0.611 120.808 120.200 -0.005 0.000 2.442 310 E HA -0.025 4.327 4.350 0.003 0.000 0.262 310 E C -0.558 176.078 176.600 0.060 0.000 1.004 310 E CA 0.657 57.041 56.400 -0.026 0.000 0.928 310 E CB 0.068 29.784 29.700 0.026 0.000 0.937 310 E HN 0.584 nan 8.360 nan 0.000 0.446 311 H N -2.073 116.986 119.070 -0.017 0.000 3.641 311 H HA -0.169 4.389 4.556 0.003 0.000 0.193 311 H C -0.675 174.602 175.328 -0.086 0.000 1.013 311 H CA 0.812 56.840 56.048 -0.033 0.000 1.212 311 H CB -1.300 28.447 29.762 -0.024 0.000 1.089 311 H HN 0.166 nan 8.280 nan 0.000 0.339 312 V N 0.465 120.361 119.914 -0.029 0.000 2.628 312 V HA 0.663 4.784 4.120 0.003 0.000 0.306 312 V C -0.164 175.858 176.094 -0.119 0.000 1.045 312 V CA -0.353 61.895 62.300 -0.086 0.000 0.905 312 V CB 2.183 33.925 31.823 -0.136 0.000 0.997 312 V HN 0.080 nan 8.190 nan 0.000 0.436 313 V N 4.037 123.881 119.914 -0.117 0.000 2.925 313 V HA 0.587 4.708 4.120 0.003 0.000 0.311 313 V C -0.903 175.040 176.094 -0.252 0.000 1.104 313 V CA -0.367 61.796 62.300 -0.229 0.000 0.954 313 V CB 2.112 33.728 31.823 -0.345 0.000 1.022 313 V HN 1.019 nan 8.190 nan 0.000 0.427 314 Q N 3.956 123.592 119.800 -0.273 0.000 2.293 314 Q HA 0.552 4.893 4.340 0.003 0.000 0.261 314 Q C -2.058 173.741 176.000 -0.336 0.000 0.960 314 Q CA -0.514 55.195 55.803 -0.157 0.000 0.882 314 Q CB 1.719 30.485 28.738 0.047 0.000 1.275 314 Q HN 0.791 nan 8.270 nan 0.000 0.445 315 Y N 1.574 121.891 120.300 0.029 0.000 2.429 315 Y HA 0.449 5.001 4.550 0.002 0.000 0.342 315 Y C -0.268 175.551 175.900 -0.136 0.000 1.004 315 Y CA -0.793 57.222 58.100 -0.142 0.000 1.075 315 Y CB 2.135 40.488 38.460 -0.178 0.000 1.214 315 Y HN 0.540 nan 8.280 nan 0.000 0.455 316 E N 2.458 122.553 120.200 -0.176 0.000 2.340 316 E HA 0.343 4.695 4.350 0.003 0.000 0.273 316 E C -1.526 174.785 176.600 -0.482 0.000 0.891 316 E CA -0.911 55.397 56.400 -0.153 0.000 0.757 316 E CB 2.633 32.311 29.700 -0.036 0.000 1.231 316 E HN 0.488 nan 8.360 nan 0.000 0.439 317 W N 1.023 122.131 121.300 -0.319 0.000 2.950 317 W HA 0.360 5.022 4.660 0.003 0.000 0.340 317 W C -0.973 175.291 176.519 -0.424 0.000 1.139 317 W CA -0.639 56.539 57.345 -0.278 0.000 1.188 317 W CB 1.616 30.944 29.460 -0.221 0.000 1.426 317 W HN 0.614 nan 8.180 nan 0.000 0.531 318 Y N 0.689 121.321 120.300 0.553 0.000 2.490 318 Y HA 0.254 4.806 4.550 0.003 0.000 0.346 318 Y C 0.237 176.376 175.900 0.399 0.000 1.023 318 Y CA -0.723 57.686 58.100 0.515 0.000 1.142 318 Y CB 0.048 38.737 38.460 0.382 0.000 1.126 318 Y HN -0.143 nan 8.280 nan 0.000 0.647 319 V N 4.829 124.961 119.914 0.364 0.000 2.450 319 V HA 0.089 4.210 4.120 0.003 0.000 0.281 319 V C -1.862 174.206 176.094 -0.044 0.000 1.019 319 V CA -1.590 60.737 62.300 0.044 0.000 1.062 319 V CB 0.208 31.977 31.823 -0.089 0.000 0.979 319 V HN 0.321 nan 8.190 nan 0.000 0.477 320 P HA 0.219 nan 4.420 nan 0.000 0.271 320 P C 0.477 177.694 177.300 -0.139 0.000 1.216 320 P CA 0.163 63.150 63.100 -0.188 0.000 0.771 320 P CB 1.499 32.898 31.700 -0.501 0.000 0.864 321 I N 1.253 121.810 120.570 -0.022 0.000 3.132 321 I HA 0.035 4.207 4.170 0.003 0.000 0.255 321 I C 1.501 177.642 176.117 0.039 0.000 1.118 321 I CA 1.007 62.322 61.300 0.026 0.000 1.463 321 I CB -0.008 38.030 38.000 0.065 0.000 1.356 321 I HN 0.425 nan 8.210 nan 0.000 0.463 322 T N -2.751 111.764 114.554 -0.065 0.000 2.604 322 T HA 0.174 4.526 4.350 0.003 0.000 0.267 322 T C 0.187 174.492 174.700 -0.658 0.000 0.923 322 T CA -0.265 61.639 62.100 -0.326 0.000 1.077 322 T CB 1.003 69.719 68.868 -0.253 0.000 1.392 322 T HN 0.193 nan 8.240 nan 0.000 0.531 323 D N -0.151 119.461 120.400 -1.313 0.000 2.340 323 D HA 0.035 4.677 4.640 0.003 0.000 0.220 323 D C 0.592 176.759 176.300 -0.221 0.000 1.039 323 D CA 0.443 53.912 54.000 -0.885 0.000 0.866 323 D CB -0.232 39.809 40.800 -1.266 0.000 0.913 323 D HN 0.722 nan 8.370 nan 0.000 0.523 324 D N -0.388 119.905 120.400 -0.178 0.000 2.582 324 D HA 0.042 4.684 4.640 0.003 0.000 0.246 324 D C -0.270 176.037 176.300 0.013 0.000 1.334 324 D CA -0.267 53.708 54.000 -0.042 0.000 0.805 324 D CB -0.182 40.498 40.800 -0.199 0.000 1.087 324 D HN 0.096 nan 8.370 nan 0.000 0.499 325 T N -2.085 112.481 114.554 0.020 0.000 2.894 325 T HA 0.617 4.969 4.350 0.003 0.000 0.309 325 T C -0.758 174.001 174.700 0.098 0.000 1.208 325 T CA -0.810 61.304 62.100 0.024 0.000 1.016 325 T CB 2.509 71.355 68.868 -0.037 0.000 1.192 325 T HN 0.333 nan 8.240 nan 0.000 0.491 326 H N 0.164 119.206 119.070 -0.046 0.000 3.008 326 H HA 0.720 5.278 4.556 0.003 0.000 0.354 326 H C -1.662 173.631 175.328 -0.058 0.000 1.252 326 H CA -0.783 55.268 56.048 0.005 0.000 1.117 326 H CB 1.893 31.749 29.762 0.157 0.000 1.857 326 H HN 0.660 nan 8.280 nan 0.000 0.547 327 E N 1.315 121.484 120.200 -0.051 0.000 2.092 327 E HA 0.191 4.542 4.350 0.003 0.000 0.271 327 E C -1.709 175.002 176.600 0.186 0.000 0.919 327 E CA -0.741 55.542 56.400 -0.194 0.000 0.760 327 E CB 0.339 29.685 29.700 -0.590 0.000 1.106 327 E HN 0.431 nan 8.360 nan 0.000 0.408 328 Y N 5.236 125.531 120.300 -0.009 0.000 2.452 328 Y HA 0.383 4.935 4.550 0.003 0.000 0.348 328 Y C -1.338 174.627 175.900 0.108 0.000 0.985 328 Y CA -1.177 57.015 58.100 0.152 0.000 1.214 328 Y CB 0.181 38.730 38.460 0.149 0.000 1.136 328 Y HN 0.480 nan 8.280 nan 0.000 0.523 329 W N 5.246 126.447 121.300 -0.165 0.000 2.417 329 W HA 0.537 5.199 4.660 0.002 0.000 0.317 329 W C -0.616 175.733 176.519 -0.283 0.000 1.121 329 W CA -0.643 56.612 57.345 -0.150 0.000 1.208 329 W CB 1.087 30.581 29.460 0.057 0.000 1.253 329 W HN 0.466 nan 8.180 nan 0.000 0.533 330 E N 4.179 124.392 120.200 0.021 0.000 2.283 330 E HA 0.406 4.758 4.350 0.003 0.000 0.258 330 E C -0.838 175.924 176.600 0.271 0.000 0.893 330 E CA -0.656 55.765 56.400 0.035 0.000 0.798 330 E CB 1.487 31.101 29.700 -0.144 0.000 1.242 330 E HN 0.484 nan 8.360 nan 0.000 0.414 331 I N -0.315 120.480 120.570 0.375 0.000 2.828 331 I HA 0.597 4.768 4.170 0.003 0.000 0.302 331 I C -1.328 174.989 176.117 0.333 0.000 1.101 331 I CA -1.219 60.326 61.300 0.409 0.000 1.031 331 I CB 1.680 40.021 38.000 0.569 0.000 1.231 331 I HN 0.334 nan 8.210 nan 0.000 0.427 332 L N 5.257 126.659 121.223 0.297 0.000 2.341 332 L HA 0.700 5.041 4.340 0.003 0.000 0.278 332 L C -0.796 176.311 176.870 0.396 0.000 1.005 332 L CA -1.008 54.005 54.840 0.287 0.000 0.818 332 L CB 2.051 44.287 42.059 0.296 0.000 1.259 332 L HN 0.433 nan 8.230 nan 0.000 0.418 333 V N 3.452 123.554 119.914 0.314 0.000 2.604 333 V HA 0.633 4.755 4.120 0.003 0.000 0.305 333 V C -0.363 175.758 176.094 0.044 0.000 1.043 333 V CA -0.692 61.774 62.300 0.277 0.000 0.888 333 V CB 2.168 34.188 31.823 0.328 0.000 0.995 333 V HN 0.748 nan 8.190 nan 0.000 0.429 334 R N 2.550 122.931 120.500 -0.197 0.000 2.535 334 R HA 0.569 4.910 4.340 0.003 0.000 0.274 334 R C -1.860 174.263 176.300 -0.295 0.000 1.090 334 R CA -0.513 55.317 56.100 -0.450 0.000 0.930 334 R CB 2.272 31.869 30.300 -1.172 0.000 1.223 334 R HN 0.535 nan 8.270 nan 0.000 0.441 335 V N 4.145 123.982 119.914 -0.128 0.000 2.479 335 V HA 0.145 4.266 4.120 0.003 0.000 0.281 335 V C -0.175 175.874 176.094 -0.075 0.000 1.031 335 V CA -0.050 62.218 62.300 -0.053 0.000 1.038 335 V CB 0.796 32.623 31.823 0.007 0.000 0.981 335 V HN 0.718 nan 8.190 nan 0.000 0.478 336 C N 7.735 127.016 119.300 -0.032 0.000 2.362 336 C HA 0.351 4.813 4.460 0.003 0.000 0.309 336 C C -0.960 174.046 174.990 0.025 0.000 1.110 336 C CA -0.879 58.139 59.018 0.001 0.000 1.485 336 C CB 0.804 28.579 27.740 0.058 0.000 1.949 336 C HN 0.691 nan 8.230 nan 0.000 0.419 337 P HA -0.083 nan 4.420 nan 0.000 0.214 337 P C 0.970 178.287 177.300 0.029 0.000 1.162 337 P CA 1.524 64.638 63.100 0.022 0.000 0.879 337 P CB 0.060 31.768 31.700 0.014 0.000 0.786 338 T N -2.797 111.775 114.554 0.030 0.000 2.912 338 T HA 0.195 4.547 4.350 0.003 0.000 0.280 338 T C 0.842 175.570 174.700 0.047 0.000 0.989 338 T CA -0.559 61.561 62.100 0.034 0.000 0.995 338 T CB 0.785 69.669 68.868 0.026 0.000 1.077 338 T HN 0.061 nan 8.240 nan 0.000 0.531 339 D N -0.806 119.622 120.400 0.046 0.000 2.349 339 D HA -0.057 4.585 4.640 0.003 0.000 0.224 339 D C 1.233 177.571 176.300 0.062 0.000 1.029 339 D CA 0.268 54.303 54.000 0.059 0.000 0.879 339 D CB -0.006 40.824 40.800 0.050 0.000 0.906 339 D HN 0.537 nan 8.370 nan 0.000 0.528 340 E N 0.906 121.136 120.200 0.050 0.000 2.076 340 E HA -0.092 4.259 4.350 0.003 0.000 0.190 340 E C 1.275 177.916 176.600 0.069 0.000 0.979 340 E CA 0.564 56.992 56.400 0.045 0.000 0.807 340 E CB 0.073 29.790 29.700 0.028 0.000 0.761 340 E HN 0.353 nan 8.360 nan 0.000 0.454 341 D N 0.354 120.797 120.400 0.071 0.000 2.144 341 D HA -0.132 4.509 4.640 0.003 0.000 0.199 341 D C 1.996 178.398 176.300 0.169 0.000 0.984 341 D CA 0.705 54.760 54.000 0.091 0.000 0.834 341 D CB -0.126 40.705 40.800 0.052 0.000 0.955 341 D HN 0.140 nan 8.370 nan 0.000 0.465 342 R N 0.768 121.369 120.500 0.168 0.000 2.092 342 R HA -0.034 4.308 4.340 0.003 0.000 0.231 342 R C 2.219 178.671 176.300 0.253 0.000 1.119 342 R CA 0.786 57.032 56.100 0.243 0.000 0.970 342 R CB 0.001 30.406 30.300 0.175 0.000 0.864 342 R HN 0.206 nan 8.270 nan 0.000 0.440 343 K N 0.642 121.144 120.400 0.169 0.000 2.103 343 K HA -0.065 4.257 4.320 0.003 0.000 0.204 343 K C 2.004 178.710 176.600 0.177 0.000 1.052 343 K CA 0.955 57.326 56.287 0.140 0.000 0.945 343 K CB 0.057 32.600 32.500 0.073 0.000 0.722 343 K HN 0.120 nan 8.250 nan 0.000 0.443 344 K N 0.244 120.755 120.400 0.185 0.000 2.057 344 K HA -0.115 4.207 4.320 0.003 0.000 0.206 344 K C 2.038 178.830 176.600 0.320 0.000 1.050 344 K CA 1.046 57.461 56.287 0.213 0.000 0.935 344 K CB -0.215 32.383 32.500 0.162 0.000 0.715 344 K HN 0.051 nan 8.250 nan 0.000 0.439 345 F N 2.840 122.895 119.950 0.176 0.000 2.146 345 F HA -0.200 4.329 4.527 0.002 0.000 0.298 345 F C 2.568 178.499 175.800 0.219 0.000 1.096 345 F CA 1.572 59.713 58.000 0.236 0.000 1.275 345 F CB -0.546 38.612 39.000 0.264 0.000 1.008 345 F HN -0.017 nan 8.300 nan 0.000 0.480 346 Q N -0.574 119.291 119.800 0.108 0.000 2.050 346 Q HA -0.276 4.066 4.340 0.003 0.000 0.202 346 Q C 2.188 178.117 176.000 -0.118 0.000 0.980 346 Q CA 2.221 57.898 55.803 -0.209 0.000 0.840 346 Q CB -1.115 27.616 28.738 -0.012 0.000 0.898 346 Q HN 0.557 nan 8.270 nan 0.000 0.424 347 Y N 0.422 120.687 120.300 -0.060 0.000 2.145 347 Y HA -0.140 4.411 4.550 0.003 0.000 0.286 347 Y C 2.346 178.210 175.900 -0.059 0.000 1.145 347 Y CA 2.121 60.215 58.100 -0.010 0.000 1.148 347 Y CB -0.154 38.337 38.460 0.052 0.000 0.981 347 Y HN 0.110 nan 8.280 nan 0.000 0.507 348 R N -1.253 119.208 120.500 -0.066 0.000 2.148 348 R HA -0.195 4.147 4.340 0.003 0.000 0.227 348 R C 2.099 178.034 176.300 -0.608 0.000 1.103 348 R CA 1.306 57.200 56.100 -0.343 0.000 0.983 348 R CB -0.566 29.562 30.300 -0.286 0.000 0.874 348 R HN 0.528 nan 8.270 nan 0.000 0.451 349 Y N 1.303 121.302 120.300 -0.501 0.000 2.153 349 Y HA -0.155 4.396 4.550 0.003 0.000 0.289 349 Y C 1.556 177.208 175.900 -0.412 0.000 1.127 349 Y CA 1.786 59.657 58.100 -0.383 0.000 1.131 349 Y CB -0.182 37.949 38.460 -0.548 0.000 0.995 349 Y HN 0.062 nan 8.280 nan 0.000 0.505 350 D N -0.852 119.174 120.400 -0.623 0.000 2.149 350 D HA -0.174 4.467 4.640 0.003 0.000 0.198 350 D C 1.403 177.143 176.300 -0.933 0.000 0.990 350 D CA 1.799 55.309 54.000 -0.816 0.000 0.839 350 D CB -0.302 39.971 40.800 -0.878 0.000 0.948 350 D HN 0.578 nan 8.370 nan 0.000 0.460 351 H N -1.851 116.912 119.070 -0.512 0.000 2.672 351 H HA 0.246 4.803 4.556 0.003 0.000 0.277 351 H C 1.384 176.483 175.328 -0.381 0.000 1.074 351 H CA 0.001 55.782 56.048 -0.446 0.000 1.173 351 H CB 1.111 30.536 29.762 -0.562 0.000 1.558 351 H HN 0.079 nan 8.280 nan 0.000 0.539 352 M N -0.798 118.583 119.600 -0.364 0.000 2.331 352 M HA 0.010 4.491 4.480 0.003 0.000 0.187 352 M C 1.115 177.298 176.300 -0.195 0.000 1.915 352 M CA 0.454 55.570 55.300 -0.307 0.000 1.082 352 M CB -0.451 31.881 32.600 -0.447 0.000 1.445 352 M HN -0.087 nan 8.290 nan 0.000 0.602 353 Y N 1.624 121.810 120.300 -0.191 0.000 2.097 353 Y HA -0.166 4.386 4.550 0.003 0.000 0.282 353 Y C 2.522 178.287 175.900 -0.226 0.000 1.152 353 Y CA 1.958 59.967 58.100 -0.152 0.000 1.136 353 Y CB -1.399 37.053 38.460 -0.013 0.000 0.975 353 Y HN 0.328 nan 8.280 nan 0.000 0.498 354 K N 0.339 120.503 120.400 -0.394 0.000 1.973 354 K HA -0.150 4.172 4.320 0.003 0.000 0.212 354 K C -0.613 175.942 176.600 -0.075 0.000 1.047 354 K CA 1.803 57.843 56.287 -0.412 0.000 0.937 354 K CB -1.201 30.799 32.500 -0.834 0.000 0.721 354 K HN 0.186 nan 8.250 nan 0.000 0.440 355 P HA -0.152 nan 4.420 nan 0.000 0.216 355 P C 1.488 178.828 177.300 0.066 0.000 1.153 355 P CA 1.478 64.581 63.100 0.006 0.000 0.848 355 P CB 0.018 31.672 31.700 -0.076 0.000 0.787 356 L N -1.626 119.617 121.223 0.033 0.000 2.249 356 L HA 0.004 4.346 4.340 0.003 0.000 0.207 356 L C 2.650 179.619 176.870 0.164 0.000 1.090 356 L CA 0.975 55.858 54.840 0.072 0.000 0.802 356 L CB -0.500 41.560 42.059 0.002 0.000 0.947 356 L HN 0.065 nan 8.230 nan 0.000 0.453 357 C N -1.036 118.366 119.300 0.169 0.000 2.654 357 C HA 0.099 4.560 4.460 0.003 0.000 0.288 357 C C 2.476 177.663 174.990 0.328 0.000 1.578 357 C CA -0.415 58.763 59.018 0.266 0.000 1.941 357 C CB -0.449 27.390 27.740 0.164 0.000 1.856 357 C HN 0.299 nan 8.230 nan 0.000 0.706 358 L N 0.694 122.042 121.223 0.210 0.000 2.127 358 L HA -0.199 4.143 4.340 0.003 0.000 0.211 358 L C 2.523 179.432 176.870 0.065 0.000 1.089 358 L CA 1.546 56.466 54.840 0.133 0.000 0.757 358 L CB -0.744 41.332 42.059 0.027 0.000 0.899 358 L HN 0.603 nan 8.230 nan 0.000 0.434 359 H N -1.225 117.948 119.070 0.173 0.000 2.368 359 H HA 0.113 4.670 4.556 0.003 0.000 0.311 359 H C 2.154 177.597 175.328 0.192 0.000 1.042 359 H CA 1.075 57.216 56.048 0.155 0.000 1.377 359 H CB -0.381 29.427 29.762 0.076 0.000 1.473 359 H HN 0.169 nan 8.280 nan 0.000 0.593 360 G N 0.159 109.152 108.800 0.322 0.000 2.469 360 G HA2 -0.269 3.692 3.960 0.003 0.000 0.220 360 G HA3 -0.269 3.692 3.960 0.003 0.000 0.220 360 G C 1.558 176.666 174.900 0.347 0.000 1.136 360 G CA 0.857 46.117 45.100 0.267 0.000 0.759 360 G HN 0.296 nan 8.290 nan 0.000 0.562 361 F N 1.094 121.205 119.950 0.268 0.000 2.222 361 F HA 0.217 4.745 4.527 0.003 0.000 0.285 361 F C 2.339 178.387 175.800 0.413 0.000 1.068 361 F CA 1.017 59.225 58.000 0.347 0.000 1.265 361 F CB -0.171 39.036 39.000 0.345 0.000 1.087 361 F HN 0.110 nan 8.300 nan 0.000 0.511 362 N N 0.186 119.172 118.700 0.477 0.000 2.459 362 N HA -0.136 4.605 4.740 0.003 0.000 0.181 362 N C 0.941 176.633 175.510 0.304 0.000 1.046 362 N CA 0.874 54.158 53.050 0.391 0.000 0.904 362 N CB -0.120 38.647 38.487 0.465 0.000 0.964 362 N HN 0.200 nan 8.380 nan 0.000 0.444 363 D N -0.079 120.498 120.400 0.296 0.000 2.178 363 D HA -0.063 4.578 4.640 0.003 0.000 0.201 363 D C 1.637 178.108 176.300 0.285 0.000 0.980 363 D CA 0.857 55.029 54.000 0.286 0.000 0.842 363 D CB -0.160 40.839 40.800 0.332 0.000 0.948 363 D HN 0.107 nan 8.370 nan 0.000 0.472 364 S N 0.485 116.305 115.700 0.200 0.000 2.399 364 S HA -0.123 4.348 4.470 0.003 0.000 0.231 364 S C 1.339 175.980 174.600 0.068 0.000 1.022 364 S CA 0.770 59.040 58.200 0.116 0.000 0.983 364 S CB -0.055 63.033 63.200 -0.186 0.000 0.803 364 S HN 0.267 nan 8.310 nan 0.000 0.480 365 D N 1.021 121.440 120.400 0.032 0.000 2.264 365 D HA -0.003 4.639 4.640 0.003 0.000 0.208 365 D C 1.667 177.939 176.300 -0.046 0.000 0.966 365 D CA 0.434 54.430 54.000 -0.008 0.000 0.864 365 D CB -0.144 40.691 40.800 0.057 0.000 0.933 365 D HN 0.211 nan 8.370 nan 0.000 0.499 366 L N 0.048 121.245 121.223 -0.043 0.000 2.017 366 L HA -0.171 4.171 4.340 0.003 0.000 0.208 366 L C 2.064 178.812 176.870 -0.204 0.000 1.073 366 L CA 1.481 56.219 54.840 -0.170 0.000 0.745 366 L CB -1.040 40.863 42.059 -0.260 0.000 0.894 366 L HN 0.116 nan 8.230 nan 0.000 0.432 367 Y N -1.088 119.207 120.300 -0.008 0.000 2.293 367 Y HA -0.119 4.433 4.550 0.002 0.000 0.291 367 Y C 2.411 178.288 175.900 -0.038 0.000 1.137 367 Y CA 0.910 59.002 58.100 -0.013 0.000 1.202 367 Y CB -0.866 37.581 38.460 -0.022 0.000 0.990 367 Y HN 0.163 nan 8.280 nan 0.000 0.537 368 A N 0.552 123.412 122.820 0.067 0.000 1.898 368 A HA -0.170 4.152 4.320 0.003 0.000 0.216 368 A C 2.223 179.773 177.584 -0.056 0.000 1.181 368 A CA 1.487 53.513 52.037 -0.018 0.000 0.620 368 A CB -0.484 18.468 19.000 -0.081 0.000 0.819 368 A HN 0.392 nan 8.150 nan 0.000 0.442 369 R N -0.186 120.266 120.500 -0.080 0.000 2.070 369 R HA -0.112 4.230 4.340 0.003 0.000 0.233 369 R C 2.147 178.426 176.300 -0.035 0.000 1.137 369 R CA 1.615 57.657 56.100 -0.096 0.000 0.945 369 R CB -0.396 29.836 30.300 -0.113 0.000 0.845 369 R HN 0.652 nan 8.270 nan 0.000 0.430 370 E N 0.597 120.796 120.200 -0.002 0.000 2.118 370 E HA -0.185 4.166 4.350 0.003 0.000 0.195 370 E C 2.002 178.626 176.600 0.041 0.000 0.992 370 E CA 1.124 57.547 56.400 0.038 0.000 0.804 370 E CB -0.132 29.595 29.700 0.044 0.000 0.741 370 E HN 0.383 nan 8.360 nan 0.000 0.458 371 A N 0.695 123.535 122.820 0.033 0.000 2.070 371 A HA -0.132 4.189 4.320 0.003 0.000 0.220 371 A C 2.040 179.644 177.584 0.034 0.000 1.159 371 A CA 1.136 53.191 52.037 0.030 0.000 0.656 371 A CB -0.275 18.737 19.000 0.021 0.000 0.800 371 A HN 0.161 nan 8.150 nan 0.000 0.453 372 M N -1.146 118.477 119.600 0.038 0.000 2.476 372 M HA -0.063 4.419 4.480 0.003 0.000 0.262 372 M C 1.984 178.403 176.300 0.199 0.000 1.111 372 M CA 0.398 55.761 55.300 0.105 0.000 1.127 372 M CB -0.066 32.559 32.600 0.042 0.000 1.376 372 M HN 0.372 nan 8.290 nan 0.000 0.465 373 Q N 0.706 120.577 119.800 0.119 0.000 2.112 373 Q HA -0.194 4.148 4.340 0.003 0.000 0.206 373 Q C 1.268 177.387 176.000 0.198 0.000 0.987 373 Q CA 1.686 57.577 55.803 0.146 0.000 0.858 373 Q CB -0.942 27.856 28.738 0.100 0.000 0.905 373 Q HN 0.670 nan 8.270 nan 0.000 0.420 374 N N -0.281 118.515 118.700 0.160 0.000 2.289 374 N HA -0.128 4.614 4.740 0.003 0.000 0.184 374 N C 1.428 177.046 175.510 0.179 0.000 1.016 374 N CA 0.427 53.568 53.050 0.152 0.000 0.872 374 N CB -0.153 38.396 38.487 0.103 0.000 0.973 374 N HN 0.089 nan 8.380 nan 0.000 0.433 375 F N 0.149 120.082 119.950 -0.028 0.000 2.325 375 F HA -0.035 4.493 4.527 0.001 0.000 0.299 375 F C 1.019 176.598 175.800 -0.368 0.000 1.090 375 F CA 1.039 58.911 58.000 -0.214 0.000 1.392 375 F CB -0.067 38.736 39.000 -0.328 0.000 1.053 375 F HN 0.042 nan 8.300 nan 0.000 0.521 376 Y N -2.900 117.278 120.300 -0.203 0.000 2.524 376 Y HA -0.004 4.548 4.550 0.003 0.000 0.270 376 Y C 2.096 177.938 175.900 -0.097 0.000 1.094 376 Y CA 0.611 58.458 58.100 -0.421 0.000 1.276 376 Y CB -0.930 37.131 38.460 -0.666 0.000 1.130 376 Y HN 0.060 nan 8.280 nan 0.000 0.536 377 Y N 2.207 122.573 120.300 0.110 0.000 2.128 377 Y HA -0.300 4.252 4.550 0.003 0.000 0.284 377 Y C 1.947 177.911 175.900 0.107 0.000 1.154 377 Y CA 2.064 60.237 58.100 0.122 0.000 1.149 377 Y CB -0.203 38.303 38.460 0.076 0.000 0.976 377 Y HN 0.292 nan 8.280 nan 0.000 0.505 378 D N -1.222 119.197 120.400 0.032 0.000 2.352 378 D HA 0.108 4.750 4.640 0.003 0.000 0.232 378 D C 1.688 177.956 176.300 -0.052 0.000 1.055 378 D CA 0.909 54.891 54.000 -0.030 0.000 0.891 378 D CB -0.268 40.570 40.800 0.063 0.000 0.897 378 D HN 0.535 nan 8.370 nan 0.000 0.529 379 G N -0.725 108.064 108.800 -0.018 0.000 2.258 379 G HA2 -0.381 3.581 3.960 0.003 0.000 0.233 379 G HA3 -0.381 3.581 3.960 0.003 0.000 0.233 379 G C 1.323 176.195 174.900 -0.047 0.000 1.006 379 G CA 0.475 45.621 45.100 0.076 0.000 0.620 379 G HN 0.354 nan 8.290 nan 0.000 0.511 380 T N 1.105 115.533 114.554 -0.211 0.000 2.570 380 T HA -0.068 4.284 4.350 0.003 0.000 0.266 380 T C 2.579 176.824 174.700 -0.758 0.000 1.071 380 T CA 2.762 64.631 62.100 -0.384 0.000 1.172 380 T CB -1.019 67.621 68.868 -0.380 0.000 0.864 380 T HN 1.219 nan 8.240 nan 0.000 0.421 381 G N 0.057 107.975 108.800 -1.469 0.000 2.469 381 G HA2 -0.239 3.723 3.960 0.003 0.000 0.220 381 G HA3 -0.239 3.723 3.960 0.003 0.000 0.220 381 G C 1.243 175.533 174.900 -1.017 0.000 1.136 381 G CA 0.782 44.511 45.100 -2.285 0.000 0.759 381 G HN 0.653 nan 8.290 nan 0.000 0.562 382 W N 0.570 121.730 121.300 -0.233 0.000 2.468 382 W HA 0.117 4.778 4.660 0.002 0.000 0.262 382 W C 1.790 178.335 176.519 0.044 0.000 1.241 382 W CA 0.531 57.928 57.345 0.086 0.000 1.232 382 W CB 0.256 29.783 29.460 0.113 0.000 1.124 382 W HN 0.155 nan 8.180 nan 0.000 0.597 383 D N -1.557 118.891 120.400 0.080 0.000 2.597 383 D HA -0.061 4.581 4.640 0.003 0.000 0.261 383 D C 1.243 177.550 176.300 0.011 0.000 1.023 383 D CA 0.914 54.951 54.000 0.062 0.000 0.927 383 D CB -0.463 40.352 40.800 0.026 0.000 1.168 383 D HN -0.048 nan 8.370 nan 0.000 0.491 384 D N 1.267 121.610 120.400 -0.095 0.000 2.350 384 D HA -0.010 4.632 4.640 0.003 0.000 0.213 384 D C 0.434 176.808 176.300 0.125 0.000 1.031 384 D CA 0.129 54.127 54.000 -0.003 0.000 0.861 384 D CB -0.021 40.781 40.800 0.003 0.000 0.926 384 D HN 0.474 nan 8.370 nan 0.000 0.520 385 E N 0.875 121.122 120.200 0.078 0.000 2.437 385 E HA -0.016 4.335 4.350 0.003 0.000 0.263 385 E C -0.310 176.384 176.600 0.157 0.000 1.030 385 E CA 0.207 56.748 56.400 0.235 0.000 0.934 385 E CB 0.417 30.242 29.700 0.209 0.000 0.943 385 E HN 0.053 nan 8.360 nan 0.000 0.444 386 Q N 3.087 122.962 119.800 0.124 0.000 2.571 386 Q HA 0.290 4.632 4.340 0.003 0.000 0.243 386 Q C -0.509 175.539 176.000 0.079 0.000 1.055 386 Q CA -0.338 55.517 55.803 0.086 0.000 0.815 386 Q CB 0.941 29.712 28.738 0.054 0.000 1.151 386 Q HN 0.496 nan 8.270 nan 0.000 0.519 387 L N 1.607 122.890 121.223 0.099 0.000 2.464 387 L HA 0.439 4.781 4.340 0.003 0.000 0.264 387 L C 0.632 177.547 176.870 0.076 0.000 1.199 387 L CA -0.508 54.386 54.840 0.091 0.000 0.818 387 L CB 0.314 42.442 42.059 0.114 0.000 1.102 387 L HN 0.261 nan 8.230 nan 0.000 0.473 388 V N -1.694 118.262 119.914 0.070 0.000 3.139 388 V HA 0.620 4.741 4.120 0.003 0.000 0.310 388 V C 0.893 177.028 176.094 0.068 0.000 1.260 388 V CA -0.135 62.202 62.300 0.061 0.000 1.064 388 V CB 0.924 32.777 31.823 0.050 0.000 1.160 388 V HN 0.796 nan 8.190 nan 0.000 0.470 389 A N 0.398 123.251 122.820 0.056 0.000 1.927 389 A HA -0.184 4.138 4.320 0.003 0.000 0.220 389 A C 2.135 179.762 177.584 0.073 0.000 1.185 389 A CA 3.386 55.453 52.037 0.050 0.000 0.639 389 A CB -1.608 17.409 19.000 0.028 0.000 0.820 389 A HN 1.607 nan 8.150 nan 0.000 0.451 390 T N -2.693 111.921 114.554 0.099 0.000 3.007 390 T HA -0.072 4.280 4.350 0.003 0.000 0.270 390 T C 0.810 175.620 174.700 0.183 0.000 1.107 390 T CA 1.230 63.431 62.100 0.167 0.000 1.118 390 T CB -0.327 68.644 68.868 0.172 0.000 0.889 390 T HN 0.396 nan 8.240 nan 0.000 0.506 391 D N 0.666 121.144 120.400 0.130 0.000 2.338 391 D HA 0.172 4.814 4.640 0.003 0.000 0.239 391 D C 1.515 177.905 176.300 0.151 0.000 1.095 391 D CA -0.043 54.031 54.000 0.123 0.000 0.888 391 D CB -0.109 40.746 40.800 0.092 0.000 0.899 391 D HN 0.479 nan 8.370 nan 0.000 0.525 392 I N -0.045 120.627 120.570 0.169 0.000 2.614 392 I HA -0.234 3.938 4.170 0.003 0.000 0.258 392 I C 1.816 178.072 176.117 0.232 0.000 1.189 392 I CA 0.806 62.208 61.300 0.170 0.000 1.462 392 I CB 0.275 38.354 38.000 0.131 0.000 1.092 392 I HN -0.180 nan 8.210 nan 0.000 0.442 393 S N 1.965 117.847 115.700 0.304 0.000 2.336 393 S HA -0.036 4.435 4.470 0.003 0.000 0.214 393 S C -0.445 174.412 174.600 0.429 0.000 1.032 393 S CA 1.641 60.071 58.200 0.383 0.000 1.001 393 S CB -1.429 62.024 63.200 0.422 0.000 0.953 393 S HN 0.433 nan 8.310 nan 0.000 0.430 394 P HA -0.063 nan 4.420 nan 0.000 0.216 394 P C 1.376 178.791 177.300 0.192 0.000 1.150 394 P CA 1.114 64.425 63.100 0.351 0.000 0.837 394 P CB -0.236 31.506 31.700 0.070 0.000 0.786 395 I N -0.155 120.477 120.570 0.102 0.000 2.226 395 I HA -0.203 3.969 4.170 0.003 0.000 0.245 395 I C 2.338 178.494 176.117 0.064 0.000 1.100 395 I CA 1.818 63.130 61.300 0.020 0.000 1.374 395 I CB -1.275 36.802 38.000 0.128 0.000 1.057 395 I HN -0.006 nan 8.210 nan 0.000 0.413 396 T N 0.513 115.157 114.554 0.151 0.000 2.788 396 T HA -0.228 4.123 4.350 0.003 0.000 0.268 396 T C 1.514 176.305 174.700 0.153 0.000 1.044 396 T CA 1.411 63.604 62.100 0.154 0.000 1.139 396 T CB -0.360 68.617 68.868 0.181 0.000 0.867 396 T HN 0.599 nan 8.240 nan 0.000 0.454 397 W N 2.452 123.757 121.300 0.009 0.000 2.381 397 W HA -0.089 4.572 4.660 0.002 0.000 0.301 397 W C 1.940 178.413 176.519 -0.077 0.000 1.205 397 W CA 0.597 57.925 57.345 -0.027 0.000 1.285 397 W CB -0.319 29.141 29.460 0.000 0.000 1.133 397 W HN 0.167 nan 8.180 nan 0.000 0.521 398 R N 0.661 120.792 120.500 -0.614 0.000 2.081 398 R HA -0.147 4.195 4.340 0.003 0.000 0.235 398 R C 2.388 178.430 176.300 -0.430 0.000 1.131 398 R CA 1.888 57.370 56.100 -1.031 0.000 0.960 398 R CB -0.399 29.164 30.300 -1.227 0.000 0.856 398 R HN 0.176 nan 8.270 nan 0.000 0.436 399 K N 0.703 121.014 120.400 -0.147 0.000 2.026 399 K HA -0.148 4.174 4.320 0.003 0.000 0.208 399 K C 2.197 178.791 176.600 -0.009 0.000 1.048 399 K CA 1.506 57.803 56.287 0.016 0.000 0.929 399 K CB -0.320 32.235 32.500 0.092 0.000 0.713 399 K HN 0.133 nan 8.250 nan 0.000 0.439 400 L N -0.801 120.419 121.223 -0.004 0.000 2.141 400 L HA 0.037 4.378 4.340 0.003 0.000 0.209 400 L C 2.252 179.128 176.870 0.010 0.000 1.094 400 L CA 1.752 56.656 54.840 0.107 0.000 0.763 400 L CB -0.776 41.382 42.059 0.164 0.000 0.908 400 L HN -0.038 nan 8.230 nan 0.000 0.437 401 A N -0.092 122.554 122.820 -0.290 0.000 1.930 401 A HA -0.106 4.216 4.320 0.003 0.000 0.217 401 A C 2.403 179.829 177.584 -0.263 0.000 1.175 401 A CA 1.787 53.571 52.037 -0.422 0.000 0.627 401 A CB -0.950 17.635 19.000 -0.692 0.000 0.815 401 A HN 0.558 nan 8.150 nan 0.000 0.443 402 S N -0.442 115.209 115.700 -0.080 0.000 2.383 402 S HA -0.124 4.348 4.470 0.003 0.000 0.227 402 S C 2.054 176.600 174.600 -0.090 0.000 1.026 402 S CA 1.357 59.562 58.200 0.008 0.000 0.981 402 S CB -0.248 62.999 63.200 0.079 0.000 0.818 402 S HN 0.609 nan 8.310 nan 0.000 0.472 403 R N -0.696 119.725 120.500 -0.132 0.000 2.093 403 R HA 0.008 4.350 4.340 0.003 0.000 0.224 403 R C 1.091 177.052 176.300 -0.566 0.000 1.101 403 R CA 1.098 56.997 56.100 -0.336 0.000 0.979 403 R CB -0.074 30.017 30.300 -0.349 0.000 0.877 403 R HN 0.457 nan 8.270 nan 0.000 0.441 404 W N 1.159 122.408 121.300 -0.085 0.000 3.008 404 W HA 0.141 4.802 4.660 0.002 0.000 0.355 404 W C -0.035 176.439 176.519 -0.075 0.000 1.095 404 W CA -0.933 56.378 57.345 -0.057 0.000 1.738 404 W CB -0.108 29.339 29.460 -0.022 0.000 1.091 404 W HN 0.051 nan 8.180 nan 0.000 0.574 405 N N 0.677 119.322 118.700 -0.092 0.000 2.416 405 N HA 0.042 4.783 4.740 0.003 0.000 0.246 405 N C 0.720 176.295 175.510 0.108 0.000 1.260 405 N CA 0.001 52.964 53.050 -0.145 0.000 0.897 405 N CB 0.595 38.529 38.487 -0.922 0.000 1.110 405 N HN 0.045 nan 8.380 nan 0.000 0.439 406 R N 0.360 121.007 120.500 0.245 0.000 2.334 406 R HA 0.271 4.613 4.340 0.003 0.000 0.220 406 R C 0.041 176.414 176.300 0.121 0.000 0.917 406 R CA 0.042 56.189 56.100 0.078 0.000 1.073 406 R CB -0.105 30.094 30.300 -0.169 0.000 1.056 406 R HN 0.801 nan 8.270 nan 0.000 0.506 407 G N 0.745 109.661 108.800 0.193 0.000 2.368 407 G HA2 0.133 4.094 3.960 0.003 0.000 0.303 407 G HA3 0.133 4.094 3.960 0.003 0.000 0.303 407 G C -1.381 173.698 174.900 0.298 0.000 1.590 407 G CA -0.986 44.230 45.100 0.194 0.000 0.938 407 G HN 0.023 nan 8.290 nan 0.000 0.675 408 I N 1.823 122.530 120.570 0.228 0.000 2.330 408 I HA 0.531 4.703 4.170 0.003 0.000 0.289 408 I C 1.048 177.232 176.117 0.112 0.000 1.001 408 I CA -0.732 60.696 61.300 0.215 0.000 1.193 408 I CB 1.684 39.786 38.000 0.170 0.000 1.345 408 I HN 0.821 nan 8.210 nan 0.000 0.461 409 A N 7.202 130.078 122.820 0.093 0.000 2.498 409 A HA 0.234 4.556 4.320 0.003 0.000 0.239 409 A C 0.109 177.680 177.584 -0.022 0.000 1.068 409 A CA 0.065 52.125 52.037 0.038 0.000 0.766 409 A CB 0.146 19.180 19.000 0.057 0.000 1.003 409 A HN 0.714 nan 8.150 nan 0.000 0.497 410 K N 2.117 122.442 120.400 -0.125 0.000 2.087 410 K HA 0.417 4.739 4.320 0.003 0.000 0.255 410 K C -2.538 173.698 176.600 -0.606 0.000 0.988 410 K CA -1.577 54.562 56.287 -0.246 0.000 0.915 410 K CB 0.388 32.782 32.500 -0.177 0.000 1.043 410 K HN 0.430 nan 8.250 nan 0.000 0.457 411 P HA -0.037 nan 4.420 nan 0.000 0.267 411 P C -0.339 176.320 177.300 -1.069 0.000 1.200 411 P CA -0.093 62.051 63.100 -1.594 0.000 0.772 411 P CB 0.450 31.712 31.700 -0.731 0.000 0.855 412 G N 2.870 110.897 108.800 -1.288 0.000 2.432 412 G HA2 0.275 4.237 3.960 0.003 0.000 0.239 412 G HA3 0.275 4.237 3.960 0.003 0.000 0.239 412 G C -0.393 174.344 174.900 -0.271 0.000 1.291 412 G CA -0.350 44.444 45.100 -0.511 0.000 0.863 412 G HN 0.315 nan 8.290 nan 0.000 0.560 413 R N 0.997 121.400 120.500 -0.162 0.000 2.502 413 R HA 0.478 4.819 4.340 0.003 0.000 0.298 413 R C 0.521 176.790 176.300 -0.052 0.000 1.018 413 R CA -0.322 55.722 56.100 -0.093 0.000 0.899 413 R CB 1.281 31.526 30.300 -0.092 0.000 1.181 413 R HN 1.376 nan 8.270 nan 0.000 0.444 414 G N 0.977 109.762 108.800 -0.026 0.000 2.176 414 G HA2 -0.272 3.689 3.960 0.003 0.000 0.252 414 G HA3 -0.272 3.689 3.960 0.003 0.000 0.252 414 G C -0.018 174.877 174.900 -0.008 0.000 1.024 414 G CA 0.545 45.636 45.100 -0.014 0.000 0.755 414 G HN 0.647 nan 8.290 nan 0.000 0.507 415 V N -4.339 115.575 119.914 0.000 0.000 3.182 415 V HA 0.973 5.095 4.120 0.003 0.000 0.308 415 V C 0.587 176.705 176.094 0.040 0.000 1.240 415 V CA -0.793 61.514 62.300 0.013 0.000 1.063 415 V CB 1.288 33.113 31.823 0.003 0.000 1.076 415 V HN 1.857 nan 8.190 nan 0.000 0.446 416 A N 0.364 123.212 122.820 0.047 0.000 2.498 416 A HA 0.561 4.883 4.320 0.003 0.000 0.239 416 A C 1.551 179.198 177.584 0.105 0.000 1.068 416 A CA 0.845 52.919 52.037 0.062 0.000 0.766 416 A CB -0.559 18.471 19.000 0.048 0.000 1.003 416 A HN 2.901 nan 8.150 nan 0.000 0.497 417 G N 0.596 109.466 108.800 0.116 0.000 2.225 417 G HA2 -0.071 3.891 3.960 0.003 0.000 0.254 417 G HA3 -0.071 3.891 3.960 0.003 0.000 0.254 417 G C 1.273 176.342 174.900 0.282 0.000 0.988 417 G CA 1.153 46.366 45.100 0.189 0.000 0.625 417 G HN 1.969 nan 8.290 nan 0.000 0.527 418 A N -0.700 122.232 122.820 0.185 0.000 1.933 418 A HA 0.476 4.798 4.320 0.003 0.000 0.218 418 A C 1.215 178.888 177.584 0.148 0.000 1.175 418 A CA 2.049 54.171 52.037 0.140 0.000 0.628 418 A CB 0.069 19.096 19.000 0.044 0.000 0.814 418 A HN 1.186 nan 8.150 nan 0.000 0.444 419 V N -0.037 119.947 119.914 0.118 0.000 2.531 419 V HA 0.217 4.339 4.120 0.003 0.000 0.301 419 V C 0.364 176.507 176.094 0.081 0.000 1.034 419 V CA -0.670 61.690 62.300 0.100 0.000 0.865 419 V CB 1.758 33.627 31.823 0.076 0.000 0.995 419 V HN 0.434 nan 8.190 nan 0.000 0.424 420 K N 1.674 122.118 120.400 0.072 0.000 2.361 420 K HA 0.046 4.368 4.320 0.003 0.000 0.196 420 K C 0.231 176.802 176.600 -0.049 0.000 1.039 420 K CA 0.722 57.016 56.287 0.012 0.000 1.001 420 K CB 0.228 32.730 32.500 0.003 0.000 0.795 420 K HN 0.849 nan 8.250 nan 0.000 0.495 421 D N 1.161 121.572 120.400 0.017 0.000 2.892 421 D HA -0.021 4.621 4.640 0.003 0.000 0.291 421 D C 0.081 176.498 176.300 0.195 0.000 1.341 421 D CA -0.395 53.638 54.000 0.054 0.000 0.844 421 D CB -0.203 40.732 40.800 0.225 0.000 1.093 421 D HN -0.052 nan 8.370 nan 0.000 0.480 422 T N -2.886 111.726 114.554 0.096 0.000 2.828 422 T HA 0.198 4.550 4.350 0.003 0.000 0.290 422 T C 1.571 176.418 174.700 0.245 0.000 1.019 422 T CA -0.011 62.175 62.100 0.145 0.000 1.031 422 T CB 1.505 70.421 68.868 0.079 0.000 1.001 422 T HN 0.080 nan 8.240 nan 0.000 0.531 423 S N 1.340 117.167 115.700 0.212 0.000 2.447 423 S HA -0.058 4.414 4.470 0.003 0.000 0.233 423 S C 1.941 176.644 174.600 0.171 0.000 1.006 423 S CA 0.426 58.759 58.200 0.222 0.000 0.957 423 S CB -0.822 62.449 63.200 0.117 0.000 0.773 423 S HN 0.652 nan 8.310 nan 0.000 0.507 424 L N 0.482 121.770 121.223 0.109 0.000 2.072 424 L HA 0.080 4.421 4.340 0.003 0.000 0.205 424 L C 2.538 179.435 176.870 0.046 0.000 1.079 424 L CA 1.173 56.055 54.840 0.069 0.000 0.752 424 L CB -0.410 41.678 42.059 0.048 0.000 0.906 424 L HN 0.315 nan 8.230 nan 0.000 0.436 425 I N -1.163 119.411 120.570 0.006 0.000 2.315 425 I HA -0.298 3.873 4.170 0.003 0.000 0.248 425 I C 2.212 178.251 176.117 -0.129 0.000 1.117 425 I CA 1.452 62.694 61.300 -0.097 0.000 1.404 425 I CB -0.198 37.684 38.000 -0.196 0.000 1.071 425 I HN 0.107 nan 8.210 nan 0.000 0.419 426 F N 1.029 120.985 119.950 0.010 0.000 2.234 426 F HA -0.180 4.348 4.527 0.002 0.000 0.299 426 F C 2.583 178.384 175.800 0.002 0.000 1.087 426 F CA 1.273 59.275 58.000 0.004 0.000 1.340 426 F CB -0.241 38.761 39.000 0.004 0.000 1.031 426 F HN -0.057 nan 8.300 nan 0.000 0.500 427 K N 0.603 121.106 120.400 0.173 0.000 2.026 427 K HA -0.226 4.096 4.320 0.003 0.000 0.208 427 K C 1.939 178.575 176.600 0.060 0.000 1.048 427 K CA 1.727 58.074 56.287 0.099 0.000 0.929 427 K CB -0.240 32.303 32.500 0.072 0.000 0.713 427 K HN 0.313 nan 8.250 nan 0.000 0.439 428 Q N -0.194 119.628 119.800 0.036 0.000 2.084 428 Q HA -0.126 4.216 4.340 0.003 0.000 0.202 428 Q C 2.065 178.069 176.000 0.007 0.000 0.978 428 Q CA 2.191 58.003 55.803 0.014 0.000 0.844 428 Q CB -0.163 28.575 28.738 -0.000 0.000 0.898 428 Q HN 0.402 nan 8.270 nan 0.000 0.426 429 T N 0.992 115.545 114.554 -0.002 0.000 2.746 429 T HA -0.135 4.216 4.350 0.003 0.000 0.267 429 T C 1.965 176.679 174.700 0.023 0.000 1.039 429 T CA 1.187 63.281 62.100 -0.010 0.000 1.142 429 T CB -0.306 68.538 68.868 -0.040 0.000 0.866 429 T HN 0.397 nan 8.240 nan 0.000 0.444 430 A N 1.976 124.831 122.820 0.059 0.000 1.972 430 A HA -0.135 4.187 4.320 0.003 0.000 0.219 430 A C 1.903 179.504 177.584 0.028 0.000 1.169 430 A CA 1.544 53.613 52.037 0.054 0.000 0.635 430 A CB -0.521 18.520 19.000 0.068 0.000 0.810 430 A HN 0.324 nan 8.150 nan 0.000 0.446 431 D N -1.329 119.084 120.400 0.023 0.000 2.363 431 D HA 0.246 4.888 4.640 0.003 0.000 0.226 431 D C 1.380 177.683 176.300 0.005 0.000 1.020 431 D CA 1.170 55.177 54.000 0.012 0.000 0.892 431 D CB -0.029 40.778 40.800 0.011 0.000 0.900 431 D HN 0.625 nan 8.370 nan 0.000 0.531 432 G N 0.659 109.460 108.800 0.001 0.000 2.157 432 G HA2 -0.288 3.674 3.960 0.003 0.000 0.239 432 G HA3 -0.288 3.674 3.960 0.003 0.000 0.239 432 G C 0.225 175.119 174.900 -0.011 0.000 0.982 432 G CA -0.304 44.791 45.100 -0.008 0.000 0.650 432 G HN 0.311 nan 8.290 nan 0.000 0.527 433 K N 1.056 121.452 120.400 -0.007 0.000 2.276 433 K HA 0.476 4.797 4.320 0.003 0.000 0.285 433 K C 0.934 177.529 176.600 -0.008 0.000 1.062 433 K CA -0.499 55.787 56.287 -0.001 0.000 0.918 433 K CB 0.939 33.442 32.500 0.005 0.000 1.055 433 K HN 0.282 nan 8.250 nan 0.000 0.477 434 R N 2.415 122.919 120.500 0.006 0.000 2.577 434 R HA 0.204 4.546 4.340 0.003 0.000 0.269 434 R C -2.103 174.254 176.300 0.094 0.000 1.084 434 R CA -1.667 54.436 56.100 0.004 0.000 1.163 434 R CB -0.091 30.219 30.300 0.016 0.000 1.100 434 R HN 0.382 nan 8.270 nan 0.000 0.547 435 P HA 0.059 nan 4.420 nan 0.000 0.266 435 P C -0.499 176.932 177.300 0.218 0.000 1.195 435 P CA 0.190 63.401 63.100 0.185 0.000 0.768 435 P CB 0.859 32.708 31.700 0.248 0.000 0.838 436 G N 0.148 109.021 108.800 0.122 0.000 3.243 436 G HA2 0.360 4.322 3.960 0.003 0.000 0.248 436 G HA3 0.360 4.322 3.960 0.003 0.000 0.248 436 G C -1.150 173.834 174.900 0.140 0.000 1.267 436 G CA -0.106 45.062 45.100 0.112 0.000 0.906 436 G HN 0.458 nan 8.290 nan 0.000 0.592 437 Y N -0.337 119.955 120.300 -0.014 0.000 3.012 437 Y HA 0.450 5.002 4.550 0.003 0.000 0.236 437 Y C 0.746 176.640 175.900 -0.009 0.000 1.017 437 Y CA 0.217 58.304 58.100 -0.022 0.000 1.364 437 Y CB 0.317 38.759 38.460 -0.031 0.000 1.491 437 Y HN 0.239 nan 8.280 nan 0.000 0.435 438 K N 2.315 122.646 120.400 -0.116 0.000 2.349 438 K HA 0.364 4.686 4.320 0.003 0.000 0.288 438 K C -0.637 175.897 176.600 -0.111 0.000 1.058 438 K CA -0.367 55.799 56.287 -0.201 0.000 0.953 438 K CB 1.610 34.084 32.500 -0.043 0.000 0.997 438 K HN -0.025 nan 8.250 nan 0.000 0.477 439 V N 3.435 123.270 119.914 -0.131 0.000 2.540 439 V HA -0.054 4.067 4.120 0.003 0.000 0.297 439 V C 0.762 176.827 176.094 -0.049 0.000 1.024 439 V CA 0.133 62.391 62.300 -0.070 0.000 1.105 439 V CB 0.442 32.230 31.823 -0.059 0.000 0.938 439 V HN 0.738 nan 8.190 nan 0.000 0.482 440 E N 4.094 124.273 120.200 -0.035 0.000 2.360 440 E HA 0.167 4.519 4.350 0.003 0.000 0.269 440 E C -0.241 176.323 176.600 -0.059 0.000 1.022 440 E CA -0.303 56.075 56.400 -0.037 0.000 0.887 440 E CB 0.643 30.326 29.700 -0.027 0.000 0.990 440 E HN 0.676 nan 8.360 nan 0.000 0.426 441 Q N 3.295 123.052 119.800 -0.073 0.000 2.205 441 Q HA 0.510 4.851 4.340 0.003 0.000 0.249 441 Q C 0.288 176.199 176.000 -0.148 0.000 0.948 441 Q CA -0.413 55.321 55.803 -0.115 0.000 0.895 441 Q CB 1.499 30.175 28.738 -0.104 0.000 1.249 441 Q HN 0.679 nan 8.270 nan 0.000 0.458 442 I N 0.000 120.428 120.570 -0.237 0.000 2.984 442 I HA 0.000 4.172 4.170 0.003 0.000 0.288 442 I CA 0.000 61.124 61.300 -0.293 0.000 1.566 442 I CB 0.000 37.885 38.000 -0.192 0.000 1.214 442 I HN 0.000 nan 8.210 nan 0.000 0.494