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 1z01_1_D 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 0.000 176.133 176.117 0.026 0.000 1.063 16 I CA 0.000 61.319 61.300 0.031 0.000 1.566 16 I CB 0.000 38.021 38.000 0.035 0.000 1.214 17 S N 2.802 118.519 115.700 0.027 0.000 2.580 17 S HA 0.210 4.680 4.470 0.000 0.000 0.274 17 S C 0.729 175.346 174.600 0.028 0.000 1.329 17 S CA -0.164 58.050 58.200 0.024 0.000 1.036 17 S CB 0.908 64.121 63.200 0.022 0.000 0.919 17 S HN 0.550 nan 8.310 nan 0.000 0.515 18 D N 3.135 123.549 120.400 0.023 0.000 2.363 18 D HA 0.117 4.757 4.640 0.000 0.000 0.220 18 D C 1.533 177.849 176.300 0.027 0.000 0.994 18 D CA 0.786 54.800 54.000 0.024 0.000 0.890 18 D CB -0.169 40.642 40.800 0.019 0.000 0.906 18 D HN 0.565 nan 8.370 nan 0.000 0.530 19 A N 0.912 123.747 122.820 0.026 0.000 2.238 19 A HA -0.009 4.311 4.320 0.000 0.000 0.208 19 A C 1.062 178.667 177.584 0.036 0.000 1.177 19 A CA -0.214 51.840 52.037 0.028 0.000 0.804 19 A CB -0.391 18.623 19.000 0.023 0.000 0.823 19 A HN 0.215 nan 8.150 nan 0.000 0.482 20 R N -1.362 119.163 120.500 0.043 0.000 2.641 20 R HA 0.562 4.902 4.340 0.000 0.000 0.269 20 R C 0.901 177.240 176.300 0.064 0.000 1.074 20 R CA 0.277 56.411 56.100 0.056 0.000 1.133 20 R CB 0.595 30.933 30.300 0.064 0.000 1.029 20 R HN -0.038 nan 8.270 nan 0.000 0.488 21 A N 2.649 125.516 122.820 0.078 0.000 1.968 21 A HA -0.185 4.135 4.320 0.000 0.000 0.217 21 A C 0.905 178.555 177.584 0.110 0.000 1.169 21 A CA 1.222 53.312 52.037 0.089 0.000 0.638 21 A CB -0.894 18.165 19.000 0.098 0.000 0.812 21 A HN 0.964 nan 8.150 nan 0.000 0.446 22 N N 1.422 120.203 118.700 0.134 0.000 3.178 22 N HA 0.066 4.806 4.740 0.000 0.000 0.300 22 N C -0.159 175.414 175.510 0.104 0.000 1.242 22 N CA -0.245 52.905 53.050 0.167 0.000 1.192 22 N CB -0.326 38.312 38.487 0.252 0.000 1.463 22 N HN 0.683 nan 8.380 nan 0.000 0.539 23 N N 0.202 118.942 118.700 0.068 0.000 2.347 23 N HA 0.108 4.849 4.740 0.000 0.000 0.253 23 N C 1.057 176.571 175.510 0.007 0.000 1.274 23 N CA -0.484 52.589 53.050 0.037 0.000 0.941 23 N CB 0.687 39.192 38.487 0.030 0.000 1.200 23 N HN 0.235 nan 8.380 nan 0.000 0.514 24 A N 0.621 123.440 122.820 -0.002 0.000 1.884 24 A HA -0.271 4.049 4.320 0.000 0.000 0.219 24 A C 2.182 179.734 177.584 -0.053 0.000 1.197 24 A CA 1.833 53.855 52.037 -0.025 0.000 0.637 24 A CB -0.897 18.094 19.000 -0.014 0.000 0.827 24 A HN 0.851 nan 8.150 nan 0.000 0.450 25 K N -1.313 119.065 120.400 -0.036 0.000 2.057 25 K HA -0.136 4.184 4.320 0.000 0.000 0.207 25 K C 2.083 178.640 176.600 -0.071 0.000 1.049 25 K CA 1.820 58.081 56.287 -0.043 0.000 0.931 25 K CB -0.336 32.153 32.500 -0.018 0.000 0.714 25 K HN 0.523 nan 8.250 nan 0.000 0.440 26 T N 1.440 115.961 114.554 -0.056 0.000 2.777 26 T HA -0.128 4.222 4.350 0.000 0.000 0.266 26 T C 1.803 176.316 174.700 -0.311 0.000 1.040 26 T CA 1.234 63.298 62.100 -0.060 0.000 1.141 26 T CB -0.082 68.819 68.868 0.055 0.000 0.868 26 T HN 0.378 nan 8.240 nan 0.000 0.444 27 Q N 1.150 120.722 119.800 -0.380 0.000 2.124 27 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 27 Q C 2.647 178.247 176.000 -0.667 0.000 0.977 27 Q CA 1.608 56.937 55.803 -0.790 0.000 0.850 27 Q CB -0.340 28.220 28.738 -0.297 0.000 0.901 27 Q HN 0.643 nan 8.270 nan 0.000 0.429 28 S N 0.258 115.767 115.700 -0.318 0.000 2.500 28 S HA -0.140 4.330 4.470 0.000 0.000 0.239 28 S C 1.542 176.038 174.600 -0.174 0.000 0.989 28 S CA 0.766 58.849 58.200 -0.194 0.000 0.951 28 S CB -0.042 63.094 63.200 -0.107 0.000 0.759 28 S HN 0.344 nan 8.310 nan 0.000 0.523 29 Q N 0.063 119.726 119.800 -0.229 0.000 2.360 29 Q HA 0.122 4.462 4.340 0.000 0.000 0.202 29 Q C -0.283 175.722 176.000 0.008 0.000 0.915 29 Q CA 0.310 56.059 55.803 -0.089 0.000 0.943 29 Q CB 0.125 28.848 28.738 -0.025 0.000 1.064 29 Q HN 1.048 nan 8.270 nan 0.000 0.511 30 Y N -3.039 117.268 120.300 0.012 0.000 2.658 30 Y HA 0.412 4.962 4.550 0.000 0.000 0.273 30 Y C 1.024 176.956 175.900 0.053 0.000 0.992 30 Y CA -0.771 57.339 58.100 0.017 0.000 1.105 30 Y CB -0.453 37.989 38.460 -0.029 0.000 1.188 30 Y HN -0.184 nan 8.280 nan 0.000 0.616 31 Q N 2.388 122.247 119.800 0.098 0.000 2.079 31 Q HA 0.073 4.413 4.340 0.000 0.000 0.200 31 Q C -0.996 175.061 176.000 0.094 0.000 0.974 31 Q CA 1.766 57.610 55.803 0.069 0.000 0.840 31 Q CB -0.978 27.764 28.738 0.008 0.000 0.898 31 Q HN 0.369 nan 8.270 nan 0.000 0.430 32 P HA -0.164 nan 4.420 nan 0.000 0.216 32 P C 0.584 178.006 177.300 0.203 0.000 1.150 32 P CA 1.151 64.338 63.100 0.144 0.000 0.843 32 P CB -0.251 31.535 31.700 0.144 0.000 0.787 33 Y N 0.919 121.276 120.300 0.096 0.000 2.242 33 Y HA -0.147 4.403 4.550 0.000 0.000 0.291 33 Y C 1.950 177.685 175.900 -0.274 0.000 1.137 33 Y CA 1.623 59.734 58.100 0.019 0.000 1.181 33 Y CB -0.271 38.168 38.460 -0.034 0.000 0.989 33 Y HN -0.175 nan 8.280 nan 0.000 0.527 34 K N -0.308 120.007 120.400 -0.142 0.000 2.211 34 K HA -0.137 4.183 4.320 0.000 0.000 0.203 34 K C 0.997 177.343 176.600 -0.422 0.000 1.050 34 K CA 1.353 57.346 56.287 -0.489 0.000 0.945 34 K CB -0.040 32.337 32.500 -0.204 0.000 0.732 34 K HN 0.338 nan 8.250 nan 0.000 0.451 35 D N 0.261 120.540 120.400 -0.201 0.000 2.348 35 D HA -0.007 4.633 4.640 0.000 0.000 0.211 35 D C 0.610 176.847 176.300 -0.106 0.000 0.998 35 D CA 0.358 54.289 54.000 -0.114 0.000 0.873 35 D CB 0.317 41.105 40.800 -0.019 0.000 0.925 35 D HN 0.092 nan 8.370 nan 0.000 0.524 36 A N 0.438 123.127 122.820 -0.219 0.000 2.929 36 A HA 0.503 4.823 4.320 0.000 0.000 0.279 36 A C 1.871 179.363 177.584 -0.153 0.000 1.418 36 A CA 0.297 52.197 52.037 -0.227 0.000 1.035 36 A CB -0.359 18.303 19.000 -0.562 0.000 1.047 36 A HN 0.090 nan 8.150 nan 0.000 0.609 37 A N -0.418 122.338 122.820 -0.105 0.000 1.948 37 A HA -0.176 4.144 4.320 0.000 0.000 0.220 37 A C 1.554 179.177 177.584 0.064 0.000 1.177 37 A CA 1.409 53.402 52.037 -0.074 0.000 0.636 37 A CB -0.647 18.306 19.000 -0.079 0.000 0.815 37 A HN 0.800 nan 8.150 nan 0.000 0.449 38 W N -0.833 120.500 121.300 0.056 0.000 3.180 38 W HA 0.399 5.059 4.660 0.000 0.000 0.254 38 W C 1.267 177.743 176.519 -0.071 0.000 1.318 38 W CA 1.235 58.600 57.345 0.032 0.000 1.608 38 W CB -0.201 29.255 29.460 -0.006 0.000 1.124 38 W HN 0.706 nan 8.180 nan 0.000 0.694 39 G N -0.511 108.341 108.800 0.087 0.000 2.555 39 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 39 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 39 G C -1.100 173.648 174.900 -0.253 0.000 1.275 39 G CA -1.382 43.504 45.100 -0.357 0.000 0.871 39 G HN -0.062 nan 8.290 nan 0.000 0.603 40 F N 0.417 120.326 119.950 -0.068 0.000 2.371 40 F HA 0.578 5.105 4.527 0.000 0.000 0.363 40 F C 1.216 177.091 175.800 0.125 0.000 1.122 40 F CA -0.668 57.362 58.000 0.050 0.000 1.129 40 F CB 1.241 40.209 39.000 -0.054 0.000 1.173 40 F HN 0.549 nan 8.300 nan 0.000 0.489 41 I N 3.744 124.490 120.570 0.292 0.000 2.834 41 I HA 0.247 4.417 4.170 0.000 0.000 0.305 41 I C 0.088 176.219 176.117 0.022 0.000 1.008 41 I CA -0.251 61.123 61.300 0.123 0.000 1.273 41 I CB 0.797 38.814 38.000 0.028 0.000 1.432 41 I HN 0.821 nan 8.210 nan 0.000 0.557 42 N N 2.063 120.530 118.700 -0.389 0.000 2.862 42 N HA -0.180 4.560 4.740 0.000 0.000 0.246 42 N C -1.327 173.619 175.510 -0.940 0.000 1.111 42 N CA 0.200 52.700 53.050 -0.917 0.000 0.688 42 N CB -1.316 36.785 38.487 -0.644 0.000 1.018 42 N HN 0.572 nan 8.380 nan 0.000 0.556 43 H N -1.788 116.765 119.070 -0.861 0.000 2.985 43 H HA 0.474 5.030 4.556 0.000 0.000 0.360 43 H C -0.939 174.049 175.328 -0.566 0.000 1.221 43 H CA -0.433 55.338 56.048 -0.462 0.000 1.121 43 H CB 0.733 30.274 29.762 -0.367 0.000 1.854 43 H HN 0.142 nan 8.280 nan 0.000 0.551 44 W N 1.653 122.930 121.300 -0.038 0.000 2.315 44 W HA 0.425 5.085 4.660 0.000 0.000 0.316 44 W C -0.841 175.520 176.519 -0.264 0.000 1.211 44 W CA 0.048 57.397 57.345 0.007 0.000 1.201 44 W CB 0.484 29.974 29.460 0.050 0.000 1.184 44 W HN 0.381 nan 8.180 nan 0.000 0.544 45 Y N 3.024 123.481 120.300 0.262 0.000 2.524 45 Y HA 0.351 4.901 4.550 0.000 0.000 0.347 45 Y C -1.971 173.730 175.900 -0.331 0.000 1.005 45 Y CA -2.930 55.145 58.100 -0.041 0.000 1.025 45 Y CB 2.079 40.445 38.460 -0.156 0.000 1.275 45 Y HN 0.131 nan 8.280 nan 0.000 0.460 46 P HA 0.169 nan 4.420 nan 0.000 0.276 46 P C -0.505 176.116 177.300 -1.131 0.000 1.230 46 P CA 0.285 62.319 63.100 -1.777 0.000 0.776 46 P CB 1.947 31.727 31.700 -3.201 0.000 0.888 47 A N 4.636 127.038 122.820 -0.696 0.000 1.969 47 A HA 0.362 4.682 4.320 0.000 0.000 0.205 47 A C 0.721 178.328 177.584 0.040 0.000 1.364 47 A CA 0.821 52.752 52.037 -0.176 0.000 0.756 47 A CB 0.004 18.943 19.000 -0.102 0.000 0.988 47 A HN 0.522 nan 8.150 nan 0.000 0.490 48 L N -2.013 119.170 121.223 -0.067 0.000 2.568 48 L HA 0.475 4.815 4.340 0.000 0.000 0.257 48 L C -1.394 175.436 176.870 -0.066 0.000 1.024 48 L CA -0.853 54.005 54.840 0.030 0.000 0.854 48 L CB 2.007 44.086 42.059 0.033 0.000 1.460 48 L HN 0.291 nan 8.230 nan 0.000 0.409 49 F N -0.333 119.615 119.950 -0.004 0.000 2.371 49 F HA 0.184 4.711 4.527 0.000 0.000 0.329 49 F C 1.687 177.344 175.800 -0.237 0.000 1.107 49 F CA -0.046 57.849 58.000 -0.174 0.000 1.137 49 F CB 1.530 40.244 39.000 -0.478 0.000 1.214 49 F HN 0.520 nan 8.300 nan 0.000 0.536 50 T N -0.076 114.526 114.554 0.080 0.000 2.699 50 T HA -0.294 4.056 4.350 0.000 0.000 0.268 50 T C 1.718 176.455 174.700 0.062 0.000 1.036 50 T CA 2.265 64.402 62.100 0.061 0.000 1.147 50 T CB -0.650 68.275 68.868 0.095 0.000 0.862 50 T HN 0.709 nan 8.240 nan 0.000 0.446 51 H N 0.945 120.098 119.070 0.139 0.000 2.543 51 H HA 0.133 4.689 4.556 0.000 0.000 0.286 51 H C 1.627 177.014 175.328 0.098 0.000 1.037 51 H CA 1.052 57.153 56.048 0.089 0.000 1.250 51 H CB -0.471 29.316 29.762 0.042 0.000 1.373 51 H HN 0.418 nan 8.280 nan 0.000 0.580 52 E N -0.191 119.993 120.200 -0.026 0.000 2.489 52 E HA 0.147 4.497 4.350 0.000 0.000 0.193 52 E C -0.433 176.211 176.600 0.074 0.000 1.057 52 E CA 0.000 56.446 56.400 0.075 0.000 0.866 52 E CB 0.454 30.185 29.700 0.051 0.000 0.916 52 E HN 0.328 nan 8.360 nan 0.000 0.500 53 L N 1.571 122.833 121.223 0.065 0.000 2.529 53 L HA 0.227 4.567 4.340 0.000 0.000 0.260 53 L C -0.739 176.171 176.870 0.067 0.000 0.997 53 L CA -0.217 54.660 54.840 0.061 0.000 0.885 53 L CB 1.182 43.271 42.059 0.050 0.000 1.185 53 L HN -0.177 nan 8.230 nan 0.000 0.442 54 E N 1.165 121.405 120.200 0.067 0.000 2.359 54 E HA 0.222 4.572 4.350 0.000 0.000 0.255 54 E C -0.568 176.068 176.600 0.060 0.000 1.191 54 E CA -0.856 55.582 56.400 0.064 0.000 0.952 54 E CB 0.755 30.491 29.700 0.060 0.000 1.152 54 E HN 0.419 nan 8.360 nan 0.000 0.496 55 E N 1.083 121.316 120.200 0.057 0.000 2.558 55 E HA -0.149 4.202 4.350 0.000 0.000 0.255 55 E C -0.662 175.970 176.600 0.053 0.000 0.968 55 E CA 0.604 57.039 56.400 0.058 0.000 0.939 55 E CB -0.069 29.662 29.700 0.051 0.000 0.921 55 E HN 0.456 nan 8.360 nan 0.000 0.477 56 D N 1.578 122.015 120.400 0.061 0.000 3.046 56 D HA -0.237 4.403 4.640 0.000 0.000 0.210 56 D C -0.502 175.823 176.300 0.042 0.000 1.124 56 D CA 1.341 55.371 54.000 0.050 0.000 0.986 56 D CB -0.945 39.877 40.800 0.035 0.000 1.118 56 D HN 0.701 nan 8.370 nan 0.000 0.416 57 Q N 0.144 119.973 119.800 0.049 0.000 2.259 57 Q HA 0.469 4.810 4.340 0.000 0.000 0.249 57 Q C -0.752 175.276 176.000 0.047 0.000 0.914 57 Q CA -0.361 55.466 55.803 0.041 0.000 0.904 57 Q CB 1.319 30.084 28.738 0.044 0.000 1.213 57 Q HN 0.030 nan 8.270 nan 0.000 0.428 58 V N 3.362 123.296 119.914 0.035 0.000 2.604 58 V HA 0.403 4.523 4.120 0.000 0.000 0.305 58 V C -0.952 175.155 176.094 0.022 0.000 1.043 58 V CA -0.660 61.663 62.300 0.039 0.000 0.888 58 V CB 1.799 33.644 31.823 0.037 0.000 0.995 58 V HN 0.823 nan 8.190 nan 0.000 0.429 59 Q N 2.303 122.115 119.800 0.019 0.000 2.289 59 Q HA 0.693 5.033 4.340 0.000 0.000 0.270 59 Q C -0.484 175.497 176.000 -0.033 0.000 1.038 59 Q CA -0.129 55.669 55.803 -0.008 0.000 0.812 59 Q CB 2.229 30.965 28.738 -0.004 0.000 1.300 59 Q HN 0.932 nan 8.270 nan 0.000 0.427 60 G N 3.668 112.431 108.800 -0.061 0.000 2.356 60 G HA2 0.696 4.656 3.960 0.000 0.000 0.322 60 G HA3 0.696 4.656 3.960 0.000 0.000 0.322 60 G C -0.542 174.234 174.900 -0.207 0.000 1.125 60 G CA -0.471 44.573 45.100 -0.093 0.000 0.885 60 G HN 0.769 nan 8.290 nan 0.000 0.467 61 I N -1.660 118.747 120.570 -0.272 0.000 3.466 61 I HA 0.807 4.977 4.170 0.000 0.000 0.311 61 I C -1.233 174.680 176.117 -0.341 0.000 1.155 61 I CA -1.387 59.594 61.300 -0.531 0.000 0.959 61 I CB 2.526 40.114 38.000 -0.686 0.000 1.332 61 I HN 0.460 nan 8.210 nan 0.000 0.483 62 Q N 1.556 121.164 119.800 -0.320 0.000 2.280 62 Q HA 0.648 4.988 4.340 0.000 0.000 0.259 62 Q C -2.205 173.800 176.000 0.008 0.000 0.964 62 Q CA -0.481 55.259 55.803 -0.105 0.000 0.844 62 Q CB 2.642 31.357 28.738 -0.037 0.000 1.334 62 Q HN 0.723 nan 8.270 nan 0.000 0.423 63 I N 2.496 123.015 120.570 -0.086 0.000 2.533 63 I HA 0.320 4.490 4.170 0.000 0.000 0.290 63 I C -0.058 175.941 176.117 -0.197 0.000 1.056 63 I CA -0.869 60.329 61.300 -0.170 0.000 1.057 63 I CB 2.109 39.936 38.000 -0.288 0.000 1.240 63 I HN 0.906 nan 8.210 nan 0.000 0.423 64 C N 5.059 124.238 119.300 -0.202 0.000 4.356 64 C HA -0.160 4.300 4.460 0.000 0.000 0.296 64 C C 1.601 176.658 174.990 0.111 0.000 1.424 64 C CA 0.754 59.721 59.018 -0.085 0.000 2.000 64 C CB -2.436 25.209 27.740 -0.159 0.000 1.262 64 C HN 1.350 nan 8.230 nan 0.000 0.789 65 G N -1.789 107.133 108.800 0.203 0.000 2.184 65 G HA2 -0.233 3.727 3.960 0.000 0.000 0.264 65 G HA3 -0.233 3.727 3.960 0.000 0.000 0.264 65 G C -0.000 174.939 174.900 0.065 0.000 0.975 65 G CA 0.358 45.635 45.100 0.294 0.000 0.642 65 G HN 1.384 nan 8.290 nan 0.000 0.536 66 V N 3.372 123.272 119.914 -0.024 0.000 2.385 66 V HA 0.434 4.554 4.120 0.000 0.000 0.269 66 V C -1.405 174.624 176.094 -0.108 0.000 1.043 66 V CA -1.417 60.834 62.300 -0.082 0.000 0.906 66 V CB 1.387 33.112 31.823 -0.163 0.000 0.995 66 V HN 0.236 nan 8.190 nan 0.000 0.467 67 P HA 0.406 nan 4.420 nan 0.000 0.276 67 P C -0.800 176.443 177.300 -0.096 0.000 1.243 67 P CA 0.033 63.091 63.100 -0.070 0.000 0.768 67 P CB 1.072 32.756 31.700 -0.026 0.000 0.856 68 I N 2.972 123.463 120.570 -0.131 0.000 2.582 68 I HA 0.394 4.564 4.170 0.000 0.000 0.292 68 I C -0.191 175.889 176.117 -0.063 0.000 1.066 68 I CA -1.214 60.014 61.300 -0.121 0.000 1.053 68 I CB 2.721 40.572 38.000 -0.248 0.000 1.241 68 I HN 0.073 nan 8.210 nan 0.000 0.421 69 V N 7.286 127.205 119.914 0.009 0.000 2.555 69 V HA 0.637 4.757 4.120 0.000 0.000 0.302 69 V C -1.111 175.023 176.094 0.067 0.000 1.038 69 V CA -0.358 61.958 62.300 0.026 0.000 0.887 69 V CB 1.909 33.760 31.823 0.047 0.000 0.991 69 V HN 0.521 nan 8.190 nan 0.000 0.434 70 L N 6.493 127.751 121.223 0.059 0.000 2.354 70 L HA 0.767 5.107 4.340 0.000 0.000 0.269 70 L C -0.165 176.767 176.870 0.105 0.000 1.005 70 L CA -0.396 54.502 54.840 0.096 0.000 0.819 70 L CB 1.857 43.956 42.059 0.067 0.000 1.311 70 L HN 0.698 nan 8.230 nan 0.000 0.423 71 R N 1.317 121.910 120.500 0.155 0.000 2.626 71 R HA 0.537 4.878 4.340 0.000 0.000 0.274 71 R C -1.366 175.055 176.300 0.201 0.000 1.031 71 R CA -0.812 55.379 56.100 0.152 0.000 0.898 71 R CB 1.946 32.333 30.300 0.144 0.000 1.222 71 R HN 0.705 nan 8.270 nan 0.000 0.455 72 R N 3.600 124.190 120.500 0.150 0.000 2.295 72 R HA 0.467 4.807 4.340 0.000 0.000 0.324 72 R C -1.507 174.891 176.300 0.163 0.000 0.968 72 R CA -0.445 55.745 56.100 0.150 0.000 0.837 72 R CB 1.456 31.812 30.300 0.093 0.000 1.133 72 R HN 0.313 nan 8.270 nan 0.000 0.450 73 V N 5.441 125.492 119.914 0.229 0.000 2.525 73 V HA 0.217 4.337 4.120 0.000 0.000 0.299 73 V C -0.368 175.833 176.094 0.179 0.000 1.034 73 V CA -1.026 61.390 62.300 0.193 0.000 0.863 73 V CB 1.717 33.661 31.823 0.202 0.000 0.999 73 V HN 0.986 nan 8.190 nan 0.000 0.423 74 N N 3.913 122.683 118.700 0.116 0.000 2.727 74 N HA -0.223 4.517 4.740 0.000 0.000 0.249 74 N C 1.223 176.781 175.510 0.080 0.000 1.048 74 N CA 1.599 54.704 53.050 0.092 0.000 0.714 74 N CB -1.056 37.490 38.487 0.099 0.000 0.959 74 N HN 1.587 nan 8.380 nan 0.000 0.544 75 G N -1.065 107.778 108.800 0.072 0.000 2.267 75 G HA2 -0.388 3.572 3.960 0.000 0.000 0.257 75 G HA3 -0.388 3.572 3.960 0.000 0.000 0.257 75 G C 0.076 174.992 174.900 0.028 0.000 0.998 75 G CA 0.975 46.104 45.100 0.048 0.000 0.620 75 G HN 0.673 nan 8.290 nan 0.000 0.529 76 K N 0.606 121.026 120.400 0.033 0.000 2.156 76 K HA 0.615 4.935 4.320 0.000 0.000 0.271 76 K C -0.048 176.485 176.600 -0.112 0.000 0.995 76 K CA -0.649 55.587 56.287 -0.086 0.000 0.890 76 K CB 1.468 33.867 32.500 -0.168 0.000 1.073 76 K HN 0.021 nan 8.250 nan 0.000 0.454 77 V N 5.357 125.150 119.914 -0.202 0.000 2.439 77 V HA 0.392 4.512 4.120 0.000 0.000 0.282 77 V C -0.673 175.255 176.094 -0.277 0.000 1.039 77 V CA -0.504 61.734 62.300 -0.103 0.000 0.913 77 V CB 0.551 32.362 31.823 -0.021 0.000 0.983 77 V HN 0.587 nan 8.190 nan 0.000 0.460 78 F N 2.362 122.359 119.950 0.077 0.000 2.522 78 F HA 0.814 5.341 4.527 0.000 0.000 0.324 78 F C 0.328 176.187 175.800 0.099 0.000 1.077 78 F CA -0.664 57.389 58.000 0.088 0.000 0.944 78 F CB 2.040 41.087 39.000 0.078 0.000 1.175 78 F HN 0.526 nan 8.300 nan 0.000 0.468 79 A N 3.418 126.420 122.820 0.304 0.000 2.359 79 A HA 0.865 5.185 4.320 0.000 0.000 0.303 79 A C -1.624 176.149 177.584 0.314 0.000 1.066 79 A CA -0.454 51.742 52.037 0.265 0.000 0.730 79 A CB 0.837 19.982 19.000 0.241 0.000 1.211 79 A HN 0.609 nan 8.150 nan 0.000 0.439 80 L N 0.702 122.085 121.223 0.266 0.000 2.283 80 L HA 0.558 4.898 4.340 0.000 0.000 0.259 80 L C 0.358 177.397 176.870 0.281 0.000 1.027 80 L CA -0.640 54.327 54.840 0.210 0.000 0.828 80 L CB 1.529 43.629 42.059 0.068 0.000 1.380 80 L HN 0.747 nan 8.230 nan 0.000 0.425 81 K N 0.693 121.245 120.400 0.253 0.000 2.412 81 K HA 0.017 4.337 4.320 0.000 0.000 0.281 81 K C -0.438 176.182 176.600 0.033 0.000 1.027 81 K CA -0.158 56.260 56.287 0.218 0.000 0.989 81 K CB 0.394 32.981 32.500 0.145 0.000 0.935 81 K HN 0.500 nan 8.250 nan 0.000 0.475 82 D N 4.503 124.916 120.400 0.021 0.000 2.801 82 D HA 0.001 4.641 4.640 0.000 0.000 0.232 82 D C -1.049 175.248 176.300 -0.004 0.000 1.128 82 D CA 0.463 54.465 54.000 0.004 0.000 1.003 82 D CB -0.129 40.671 40.800 -0.001 0.000 1.110 82 D HN 0.490 nan 8.370 nan 0.000 0.477 83 Q N 1.987 121.760 119.800 -0.045 0.000 2.371 83 Q HA 0.155 4.495 4.340 0.000 0.000 0.244 83 Q C -1.425 174.512 176.000 -0.106 0.000 0.882 83 Q CA -0.695 55.081 55.803 -0.045 0.000 0.866 83 Q CB 0.849 29.567 28.738 -0.032 0.000 1.399 83 Q HN 0.299 nan 8.270 nan 0.000 0.432 84 C N 5.274 124.535 119.300 -0.066 0.000 2.648 84 C HA 0.147 4.607 4.460 0.000 0.000 0.415 84 C C 1.848 176.826 174.990 -0.021 0.000 1.366 84 C CA -0.301 58.701 59.018 -0.027 0.000 1.756 84 C CB -0.884 26.871 27.740 0.025 0.000 2.549 84 C HN 0.891 nan 8.230 nan 0.000 0.597 85 L N 4.684 125.951 121.223 0.073 0.000 2.549 85 L HA 0.048 4.388 4.340 0.000 0.000 0.229 85 L C 2.103 178.979 176.870 0.011 0.000 1.158 85 L CA 1.673 56.562 54.840 0.081 0.000 0.842 85 L CB -1.545 40.636 42.059 0.203 0.000 0.952 85 L HN 0.925 nan 8.230 nan 0.000 0.452 86 H N 1.422 120.275 119.070 -0.362 0.000 2.265 86 H HA 0.107 4.663 4.556 0.000 0.000 0.305 86 H C 0.795 175.909 175.328 -0.357 0.000 1.054 86 H CA 1.353 57.002 56.048 -0.664 0.000 1.296 86 H CB 0.370 29.223 29.762 -1.515 0.000 1.395 86 H HN 0.317 nan 8.280 nan 0.000 0.502 87 R N -0.552 119.648 120.500 -0.501 0.000 2.690 87 R HA 0.154 4.495 4.340 0.000 0.000 0.419 87 R C 0.429 176.615 176.300 -0.189 0.000 1.090 87 R CA 0.391 56.233 56.100 -0.430 0.000 1.064 87 R CB 1.356 31.286 30.300 -0.617 0.000 1.391 87 R HN 0.665 nan 8.270 nan 0.000 0.586 88 G N 1.426 110.150 108.800 -0.127 0.000 2.168 88 G HA2 -0.312 3.648 3.960 0.000 0.000 0.257 88 G HA3 -0.312 3.648 3.960 0.000 0.000 0.257 88 G C 0.411 175.307 174.900 -0.007 0.000 0.997 88 G CA 0.623 45.690 45.100 -0.055 0.000 0.708 88 G HN 0.315 nan 8.290 nan 0.000 0.520 89 V N -2.797 117.116 119.914 -0.002 0.000 3.003 89 V HA 0.689 4.810 4.120 0.000 0.000 0.305 89 V C 0.874 177.027 176.094 0.098 0.000 1.078 89 V CA -1.144 61.200 62.300 0.074 0.000 1.083 89 V CB 0.951 32.793 31.823 0.032 0.000 1.039 89 V HN 0.346 nan 8.190 nan 0.000 0.481 90 R N 2.394 123.010 120.500 0.193 0.000 2.298 90 R HA 0.387 4.727 4.340 0.000 0.000 0.310 90 R C 1.005 177.496 176.300 0.318 0.000 1.068 90 R CA -0.342 55.866 56.100 0.180 0.000 0.957 90 R CB 0.931 31.316 30.300 0.142 0.000 1.003 90 R HN 0.774 nan 8.270 nan 0.000 0.454 91 L N 1.631 122.986 121.223 0.221 0.000 2.141 91 L HA -0.178 4.162 4.340 0.000 0.000 0.209 91 L C 2.268 179.329 176.870 0.318 0.000 1.094 91 L CA 1.373 56.389 54.840 0.293 0.000 0.763 91 L CB -0.350 41.810 42.059 0.169 0.000 0.908 91 L HN 0.698 nan 8.230 nan 0.000 0.437 92 S N -1.100 114.710 115.700 0.184 0.000 2.515 92 S HA -0.112 4.358 4.470 0.000 0.000 0.231 92 S C 1.575 176.195 174.600 0.034 0.000 0.987 92 S CA 0.498 58.754 58.200 0.092 0.000 0.936 92 S CB -0.213 63.009 63.200 0.037 0.000 0.766 92 S HN 0.465 nan 8.310 nan 0.000 0.528 93 E N 0.940 121.172 120.200 0.053 0.000 2.274 93 E HA 0.089 4.439 4.350 0.000 0.000 0.194 93 E C 0.586 176.962 176.600 -0.374 0.000 0.996 93 E CA 0.626 56.946 56.400 -0.134 0.000 0.840 93 E CB 0.124 29.759 29.700 -0.107 0.000 0.772 93 E HN 0.348 nan 8.360 nan 0.000 0.491 94 K N 0.785 120.901 120.400 -0.472 0.000 3.050 94 K HA 0.203 4.523 4.320 0.000 0.000 0.185 94 K C -2.893 173.614 176.600 -0.153 0.000 1.147 94 K CA -1.821 54.156 56.287 -0.517 0.000 0.916 94 K CB 1.472 33.322 32.500 -1.083 0.000 1.119 94 K HN -0.157 nan 8.250 nan 0.000 0.605 95 P HA -0.092 nan 4.420 nan 0.000 0.255 95 P C -1.058 176.237 177.300 -0.009 0.000 1.151 95 P CA 0.861 63.968 63.100 0.012 0.000 0.767 95 P CB 0.397 32.089 31.700 -0.014 0.000 0.736 96 T N 3.933 118.496 114.554 0.015 0.000 2.985 96 T HA 0.359 4.709 4.350 0.000 0.000 0.315 96 T C -0.884 173.676 174.700 -0.235 0.000 1.001 96 T CA -0.205 61.816 62.100 -0.131 0.000 1.016 96 T CB 0.279 69.134 68.868 -0.022 0.000 0.993 96 T HN 0.266 nan 8.240 nan 0.000 0.454 97 C N 2.955 122.051 119.300 -0.339 0.000 2.397 97 C HA 0.487 4.947 4.460 0.000 0.000 0.325 97 C C 0.919 175.704 174.990 -0.341 0.000 1.201 97 C CA -0.814 58.057 59.018 -0.244 0.000 1.377 97 C CB -0.328 27.367 27.740 -0.076 0.000 2.038 97 C HN 0.999 nan 8.230 nan 0.000 0.457 98 F N 1.308 121.283 119.950 0.041 0.000 2.714 98 F HA 0.147 4.674 4.527 0.000 0.000 0.294 98 F C 1.666 177.476 175.800 0.016 0.000 1.120 98 F CA 0.311 58.328 58.000 0.028 0.000 1.398 98 F CB 0.208 39.221 39.000 0.021 0.000 1.120 98 F HN 0.659 nan 8.300 nan 0.000 0.589 99 T N -4.073 110.573 114.554 0.154 0.000 2.864 99 T HA 0.301 4.651 4.350 0.000 0.000 0.299 99 T C 0.604 175.329 174.700 0.042 0.000 1.166 99 T CA -0.935 61.218 62.100 0.089 0.000 1.007 99 T CB 2.134 71.047 68.868 0.074 0.000 1.219 99 T HN -0.303 nan 8.240 nan 0.000 0.506 100 K N 0.884 121.301 120.400 0.028 0.000 2.283 100 K HA -0.010 4.310 4.320 0.000 0.000 0.202 100 K C 1.953 178.531 176.600 -0.035 0.000 1.048 100 K CA 1.494 57.789 56.287 0.013 0.000 0.948 100 K CB -0.329 32.188 32.500 0.027 0.000 0.742 100 K HN 0.796 nan 8.250 nan 0.000 0.458 101 S N -0.441 115.232 115.700 -0.046 0.000 2.572 101 S HA 0.054 4.524 4.470 0.000 0.000 0.228 101 S C 0.632 175.164 174.600 -0.113 0.000 0.963 101 S CA -0.317 57.814 58.200 -0.114 0.000 0.939 101 S CB -0.067 63.089 63.200 -0.073 0.000 0.804 101 S HN 0.252 nan 8.310 nan 0.000 0.480 102 T N -1.161 113.363 114.554 -0.049 0.000 2.778 102 T HA 0.752 5.102 4.350 0.000 0.000 0.293 102 T C -1.090 173.636 174.700 0.044 0.000 1.144 102 T CA -0.896 61.207 62.100 0.006 0.000 1.010 102 T CB 1.516 70.415 68.868 0.051 0.000 1.325 102 T HN 0.351 nan 8.240 nan 0.000 0.515 103 I N 0.488 121.128 120.570 0.118 0.000 2.644 103 I HA 0.606 4.776 4.170 0.000 0.000 0.291 103 I C -1.288 174.977 176.117 0.247 0.000 1.180 103 I CA -0.392 60.997 61.300 0.147 0.000 1.040 103 I CB 2.091 40.182 38.000 0.151 0.000 1.255 103 I HN 0.854 nan 8.210 nan 0.000 0.422 104 S N 5.341 121.171 115.700 0.217 0.000 2.621 104 S HA 0.414 4.884 4.470 0.000 0.000 0.302 104 S C -0.959 173.817 174.600 0.293 0.000 1.093 104 S CA -0.543 57.824 58.200 0.278 0.000 1.017 104 S CB 1.782 65.195 63.200 0.355 0.000 1.077 104 S HN 0.729 nan 8.310 nan 0.000 0.517 105 C N 4.603 124.078 119.300 0.292 0.000 2.394 105 C HA 0.362 4.822 4.460 0.000 0.000 0.362 105 C C 1.825 176.859 174.990 0.073 0.000 1.268 105 C CA -0.849 58.250 59.018 0.136 0.000 1.828 105 C CB -1.176 26.631 27.740 0.112 0.000 2.442 105 C HN 1.044 nan 8.230 nan 0.000 0.549 106 W N 4.106 125.506 121.300 0.168 0.000 2.538 106 W HA -0.093 4.567 4.660 0.000 0.000 0.254 106 W C 1.351 177.950 176.519 0.133 0.000 1.249 106 W CA 0.422 57.839 57.345 0.119 0.000 1.253 106 W CB -1.271 28.210 29.460 0.035 0.000 1.130 106 W HN 0.917 nan 8.180 nan 0.000 0.618 107 Y N 1.321 121.272 120.300 -0.582 0.000 2.159 107 Y HA -0.148 4.402 4.550 0.000 0.000 0.285 107 Y C 1.734 177.341 175.900 -0.488 0.000 1.106 107 Y CA 1.890 59.609 58.100 -0.634 0.000 1.095 107 Y CB -0.361 37.490 38.460 -1.015 0.000 1.015 107 Y HN -0.098 nan 8.280 nan 0.000 0.491 108 H N -1.264 117.874 119.070 0.113 0.000 2.674 108 H HA 0.287 4.843 4.556 0.000 0.000 0.274 108 H C 1.037 176.452 175.328 0.145 0.000 1.121 108 H CA 0.441 56.542 56.048 0.089 0.000 1.132 108 H CB 0.951 30.700 29.762 -0.022 0.000 1.606 108 H HN 0.580 nan 8.280 nan 0.000 0.558 109 G N 0.398 109.343 108.800 0.242 0.000 2.179 109 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 109 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 109 G C -0.007 175.007 174.900 0.191 0.000 0.977 109 G CA -0.330 44.899 45.100 0.215 0.000 0.641 109 G HN 0.207 nan 8.290 nan 0.000 0.533 110 F N 2.137 122.041 119.950 -0.076 0.000 2.623 110 F HA 0.394 4.921 4.527 0.000 0.000 0.383 110 F C 1.260 176.823 175.800 -0.394 0.000 1.077 110 F CA 0.939 58.778 58.000 -0.267 0.000 1.268 110 F CB 0.610 39.496 39.000 -0.190 0.000 1.053 110 F HN -0.012 nan 8.300 nan 0.000 0.571 111 T N 5.262 119.513 114.554 -0.506 0.000 2.824 111 T HA 0.631 4.981 4.350 0.000 0.000 0.282 111 T C -0.942 173.369 174.700 -0.648 0.000 0.993 111 T CA -0.467 61.408 62.100 -0.375 0.000 0.967 111 T CB 0.692 69.487 68.868 -0.121 0.000 0.960 111 T HN 0.136 nan 8.240 nan 0.000 0.441 112 F N 1.042 121.035 119.950 0.072 0.000 2.532 112 F HA 0.439 4.966 4.527 0.000 0.000 0.321 112 F C 0.411 176.215 175.800 0.006 0.000 1.089 112 F CA -1.472 56.553 58.000 0.042 0.000 0.926 112 F CB 1.097 40.134 39.000 0.061 0.000 1.168 112 F HN 0.428 nan 8.300 nan 0.000 0.459 113 D N 2.212 122.700 120.400 0.147 0.000 2.371 113 D HA 0.159 4.799 4.640 0.000 0.000 0.256 113 D C 1.000 177.308 176.300 0.014 0.000 1.193 113 D CA 0.206 54.230 54.000 0.042 0.000 0.881 113 D CB 0.874 41.687 40.800 0.021 0.000 1.143 113 D HN 0.556 nan 8.370 nan 0.000 0.473 114 L N 2.859 124.012 121.223 -0.118 0.000 2.079 114 L HA -0.139 4.201 4.340 0.000 0.000 0.210 114 L C 2.114 178.887 176.870 -0.162 0.000 1.081 114 L CA 1.154 55.845 54.840 -0.249 0.000 0.752 114 L CB -0.354 41.273 42.059 -0.719 0.000 0.896 114 L HN 0.545 nan 8.230 nan 0.000 0.433 115 E N 0.062 120.175 120.200 -0.145 0.000 2.046 115 E HA -0.176 4.174 4.350 0.000 0.000 0.190 115 E C 2.010 178.668 176.600 0.097 0.000 0.982 115 E CA 1.976 58.425 56.400 0.082 0.000 0.800 115 E CB 0.054 29.796 29.700 0.070 0.000 0.756 115 E HN 0.464 nan 8.360 nan 0.000 0.449 116 T N -4.702 109.883 114.554 0.053 0.000 2.990 116 T HA 0.337 4.687 4.350 0.000 0.000 0.250 116 T C 1.557 176.287 174.700 0.050 0.000 1.041 116 T CA 0.508 62.637 62.100 0.049 0.000 1.010 116 T CB 0.509 69.401 68.868 0.039 0.000 1.003 116 T HN 0.342 nan 8.240 nan 0.000 0.499 117 G N 1.806 110.649 108.800 0.072 0.000 2.179 117 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 117 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 117 G C 0.021 175.036 174.900 0.193 0.000 0.977 117 G CA 0.397 45.559 45.100 0.102 0.000 0.641 117 G HN 0.857 nan 8.290 nan 0.000 0.533 118 K N 0.223 120.707 120.400 0.140 0.000 2.436 118 K HA 0.365 4.685 4.320 0.000 0.000 0.275 118 K C 0.489 177.182 176.600 0.156 0.000 0.999 118 K CA -0.710 55.656 56.287 0.131 0.000 0.980 118 K CB 0.255 32.789 32.500 0.056 0.000 0.919 118 K HN 0.273 nan 8.250 nan 0.000 0.484 119 L N 7.098 128.390 121.223 0.115 0.000 2.433 119 L HA 0.034 4.375 4.340 0.000 0.000 0.284 119 L C 0.712 177.491 176.870 -0.152 0.000 1.120 119 L CA 0.225 55.004 54.840 -0.102 0.000 0.879 119 L CB 0.685 42.689 42.059 -0.091 0.000 1.232 119 L HN 0.608 nan 8.230 nan 0.000 0.454 120 V N 1.651 121.464 119.914 -0.169 0.000 2.788 120 V HA 0.246 4.367 4.120 0.000 0.000 0.251 120 V C 0.909 176.896 176.094 -0.177 0.000 1.068 120 V CA 1.285 63.505 62.300 -0.132 0.000 1.090 120 V CB -0.484 31.288 31.823 -0.086 0.000 0.710 120 V HN 0.883 nan 8.190 nan 0.000 0.467 121 T N -1.104 113.295 114.554 -0.259 0.000 2.663 121 T HA 0.563 4.913 4.350 0.000 0.000 0.305 121 T C -2.115 172.360 174.700 -0.375 0.000 1.660 121 T CA -0.405 61.531 62.100 -0.273 0.000 0.976 121 T CB 1.390 70.145 68.868 -0.190 0.000 1.705 121 T HN 0.220 nan 8.240 nan 0.000 0.494 122 I N 2.797 123.160 120.570 -0.344 0.000 2.468 122 I HA 0.307 4.477 4.170 0.000 0.000 0.284 122 I C 1.594 177.588 176.117 -0.205 0.000 1.038 122 I CA -0.864 60.225 61.300 -0.352 0.000 1.083 122 I CB 1.964 39.665 38.000 -0.498 0.000 1.223 122 I HN 0.530 nan 8.210 nan 0.000 0.443 123 V N 4.519 124.347 119.914 -0.145 0.000 2.251 123 V HA -0.395 3.725 4.120 0.000 0.000 0.259 123 V C 1.944 177.959 176.094 -0.130 0.000 1.078 123 V CA 2.798 65.004 62.300 -0.156 0.000 1.072 123 V CB -0.609 31.134 31.823 -0.134 0.000 0.681 123 V HN 0.930 nan 8.190 nan 0.000 0.454 124 A N -0.856 121.915 122.820 -0.082 0.000 2.507 124 A HA 0.362 4.683 4.320 0.000 0.000 0.270 124 A C 0.761 178.302 177.584 -0.073 0.000 1.318 124 A CA 0.399 52.398 52.037 -0.064 0.000 0.924 124 A CB -0.324 18.665 19.000 -0.020 0.000 1.061 124 A HN 0.543 nan 8.150 nan 0.000 0.516 125 N N -0.087 118.547 118.700 -0.111 0.000 2.635 125 N HA 0.124 4.864 4.740 0.000 0.000 0.252 125 N C -2.351 173.064 175.510 -0.158 0.000 1.589 125 N CA -0.895 52.081 53.050 -0.122 0.000 0.828 125 N CB 0.877 39.285 38.487 -0.131 0.000 1.403 125 N HN 0.032 nan 8.380 nan 0.000 0.518 126 P HA -0.059 nan 4.420 nan 0.000 0.228 126 P C 0.007 177.230 177.300 -0.128 0.000 1.151 126 P CA 1.158 64.173 63.100 -0.142 0.000 0.770 126 P CB 0.496 32.126 31.700 -0.117 0.000 0.786 127 E N -0.571 119.561 120.200 -0.113 0.000 2.538 127 E HA 0.067 4.417 4.350 0.000 0.000 0.207 127 E C 0.363 176.903 176.600 -0.100 0.000 1.002 127 E CA -0.248 56.095 56.400 -0.095 0.000 0.952 127 E CB 0.149 29.805 29.700 -0.072 0.000 1.031 127 E HN 0.365 nan 8.360 nan 0.000 0.476 128 D N 2.294 122.616 120.400 -0.130 0.000 2.443 128 D HA -0.052 4.588 4.640 0.000 0.000 0.239 128 D C 1.194 177.426 176.300 -0.114 0.000 1.136 128 D CA 0.250 54.174 54.000 -0.127 0.000 0.879 128 D CB 1.097 41.790 40.800 -0.177 0.000 1.195 128 D HN 0.064 nan 8.370 nan 0.000 0.443 129 K N 2.852 123.203 120.400 -0.081 0.000 2.360 129 K HA -0.162 4.158 4.320 0.000 0.000 0.201 129 K C 1.844 178.405 176.600 -0.065 0.000 1.046 129 K CA 0.626 56.875 56.287 -0.063 0.000 0.945 129 K CB -0.025 32.450 32.500 -0.042 0.000 0.750 129 K HN 0.267 nan 8.250 nan 0.000 0.464 130 L N 1.661 122.835 121.223 -0.081 0.000 2.217 130 L HA 0.174 4.514 4.340 0.000 0.000 0.211 130 L C 0.580 177.390 176.870 -0.101 0.000 1.107 130 L CA 0.718 55.518 54.840 -0.067 0.000 0.783 130 L CB -0.055 41.973 42.059 -0.052 0.000 0.919 130 L HN 0.166 nan 8.230 nan 0.000 0.442 131 I N 0.496 120.971 120.570 -0.158 0.000 2.752 131 I HA 0.074 4.244 4.170 0.000 0.000 0.289 131 I C 1.661 177.717 176.117 -0.102 0.000 1.197 131 I CA 0.918 62.114 61.300 -0.173 0.000 1.432 131 I CB -0.200 37.683 38.000 -0.195 0.000 1.359 131 I HN 0.465 nan 8.210 nan 0.000 0.571 132 G N 3.904 112.653 108.800 -0.085 0.000 2.245 132 G HA2 -0.361 3.599 3.960 0.000 0.000 0.264 132 G HA3 -0.361 3.599 3.960 0.000 0.000 0.264 132 G C 0.908 175.796 174.900 -0.020 0.000 0.985 132 G CA 0.784 45.856 45.100 -0.046 0.000 0.625 132 G HN 0.764 nan 8.290 nan 0.000 0.536 133 T N -3.103 111.442 114.554 -0.016 0.000 3.107 133 T HA 0.492 4.842 4.350 0.000 0.000 0.249 133 T C 0.776 175.491 174.700 0.026 0.000 1.096 133 T CA 1.723 63.824 62.100 0.002 0.000 1.012 133 T CB 0.738 69.605 68.868 -0.001 0.000 0.977 133 T HN 1.231 nan 8.240 nan 0.000 0.527 134 T N -1.431 113.150 114.554 0.045 0.000 2.661 134 T HA 0.631 4.981 4.350 0.000 0.000 0.305 134 T C -1.254 173.521 174.700 0.125 0.000 1.441 134 T CA 0.115 62.262 62.100 0.079 0.000 0.999 134 T CB 1.219 70.145 68.868 0.097 0.000 1.650 134 T HN 0.716 nan 8.240 nan 0.000 0.489 135 G N -0.169 108.725 108.800 0.157 0.000 2.430 135 G HA2 0.552 4.512 3.960 0.000 0.000 0.300 135 G HA3 0.552 4.512 3.960 0.000 0.000 0.300 135 G C -1.043 173.933 174.900 0.126 0.000 1.330 135 G CA 0.124 45.364 45.100 0.233 0.000 0.813 135 G HN 1.501 nan 8.290 nan 0.000 0.487 136 V N -1.919 118.014 119.914 0.031 0.000 2.834 136 V HA 0.827 4.947 4.120 0.000 0.000 0.313 136 V C 0.543 176.580 176.094 -0.096 0.000 1.060 136 V CA -0.578 61.653 62.300 -0.116 0.000 0.989 136 V CB 1.170 32.779 31.823 -0.356 0.000 1.041 136 V HN 0.889 nan 8.190 nan 0.000 0.459 137 T N 3.310 117.789 114.554 -0.125 0.000 2.940 137 T HA 0.391 4.741 4.350 0.000 0.000 0.309 137 T C 0.484 174.941 174.700 -0.406 0.000 1.056 137 T CA 0.556 62.506 62.100 -0.251 0.000 1.137 137 T CB 0.347 69.043 68.868 -0.288 0.000 0.976 137 T HN 1.226 nan 8.240 nan 0.000 0.547 138 T N 0.125 114.408 114.554 -0.451 0.000 2.940 138 T HA 0.659 5.009 4.350 0.000 0.000 0.288 138 T C -1.258 173.061 174.700 -0.635 0.000 1.033 138 T CA -0.870 61.020 62.100 -0.350 0.000 1.033 138 T CB 0.827 69.647 68.868 -0.081 0.000 1.079 138 T HN 0.489 nan 8.240 nan 0.000 0.496 139 Y N 0.455 120.800 120.300 0.075 0.000 2.361 139 Y HA 0.478 5.028 4.550 0.000 0.000 0.337 139 Y C -2.542 173.406 175.900 0.081 0.000 0.965 139 Y CA -2.614 55.522 58.100 0.059 0.000 1.091 139 Y CB 1.777 40.246 38.460 0.015 0.000 1.182 139 Y HN 0.506 nan 8.280 nan 0.000 0.450 140 P HA 0.031 nan 4.420 nan 0.000 0.265 140 P C -0.859 176.606 177.300 0.276 0.000 1.187 140 P CA 0.126 63.325 63.100 0.165 0.000 0.766 140 P CB 0.706 32.432 31.700 0.043 0.000 0.820 141 V N 3.600 123.708 119.914 0.324 0.000 2.680 141 V HA 0.393 4.513 4.120 0.000 0.000 0.309 141 V C -0.422 175.905 176.094 0.388 0.000 1.052 141 V CA -0.309 62.210 62.300 0.365 0.000 0.908 141 V CB 1.934 33.845 31.823 0.146 0.000 1.001 141 V HN 0.604 nan 8.190 nan 0.000 0.431 142 H N 3.281 122.519 119.070 0.280 0.000 3.177 142 H HA 0.389 4.945 4.556 0.000 0.000 0.314 142 H C -0.797 174.579 175.328 0.080 0.000 1.059 142 H CA -0.385 55.689 56.048 0.044 0.000 1.515 142 H CB 1.333 30.905 29.762 -0.317 0.000 1.672 142 H HN 0.816 nan 8.280 nan 0.000 0.514 143 E N 4.032 124.378 120.200 0.243 0.000 2.197 143 E HA 0.510 4.860 4.350 0.000 0.000 0.281 143 E C -1.283 175.450 176.600 0.221 0.000 0.995 143 E CA -0.731 55.786 56.400 0.195 0.000 0.808 143 E CB 1.386 31.133 29.700 0.077 0.000 1.093 143 E HN 0.282 nan 8.360 nan 0.000 0.394 144 V N 5.552 125.591 119.914 0.208 0.000 2.852 144 V HA 0.201 4.321 4.120 0.000 0.000 0.300 144 V C -1.249 174.924 176.094 0.133 0.000 1.205 144 V CA -0.698 61.696 62.300 0.158 0.000 0.940 144 V CB 1.778 33.686 31.823 0.143 0.000 1.047 144 V HN 0.969 nan 8.190 nan 0.000 0.429 145 N N 4.685 123.445 118.700 0.100 0.000 2.699 145 N HA -0.204 4.536 4.740 0.000 0.000 0.256 145 N C 1.061 176.639 175.510 0.115 0.000 0.993 145 N CA 1.919 55.027 53.050 0.095 0.000 0.759 145 N CB -1.004 37.538 38.487 0.092 0.000 0.906 145 N HN 1.979 nan 8.380 nan 0.000 0.541 146 G N -1.576 107.293 108.800 0.114 0.000 2.176 146 G HA2 -0.320 3.640 3.960 0.000 0.000 0.253 146 G HA3 -0.320 3.640 3.960 0.000 0.000 0.253 146 G C 0.026 175.036 174.900 0.183 0.000 0.979 146 G CA 0.598 45.785 45.100 0.146 0.000 0.641 146 G HN 0.433 nan 8.290 nan 0.000 0.530 147 M N 0.293 119.949 119.600 0.093 0.000 2.395 147 M HA 0.578 5.058 4.480 0.000 0.000 0.307 147 M C -0.343 175.839 176.300 -0.197 0.000 1.091 147 M CA -0.681 54.545 55.300 -0.123 0.000 0.919 147 M CB 2.325 34.732 32.600 -0.321 0.000 1.662 147 M HN 0.028 nan 8.290 nan 0.000 0.440 148 I N 3.281 123.658 120.570 -0.322 0.000 2.306 148 I HA 0.339 4.509 4.170 0.000 0.000 0.288 148 I C -1.061 174.834 176.117 -0.371 0.000 1.036 148 I CA -0.291 60.897 61.300 -0.186 0.000 1.221 148 I CB 0.455 38.404 38.000 -0.085 0.000 1.385 148 I HN 0.488 nan 8.210 nan 0.000 0.472 149 F N 5.557 125.458 119.950 -0.082 0.000 2.399 149 F HA 0.549 5.076 4.527 0.000 0.000 0.334 149 F C 0.243 176.202 175.800 0.265 0.000 1.097 149 F CA -0.612 57.375 58.000 -0.022 0.000 1.076 149 F CB 1.545 40.502 39.000 -0.071 0.000 1.162 149 F HN 0.017 nan 8.300 nan 0.000 0.495 150 V N 3.246 123.416 119.914 0.426 0.000 2.656 150 V HA 0.268 4.388 4.120 0.000 0.000 0.307 150 V C -1.052 175.144 176.094 0.170 0.000 1.051 150 V CA -0.976 61.511 62.300 0.312 0.000 0.893 150 V CB 2.068 33.947 31.823 0.094 0.000 0.999 150 V HN 0.515 nan 8.190 nan 0.000 0.426 151 F N 5.061 124.768 119.950 -0.405 0.000 2.377 151 F HA 0.496 5.023 4.527 0.000 0.000 0.360 151 F C 0.115 175.755 175.800 -0.267 0.000 1.147 151 F CA -0.478 57.035 58.000 -0.813 0.000 1.170 151 F CB 0.747 38.868 39.000 -1.465 0.000 1.339 151 F HN 0.265 nan 8.300 nan 0.000 0.552 152 V N 7.744 127.354 119.914 -0.507 0.000 2.405 152 V HA 0.323 4.443 4.120 0.000 0.000 0.264 152 V C 0.092 175.875 176.094 -0.519 0.000 1.048 152 V CA -0.205 61.871 62.300 -0.373 0.000 0.966 152 V CB 0.030 31.706 31.823 -0.245 0.000 1.015 152 V HN 0.764 nan 8.190 nan 0.000 0.477 153 R N 3.171 123.550 120.500 -0.202 0.000 2.912 153 R HA 0.707 5.047 4.340 0.000 0.000 0.262 153 R C -0.661 175.661 176.300 0.037 0.000 1.057 153 R CA -1.041 54.907 56.100 -0.253 0.000 0.981 153 R CB 1.876 32.051 30.300 -0.209 0.000 1.201 153 R HN 0.519 nan 8.270 nan 0.000 0.484 154 E N 0.432 120.654 120.200 0.036 0.000 2.392 154 E HA -0.004 4.347 4.350 0.000 0.000 0.256 154 E C -0.122 176.550 176.600 0.119 0.000 1.145 154 E CA -0.494 55.962 56.400 0.094 0.000 0.929 154 E CB 0.576 30.344 29.700 0.115 0.000 0.998 154 E HN 0.529 nan 8.360 nan 0.000 0.442 155 D N 1.298 121.746 120.400 0.081 0.000 2.182 155 D HA -0.160 4.480 4.640 0.000 0.000 0.201 155 D C 0.962 177.296 176.300 0.057 0.000 0.986 155 D CA 1.353 55.380 54.000 0.045 0.000 0.847 155 D CB -0.163 40.654 40.800 0.028 0.000 0.942 155 D HN 0.470 nan 8.370 nan 0.000 0.467 156 D N -0.946 119.505 120.400 0.086 0.000 2.368 156 D HA -0.058 4.582 4.640 0.000 0.000 0.218 156 D C -0.026 176.338 176.300 0.106 0.000 1.112 156 D CA -0.638 53.405 54.000 0.072 0.000 0.834 156 D CB -1.028 39.799 40.800 0.044 0.000 0.953 156 D HN 0.036 nan 8.370 nan 0.000 0.505 157 F N 3.273 123.240 119.950 0.029 0.000 2.472 157 F HA 0.274 4.801 4.527 0.000 0.000 0.364 157 F C -1.922 173.903 175.800 0.042 0.000 1.090 157 F CA -2.276 55.757 58.000 0.056 0.000 1.188 157 F CB 0.570 39.635 39.000 0.109 0.000 1.105 157 F HN -0.159 nan 8.300 nan 0.000 0.536 158 P HA 0.022 nan 4.420 nan 0.000 0.271 158 P C -0.175 177.078 177.300 -0.078 0.000 1.216 158 P CA -0.075 62.921 63.100 -0.173 0.000 0.776 158 P CB 0.997 32.556 31.700 -0.234 0.000 0.881 159 D N 1.696 122.094 120.400 -0.004 0.000 2.123 159 D HA -0.188 4.452 4.640 0.000 0.000 0.196 159 D C 1.713 178.005 176.300 -0.012 0.000 0.992 159 D CA 1.459 55.473 54.000 0.023 0.000 0.833 159 D CB -0.189 40.620 40.800 0.015 0.000 0.954 159 D HN 0.597 nan 8.370 nan 0.000 0.455 160 E N 0.484 120.657 120.200 -0.046 0.000 2.472 160 E HA -0.144 4.206 4.350 0.000 0.000 0.200 160 E C 0.342 176.902 176.600 -0.066 0.000 1.046 160 E CA 0.766 57.136 56.400 -0.050 0.000 0.871 160 E CB -0.063 29.606 29.700 -0.051 0.000 0.806 160 E HN 0.210 nan 8.360 nan 0.000 0.533 161 D N 0.863 121.194 120.400 -0.114 0.000 2.349 161 D HA 0.082 4.722 4.640 0.000 0.000 0.214 161 D C 0.037 176.400 176.300 0.105 0.000 1.063 161 D CA -0.026 53.903 54.000 -0.118 0.000 0.847 161 D CB 0.609 41.113 40.800 -0.493 0.000 0.933 161 D HN -0.047 nan 8.370 nan 0.000 0.513 162 V N 4.431 124.386 119.914 0.068 0.000 2.485 162 V HA 0.099 4.219 4.120 0.000 0.000 0.287 162 V C -1.517 174.476 176.094 -0.169 0.000 1.022 162 V CA -0.742 61.424 62.300 -0.223 0.000 1.067 162 V CB 0.483 32.086 31.823 -0.367 0.000 0.967 162 V HN 0.088 nan 8.190 nan 0.000 0.479 163 P HA 0.438 nan 4.420 nan 0.000 0.279 163 P C -2.876 174.429 177.300 0.008 0.000 1.276 163 P CA -2.143 60.927 63.100 -0.050 0.000 0.801 163 P CB 0.499 32.247 31.700 0.081 0.000 1.127 164 P HA 0.086 nan 4.420 nan 0.000 0.275 164 P C 1.044 178.095 177.300 -0.414 0.000 1.227 164 P CA -0.365 62.551 63.100 -0.307 0.000 0.781 164 P CB 0.288 31.722 31.700 -0.443 0.000 0.906 165 L N 3.879 124.597 121.223 -0.843 0.000 2.089 165 L HA -0.257 4.083 4.340 0.000 0.000 0.213 165 L C 2.057 178.485 176.870 -0.738 0.000 1.079 165 L CA 2.454 56.429 54.840 -1.442 0.000 0.758 165 L CB -1.474 39.522 42.059 -1.772 0.000 0.891 165 L HN 0.443 nan 8.230 nan 0.000 0.433 166 A N -1.457 121.058 122.820 -0.510 0.000 1.978 166 A HA -0.277 4.043 4.320 0.000 0.000 0.220 166 A C 2.132 179.656 177.584 -0.099 0.000 1.170 166 A CA 1.912 53.773 52.037 -0.294 0.000 0.636 166 A CB -1.163 17.724 19.000 -0.188 0.000 0.810 166 A HN 0.777 nan 8.150 nan 0.000 0.448 167 H N -1.380 117.588 119.070 -0.170 0.000 2.521 167 H HA -0.068 4.488 4.556 0.000 0.000 0.286 167 H C 0.309 175.598 175.328 -0.065 0.000 1.034 167 H CA 0.748 56.743 56.048 -0.088 0.000 1.278 167 H CB 0.237 29.994 29.762 -0.008 0.000 1.386 167 H HN 0.401 nan 8.280 nan 0.000 0.567 168 D N 0.233 120.667 120.400 0.057 0.000 2.501 168 D HA 0.221 4.861 4.640 0.000 0.000 0.226 168 D C -0.311 175.942 176.300 -0.078 0.000 1.198 168 D CA 0.132 54.172 54.000 0.067 0.000 0.830 168 D CB 0.632 41.589 40.800 0.262 0.000 1.014 168 D HN 0.202 nan 8.370 nan 0.000 0.496 169 L N 0.226 121.329 121.223 -0.200 0.000 2.323 169 L HA 0.490 4.830 4.340 0.000 0.000 0.265 169 L C -2.287 174.379 176.870 -0.340 0.000 1.012 169 L CA -2.296 52.377 54.840 -0.279 0.000 0.820 169 L CB 2.255 44.096 42.059 -0.363 0.000 1.334 169 L HN -0.314 nan 8.230 nan 0.000 0.427 170 P HA -0.022 nan 4.420 nan 0.000 0.269 170 P C -0.806 176.324 177.300 -0.284 0.000 1.211 170 P CA -0.015 62.878 63.100 -0.345 0.000 0.781 170 P CB 0.236 31.886 31.700 -0.084 0.000 0.877 171 F N 0.733 120.629 119.950 -0.091 0.000 2.629 171 F HA 0.023 4.550 4.527 0.000 0.000 0.377 171 F C 1.715 177.398 175.800 -0.194 0.000 1.101 171 F CA 0.454 58.364 58.000 -0.149 0.000 1.301 171 F CB 0.009 38.891 39.000 -0.197 0.000 1.062 171 F HN 0.047 nan 8.300 nan 0.000 0.583 172 R N 2.792 123.254 120.500 -0.064 0.000 2.486 172 R HA 0.613 4.953 4.340 0.000 0.000 0.286 172 R C -1.353 174.787 176.300 -0.267 0.000 0.999 172 R CA -0.728 55.332 56.100 -0.066 0.000 0.993 172 R CB 1.074 31.367 30.300 -0.011 0.000 1.084 172 R HN 0.433 nan 8.270 nan 0.000 0.487 173 F N 1.384 121.429 119.950 0.157 0.000 2.577 173 F HA 0.345 4.872 4.527 0.000 0.000 0.318 173 F C -1.203 174.675 175.800 0.130 0.000 1.065 173 F CA -2.161 55.936 58.000 0.162 0.000 0.929 173 F CB 1.688 40.773 39.000 0.140 0.000 1.237 173 F HN 0.421 nan 8.300 nan 0.000 0.468 174 P HA -0.089 nan 4.420 nan 0.000 0.242 174 P C 0.983 178.416 177.300 0.221 0.000 1.197 174 P CA 0.807 64.119 63.100 0.353 0.000 0.765 174 P CB 0.130 31.975 31.700 0.242 0.000 0.936 175 E N 1.555 121.825 120.200 0.116 0.000 2.108 175 E HA -0.206 4.144 4.350 0.000 0.000 0.203 175 E C 0.988 177.583 176.600 -0.008 0.000 1.022 175 E CA 1.151 57.570 56.400 0.032 0.000 0.823 175 E CB 0.056 29.755 29.700 -0.002 0.000 0.744 175 E HN 0.142 nan 8.360 nan 0.000 0.456 176 R N 0.164 120.609 120.500 -0.092 0.000 2.633 176 R HA 0.227 4.567 4.340 0.000 0.000 0.348 176 R C 1.396 177.767 176.300 0.117 0.000 1.100 176 R CA 0.031 56.055 56.100 -0.127 0.000 1.068 176 R CB 0.725 30.890 30.300 -0.225 0.000 1.351 176 R HN 0.039 nan 8.270 nan 0.000 0.575 177 S N 1.535 117.443 115.700 0.348 0.000 2.402 177 S HA -0.150 4.320 4.470 0.000 0.000 0.229 177 S C 2.224 176.958 174.600 0.222 0.000 1.021 177 S CA 1.790 60.313 58.200 0.537 0.000 0.974 177 S CB 0.223 63.679 63.200 0.426 0.000 0.800 177 S HN 0.696 nan 8.310 nan 0.000 0.484 178 E N 1.197 121.445 120.200 0.080 0.000 2.112 178 E HA -0.077 4.274 4.350 0.000 0.000 0.190 178 E C 1.766 178.336 176.600 -0.050 0.000 0.979 178 E CA 1.166 57.564 56.400 -0.002 0.000 0.814 178 E CB -0.792 28.889 29.700 -0.031 0.000 0.762 178 E HN 0.673 nan 8.360 nan 0.000 0.460 179 Q N -1.652 118.045 119.800 -0.171 0.000 2.079 179 Q HA 0.016 4.356 4.340 0.000 0.000 0.200 179 Q C -0.187 175.568 176.000 -0.408 0.000 0.974 179 Q CA 1.023 56.554 55.803 -0.454 0.000 0.840 179 Q CB 0.032 28.242 28.738 -0.879 0.000 0.898 179 Q HN 0.587 nan 8.270 nan 0.000 0.430 180 F N 1.145 121.269 119.950 0.290 0.000 2.449 180 F HA 0.431 4.958 4.527 0.000 0.000 0.344 180 F C -2.253 173.851 175.800 0.506 0.000 1.180 180 F CA -2.674 55.606 58.000 0.467 0.000 1.209 180 F CB 1.213 40.407 39.000 0.324 0.000 1.440 180 F HN -0.054 nan 8.300 nan 0.000 0.526 181 P HA -0.034 nan 4.420 nan 0.000 0.264 181 P C -0.673 176.668 177.300 0.069 0.000 1.183 181 P CA 0.449 63.632 63.100 0.138 0.000 0.763 181 P CB 0.139 31.850 31.700 0.020 0.000 0.807 182 H N 2.068 121.000 119.070 -0.231 0.000 2.514 182 H HA 0.304 4.860 4.556 0.000 0.000 0.226 182 H C -2.255 172.612 175.328 -0.769 0.000 1.421 182 H CA -2.123 53.481 56.048 -0.740 0.000 1.394 182 H CB 0.083 29.272 29.762 -0.954 0.000 1.701 182 H HN 0.205 nan 8.280 nan 0.000 0.515 183 P HA -0.142 nan 4.420 nan 0.000 0.222 183 P C 0.972 178.029 177.300 -0.405 0.000 1.147 183 P CA 0.740 63.589 63.100 -0.419 0.000 0.790 183 P CB 0.661 32.191 31.700 -0.283 0.000 0.780 184 L N -2.222 118.653 121.223 -0.580 0.000 2.599 184 L HA 0.098 4.438 4.340 0.000 0.000 0.230 184 L C 0.575 177.359 176.870 -0.144 0.000 1.141 184 L CA 0.013 54.594 54.840 -0.430 0.000 0.877 184 L CB -0.525 41.200 42.059 -0.557 0.000 1.009 184 L HN 0.128 nan 8.230 nan 0.000 0.447 185 W N -2.162 119.085 121.300 -0.087 0.000 3.419 185 W HA 0.515 5.175 4.660 0.000 0.000 0.298 185 W C -3.076 173.464 176.519 0.035 0.000 1.260 185 W CA -2.301 55.001 57.345 -0.073 0.000 1.199 185 W CB -0.313 29.066 29.460 -0.134 0.000 1.349 185 W HN -0.394 nan 8.180 nan 0.000 0.557 186 P HA 0.108 nan 4.420 nan 0.000 0.272 186 P C 0.018 177.443 177.300 0.208 0.000 1.230 186 P CA 0.133 63.356 63.100 0.206 0.000 0.788 186 P CB 1.050 32.838 31.700 0.146 0.000 0.949 187 S N 0.714 116.535 115.700 0.202 0.000 2.558 187 S HA 0.060 4.530 4.470 0.000 0.000 0.293 187 S C 0.563 175.188 174.600 0.042 0.000 1.292 187 S CA 0.093 58.307 58.200 0.022 0.000 1.063 187 S CB -0.413 62.925 63.200 0.230 0.000 0.831 187 S HN 0.370 nan 8.310 nan 0.000 0.499 188 S N 4.999 120.660 115.700 -0.065 0.000 2.523 188 S HA 0.344 4.814 4.470 0.000 0.000 0.275 188 S C -1.809 172.896 174.600 0.175 0.000 1.281 188 S CA -0.978 57.239 58.200 0.029 0.000 1.050 188 S CB 0.585 63.760 63.200 -0.040 0.000 0.937 188 S HN 0.545 nan 8.310 nan 0.000 0.492 189 P HA 0.234 nan 4.420 nan 0.000 0.276 189 P C -0.600 176.860 177.300 0.265 0.000 1.252 189 P CA -0.455 62.750 63.100 0.174 0.000 0.802 189 P CB 0.997 32.761 31.700 0.106 0.000 1.035 190 S N -0.217 115.609 115.700 0.210 0.000 2.621 190 S HA 0.251 4.721 4.470 0.000 0.000 0.302 190 S C 1.198 175.865 174.600 0.111 0.000 1.093 190 S CA -0.857 57.446 58.200 0.172 0.000 1.017 190 S CB 0.793 64.034 63.200 0.067 0.000 1.077 190 S HN 0.145 nan 8.310 nan 0.000 0.517 191 V N 4.301 124.238 119.914 0.038 0.000 2.913 191 V HA -0.071 4.049 4.120 0.000 0.000 0.260 191 V C 1.825 177.920 176.094 0.002 0.000 1.098 191 V CA 1.469 63.806 62.300 0.062 0.000 1.121 191 V CB -0.827 31.041 31.823 0.075 0.000 0.714 191 V HN 0.752 nan 8.190 nan 0.000 0.487 192 L N -0.969 120.218 121.223 -0.060 0.000 2.418 192 L HA 0.094 4.434 4.340 0.000 0.000 0.218 192 L C 0.555 177.415 176.870 -0.017 0.000 1.125 192 L CA 0.172 54.965 54.840 -0.078 0.000 0.835 192 L CB -0.287 41.687 42.059 -0.142 0.000 0.953 192 L HN 0.303 nan 8.230 nan 0.000 0.454 193 D N 0.958 121.366 120.400 0.014 0.000 2.443 193 D HA 0.033 4.673 4.640 0.000 0.000 0.239 193 D C -0.202 176.115 176.300 0.029 0.000 1.136 193 D CA 0.156 54.174 54.000 0.029 0.000 0.879 193 D CB 0.617 41.448 40.800 0.051 0.000 1.195 193 D HN -0.064 nan 8.370 nan 0.000 0.443 194 D N 0.748 121.162 120.400 0.024 0.000 2.414 194 D HA 0.035 4.675 4.640 0.000 0.000 0.242 194 D C 0.745 177.059 176.300 0.023 0.000 1.129 194 D CA 0.312 54.326 54.000 0.022 0.000 0.885 194 D CB 0.125 40.936 40.800 0.018 0.000 1.198 194 D HN 0.409 nan 8.370 nan 0.000 0.437 195 N N -0.793 117.923 118.700 0.026 0.000 2.828 195 N HA -0.223 4.518 4.740 0.000 0.000 0.248 195 N C -0.557 174.967 175.510 0.023 0.000 1.044 195 N CA 0.485 53.549 53.050 0.024 0.000 0.851 195 N CB -0.616 37.880 38.487 0.015 0.000 1.136 195 N HN 0.478 nan 8.380 nan 0.000 0.572 196 A N 0.738 123.578 122.820 0.034 0.000 2.409 196 A HA 0.526 4.846 4.320 0.000 0.000 0.267 196 A C 0.417 178.036 177.584 0.058 0.000 1.127 196 A CA -0.013 52.049 52.037 0.042 0.000 0.795 196 A CB 0.658 19.699 19.000 0.068 0.000 1.061 196 A HN 0.076 nan 8.150 nan 0.000 0.502 197 V N 3.614 123.565 119.914 0.061 0.000 2.513 197 V HA 0.428 4.548 4.120 0.000 0.000 0.299 197 V C -0.083 176.090 176.094 0.131 0.000 1.035 197 V CA -0.503 61.846 62.300 0.081 0.000 0.889 197 V CB 1.685 33.595 31.823 0.145 0.000 0.988 197 V HN 0.637 nan 8.190 nan 0.000 0.440 198 V N 4.377 124.278 119.914 -0.021 0.000 2.459 198 V HA 0.574 4.695 4.120 0.000 0.000 0.295 198 V C -0.700 175.180 176.094 -0.356 0.000 1.029 198 V CA -0.560 61.743 62.300 0.005 0.000 0.874 198 V CB 1.589 33.514 31.823 0.169 0.000 0.985 198 V HN 0.840 nan 8.190 nan 0.000 0.438 199 H N 2.450 121.426 119.070 -0.157 0.000 2.759 199 H HA 0.819 5.375 4.556 0.000 0.000 0.354 199 H C 0.258 175.307 175.328 -0.465 0.000 1.074 199 H CA 0.268 55.909 56.048 -0.679 0.000 1.226 199 H CB 2.133 31.002 29.762 -1.489 0.000 1.648 199 H HN 0.968 nan 8.280 nan 0.000 0.529 200 G N 1.383 110.033 108.800 -0.251 0.000 2.367 200 G HA2 0.396 4.356 3.960 0.000 0.000 0.272 200 G HA3 0.396 4.356 3.960 0.000 0.000 0.272 200 G C -1.393 173.528 174.900 0.036 0.000 1.271 200 G CA -0.263 44.887 45.100 0.084 0.000 0.893 200 G HN 0.595 nan 8.290 nan 0.000 0.485 201 M N -1.165 118.556 119.600 0.201 0.000 2.949 201 M HA 0.751 5.231 4.480 0.000 0.000 0.270 201 M C -1.317 174.964 176.300 -0.032 0.000 1.221 201 M CA -1.048 54.333 55.300 0.135 0.000 0.818 201 M CB 2.186 34.765 32.600 -0.034 0.000 1.635 201 M HN 1.213 nan 8.290 nan 0.000 0.492 202 H N -1.039 117.821 119.070 -0.350 0.000 2.930 202 H HA 0.909 5.465 4.556 0.000 0.000 0.371 202 H C -1.587 173.462 175.328 -0.465 0.000 1.169 202 H CA -0.865 54.715 56.048 -0.780 0.000 1.157 202 H CB 1.639 30.191 29.762 -2.017 0.000 1.789 202 H HN 0.968 nan 8.280 nan 0.000 0.547 203 R N 0.920 121.262 120.500 -0.263 0.000 2.739 203 R HA 0.520 4.860 4.340 0.000 0.000 0.271 203 R C -1.464 174.720 176.300 -0.194 0.000 1.010 203 R CA -0.983 55.012 56.100 -0.174 0.000 0.897 203 R CB 1.389 31.647 30.300 -0.071 0.000 1.236 203 R HN 0.602 nan 8.270 nan 0.000 0.466 204 T N 1.111 115.518 114.554 -0.244 0.000 2.870 204 T HA 0.345 4.695 4.350 0.000 0.000 0.300 204 T C 0.263 174.489 174.700 -0.790 0.000 0.989 204 T CA 0.289 62.117 62.100 -0.454 0.000 1.139 204 T CB 1.052 69.692 68.868 -0.379 0.000 0.920 204 T HN 0.633 nan 8.240 nan 0.000 0.537 205 G N 1.636 109.845 108.800 -0.984 0.000 2.388 205 G HA2 0.606 4.566 3.960 0.000 0.000 0.330 205 G HA3 0.606 4.566 3.960 0.000 0.000 0.330 205 G C -0.952 173.284 174.900 -1.107 0.000 1.142 205 G CA -0.782 43.668 45.100 -1.084 0.000 0.908 205 G HN 0.625 nan 8.290 nan 0.000 0.473 206 F N 1.597 121.451 119.950 -0.159 0.000 2.334 206 F HA 0.650 5.178 4.527 0.000 0.000 0.367 206 F C 0.916 176.727 175.800 0.019 0.000 1.115 206 F CA 0.135 58.093 58.000 -0.069 0.000 1.116 206 F CB 1.550 40.515 39.000 -0.058 0.000 1.230 206 F HN 0.877 nan 8.300 nan 0.000 0.484 207 G N 2.307 111.198 108.800 0.151 0.000 2.347 207 G HA2 0.002 3.962 3.960 0.000 0.000 0.321 207 G HA3 0.002 3.962 3.960 0.000 0.000 0.321 207 G C -1.758 173.265 174.900 0.204 0.000 1.412 207 G CA -1.437 43.751 45.100 0.147 0.000 0.990 207 G HN 0.598 nan 8.290 nan 0.000 0.637 208 N N 0.406 119.177 118.700 0.117 0.000 2.441 208 N HA 0.184 4.924 4.740 0.000 0.000 0.251 208 N C 1.773 177.254 175.510 -0.048 0.000 1.242 208 N CA 0.462 53.556 53.050 0.074 0.000 0.898 208 N CB 0.320 38.837 38.487 0.051 0.000 1.100 208 N HN 0.734 nan 8.380 nan 0.000 0.443 209 W N 4.032 125.249 121.300 -0.139 0.000 2.402 209 W HA -0.098 4.562 4.660 0.000 0.000 0.286 209 W C 0.932 177.327 176.519 -0.206 0.000 1.221 209 W CA 0.441 57.624 57.345 -0.269 0.000 1.257 209 W CB -0.505 28.908 29.460 -0.079 0.000 1.120 209 W HN 0.540 nan 8.180 nan 0.000 0.551 210 R N 0.358 120.132 120.500 -1.211 0.000 2.073 210 R HA -0.149 4.191 4.340 0.000 0.000 0.234 210 R C 2.319 178.368 176.300 -0.418 0.000 1.134 210 R CA 1.875 57.345 56.100 -1.051 0.000 0.952 210 R CB -0.472 29.193 30.300 -1.057 0.000 0.850 210 R HN 0.092 nan 8.270 nan 0.000 0.433 211 I N 0.735 121.085 120.570 -0.366 0.000 2.394 211 I HA -0.166 4.004 4.170 0.000 0.000 0.251 211 I C 2.331 178.211 176.117 -0.395 0.000 1.136 211 I CA 1.141 62.208 61.300 -0.389 0.000 1.425 211 I CB -1.239 36.533 38.000 -0.379 0.000 1.079 211 I HN 0.170 nan 8.210 nan 0.000 0.425 212 A N -0.281 122.285 122.820 -0.424 0.000 1.898 212 A HA -0.212 4.108 4.320 0.000 0.000 0.214 212 A C 2.617 179.741 177.584 -0.768 0.000 1.183 212 A CA 1.347 53.111 52.037 -0.457 0.000 0.622 212 A CB -1.221 17.491 19.000 -0.480 0.000 0.824 212 A HN 0.516 nan 8.150 nan 0.000 0.444 213 C N 0.403 119.157 119.300 -0.909 0.000 2.429 213 C HA -0.117 4.343 4.460 0.000 0.000 0.277 213 C C 2.444 176.955 174.990 -0.799 0.000 1.262 213 C CA 1.592 59.880 59.018 -1.217 0.000 1.733 213 C CB -1.357 26.141 27.740 -0.404 0.000 2.010 213 C HN 0.682 nan 8.230 nan 0.000 0.483 214 E N 0.331 120.163 120.200 -0.614 0.000 2.338 214 E HA -0.182 4.169 4.350 0.000 0.000 0.197 214 E C 2.006 177.995 176.600 -1.017 0.000 1.007 214 E CA 0.890 56.802 56.400 -0.813 0.000 0.849 214 E CB -0.421 29.038 29.700 -0.401 0.000 0.774 214 E HN 0.752 nan 8.360 nan 0.000 0.506 215 N N 1.191 119.433 118.700 -0.764 0.000 2.142 215 N HA -0.126 4.614 4.740 0.000 0.000 0.186 215 N C 2.077 177.117 175.510 -0.784 0.000 1.023 215 N CA 1.388 53.998 53.050 -0.734 0.000 0.852 215 N CB -0.190 37.951 38.487 -0.578 0.000 0.998 215 N HN 0.142 nan 8.380 nan 0.000 0.424 216 G N 0.667 109.139 108.800 -0.547 0.000 2.503 216 G HA2 -0.254 3.706 3.960 0.000 0.000 0.221 216 G HA3 -0.254 3.706 3.960 0.000 0.000 0.221 216 G C 1.043 175.861 174.900 -0.137 0.000 1.131 216 G CA 1.143 46.104 45.100 -0.231 0.000 0.756 216 G HN 0.561 nan 8.290 nan 0.000 0.572 217 F N -0.333 119.511 119.950 -0.178 0.000 2.684 217 F HA 0.460 4.987 4.527 0.000 0.000 0.298 217 F C -0.087 175.650 175.800 -0.106 0.000 1.120 217 F CA -1.705 56.210 58.000 -0.141 0.000 1.332 217 F CB -0.024 38.868 39.000 -0.179 0.000 0.986 217 F HN -0.126 nan 8.300 nan 0.000 0.524 218 D N 1.828 122.080 120.400 -0.245 0.000 2.295 218 D HA 0.069 4.709 4.640 0.000 0.000 0.248 218 D C 0.185 176.561 176.300 0.127 0.000 1.154 218 D CA -0.055 53.894 54.000 -0.086 0.000 0.857 218 D CB 0.754 41.447 40.800 -0.178 0.000 1.117 218 D HN 0.226 nan 8.370 nan 0.000 0.468 219 N N 2.405 121.117 118.700 0.019 0.000 2.383 219 N HA 0.021 4.762 4.740 0.000 0.000 0.192 219 N C 0.578 176.111 175.510 0.038 0.000 1.141 219 N CA 0.015 53.047 53.050 -0.029 0.000 0.851 219 N CB 0.929 39.278 38.487 -0.230 0.000 0.976 219 N HN 0.407 nan 8.380 nan 0.000 0.465 220 A N 0.239 123.107 122.820 0.081 0.000 2.431 220 A HA -0.003 4.317 4.320 0.000 0.000 0.239 220 A C 1.362 178.970 177.584 0.039 0.000 1.230 220 A CA -0.163 51.912 52.037 0.063 0.000 0.928 220 A CB -0.392 18.657 19.000 0.082 0.000 1.006 220 A HN 0.377 nan 8.150 nan 0.000 0.520 221 H N -0.239 118.803 119.070 -0.046 0.000 2.539 221 H HA 0.223 4.779 4.556 0.000 0.000 0.269 221 H C 1.309 176.595 175.328 -0.069 0.000 0.980 221 H CA 0.207 56.206 56.048 -0.081 0.000 1.152 221 H CB -0.452 29.232 29.762 -0.130 0.000 1.407 221 H HN 0.435 nan 8.280 nan 0.000 0.564 222 I N 0.875 121.195 120.570 -0.416 0.000 2.300 222 I HA -0.315 3.855 4.170 0.000 0.000 0.252 222 I C 2.429 178.470 176.117 -0.127 0.000 1.119 222 I CA 0.976 62.114 61.300 -0.269 0.000 1.384 222 I CB -0.307 37.633 38.000 -0.101 0.000 1.062 222 I HN 0.231 nan 8.210 nan 0.000 0.426 223 L N 0.112 121.277 121.223 -0.098 0.000 2.187 223 L HA -0.221 4.119 4.340 0.000 0.000 0.213 223 L C 2.428 179.241 176.870 -0.094 0.000 1.100 223 L CA 1.002 55.810 54.840 -0.053 0.000 0.765 223 L CB -0.233 41.806 42.059 -0.034 0.000 0.904 223 L HN 0.060 nan 8.230 nan 0.000 0.437 224 V N -1.026 118.766 119.914 -0.204 0.000 2.720 224 V HA -0.284 3.836 4.120 0.000 0.000 0.256 224 V C 1.884 177.731 176.094 -0.412 0.000 1.082 224 V CA 1.465 63.577 62.300 -0.314 0.000 1.101 224 V CB -0.798 30.786 31.823 -0.398 0.000 0.693 224 V HN 0.529 nan 8.190 nan 0.000 0.479 225 H N 0.009 119.003 119.070 -0.128 0.000 2.586 225 H HA 0.095 4.651 4.556 0.000 0.000 0.273 225 H C 2.089 177.447 175.328 0.050 0.000 0.997 225 H CA 0.528 56.502 56.048 -0.123 0.000 1.177 225 H CB 0.110 29.711 29.762 -0.268 0.000 1.471 225 H HN 0.602 nan 8.280 nan 0.000 0.538 226 K N 0.834 121.314 120.400 0.133 0.000 2.144 226 K HA -0.180 4.141 4.320 0.000 0.000 0.209 226 K C 0.302 177.070 176.600 0.282 0.000 1.047 226 K CA 2.099 58.488 56.287 0.170 0.000 0.927 226 K CB 0.050 32.617 32.500 0.112 0.000 0.716 226 K HN -0.001 nan 8.250 nan 0.000 0.454 227 D N 0.345 120.888 120.400 0.237 0.000 2.369 227 D HA 0.077 4.717 4.640 0.000 0.000 0.211 227 D C -0.407 176.065 176.300 0.287 0.000 1.077 227 D CA -0.126 54.035 54.000 0.269 0.000 0.842 227 D CB -0.051 40.811 40.800 0.104 0.000 0.947 227 D HN 0.175 nan 8.370 nan 0.000 0.509 228 N N 0.597 119.476 118.700 0.298 0.000 2.407 228 N HA -0.023 4.717 4.740 0.000 0.000 0.250 228 N C 1.331 177.030 175.510 0.315 0.000 1.236 228 N CA 0.387 53.612 53.050 0.291 0.000 0.879 228 N CB 0.891 39.603 38.487 0.374 0.000 1.088 228 N HN -0.071 nan 8.380 nan 0.000 0.450 229 T N 1.447 116.133 114.554 0.221 0.000 2.788 229 T HA -0.138 4.212 4.350 0.000 0.000 0.268 229 T C 1.845 176.601 174.700 0.093 0.000 1.044 229 T CA 0.633 62.831 62.100 0.163 0.000 1.139 229 T CB -0.103 68.818 68.868 0.088 0.000 0.867 229 T HN 0.553 nan 8.240 nan 0.000 0.454 230 I N 1.093 121.701 120.570 0.064 0.000 2.454 230 I HA -0.153 4.017 4.170 0.000 0.000 0.254 230 I C 2.122 178.038 176.117 -0.336 0.000 1.156 230 I CA 0.909 62.133 61.300 -0.126 0.000 1.433 230 I CB -0.046 37.900 38.000 -0.090 0.000 1.082 230 I HN 0.059 nan 8.210 nan 0.000 0.432 231 V N 0.763 120.626 119.914 -0.084 0.000 2.295 231 V HA -0.314 3.806 4.120 0.000 0.000 0.246 231 V C 2.087 177.950 176.094 -0.385 0.000 1.049 231 V CA 2.303 64.528 62.300 -0.126 0.000 1.024 231 V CB -1.039 30.793 31.823 0.015 0.000 0.648 231 V HN 0.529 nan 8.190 nan 0.000 0.447 232 H N -0.361 118.680 119.070 -0.048 0.000 2.544 232 H HA 0.299 4.855 4.556 0.000 0.000 0.269 232 H C 2.081 177.333 175.328 -0.126 0.000 0.970 232 H CA 0.891 56.907 56.048 -0.053 0.000 1.219 232 H CB -0.169 29.591 29.762 -0.003 0.000 1.421 232 H HN 0.424 nan 8.280 nan 0.000 0.555 233 A N 0.734 123.488 122.820 -0.110 0.000 1.970 233 A HA -0.043 4.277 4.320 0.000 0.000 0.216 233 A C 1.711 179.132 177.584 -0.271 0.000 1.170 233 A CA 0.957 52.904 52.037 -0.150 0.000 0.645 233 A CB -0.027 18.882 19.000 -0.152 0.000 0.816 233 A HN 0.196 nan 8.150 nan 0.000 0.447 234 M N -0.890 118.392 119.600 -0.530 0.000 2.494 234 M HA 0.096 4.576 4.480 0.000 0.000 0.232 234 M C 0.098 176.084 176.300 -0.523 0.000 1.137 234 M CA 0.413 55.263 55.300 -0.750 0.000 1.012 234 M CB -1.147 30.405 32.600 -1.747 0.000 1.567 234 M HN 0.456 nan 8.290 nan 0.000 0.486 235 D N -0.036 120.201 120.400 -0.272 0.000 2.837 235 D HA -0.175 4.465 4.640 0.000 0.000 0.230 235 D C -1.014 175.338 176.300 0.087 0.000 1.152 235 D CA 0.697 54.663 54.000 -0.057 0.000 0.736 235 D CB -0.316 40.481 40.800 -0.005 0.000 1.084 235 D HN 0.309 nan 8.370 nan 0.000 0.429 236 W N -0.311 120.958 121.300 -0.052 0.000 2.261 236 W HA 0.499 5.159 4.660 0.000 0.000 0.323 236 W C 0.376 176.864 176.519 -0.052 0.000 1.243 236 W CA -0.726 56.593 57.345 -0.044 0.000 1.210 236 W CB 0.571 30.005 29.460 -0.043 0.000 1.149 236 W HN -0.254 nan 8.180 nan 0.000 0.562 237 V N 6.053 126.099 119.914 0.219 0.000 2.266 237 V HA 0.160 4.280 4.120 0.000 0.000 0.266 237 V C 0.481 176.642 176.094 0.112 0.000 1.036 237 V CA -0.815 61.565 62.300 0.134 0.000 0.828 237 V CB -0.290 31.599 31.823 0.110 0.000 1.081 237 V HN 0.315 nan 8.190 nan 0.000 0.449 238 L N 6.035 127.328 121.223 0.117 0.000 2.492 238 L HA 0.241 4.581 4.340 0.000 0.000 0.280 238 L C -1.565 175.347 176.870 0.070 0.000 1.240 238 L CA -0.930 53.966 54.840 0.093 0.000 0.831 238 L CB 0.392 42.522 42.059 0.118 0.000 1.100 238 L HN 0.369 nan 8.230 nan 0.000 0.505 239 P HA 0.192 nan 4.420 nan 0.000 0.284 239 P C 0.631 177.955 177.300 0.040 0.000 1.258 239 P CA -0.651 62.473 63.100 0.040 0.000 0.824 239 P CB 1.318 33.032 31.700 0.022 0.000 1.038 240 L N 0.424 121.669 121.223 0.037 0.000 2.081 240 L HA -0.003 4.337 4.340 0.000 0.000 0.212 240 L C 1.500 178.385 176.870 0.026 0.000 1.080 240 L CA 2.067 56.927 54.840 0.033 0.000 0.754 240 L CB -0.879 41.199 42.059 0.032 0.000 0.893 240 L HN 0.686 nan 8.230 nan 0.000 0.433 241 G N -1.456 107.362 108.800 0.031 0.000 2.340 241 G HA2 0.471 4.431 3.960 0.000 0.000 0.299 241 G HA3 0.471 4.431 3.960 0.000 0.000 0.299 241 G C -1.910 173.023 174.900 0.055 0.000 1.291 241 G CA -0.825 44.296 45.100 0.035 0.000 0.841 241 G HN -0.085 nan 8.290 nan 0.000 0.500 242 L N -0.095 121.187 121.223 0.099 0.000 2.381 242 L HA 0.729 5.069 4.340 0.000 0.000 0.268 242 L C -0.753 176.319 176.870 0.335 0.000 0.997 242 L CA -0.804 54.146 54.840 0.183 0.000 0.818 242 L CB 2.113 44.266 42.059 0.156 0.000 1.310 242 L HN 0.364 nan 8.230 nan 0.000 0.416 243 L N 3.497 124.891 121.223 0.285 0.000 2.346 243 L HA 0.631 4.971 4.340 0.000 0.000 0.274 243 L C -2.383 174.434 176.870 -0.089 0.000 1.007 243 L CA -1.788 53.146 54.840 0.157 0.000 0.818 243 L CB 2.210 44.298 42.059 0.049 0.000 1.284 243 L HN 0.330 nan 8.230 nan 0.000 0.424 244 P HA 0.125 nan 4.420 nan 0.000 0.279 244 P C -0.018 177.030 177.300 -0.419 0.000 1.239 244 P CA -0.326 62.213 63.100 -0.936 0.000 0.789 244 P CB 1.534 32.646 31.700 -0.981 0.000 0.933 245 T N -1.759 112.577 114.554 -0.362 0.000 2.990 245 T HA 0.150 4.500 4.350 0.000 0.000 0.250 245 T C 0.800 175.410 174.700 -0.150 0.000 1.041 245 T CA 0.148 62.136 62.100 -0.187 0.000 1.010 245 T CB -0.217 68.576 68.868 -0.125 0.000 1.003 245 T HN 0.543 nan 8.240 nan 0.000 0.499 246 S N -0.217 115.375 115.700 -0.180 0.000 2.667 246 S HA 0.557 5.027 4.470 0.000 0.000 0.292 246 S C -0.144 174.399 174.600 -0.094 0.000 1.126 246 S CA -0.624 57.511 58.200 -0.108 0.000 0.881 246 S CB 1.862 65.015 63.200 -0.078 0.000 1.132 246 S HN -0.111 nan 8.310 nan 0.000 0.492 247 D N 0.676 121.053 120.400 -0.039 0.000 2.269 247 D HA 0.015 4.656 4.640 0.000 0.000 0.208 247 D C 0.511 176.835 176.300 0.040 0.000 0.963 247 D CA 1.181 55.179 54.000 -0.004 0.000 0.864 247 D CB -0.107 40.700 40.800 0.012 0.000 0.936 247 D HN 0.750 nan 8.370 nan 0.000 0.505 248 D N -0.383 120.049 120.400 0.054 0.000 2.491 248 D HA -0.038 4.602 4.640 0.000 0.000 0.228 248 D C 1.668 178.119 176.300 0.252 0.000 1.183 248 D CA -0.181 53.903 54.000 0.140 0.000 0.827 248 D CB -1.360 39.510 40.800 0.116 0.000 0.989 248 D HN 0.234 nan 8.370 nan 0.000 0.494 249 C N -0.663 118.730 119.300 0.154 0.000 2.430 249 C HA 0.232 4.692 4.460 0.000 0.000 0.288 249 C C 0.826 176.167 174.990 0.584 0.000 1.448 249 C CA -0.531 58.621 59.018 0.222 0.000 1.784 249 C CB -1.430 26.075 27.740 -0.391 0.000 1.776 249 C HN 0.334 nan 8.230 nan 0.000 0.547 250 I N 0.894 121.712 120.570 0.413 0.000 2.498 250 I HA 0.569 4.739 4.170 0.000 0.000 0.290 250 I C -0.047 176.203 176.117 0.220 0.000 1.032 250 I CA -0.472 60.989 61.300 0.268 0.000 1.073 250 I CB 1.769 39.916 38.000 0.245 0.000 1.251 250 I HN 0.135 nan 8.210 nan 0.000 0.426 251 A N 6.338 129.195 122.820 0.063 0.000 2.260 251 A HA 0.716 5.036 4.320 0.000 0.000 0.314 251 A C -0.608 177.026 177.584 0.085 0.000 1.257 251 A CA -0.473 51.669 52.037 0.174 0.000 0.871 251 A CB 0.928 20.102 19.000 0.291 0.000 1.166 251 A HN 0.439 nan 8.150 nan 0.000 0.522 252 V N 3.588 123.579 119.914 0.128 0.000 2.407 252 V HA 0.389 4.509 4.120 0.000 0.000 0.278 252 V C -0.155 176.004 176.094 0.107 0.000 1.037 252 V CA -0.321 62.050 62.300 0.117 0.000 0.900 252 V CB 1.331 33.234 31.823 0.133 0.000 0.983 252 V HN 0.612 nan 8.190 nan 0.000 0.459 253 V N 5.093 125.074 119.914 0.112 0.000 2.448 253 V HA 0.524 4.644 4.120 0.000 0.000 0.295 253 V C 0.210 176.276 176.094 -0.046 0.000 1.025 253 V CA -0.476 61.875 62.300 0.085 0.000 0.859 253 V CB 1.446 33.386 31.823 0.195 0.000 0.988 253 V HN 1.060 nan 8.190 nan 0.000 0.431 254 E N 1.070 121.158 120.200 -0.187 0.000 3.586 254 E HA 0.257 4.607 4.350 0.000 0.000 0.175 254 E C -1.055 175.202 176.600 -0.572 0.000 0.980 254 E CA -0.652 55.395 56.400 -0.589 0.000 1.391 254 E CB 0.338 29.626 29.700 -0.687 0.000 1.101 254 E HN 0.708 nan 8.360 nan 0.000 0.440 255 D N 2.315 122.533 120.400 -0.305 0.000 2.357 255 D HA -0.037 4.603 4.640 0.000 0.000 0.242 255 D C 1.130 177.262 176.300 -0.280 0.000 1.153 255 D CA -0.141 53.729 54.000 -0.216 0.000 0.918 255 D CB 0.953 41.682 40.800 -0.119 0.000 1.181 255 D HN 0.128 nan 8.370 nan 0.000 0.435 256 D N 0.742 121.038 120.400 -0.173 0.000 2.120 256 D HA -0.261 4.379 4.640 0.000 0.000 0.191 256 D C 0.497 176.666 176.300 -0.219 0.000 0.994 256 D CA 1.010 54.929 54.000 -0.136 0.000 0.838 256 D CB -0.473 40.312 40.800 -0.025 0.000 0.976 256 D HN 0.405 nan 8.370 nan 0.000 0.447 257 D N 1.117 121.428 120.400 -0.148 0.000 2.416 257 D HA 0.381 5.021 4.640 0.000 0.000 0.240 257 D C 0.255 176.404 176.300 -0.251 0.000 1.250 257 D CA 0.490 54.399 54.000 -0.153 0.000 0.967 257 D CB 0.041 40.846 40.800 0.009 0.000 1.059 257 D HN 0.469 nan 8.370 nan 0.000 0.512 258 G N 3.384 111.809 108.800 -0.625 0.000 2.361 258 G HA2 0.034 3.994 3.960 0.000 0.000 0.305 258 G HA3 0.034 3.994 3.960 0.000 0.000 0.305 258 G C -3.199 171.472 174.900 -0.382 0.000 1.367 258 G CA -1.064 43.828 45.100 -0.346 0.000 0.951 258 G HN 0.213 nan 8.290 nan 0.000 0.615 259 P HA 0.329 nan 4.420 nan 0.000 0.272 259 P C -0.766 176.402 177.300 -0.220 0.000 1.223 259 P CA -0.101 62.837 63.100 -0.269 0.000 0.784 259 P CB 0.547 31.932 31.700 -0.525 0.000 0.923 260 K N 2.227 122.509 120.400 -0.196 0.000 2.367 260 K HA 0.716 5.037 4.320 0.000 0.000 0.263 260 K C 0.357 176.936 176.600 -0.036 0.000 1.000 260 K CA -0.279 55.898 56.287 -0.184 0.000 0.891 260 K CB 1.483 33.850 32.500 -0.222 0.000 1.117 260 K HN 0.776 nan 8.250 nan 0.000 0.443 261 G N 1.531 110.380 108.800 0.082 0.000 2.510 261 G HA2 0.504 4.464 3.960 0.000 0.000 0.277 261 G HA3 0.504 4.464 3.960 0.000 0.000 0.277 261 G C -1.416 173.638 174.900 0.256 0.000 1.223 261 G CA -0.738 44.466 45.100 0.175 0.000 0.887 261 G HN 0.456 nan 8.290 nan 0.000 0.485 262 M N -1.692 118.028 119.600 0.201 0.000 2.575 262 M HA 0.901 5.381 4.480 0.000 0.000 0.284 262 M C -1.435 174.812 176.300 -0.088 0.000 1.253 262 M CA -1.084 54.253 55.300 0.061 0.000 0.861 262 M CB 2.554 35.172 32.600 0.030 0.000 1.733 262 M HN 0.634 nan 8.290 nan 0.000 0.462 263 M N 2.467 121.874 119.600 -0.321 0.000 2.253 263 M HA 0.438 4.918 4.480 0.000 0.000 0.314 263 M C -1.637 174.337 176.300 -0.543 0.000 1.019 263 M CA -0.036 54.910 55.300 -0.589 0.000 0.932 263 M CB 2.323 34.183 32.600 -1.233 0.000 1.606 263 M HN 0.758 nan 8.290 nan 0.000 0.430 264 Q N 3.781 123.365 119.800 -0.360 0.000 2.274 264 Q HA 0.214 4.554 4.340 0.000 0.000 0.256 264 Q C -1.110 174.803 176.000 -0.145 0.000 0.927 264 Q CA 0.060 55.753 55.803 -0.184 0.000 0.939 264 Q CB 0.858 29.466 28.738 -0.218 0.000 1.201 264 Q HN 0.807 nan 8.270 nan 0.000 0.426 265 W N 4.209 125.701 121.300 0.319 0.000 1.303 265 W HA 0.184 4.844 4.660 0.000 0.000 0.478 265 W C -0.224 176.507 176.519 0.353 0.000 0.604 265 W CA -0.464 57.077 57.345 0.327 0.000 2.319 265 W CB -0.153 29.498 29.460 0.319 0.000 1.443 265 W HN 0.346 nan 8.180 nan 0.000 0.249 266 L N 1.631 123.043 121.223 0.314 0.000 2.452 266 L HA 0.154 4.494 4.340 0.000 0.000 0.267 266 L C 0.595 177.738 176.870 0.455 0.000 1.188 266 L CA -0.580 54.364 54.840 0.173 0.000 0.821 266 L CB 0.001 42.037 42.059 -0.038 0.000 1.102 266 L HN 0.266 nan 8.230 nan 0.000 0.470 267 F N -0.364 119.690 119.950 0.174 0.000 3.071 267 F HA -0.235 4.292 4.527 0.000 0.000 0.295 267 F C 0.572 176.481 175.800 0.181 0.000 0.919 267 F CA 0.902 59.017 58.000 0.192 0.000 1.050 267 F CB -2.033 37.129 39.000 0.270 0.000 1.040 267 F HN 0.738 nan 8.300 nan 0.000 0.692 268 T N -4.413 110.301 114.554 0.267 0.000 2.778 268 T HA 0.434 4.785 4.350 0.000 0.000 0.293 268 T C 0.558 175.338 174.700 0.134 0.000 1.144 268 T CA -0.301 61.910 62.100 0.184 0.000 1.010 268 T CB 1.996 70.981 68.868 0.195 0.000 1.325 268 T HN 0.092 nan 8.240 nan 0.000 0.515 269 D N -0.366 120.072 120.400 0.064 0.000 2.363 269 D HA 0.000 4.640 4.640 0.000 0.000 0.226 269 D C 1.016 177.326 176.300 0.016 0.000 1.020 269 D CA 0.028 54.050 54.000 0.036 0.000 0.892 269 D CB 0.038 40.840 40.800 0.004 0.000 0.900 269 D HN 0.584 nan 8.370 nan 0.000 0.531 270 K N -0.628 119.802 120.400 0.050 0.000 2.366 270 K HA 0.007 4.327 4.320 0.000 0.000 0.198 270 K C -0.209 176.250 176.600 -0.234 0.000 1.044 270 K CA 0.452 56.709 56.287 -0.049 0.000 0.973 270 K CB 0.172 32.710 32.500 0.065 0.000 0.767 270 K HN 0.164 nan 8.250 nan 0.000 0.475 271 W N 0.791 122.118 121.300 0.046 0.000 2.543 271 W HA 0.398 5.058 4.660 0.000 0.000 0.318 271 W C -1.021 175.467 176.519 -0.052 0.000 1.002 271 W CA -0.707 56.640 57.345 0.004 0.000 1.302 271 W CB 1.338 30.795 29.460 -0.006 0.000 1.299 271 W HN -0.155 nan 8.180 nan 0.000 0.424 272 A N 5.860 128.755 122.820 0.125 0.000 2.301 272 A HA 0.775 5.095 4.320 0.000 0.000 0.312 272 A C -2.345 175.274 177.584 0.060 0.000 1.182 272 A CA -1.625 50.447 52.037 0.059 0.000 0.826 272 A CB 0.521 19.534 19.000 0.023 0.000 1.134 272 A HN 0.301 nan 8.150 nan 0.000 0.501 273 P HA 0.276 nan 4.420 nan 0.000 0.279 273 P C -0.583 176.731 177.300 0.024 0.000 1.239 273 P CA -0.077 63.026 63.100 0.004 0.000 0.789 273 P CB 1.205 32.884 31.700 -0.035 0.000 0.933 274 V N 4.436 124.370 119.914 0.032 0.000 2.465 274 V HA 0.078 4.199 4.120 0.000 0.000 0.279 274 V C 1.386 177.498 176.094 0.030 0.000 1.045 274 V CA 0.008 62.328 62.300 0.033 0.000 0.938 274 V CB 0.965 32.811 31.823 0.038 0.000 0.986 274 V HN 0.440 nan 8.190 nan 0.000 0.467 275 L N 3.356 124.596 121.223 0.028 0.000 2.609 275 L HA 0.341 4.681 4.340 0.000 0.000 0.230 275 L C 0.842 177.730 176.870 0.029 0.000 1.064 275 L CA 0.694 55.552 54.840 0.030 0.000 0.873 275 L CB 0.062 42.139 42.059 0.029 0.000 1.139 275 L HN 0.865 nan 8.230 nan 0.000 0.490 276 E N -1.317 118.898 120.200 0.026 0.000 2.429 276 E HA 0.497 4.847 4.350 0.000 0.000 0.276 276 E C -1.135 175.478 176.600 0.021 0.000 0.953 276 E CA -0.888 55.526 56.400 0.024 0.000 0.787 276 E CB 1.830 31.543 29.700 0.021 0.000 1.307 276 E HN -0.053 nan 8.360 nan 0.000 0.458 277 N N 0.376 119.087 118.700 0.019 0.000 2.558 277 N HA 0.077 4.817 4.740 0.000 0.000 0.285 277 N C 0.000 175.519 175.510 0.014 0.000 1.112 277 N CA -0.144 52.916 53.050 0.017 0.000 0.857 277 N CB 1.415 39.912 38.487 0.017 0.000 1.376 277 N HN 0.516 nan 8.380 nan 0.000 0.526 278 Q N 0.737 120.545 119.800 0.013 0.000 2.167 278 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 278 Q C 0.847 176.853 176.000 0.010 0.000 0.970 278 Q CA 1.092 56.902 55.803 0.011 0.000 0.855 278 Q CB 0.110 28.854 28.738 0.010 0.000 0.911 278 Q HN 0.646 nan 8.270 nan 0.000 0.438 279 E N 1.239 121.445 120.200 0.009 0.000 2.038 279 E HA -0.182 4.168 4.350 0.000 0.000 0.195 279 E C 1.573 178.177 176.600 0.007 0.000 1.000 279 E CA 1.222 57.626 56.400 0.007 0.000 0.803 279 E CB -0.076 29.628 29.700 0.007 0.000 0.750 279 E HN 0.177 nan 8.360 nan 0.000 0.448 280 L N -0.888 120.340 121.223 0.008 0.000 2.418 280 L HA 0.265 4.605 4.340 0.000 0.000 0.218 280 L C 1.629 178.505 176.870 0.010 0.000 1.125 280 L CA 1.159 56.004 54.840 0.008 0.000 0.835 280 L CB -0.241 41.823 42.059 0.009 0.000 0.953 280 L HN 0.416 nan 8.230 nan 0.000 0.454 281 G N -0.426 108.381 108.800 0.011 0.000 2.149 281 G HA2 -0.242 3.718 3.960 0.000 0.000 0.235 281 G HA3 -0.242 3.718 3.960 0.000 0.000 0.235 281 G C 0.159 175.069 174.900 0.016 0.000 1.018 281 G CA -0.038 45.069 45.100 0.013 0.000 0.728 281 G HN 0.217 nan 8.290 nan 0.000 0.508 282 L N 0.316 121.550 121.223 0.017 0.000 2.379 282 L HA 0.797 5.137 4.340 0.000 0.000 0.269 282 L C 0.393 177.277 176.870 0.024 0.000 1.084 282 L CA -0.702 54.151 54.840 0.022 0.000 0.802 282 L CB 1.565 43.637 42.059 0.023 0.000 1.175 282 L HN 0.318 nan 8.230 nan 0.000 0.448 283 K N 2.232 122.648 120.400 0.028 0.000 2.579 283 K HA 0.319 4.639 4.320 0.000 0.000 0.257 283 K C -2.121 174.500 176.600 0.035 0.000 0.950 283 K CA -0.516 55.788 56.287 0.029 0.000 0.862 283 K CB 0.941 33.456 32.500 0.025 0.000 1.317 283 K HN 0.297 nan 8.250 nan 0.000 0.436 284 V N 3.269 123.206 119.914 0.037 0.000 2.539 284 V HA 0.359 4.479 4.120 0.000 0.000 0.292 284 V C 0.929 177.048 176.094 0.042 0.000 1.045 284 V CA -0.021 62.305 62.300 0.044 0.000 0.945 284 V CB 1.367 33.219 31.823 0.048 0.000 0.993 284 V HN 0.947 nan 8.190 nan 0.000 0.464 285 E N 2.498 122.725 120.200 0.045 0.000 2.810 285 E HA 0.324 4.674 4.350 0.000 0.000 0.214 285 E C 0.340 176.968 176.600 0.048 0.000 0.980 285 E CA -0.165 56.260 56.400 0.042 0.000 1.159 285 E CB 0.937 30.660 29.700 0.038 0.000 1.047 285 E HN 0.674 nan 8.360 nan 0.000 0.484 286 G N 2.111 110.944 108.800 0.055 0.000 2.814 286 G HA2 0.402 4.362 3.960 0.000 0.000 0.300 286 G HA3 0.402 4.362 3.960 0.000 0.000 0.300 286 G C 0.220 175.159 174.900 0.065 0.000 1.406 286 G CA -0.905 44.232 45.100 0.063 0.000 1.041 286 G HN 0.283 nan 8.290 nan 0.000 0.532 287 L N 0.001 121.260 121.223 0.060 0.000 2.855 287 L HA 0.440 4.780 4.340 0.000 0.000 0.245 287 L C 0.447 177.350 176.870 0.054 0.000 1.276 287 L CA -0.462 54.411 54.840 0.056 0.000 1.118 287 L CB -0.412 41.679 42.059 0.054 0.000 1.444 287 L HN 0.091 nan 8.230 nan 0.000 0.440 288 K N 1.742 122.186 120.400 0.073 0.000 2.312 288 K HA 0.617 4.937 4.320 0.000 0.000 0.287 288 K C 0.320 176.930 176.600 0.016 0.000 1.062 288 K CA 0.211 56.552 56.287 0.090 0.000 0.934 288 K CB 1.566 34.170 32.500 0.173 0.000 1.027 288 K HN 0.562 nan 8.250 nan 0.000 0.478 289 G N 1.951 110.670 108.800 -0.136 0.000 2.634 289 G HA2 0.425 4.385 3.960 0.000 0.000 0.309 289 G HA3 0.425 4.385 3.960 0.000 0.000 0.309 289 G C -1.702 172.841 174.900 -0.594 0.000 1.299 289 G CA -0.684 44.127 45.100 -0.482 0.000 0.798 289 G HN 0.465 nan 8.290 nan 0.000 0.490 290 R N -0.558 119.570 120.500 -0.620 0.000 2.740 290 R HA 0.591 4.931 4.340 0.000 0.000 0.282 290 R C -1.044 175.074 176.300 -0.303 0.000 0.969 290 R CA -0.685 55.144 56.100 -0.452 0.000 0.918 290 R CB 1.018 30.981 30.300 -0.560 0.000 1.175 290 R HN 0.542 nan 8.270 nan 0.000 0.464 291 H N 3.715 122.589 119.070 -0.326 0.000 2.562 291 H HA 0.300 4.856 4.556 0.000 0.000 0.314 291 H C -0.866 173.980 175.328 -0.803 0.000 1.079 291 H CA 0.089 55.600 56.048 -0.895 0.000 1.349 291 H CB 0.914 30.385 29.762 -0.484 0.000 1.432 291 H HN 0.641 nan 8.280 nan 0.000 0.479 292 Y N 0.165 119.874 120.300 -0.984 0.000 2.713 292 Y HA 0.580 5.130 4.550 0.000 0.000 0.335 292 Y C -1.292 174.266 175.900 -0.571 0.000 1.222 292 Y CA -1.346 56.267 58.100 -0.812 0.000 1.061 292 Y CB 1.684 39.970 38.460 -0.290 0.000 1.314 292 Y HN 0.497 nan 8.280 nan 0.000 0.453 293 R N 1.217 121.480 120.500 -0.396 0.000 2.548 293 R HA 0.624 4.964 4.340 0.000 0.000 0.280 293 R C -1.634 174.628 176.300 -0.063 0.000 1.061 293 R CA -0.409 55.606 56.100 -0.142 0.000 0.915 293 R CB 2.026 32.350 30.300 0.041 0.000 1.210 293 R HN 1.063 nan 8.270 nan 0.000 0.442 294 T N 0.224 114.752 114.554 -0.042 0.000 2.895 294 T HA 0.732 5.082 4.350 0.000 0.000 0.283 294 T C -0.326 174.312 174.700 -0.103 0.000 1.014 294 T CA -0.612 61.456 62.100 -0.055 0.000 1.037 294 T CB 1.648 70.512 68.868 -0.007 0.000 1.006 294 T HN 0.603 nan 8.240 nan 0.000 0.468 295 S N 0.366 116.004 115.700 -0.103 0.000 2.570 295 S HA 0.774 5.244 4.470 0.000 0.000 0.270 295 S C -1.324 173.155 174.600 -0.201 0.000 1.149 295 S CA -0.879 57.236 58.200 -0.141 0.000 0.837 295 S CB 1.708 64.884 63.200 -0.041 0.000 1.124 295 S HN 1.257 nan 8.310 nan 0.000 0.465 296 V N 1.343 121.078 119.914 -0.299 0.000 2.808 296 V HA 0.866 4.986 4.120 0.000 0.000 0.308 296 V C -1.055 174.887 176.094 -0.254 0.000 1.099 296 V CA -0.159 61.888 62.300 -0.422 0.000 0.920 296 V CB 1.706 32.949 31.823 -0.968 0.000 1.014 296 V HN 1.656 nan 8.190 nan 0.000 0.425 297 V N 4.138 123.920 119.914 -0.219 0.000 3.040 297 V HA 0.688 4.809 4.120 0.000 0.000 0.312 297 V C -0.396 175.776 176.094 0.129 0.000 1.115 297 V CA -1.090 61.162 62.300 -0.081 0.000 0.998 297 V CB 1.893 33.504 31.823 -0.353 0.000 1.042 297 V HN 0.868 nan 8.190 nan 0.000 0.433 298 L N 3.340 124.717 121.223 0.256 0.000 2.483 298 L HA 0.310 4.650 4.340 0.000 0.000 0.276 298 L C -1.175 175.764 176.870 0.115 0.000 1.213 298 L CA -1.013 53.991 54.840 0.273 0.000 0.843 298 L CB 1.169 43.324 42.059 0.159 0.000 1.107 298 L HN 0.622 nan 8.230 nan 0.000 0.487 299 P HA 0.063 nan 4.420 nan 0.000 0.249 299 P C 0.349 177.912 177.300 0.439 0.000 1.241 299 P CA 0.575 63.664 63.100 -0.019 0.000 0.781 299 P CB 0.464 31.908 31.700 -0.428 0.000 1.088 300 G N -0.875 108.170 108.800 0.408 0.000 2.511 300 G HA2 0.006 3.966 3.960 0.000 0.000 0.230 300 G HA3 0.006 3.966 3.960 0.000 0.000 0.230 300 G C -0.811 174.176 174.900 0.145 0.000 1.264 300 G CA -0.704 44.606 45.100 0.349 0.000 0.866 300 G HN 0.087 nan 8.290 nan 0.000 0.523 301 V N 0.970 120.819 119.914 -0.109 0.000 2.384 301 V HA 0.735 4.855 4.120 0.000 0.000 0.287 301 V C 0.429 176.353 176.094 -0.283 0.000 1.020 301 V CA -1.034 61.042 62.300 -0.373 0.000 0.850 301 V CB 1.620 33.085 31.823 -0.596 0.000 0.987 301 V HN 0.568 nan 8.190 nan 0.000 0.436 302 L N 5.403 126.518 121.223 -0.180 0.000 2.334 302 L HA 0.723 5.063 4.340 0.000 0.000 0.277 302 L C -0.312 176.525 176.870 -0.055 0.000 1.075 302 L CA -0.014 54.788 54.840 -0.062 0.000 0.804 302 L CB 1.318 43.445 42.059 0.114 0.000 1.174 302 L HN 0.833 nan 8.230 nan 0.000 0.438 303 M N 5.244 124.823 119.600 -0.035 0.000 2.263 303 M HA 0.548 5.028 4.480 0.000 0.000 0.295 303 M C -1.881 174.342 176.300 -0.128 0.000 1.028 303 M CA -0.625 54.648 55.300 -0.044 0.000 0.921 303 M CB 1.711 34.387 32.600 0.126 0.000 1.601 303 M HN 0.333 nan 8.290 nan 0.000 0.440 304 V N 4.623 124.400 119.914 -0.229 0.000 2.284 304 V HA 0.333 4.453 4.120 0.000 0.000 0.274 304 V C -0.292 175.668 176.094 -0.224 0.000 1.023 304 V CA -0.664 61.507 62.300 -0.214 0.000 0.808 304 V CB 0.933 32.562 31.823 -0.323 0.000 1.035 304 V HN 0.876 nan 8.190 nan 0.000 0.445 305 E N 3.164 123.214 120.200 -0.251 0.000 2.398 305 E HA 0.134 4.484 4.350 0.000 0.000 0.263 305 E C 0.624 176.930 176.600 -0.490 0.000 1.046 305 E CA -0.055 56.125 56.400 -0.368 0.000 0.908 305 E CB 0.153 29.599 29.700 -0.424 0.000 0.963 305 E HN 0.675 nan 8.360 nan 0.000 0.431 306 N N 1.324 119.766 118.700 -0.430 0.000 2.735 306 N HA -0.172 4.568 4.740 0.000 0.000 0.248 306 N C -1.899 173.514 175.510 -0.162 0.000 1.083 306 N CA 0.634 53.461 53.050 -0.372 0.000 0.703 306 N CB -0.470 37.598 38.487 -0.699 0.000 1.005 306 N HN 0.571 nan 8.380 nan 0.000 0.550 307 W N 0.269 121.374 121.300 -0.326 0.000 2.957 307 W HA 0.437 5.097 4.660 0.000 0.000 0.336 307 W C -2.349 173.991 176.519 -0.298 0.000 1.087 307 W CA -1.707 55.454 57.345 -0.306 0.000 1.235 307 W CB 1.699 30.953 29.460 -0.342 0.000 1.399 307 W HN -0.073 nan 8.180 nan 0.000 0.480 308 P HA 0.019 nan 4.420 nan 0.000 0.245 308 P C -0.477 176.471 177.300 -0.587 0.000 1.206 308 P CA 1.163 63.549 63.100 -1.190 0.000 0.781 308 P CB 1.167 32.240 31.700 -1.045 0.000 0.994 309 E N -0.556 119.451 120.200 -0.321 0.000 2.449 309 E HA 0.288 4.638 4.350 0.000 0.000 0.278 309 E C -0.789 175.738 176.600 -0.121 0.000 0.992 309 E CA -1.046 55.268 56.400 -0.143 0.000 0.807 309 E CB 1.063 30.766 29.700 0.006 0.000 1.350 309 E HN -0.035 nan 8.360 nan 0.000 0.462 310 E N 0.509 120.637 120.200 -0.120 0.000 2.481 310 E HA -0.059 4.291 4.350 0.000 0.000 0.263 310 E C -0.483 175.996 176.600 -0.201 0.000 0.992 310 E CA 0.952 57.209 56.400 -0.239 0.000 0.938 310 E CB -0.023 29.460 29.700 -0.362 0.000 0.933 310 E HN 0.623 nan 8.360 nan 0.000 0.453 311 H N -1.910 117.155 119.070 -0.007 0.000 3.882 311 H HA -0.174 4.382 4.556 0.000 0.000 0.165 311 H C -0.536 174.747 175.328 -0.075 0.000 0.896 311 H CA 0.478 56.510 56.048 -0.027 0.000 1.243 311 H CB -1.037 28.714 29.762 -0.018 0.000 0.958 311 H HN 0.171 nan 8.280 nan 0.000 0.400 312 V N 1.045 120.957 119.914 -0.004 0.000 2.581 312 V HA 0.605 4.725 4.120 0.000 0.000 0.303 312 V C -0.062 175.973 176.094 -0.099 0.000 1.041 312 V CA -0.384 61.880 62.300 -0.059 0.000 0.907 312 V CB 2.043 33.817 31.823 -0.082 0.000 0.994 312 V HN 0.083 nan 8.190 nan 0.000 0.442 313 V N 4.114 123.966 119.914 -0.103 0.000 2.876 313 V HA 0.585 4.705 4.120 0.000 0.000 0.312 313 V C -0.773 175.167 176.094 -0.257 0.000 1.085 313 V CA -0.390 61.778 62.300 -0.221 0.000 0.945 313 V CB 2.096 33.721 31.823 -0.330 0.000 1.017 313 V HN 1.024 nan 8.190 nan 0.000 0.428 314 Q N 3.811 123.442 119.800 -0.282 0.000 2.316 314 Q HA 0.552 4.892 4.340 0.000 0.000 0.264 314 Q C -2.064 173.721 176.000 -0.359 0.000 0.987 314 Q CA -0.512 55.189 55.803 -0.170 0.000 0.852 314 Q CB 1.799 30.558 28.738 0.035 0.000 1.287 314 Q HN 0.787 nan 8.270 nan 0.000 0.448 315 Y N 1.444 121.764 120.300 0.033 0.000 2.446 315 Y HA 0.449 4.999 4.550 0.000 0.000 0.345 315 Y C -0.381 175.449 175.900 -0.117 0.000 0.984 315 Y CA -0.830 57.188 58.100 -0.137 0.000 1.058 315 Y CB 2.267 40.618 38.460 -0.181 0.000 1.220 315 Y HN 0.538 nan 8.280 nan 0.000 0.455 316 E N 2.641 122.756 120.200 -0.142 0.000 2.314 316 E HA 0.296 4.646 4.350 0.000 0.000 0.272 316 E C -1.552 174.798 176.600 -0.416 0.000 0.884 316 E CA -0.826 55.492 56.400 -0.137 0.000 0.753 316 E CB 2.412 32.101 29.700 -0.018 0.000 1.213 316 E HN 0.489 nan 8.360 nan 0.000 0.432 317 W N 1.505 122.592 121.300 -0.354 0.000 2.781 317 W HA 0.379 5.040 4.660 0.000 0.000 0.345 317 W C -0.903 175.340 176.519 -0.460 0.000 1.085 317 W CA -0.653 56.524 57.345 -0.279 0.000 1.198 317 W CB 1.628 30.965 29.460 -0.206 0.000 1.423 317 W HN 0.600 nan 8.180 nan 0.000 0.532 318 Y N 0.806 121.423 120.300 0.527 0.000 2.592 318 Y HA 0.262 4.813 4.550 0.000 0.000 0.354 318 Y C 0.138 176.247 175.900 0.348 0.000 1.063 318 Y CA -0.758 57.624 58.100 0.471 0.000 1.205 318 Y CB 0.191 38.853 38.460 0.336 0.000 1.106 318 Y HN -0.142 nan 8.280 nan 0.000 0.649 319 V N 3.991 124.105 119.914 0.332 0.000 2.470 319 V HA 0.179 4.299 4.120 0.000 0.000 0.276 319 V C -2.153 173.891 176.094 -0.082 0.000 1.040 319 V CA -1.911 60.385 62.300 -0.006 0.000 1.008 319 V CB 0.642 32.400 31.823 -0.108 0.000 0.990 319 V HN 0.350 nan 8.190 nan 0.000 0.477 320 P HA 0.258 nan 4.420 nan 0.000 0.271 320 P C 0.444 177.653 177.300 -0.150 0.000 1.220 320 P CA 0.218 63.171 63.100 -0.244 0.000 0.768 320 P CB 0.851 32.225 31.700 -0.544 0.000 0.848 321 I N 0.665 121.217 120.570 -0.029 0.000 3.132 321 I HA 0.064 4.234 4.170 0.000 0.000 0.255 321 I C 1.298 177.432 176.117 0.028 0.000 1.118 321 I CA 0.892 62.206 61.300 0.024 0.000 1.463 321 I CB -0.019 38.020 38.000 0.065 0.000 1.356 321 I HN 0.397 nan 8.210 nan 0.000 0.463 322 T N -2.737 111.760 114.554 -0.095 0.000 2.604 322 T HA 0.170 4.520 4.350 0.000 0.000 0.267 322 T C 0.196 174.469 174.700 -0.711 0.000 0.923 322 T CA -0.263 61.592 62.100 -0.408 0.000 1.077 322 T CB 1.040 69.714 68.868 -0.322 0.000 1.392 322 T HN 0.206 nan 8.240 nan 0.000 0.531 323 D N -0.103 119.495 120.400 -1.336 0.000 2.355 323 D HA 0.019 4.659 4.640 0.000 0.000 0.218 323 D C 0.626 176.783 176.300 -0.238 0.000 1.004 323 D CA 0.570 54.053 54.000 -0.860 0.000 0.880 323 D CB -0.223 39.892 40.800 -1.141 0.000 0.911 323 D HN 0.727 nan 8.370 nan 0.000 0.528 324 D N -0.319 119.950 120.400 -0.218 0.000 2.556 324 D HA 0.031 4.671 4.640 0.000 0.000 0.237 324 D C -0.149 176.130 176.300 -0.034 0.000 1.296 324 D CA -0.229 53.705 54.000 -0.110 0.000 0.807 324 D CB -0.134 40.474 40.800 -0.320 0.000 1.084 324 D HN 0.107 nan 8.370 nan 0.000 0.510 325 T N -2.052 112.489 114.554 -0.022 0.000 2.903 325 T HA 0.639 4.989 4.350 0.000 0.000 0.299 325 T C -0.687 174.051 174.700 0.063 0.000 1.093 325 T CA -0.814 61.269 62.100 -0.028 0.000 1.002 325 T CB 2.504 71.325 68.868 -0.078 0.000 1.127 325 T HN 0.340 nan 8.240 nan 0.000 0.488 326 H N -0.134 118.896 119.070 -0.067 0.000 3.037 326 H HA 0.656 5.212 4.556 0.000 0.000 0.355 326 H C -1.701 173.585 175.328 -0.070 0.000 1.263 326 H CA -0.742 55.301 56.048 -0.008 0.000 1.129 326 H CB 1.838 31.689 29.762 0.148 0.000 1.861 326 H HN 0.639 nan 8.280 nan 0.000 0.546 327 E N 1.610 121.784 120.200 -0.043 0.000 2.081 327 E HA 0.175 4.525 4.350 0.000 0.000 0.281 327 E C -1.566 175.117 176.600 0.138 0.000 0.986 327 E CA -0.691 55.581 56.400 -0.214 0.000 0.796 327 E CB 0.231 29.541 29.700 -0.649 0.000 1.085 327 E HN 0.425 nan 8.360 nan 0.000 0.398 328 Y N 5.015 125.288 120.300 -0.045 0.000 2.365 328 Y HA 0.390 4.940 4.550 0.000 0.000 0.340 328 Y C -1.330 174.583 175.900 0.021 0.000 1.016 328 Y CA -0.933 57.224 58.100 0.095 0.000 1.196 328 Y CB 0.283 38.789 38.460 0.077 0.000 1.167 328 Y HN 0.482 nan 8.280 nan 0.000 0.509 329 W N 5.685 126.736 121.300 -0.416 0.000 2.520 329 W HA 0.501 5.161 4.660 0.000 0.000 0.323 329 W C -0.635 175.597 176.519 -0.479 0.000 1.062 329 W CA -0.852 56.296 57.345 -0.328 0.000 1.215 329 W CB 1.356 30.770 29.460 -0.077 0.000 1.340 329 W HN 0.541 nan 8.180 nan 0.000 0.516 330 E N 4.938 125.074 120.200 -0.106 0.000 2.361 330 E HA 0.447 4.798 4.350 0.000 0.000 0.270 330 E C -1.339 175.390 176.600 0.215 0.000 0.911 330 E CA -0.436 55.939 56.400 -0.042 0.000 0.818 330 E CB 0.800 30.330 29.700 -0.283 0.000 1.332 330 E HN 0.590 nan 8.360 nan 0.000 0.402 331 I N 1.016 121.790 120.570 0.340 0.000 2.934 331 I HA 0.609 4.779 4.170 0.000 0.000 0.306 331 I C -1.464 174.836 176.117 0.305 0.000 1.110 331 I CA -1.331 60.194 61.300 0.375 0.000 1.019 331 I CB 1.982 40.303 38.000 0.535 0.000 1.227 331 I HN 0.401 nan 8.210 nan 0.000 0.434 332 L N 4.536 125.924 121.223 0.276 0.000 2.341 332 L HA 0.717 5.057 4.340 0.000 0.000 0.278 332 L C -0.812 176.292 176.870 0.389 0.000 1.005 332 L CA -1.008 53.989 54.840 0.262 0.000 0.818 332 L CB 2.066 44.272 42.059 0.245 0.000 1.259 332 L HN 0.428 nan 8.230 nan 0.000 0.418 333 V N 3.047 123.143 119.914 0.303 0.000 2.680 333 V HA 0.660 4.780 4.120 0.000 0.000 0.309 333 V C -0.459 175.655 176.094 0.034 0.000 1.052 333 V CA -0.728 61.736 62.300 0.274 0.000 0.908 333 V CB 2.317 34.332 31.823 0.320 0.000 1.001 333 V HN 0.795 nan 8.190 nan 0.000 0.431 334 R N 2.190 122.566 120.500 -0.206 0.000 2.566 334 R HA 0.614 4.955 4.340 0.000 0.000 0.271 334 R C -1.984 174.139 176.300 -0.294 0.000 1.071 334 R CA -0.521 55.312 56.100 -0.444 0.000 0.915 334 R CB 2.203 31.802 30.300 -1.168 0.000 1.228 334 R HN 0.510 nan 8.270 nan 0.000 0.449 335 V N 3.936 123.755 119.914 -0.158 0.000 2.470 335 V HA 0.186 4.306 4.120 0.000 0.000 0.276 335 V C -0.306 175.726 176.094 -0.104 0.000 1.040 335 V CA -0.102 62.146 62.300 -0.086 0.000 1.008 335 V CB 0.864 32.661 31.823 -0.043 0.000 0.990 335 V HN 0.730 nan 8.190 nan 0.000 0.477 336 C N 7.768 127.037 119.300 -0.053 0.000 2.409 336 C HA 0.347 4.807 4.460 0.000 0.000 0.297 336 C C -0.990 174.006 174.990 0.009 0.000 1.083 336 C CA -0.904 58.104 59.018 -0.016 0.000 1.515 336 C CB 0.764 28.529 27.740 0.041 0.000 1.869 336 C HN 0.700 nan 8.230 nan 0.000 0.413 337 P HA -0.077 nan 4.420 nan 0.000 0.215 337 P C 0.878 178.188 177.300 0.018 0.000 1.157 337 P CA 1.549 64.653 63.100 0.007 0.000 0.863 337 P CB 0.043 31.741 31.700 -0.003 0.000 0.787 338 T N -4.025 110.542 114.554 0.021 0.000 2.943 338 T HA 0.280 4.630 4.350 0.000 0.000 0.284 338 T C 0.900 175.626 174.700 0.043 0.000 1.015 338 T CA -0.649 61.468 62.100 0.028 0.000 1.042 338 T CB 1.245 70.127 68.868 0.022 0.000 1.055 338 T HN -0.183 nan 8.240 nan 0.000 0.500 339 D N 0.037 120.461 120.400 0.041 0.000 2.158 339 D HA -0.165 4.475 4.640 0.000 0.000 0.197 339 D C 1.743 178.078 176.300 0.058 0.000 0.995 339 D CA 1.321 55.351 54.000 0.050 0.000 0.846 339 D CB -0.013 40.810 40.800 0.039 0.000 0.941 339 D HN 0.686 nan 8.370 nan 0.000 0.456 340 E N -0.121 120.107 120.200 0.047 0.000 2.107 340 E HA -0.128 4.222 4.350 0.000 0.000 0.191 340 E C 1.544 178.185 176.600 0.068 0.000 0.982 340 E CA 0.791 57.219 56.400 0.047 0.000 0.809 340 E CB 0.014 29.732 29.700 0.029 0.000 0.756 340 E HN 0.424 nan 8.360 nan 0.000 0.459 341 D N 0.192 120.633 120.400 0.068 0.000 2.144 341 D HA -0.134 4.506 4.640 0.000 0.000 0.199 341 D C 2.061 178.454 176.300 0.154 0.000 0.984 341 D CA 0.762 54.813 54.000 0.085 0.000 0.834 341 D CB -0.165 40.663 40.800 0.046 0.000 0.955 341 D HN 0.018 nan 8.370 nan 0.000 0.465 342 R N 0.805 121.397 120.500 0.153 0.000 2.081 342 R HA -0.043 4.297 4.340 0.000 0.000 0.235 342 R C 2.219 178.667 176.300 0.246 0.000 1.131 342 R CA 1.112 57.346 56.100 0.223 0.000 0.960 342 R CB 0.129 30.525 30.300 0.160 0.000 0.856 342 R HN 0.112 nan 8.270 nan 0.000 0.436 343 K N -0.069 120.432 120.400 0.168 0.000 2.097 343 K HA -0.074 4.246 4.320 0.000 0.000 0.205 343 K C 1.879 178.590 176.600 0.186 0.000 1.050 343 K CA 0.880 57.257 56.287 0.151 0.000 0.938 343 K CB 0.076 32.631 32.500 0.092 0.000 0.718 343 K HN -0.003 nan 8.250 nan 0.000 0.442 344 K N 0.487 120.997 120.400 0.183 0.000 2.057 344 K HA -0.121 4.199 4.320 0.000 0.000 0.207 344 K C 1.994 178.785 176.600 0.319 0.000 1.049 344 K CA 1.069 57.476 56.287 0.199 0.000 0.931 344 K CB -0.348 32.244 32.500 0.154 0.000 0.714 344 K HN 0.103 nan 8.250 nan 0.000 0.440 345 F N 2.546 122.601 119.950 0.173 0.000 2.146 345 F HA -0.164 4.363 4.527 0.000 0.000 0.298 345 F C 2.569 178.491 175.800 0.203 0.000 1.096 345 F CA 1.387 59.527 58.000 0.233 0.000 1.275 345 F CB -0.487 38.675 39.000 0.269 0.000 1.008 345 F HN 0.033 nan 8.300 nan 0.000 0.480 346 Q N -0.571 119.304 119.800 0.125 0.000 2.050 346 Q HA -0.267 4.074 4.340 0.000 0.000 0.202 346 Q C 2.182 178.114 176.000 -0.115 0.000 0.980 346 Q CA 2.178 57.874 55.803 -0.179 0.000 0.840 346 Q CB -1.080 27.655 28.738 -0.005 0.000 0.898 346 Q HN 0.560 nan 8.270 nan 0.000 0.424 347 Y N 0.310 120.573 120.300 -0.061 0.000 2.145 347 Y HA -0.175 4.375 4.550 0.000 0.000 0.286 347 Y C 2.399 178.239 175.900 -0.099 0.000 1.145 347 Y CA 2.183 60.266 58.100 -0.030 0.000 1.148 347 Y CB -0.140 38.352 38.460 0.052 0.000 0.981 347 Y HN 0.094 nan 8.280 nan 0.000 0.507 348 R N -1.202 119.297 120.500 -0.000 0.000 2.120 348 R HA -0.222 4.118 4.340 0.000 0.000 0.234 348 R C 2.169 178.082 176.300 -0.644 0.000 1.123 348 R CA 1.596 57.511 56.100 -0.308 0.000 0.975 348 R CB -0.662 29.471 30.300 -0.279 0.000 0.866 348 R HN 0.547 nan 8.270 nan 0.000 0.446 349 Y N 1.282 121.248 120.300 -0.556 0.000 2.133 349 Y HA -0.186 4.364 4.550 0.000 0.000 0.287 349 Y C 1.603 177.245 175.900 -0.431 0.000 1.134 349 Y CA 1.890 59.739 58.100 -0.419 0.000 1.133 349 Y CB -0.224 37.897 38.460 -0.566 0.000 0.987 349 Y HN 0.079 nan 8.280 nan 0.000 0.502 350 D N -0.926 119.115 120.400 -0.599 0.000 2.149 350 D HA -0.170 4.470 4.640 0.000 0.000 0.198 350 D C 1.320 177.078 176.300 -0.903 0.000 0.990 350 D CA 1.755 55.278 54.000 -0.796 0.000 0.839 350 D CB -0.288 39.986 40.800 -0.875 0.000 0.948 350 D HN 0.557 nan 8.370 nan 0.000 0.460 351 H N -1.786 116.968 119.070 -0.527 0.000 2.592 351 H HA 0.254 4.810 4.556 0.000 0.000 0.279 351 H C 1.275 176.388 175.328 -0.359 0.000 1.089 351 H CA -0.001 55.777 56.048 -0.450 0.000 1.150 351 H CB 1.079 30.488 29.762 -0.587 0.000 1.575 351 H HN 0.081 nan 8.280 nan 0.000 0.547 352 M N -1.054 118.350 119.600 -0.327 0.000 1.873 352 M HA -0.008 4.472 4.480 0.000 0.000 0.175 352 M C 1.017 177.223 176.300 -0.156 0.000 1.745 352 M CA 0.388 55.532 55.300 -0.260 0.000 0.885 352 M CB -0.437 31.936 32.600 -0.378 0.000 1.557 352 M HN -0.083 nan 8.290 nan 0.000 0.613 353 Y N 1.691 121.877 120.300 -0.190 0.000 2.097 353 Y HA -0.181 4.369 4.550 0.000 0.000 0.282 353 Y C 2.513 178.265 175.900 -0.247 0.000 1.152 353 Y CA 2.071 60.073 58.100 -0.164 0.000 1.136 353 Y CB -1.416 37.023 38.460 -0.036 0.000 0.975 353 Y HN 0.335 nan 8.280 nan 0.000 0.498 354 K N 0.251 120.417 120.400 -0.390 0.000 1.991 354 K HA -0.152 4.168 4.320 0.000 0.000 0.212 354 K C -0.655 175.872 176.600 -0.122 0.000 1.049 354 K CA 1.836 57.859 56.287 -0.441 0.000 0.932 354 K CB -1.132 30.875 32.500 -0.821 0.000 0.717 354 K HN 0.208 nan 8.250 nan 0.000 0.441 355 P HA -0.132 nan 4.420 nan 0.000 0.217 355 P C 1.325 178.660 177.300 0.059 0.000 1.151 355 P CA 1.392 64.494 63.100 0.002 0.000 0.828 355 P CB 0.109 31.774 31.700 -0.059 0.000 0.788 356 L N -1.804 119.439 121.223 0.034 0.000 2.408 356 L HA 0.086 4.426 4.340 0.000 0.000 0.215 356 L C 2.573 179.531 176.870 0.147 0.000 1.081 356 L CA 0.644 55.529 54.840 0.074 0.000 0.840 356 L CB -0.353 41.711 42.059 0.008 0.000 1.002 356 L HN 0.021 nan 8.230 nan 0.000 0.468 357 C N -0.796 118.583 119.300 0.132 0.000 2.598 357 C HA 0.098 4.558 4.460 0.000 0.000 0.291 357 C C 2.519 177.663 174.990 0.256 0.000 1.437 357 C CA -0.304 58.831 59.018 0.195 0.000 1.864 357 C CB -0.373 27.424 27.740 0.094 0.000 2.068 357 C HN 0.306 nan 8.230 nan 0.000 0.618 358 L N 0.215 121.521 121.223 0.139 0.000 2.017 358 L HA -0.068 4.272 4.340 0.000 0.000 0.208 358 L C 0.739 177.618 176.870 0.014 0.000 1.073 358 L CA 1.402 56.280 54.840 0.063 0.000 0.745 358 L CB -0.805 41.212 42.059 -0.069 0.000 0.894 358 L HN 0.518 nan 8.230 nan 0.000 0.432 359 H N -0.897 118.256 119.070 0.138 0.000 2.467 359 H HA 0.430 4.986 4.556 0.000 0.000 0.326 359 H C 0.665 176.088 175.328 0.158 0.000 1.094 359 H CA 0.484 56.609 56.048 0.129 0.000 1.253 359 H CB 1.708 31.507 29.762 0.063 0.000 1.439 359 H HN 0.242 nan 8.280 nan 0.000 0.479 360 G N 3.127 112.116 108.800 0.316 0.000 4.240 360 G HA2 -0.335 3.625 3.960 0.000 0.000 0.254 360 G HA3 -0.335 3.625 3.960 0.000 0.000 0.254 360 G C 1.006 176.098 174.900 0.319 0.000 1.712 360 G CA 0.371 45.633 45.100 0.270 0.000 1.374 360 G HN 0.509 nan 8.290 nan 0.000 0.631 361 F N 2.662 122.746 119.950 0.223 0.000 2.051 361 F HA 0.037 4.564 4.527 0.000 0.000 0.296 361 F C 2.501 178.493 175.800 0.320 0.000 1.122 361 F CA 2.802 60.959 58.000 0.261 0.000 1.201 361 F CB -0.422 38.704 39.000 0.210 0.000 0.978 361 F HN 0.342 nan 8.300 nan 0.000 0.472 362 N N -0.076 118.894 118.700 0.450 0.000 2.396 362 N HA -0.150 4.591 4.740 0.000 0.000 0.180 362 N C 1.177 176.812 175.510 0.209 0.000 1.028 362 N CA 0.990 54.243 53.050 0.337 0.000 0.893 362 N CB -0.187 38.530 38.487 0.383 0.000 0.967 362 N HN 0.235 nan 8.380 nan 0.000 0.440 363 D N -0.230 120.307 120.400 0.228 0.000 2.178 363 D HA -0.063 4.577 4.640 0.000 0.000 0.201 363 D C 1.687 178.097 176.300 0.184 0.000 0.980 363 D CA 0.848 54.962 54.000 0.190 0.000 0.842 363 D CB -0.181 40.807 40.800 0.314 0.000 0.948 363 D HN 0.106 nan 8.370 nan 0.000 0.472 364 S N 0.475 116.276 115.700 0.167 0.000 2.382 364 S HA -0.123 4.347 4.470 0.000 0.000 0.228 364 S C 1.400 175.994 174.600 -0.010 0.000 1.027 364 S CA 0.860 59.113 58.200 0.087 0.000 0.991 364 S CB -0.040 63.119 63.200 -0.068 0.000 0.823 364 S HN 0.266 nan 8.310 nan 0.000 0.469 365 D N 1.346 121.730 120.400 -0.028 0.000 2.149 365 D HA -0.019 4.621 4.640 0.000 0.000 0.201 365 D C 1.947 178.154 176.300 -0.155 0.000 0.972 365 D CA 0.360 54.307 54.000 -0.088 0.000 0.835 365 D CB -0.337 40.455 40.800 -0.014 0.000 0.966 365 D HN 0.230 nan 8.370 nan 0.000 0.476 366 L N 0.288 121.388 121.223 -0.205 0.000 1.989 366 L HA -0.245 4.095 4.340 0.000 0.000 0.211 366 L C 2.131 178.794 176.870 -0.346 0.000 1.071 366 L CA 1.742 56.363 54.840 -0.366 0.000 0.749 366 L CB -0.607 41.158 42.059 -0.490 0.000 0.890 366 L HN 0.092 nan 8.230 nan 0.000 0.431 367 Y N -0.214 120.071 120.300 -0.025 0.000 2.314 367 Y HA -0.095 4.455 4.550 0.000 0.000 0.293 367 Y C 2.650 178.524 175.900 -0.043 0.000 1.129 367 Y CA 0.895 58.985 58.100 -0.017 0.000 1.201 367 Y CB -0.545 37.907 38.460 -0.012 0.000 0.999 367 Y HN 0.302 nan 8.280 nan 0.000 0.541 368 A N 0.755 123.598 122.820 0.038 0.000 1.902 368 A HA -0.196 4.124 4.320 0.000 0.000 0.217 368 A C 2.192 179.738 177.584 -0.064 0.000 1.181 368 A CA 1.571 53.590 52.037 -0.029 0.000 0.623 368 A CB -0.506 18.442 19.000 -0.088 0.000 0.818 368 A HN 0.405 nan 8.150 nan 0.000 0.443 369 R N -0.392 120.045 120.500 -0.104 0.000 2.073 369 R HA -0.123 4.217 4.340 0.000 0.000 0.234 369 R C 2.198 178.471 176.300 -0.044 0.000 1.134 369 R CA 1.531 57.559 56.100 -0.121 0.000 0.952 369 R CB -0.374 29.836 30.300 -0.151 0.000 0.850 369 R HN 0.659 nan 8.270 nan 0.000 0.433 370 E N 0.614 120.814 120.200 0.001 0.000 2.058 370 E HA -0.201 4.149 4.350 0.000 0.000 0.194 370 E C 2.041 178.677 176.600 0.059 0.000 0.997 370 E CA 1.232 57.668 56.400 0.060 0.000 0.801 370 E CB -0.138 29.625 29.700 0.105 0.000 0.746 370 E HN 0.386 nan 8.360 nan 0.000 0.450 371 A N 0.808 123.658 122.820 0.050 0.000 2.131 371 A HA -0.188 4.132 4.320 0.000 0.000 0.220 371 A C 2.005 179.612 177.584 0.038 0.000 1.158 371 A CA 1.437 53.497 52.037 0.038 0.000 0.665 371 A CB -0.432 18.580 19.000 0.020 0.000 0.795 371 A HN 0.322 nan 8.150 nan 0.000 0.460 372 M N -1.551 118.074 119.600 0.042 0.000 2.492 372 M HA 0.007 4.487 4.480 0.000 0.000 0.255 372 M C 1.530 177.950 176.300 0.200 0.000 1.139 372 M CA 0.430 55.790 55.300 0.100 0.000 1.096 372 M CB 0.083 32.705 32.600 0.037 0.000 1.360 372 M HN 0.303 nan 8.290 nan 0.000 0.480 373 Q N 0.909 120.785 119.800 0.127 0.000 2.135 373 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 373 Q C 1.301 177.431 176.000 0.217 0.000 0.981 373 Q CA 1.904 57.800 55.803 0.156 0.000 0.856 373 Q CB -0.853 27.949 28.738 0.106 0.000 0.902 373 Q HN 0.718 nan 8.270 nan 0.000 0.425 374 N N -0.123 118.683 118.700 0.176 0.000 2.223 374 N HA -0.147 4.593 4.740 0.000 0.000 0.185 374 N C 1.509 177.138 175.510 0.199 0.000 1.016 374 N CA 0.547 53.700 53.050 0.170 0.000 0.863 374 N CB -0.171 38.387 38.487 0.119 0.000 0.983 374 N HN 0.083 nan 8.380 nan 0.000 0.429 375 F N 0.411 120.358 119.950 -0.004 0.000 2.234 375 F HA -0.117 4.410 4.527 0.000 0.000 0.299 375 F C 1.143 176.747 175.800 -0.326 0.000 1.087 375 F CA 1.260 59.150 58.000 -0.184 0.000 1.340 375 F CB -0.196 38.629 39.000 -0.292 0.000 1.031 375 F HN 0.076 nan 8.300 nan 0.000 0.500 376 Y N -2.906 117.291 120.300 -0.171 0.000 2.503 376 Y HA -0.021 4.529 4.550 0.000 0.000 0.277 376 Y C 2.155 178.028 175.900 -0.045 0.000 1.102 376 Y CA 0.665 58.540 58.100 -0.374 0.000 1.261 376 Y CB -0.958 37.139 38.460 -0.605 0.000 1.096 376 Y HN 0.075 nan 8.280 nan 0.000 0.546 377 Y N 2.157 122.532 120.300 0.126 0.000 2.114 377 Y HA -0.325 4.225 4.550 0.000 0.000 0.282 377 Y C 1.999 177.967 175.900 0.114 0.000 1.165 377 Y CA 1.985 60.164 58.100 0.132 0.000 1.148 377 Y CB -0.127 38.385 38.460 0.086 0.000 0.972 377 Y HN 0.305 nan 8.280 nan 0.000 0.504 378 D N -1.385 118.991 120.400 -0.041 0.000 2.363 378 D HA 0.099 4.739 4.640 0.000 0.000 0.226 378 D C 1.661 177.910 176.300 -0.084 0.000 1.020 378 D CA 0.963 54.899 54.000 -0.107 0.000 0.892 378 D CB -0.124 40.679 40.800 0.005 0.000 0.900 378 D HN 0.519 nan 8.370 nan 0.000 0.531 379 G N -0.809 107.976 108.800 -0.025 0.000 2.232 379 G HA2 -0.356 3.604 3.960 0.000 0.000 0.226 379 G HA3 -0.356 3.604 3.960 0.000 0.000 0.226 379 G C 1.314 176.185 174.900 -0.048 0.000 0.996 379 G CA 0.434 45.584 45.100 0.083 0.000 0.626 379 G HN 0.336 nan 8.290 nan 0.000 0.509 380 T N 1.044 115.461 114.554 -0.228 0.000 2.607 380 T HA -0.057 4.293 4.350 0.000 0.000 0.267 380 T C 2.542 176.768 174.700 -0.790 0.000 1.049 380 T CA 2.645 64.500 62.100 -0.408 0.000 1.162 380 T CB -0.881 67.742 68.868 -0.408 0.000 0.863 380 T HN 1.120 nan 8.240 nan 0.000 0.424 381 G N -0.033 107.884 108.800 -1.472 0.000 2.442 381 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 381 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 381 G C 1.200 175.502 174.900 -0.996 0.000 1.141 381 G CA 0.517 44.279 45.100 -2.229 0.000 0.763 381 G HN 0.633 nan 8.290 nan 0.000 0.554 382 W N 0.613 121.775 121.300 -0.231 0.000 2.538 382 W HA 0.120 4.780 4.660 0.000 0.000 0.254 382 W C 1.672 178.225 176.519 0.058 0.000 1.249 382 W CA 0.503 57.909 57.345 0.103 0.000 1.253 382 W CB 0.288 29.824 29.460 0.126 0.000 1.130 382 W HN 0.158 nan 8.180 nan 0.000 0.618 383 D N -1.674 118.773 120.400 0.077 0.000 2.766 383 D HA -0.058 4.582 4.640 0.000 0.000 0.284 383 D C 1.213 177.519 176.300 0.010 0.000 1.050 383 D CA 0.849 54.886 54.000 0.062 0.000 0.945 383 D CB -0.515 40.300 40.800 0.026 0.000 1.272 383 D HN -0.065 nan 8.370 nan 0.000 0.482 384 D N 1.410 121.752 120.400 -0.098 0.000 2.349 384 D HA -0.011 4.629 4.640 0.000 0.000 0.215 384 D C 0.461 176.831 176.300 0.117 0.000 1.016 384 D CA 0.161 54.154 54.000 -0.012 0.000 0.870 384 D CB -0.046 40.741 40.800 -0.021 0.000 0.917 384 D HN 0.478 nan 8.370 nan 0.000 0.524 385 E N 0.841 121.090 120.200 0.083 0.000 2.415 385 E HA 0.012 4.363 4.350 0.000 0.000 0.262 385 E C -0.340 176.358 176.600 0.162 0.000 1.038 385 E CA 0.120 56.666 56.400 0.244 0.000 0.921 385 E CB 0.453 30.290 29.700 0.229 0.000 0.950 385 E HN 0.057 nan 8.360 nan 0.000 0.438 386 Q N 3.178 123.056 119.800 0.129 0.000 2.571 386 Q HA 0.296 4.636 4.340 0.000 0.000 0.243 386 Q C -0.527 175.524 176.000 0.086 0.000 1.055 386 Q CA -0.332 55.526 55.803 0.092 0.000 0.815 386 Q CB 0.984 29.757 28.738 0.059 0.000 1.151 386 Q HN 0.495 nan 8.270 nan 0.000 0.519 387 L N 1.653 122.941 121.223 0.108 0.000 2.453 387 L HA 0.448 4.788 4.340 0.000 0.000 0.261 387 L C 0.644 177.565 176.870 0.085 0.000 1.179 387 L CA -0.522 54.380 54.840 0.102 0.000 0.813 387 L CB 0.322 42.460 42.059 0.130 0.000 1.110 387 L HN 0.270 nan 8.230 nan 0.000 0.466 388 V N -1.512 118.450 119.914 0.080 0.000 3.165 388 V HA 0.623 4.743 4.120 0.000 0.000 0.307 388 V C 0.911 177.053 176.094 0.080 0.000 1.281 388 V CA -0.098 62.244 62.300 0.070 0.000 1.056 388 V CB 0.914 32.771 31.823 0.056 0.000 1.178 388 V HN 0.792 nan 8.190 nan 0.000 0.475 389 A N 0.379 123.238 122.820 0.066 0.000 1.917 389 A HA -0.164 4.156 4.320 0.000 0.000 0.219 389 A C 2.131 179.774 177.584 0.098 0.000 1.182 389 A CA 3.272 55.346 52.037 0.062 0.000 0.633 389 A CB -1.610 17.410 19.000 0.034 0.000 0.819 389 A HN 1.582 nan 8.150 nan 0.000 0.448 390 T N -2.612 112.019 114.554 0.127 0.000 3.051 390 T HA -0.073 4.277 4.350 0.000 0.000 0.269 390 T C 0.780 175.612 174.700 0.220 0.000 1.127 390 T CA 1.253 63.480 62.100 0.213 0.000 1.107 390 T CB -0.319 68.664 68.868 0.192 0.000 0.898 390 T HN 0.394 nan 8.240 nan 0.000 0.517 391 D N 0.601 121.096 120.400 0.158 0.000 2.336 391 D HA 0.142 4.782 4.640 0.000 0.000 0.229 391 D C 1.542 177.950 176.300 0.180 0.000 1.061 391 D CA -0.076 54.014 54.000 0.149 0.000 0.875 391 D CB -0.058 40.811 40.800 0.115 0.000 0.904 391 D HN 0.376 nan 8.370 nan 0.000 0.525 392 I N 0.506 121.199 120.570 0.206 0.000 2.454 392 I HA -0.237 3.933 4.170 0.000 0.000 0.254 392 I C 1.855 178.132 176.117 0.266 0.000 1.156 392 I CA 1.188 62.612 61.300 0.207 0.000 1.433 392 I CB -0.047 38.060 38.000 0.178 0.000 1.082 392 I HN -0.202 nan 8.210 nan 0.000 0.432 393 S N 1.971 117.871 115.700 0.335 0.000 2.344 393 S HA -0.049 4.421 4.470 0.000 0.000 0.217 393 S C -0.359 174.505 174.600 0.440 0.000 1.033 393 S CA 1.798 60.233 58.200 0.390 0.000 1.017 393 S CB -1.585 61.857 63.200 0.404 0.000 0.941 393 S HN 0.450 nan 8.310 nan 0.000 0.430 394 P HA -0.033 nan 4.420 nan 0.000 0.218 394 P C 1.364 178.776 177.300 0.187 0.000 1.149 394 P CA 1.038 64.344 63.100 0.344 0.000 0.817 394 P CB -0.216 31.540 31.700 0.093 0.000 0.785 395 I N -0.152 120.492 120.570 0.124 0.000 2.226 395 I HA -0.195 3.975 4.170 0.000 0.000 0.245 395 I C 2.315 178.483 176.117 0.086 0.000 1.100 395 I CA 1.737 63.073 61.300 0.060 0.000 1.374 395 I CB -1.159 36.939 38.000 0.163 0.000 1.057 395 I HN -0.008 nan 8.210 nan 0.000 0.413 396 T N 0.440 115.090 114.554 0.159 0.000 2.788 396 T HA -0.221 4.130 4.350 0.000 0.000 0.268 396 T C 1.531 176.310 174.700 0.131 0.000 1.044 396 T CA 1.295 63.485 62.100 0.151 0.000 1.139 396 T CB -0.362 68.613 68.868 0.177 0.000 0.867 396 T HN 0.582 nan 8.240 nan 0.000 0.454 397 W N 2.649 123.931 121.300 -0.030 0.000 2.355 397 W HA -0.141 4.519 4.660 0.000 0.000 0.309 397 W C 1.981 178.410 176.519 -0.150 0.000 1.206 397 W CA 0.804 58.094 57.345 -0.092 0.000 1.284 397 W CB -0.322 29.084 29.460 -0.090 0.000 1.145 397 W HN 0.173 nan 8.180 nan 0.000 0.502 398 R N 0.586 120.686 120.500 -0.666 0.000 2.091 398 R HA -0.168 4.172 4.340 0.000 0.000 0.238 398 R C 2.372 178.390 176.300 -0.471 0.000 1.136 398 R CA 2.031 57.478 56.100 -1.088 0.000 0.959 398 R CB -0.464 29.124 30.300 -1.187 0.000 0.856 398 R HN 0.204 nan 8.270 nan 0.000 0.437 399 K N 0.704 121.007 120.400 -0.162 0.000 2.002 399 K HA -0.150 4.170 4.320 0.000 0.000 0.209 399 K C 2.213 178.791 176.600 -0.037 0.000 1.048 399 K CA 1.557 57.845 56.287 0.002 0.000 0.930 399 K CB -0.365 32.186 32.500 0.086 0.000 0.714 399 K HN 0.132 nan 8.250 nan 0.000 0.438 400 L N -0.614 120.590 121.223 -0.032 0.000 2.141 400 L HA 0.019 4.359 4.340 0.000 0.000 0.209 400 L C 2.267 179.121 176.870 -0.027 0.000 1.094 400 L CA 1.802 56.693 54.840 0.084 0.000 0.763 400 L CB -0.836 41.311 42.059 0.147 0.000 0.908 400 L HN -0.018 nan 8.230 nan 0.000 0.437 401 A N -0.156 122.448 122.820 -0.360 0.000 1.930 401 A HA -0.114 4.206 4.320 0.000 0.000 0.217 401 A C 2.414 179.799 177.584 -0.332 0.000 1.175 401 A CA 1.829 53.558 52.037 -0.513 0.000 0.627 401 A CB -0.968 17.503 19.000 -0.880 0.000 0.815 401 A HN 0.558 nan 8.150 nan 0.000 0.443 402 S N -0.421 115.198 115.700 -0.136 0.000 2.383 402 S HA -0.114 4.356 4.470 0.000 0.000 0.227 402 S C 2.044 176.573 174.600 -0.119 0.000 1.026 402 S CA 1.270 59.456 58.200 -0.023 0.000 0.981 402 S CB -0.240 62.995 63.200 0.058 0.000 0.818 402 S HN 0.620 nan 8.310 nan 0.000 0.472 403 R N -0.727 119.670 120.500 -0.171 0.000 2.127 403 R HA 0.027 4.367 4.340 0.000 0.000 0.217 403 R C 1.187 177.122 176.300 -0.608 0.000 1.074 403 R CA 0.952 56.823 56.100 -0.381 0.000 0.991 403 R CB -0.127 29.922 30.300 -0.418 0.000 0.895 403 R HN 0.461 nan 8.270 nan 0.000 0.450 404 W N 1.599 122.841 121.300 -0.097 0.000 3.127 404 W HA 0.119 4.779 4.660 0.000 0.000 0.344 404 W C 0.078 176.554 176.519 -0.072 0.000 1.151 404 W CA -0.923 56.383 57.345 -0.064 0.000 1.765 404 W CB -0.090 29.351 29.460 -0.032 0.000 1.085 404 W HN 0.062 nan 8.180 nan 0.000 0.596 405 N N 0.924 119.572 118.700 -0.086 0.000 2.441 405 N HA 0.001 4.741 4.740 0.000 0.000 0.251 405 N C 0.645 176.229 175.510 0.123 0.000 1.242 405 N CA 0.075 53.048 53.050 -0.128 0.000 0.898 405 N CB 0.551 38.520 38.487 -0.863 0.000 1.100 405 N HN 0.059 nan 8.380 nan 0.000 0.443 406 R N 0.696 121.359 120.500 0.273 0.000 2.356 406 R HA 0.263 4.603 4.340 0.000 0.000 0.234 406 R C 0.076 176.466 176.300 0.149 0.000 0.929 406 R CA 0.052 56.215 56.100 0.104 0.000 1.084 406 R CB -0.293 29.928 30.300 -0.132 0.000 1.105 406 R HN 0.818 nan 8.270 nan 0.000 0.515 407 G N 0.737 109.664 108.800 0.211 0.000 2.329 407 G HA2 0.076 4.036 3.960 0.000 0.000 0.308 407 G HA3 0.076 4.036 3.960 0.000 0.000 0.308 407 G C -1.306 173.780 174.900 0.311 0.000 1.587 407 G CA -1.032 44.194 45.100 0.209 0.000 0.978 407 G HN 0.039 nan 8.290 nan 0.000 0.685 408 I N 1.726 122.442 120.570 0.244 0.000 2.339 408 I HA 0.540 4.711 4.170 0.000 0.000 0.290 408 I C 1.062 177.259 176.117 0.132 0.000 0.994 408 I CA -0.729 60.713 61.300 0.238 0.000 1.191 408 I CB 1.712 39.828 38.000 0.194 0.000 1.343 408 I HN 0.852 nan 8.210 nan 0.000 0.458 409 A N 7.485 130.374 122.820 0.116 0.000 2.511 409 A HA 0.222 4.542 4.320 0.000 0.000 0.242 409 A C 0.155 177.740 177.584 0.001 0.000 1.069 409 A CA 0.016 52.089 52.037 0.059 0.000 0.763 409 A CB 0.111 19.160 19.000 0.082 0.000 1.001 409 A HN 0.697 nan 8.150 nan 0.000 0.498 410 K N 2.347 122.686 120.400 -0.100 0.000 2.098 410 K HA 0.377 4.697 4.320 0.000 0.000 0.257 410 K C -2.493 173.775 176.600 -0.553 0.000 0.999 410 K CA -1.525 54.631 56.287 -0.217 0.000 0.924 410 K CB 0.292 32.698 32.500 -0.156 0.000 1.028 410 K HN 0.436 nan 8.250 nan 0.000 0.466 411 P HA -0.051 nan 4.420 nan 0.000 0.268 411 P C -0.279 176.358 177.300 -1.105 0.000 1.208 411 P CA -0.076 62.084 63.100 -1.567 0.000 0.777 411 P CB 0.391 31.643 31.700 -0.748 0.000 0.875 412 G N 2.506 110.460 108.800 -1.410 0.000 2.442 412 G HA2 0.360 4.320 3.960 0.000 0.000 0.249 412 G HA3 0.360 4.320 3.960 0.000 0.000 0.249 412 G C -0.457 174.264 174.900 -0.298 0.000 1.263 412 G CA -0.335 44.422 45.100 -0.571 0.000 0.846 412 G HN 0.294 nan 8.290 nan 0.000 0.555 413 R N 0.807 121.205 120.500 -0.170 0.000 2.538 413 R HA 0.497 4.837 4.340 0.000 0.000 0.292 413 R C 0.552 176.822 176.300 -0.051 0.000 1.008 413 R CA -0.388 55.655 56.100 -0.094 0.000 0.896 413 R CB 1.349 31.592 30.300 -0.094 0.000 1.187 413 R HN 1.355 nan 8.270 nan 0.000 0.440 414 G N 0.821 109.607 108.800 -0.022 0.000 2.160 414 G HA2 -0.283 3.677 3.960 0.000 0.000 0.251 414 G HA3 -0.283 3.677 3.960 0.000 0.000 0.251 414 G C 0.028 174.928 174.900 -0.000 0.000 1.008 414 G CA 0.644 45.738 45.100 -0.010 0.000 0.724 414 G HN 0.656 nan 8.290 nan 0.000 0.514 415 V N -3.966 115.953 119.914 0.008 0.000 3.141 415 V HA 0.967 5.087 4.120 0.000 0.000 0.312 415 V C 0.569 176.693 176.094 0.051 0.000 1.157 415 V CA -0.799 61.515 62.300 0.023 0.000 1.041 415 V CB 1.474 33.304 31.823 0.013 0.000 1.071 415 V HN 1.826 nan 8.190 nan 0.000 0.441 416 A N 0.813 123.666 122.820 0.055 0.000 2.520 416 A HA 0.561 4.881 4.320 0.000 0.000 0.245 416 A C 1.508 179.154 177.584 0.104 0.000 1.072 416 A CA 0.840 52.916 52.037 0.066 0.000 0.761 416 A CB -0.642 18.387 19.000 0.049 0.000 1.004 416 A HN 2.875 nan 8.150 nan 0.000 0.499 417 G N 0.829 109.700 108.800 0.117 0.000 2.234 417 G HA2 -0.025 3.935 3.960 0.000 0.000 0.235 417 G HA3 -0.025 3.935 3.960 0.000 0.000 0.235 417 G C 1.254 176.326 174.900 0.286 0.000 0.997 417 G CA 0.997 46.209 45.100 0.186 0.000 0.623 417 G HN 1.909 nan 8.290 nan 0.000 0.514 418 A N -0.506 122.434 122.820 0.200 0.000 1.930 418 A HA 0.494 4.815 4.320 0.000 0.000 0.217 418 A C 1.232 178.917 177.584 0.169 0.000 1.175 418 A CA 2.059 54.196 52.037 0.167 0.000 0.627 418 A CB 0.012 19.047 19.000 0.059 0.000 0.815 418 A HN 1.167 nan 8.150 nan 0.000 0.443 419 V N 0.036 120.028 119.914 0.129 0.000 2.487 419 V HA 0.222 4.342 4.120 0.000 0.000 0.298 419 V C 0.422 176.572 176.094 0.094 0.000 1.028 419 V CA -0.633 61.734 62.300 0.112 0.000 0.860 419 V CB 1.718 33.593 31.823 0.088 0.000 0.991 419 V HN 0.439 nan 8.190 nan 0.000 0.427 420 K N 1.723 122.175 120.400 0.087 0.000 2.361 420 K HA 0.045 4.365 4.320 0.000 0.000 0.196 420 K C 0.300 176.886 176.600 -0.024 0.000 1.039 420 K CA 0.724 57.030 56.287 0.031 0.000 1.001 420 K CB 0.234 32.752 32.500 0.030 0.000 0.795 420 K HN 0.852 nan 8.250 nan 0.000 0.495 421 D N 0.940 121.369 120.400 0.048 0.000 2.772 421 D HA -0.029 4.611 4.640 0.000 0.000 0.272 421 D C 0.074 176.519 176.300 0.242 0.000 1.314 421 D CA -0.369 53.698 54.000 0.112 0.000 0.835 421 D CB -0.283 40.680 40.800 0.272 0.000 1.080 421 D HN -0.061 nan 8.370 nan 0.000 0.482 422 T N -2.568 112.062 114.554 0.127 0.000 2.860 422 T HA 0.168 4.518 4.350 0.000 0.000 0.299 422 T C 1.600 176.451 174.700 0.253 0.000 1.045 422 T CA 0.076 62.272 62.100 0.159 0.000 1.071 422 T CB 1.522 70.445 68.868 0.092 0.000 0.985 422 T HN 0.077 nan 8.240 nan 0.000 0.537 423 S N 1.990 117.825 115.700 0.224 0.000 2.419 423 S HA -0.089 4.381 4.470 0.000 0.000 0.233 423 S C 1.980 176.689 174.600 0.182 0.000 1.016 423 S CA 0.589 58.929 58.200 0.233 0.000 0.974 423 S CB -0.846 62.428 63.200 0.124 0.000 0.786 423 S HN 0.660 nan 8.310 nan 0.000 0.492 424 L N 0.485 121.778 121.223 0.118 0.000 2.056 424 L HA 0.029 4.369 4.340 0.000 0.000 0.207 424 L C 2.547 179.449 176.870 0.052 0.000 1.078 424 L CA 1.334 56.220 54.840 0.076 0.000 0.749 424 L CB -0.407 41.686 42.059 0.058 0.000 0.901 424 L HN 0.321 nan 8.230 nan 0.000 0.433 425 I N -1.374 119.206 120.570 0.017 0.000 2.394 425 I HA -0.289 3.881 4.170 0.000 0.000 0.251 425 I C 2.091 178.121 176.117 -0.146 0.000 1.136 425 I CA 1.325 62.570 61.300 -0.092 0.000 1.425 425 I CB -0.114 37.779 38.000 -0.179 0.000 1.079 425 I HN 0.104 nan 8.210 nan 0.000 0.425 426 F N 0.872 120.831 119.950 0.015 0.000 2.259 426 F HA -0.148 4.379 4.527 0.000 0.000 0.298 426 F C 2.545 178.349 175.800 0.006 0.000 1.088 426 F CA 1.183 59.188 58.000 0.009 0.000 1.358 426 F CB -0.221 38.785 39.000 0.010 0.000 1.040 426 F HN -0.079 nan 8.300 nan 0.000 0.505 427 K N 0.616 121.119 120.400 0.172 0.000 2.002 427 K HA -0.228 4.092 4.320 0.000 0.000 0.209 427 K C 1.920 178.555 176.600 0.058 0.000 1.048 427 K CA 1.751 58.097 56.287 0.099 0.000 0.930 427 K CB -0.254 32.291 32.500 0.074 0.000 0.714 427 K HN 0.303 nan 8.250 nan 0.000 0.438 428 Q N -0.154 119.667 119.800 0.035 0.000 2.084 428 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 428 Q C 2.079 178.081 176.000 0.004 0.000 0.978 428 Q CA 2.178 57.988 55.803 0.012 0.000 0.844 428 Q CB -0.134 28.603 28.738 -0.002 0.000 0.898 428 Q HN 0.408 nan 8.270 nan 0.000 0.426 429 T N 0.971 115.522 114.554 -0.006 0.000 2.708 429 T HA -0.148 4.202 4.350 0.000 0.000 0.266 429 T C 1.969 176.681 174.700 0.020 0.000 1.037 429 T CA 1.210 63.301 62.100 -0.015 0.000 1.146 429 T CB -0.349 68.487 68.868 -0.053 0.000 0.865 429 T HN 0.405 nan 8.240 nan 0.000 0.435 430 A N 2.084 124.938 122.820 0.057 0.000 1.940 430 A HA -0.169 4.151 4.320 0.000 0.000 0.219 430 A C 1.962 179.562 177.584 0.027 0.000 1.176 430 A CA 1.755 53.824 52.037 0.054 0.000 0.631 430 A CB -0.661 18.380 19.000 0.069 0.000 0.814 430 A HN 0.340 nan 8.150 nan 0.000 0.446 431 D N -1.390 119.024 120.400 0.022 0.000 2.371 431 D HA 0.214 4.854 4.640 0.000 0.000 0.221 431 D C 1.410 177.712 176.300 0.004 0.000 0.986 431 D CA 1.270 55.277 54.000 0.011 0.000 0.899 431 D CB -0.107 40.699 40.800 0.010 0.000 0.902 431 D HN 0.672 nan 8.370 nan 0.000 0.530 432 G N 0.457 109.258 108.800 0.001 0.000 2.159 432 G HA2 -0.281 3.679 3.960 0.000 0.000 0.227 432 G HA3 -0.281 3.679 3.960 0.000 0.000 0.227 432 G C 0.173 175.066 174.900 -0.011 0.000 0.986 432 G CA -0.299 44.797 45.100 -0.008 0.000 0.651 432 G HN 0.322 nan 8.290 nan 0.000 0.523 433 K N 1.119 121.515 120.400 -0.007 0.000 2.276 433 K HA 0.515 4.835 4.320 0.000 0.000 0.285 433 K C 0.903 177.500 176.600 -0.006 0.000 1.062 433 K CA -0.491 55.796 56.287 -0.000 0.000 0.918 433 K CB 1.012 33.515 32.500 0.005 0.000 1.055 433 K HN 0.287 nan 8.250 nan 0.000 0.477 434 R N 2.390 122.896 120.500 0.010 0.000 2.583 434 R HA 0.219 4.560 4.340 0.000 0.000 0.268 434 R C -2.109 174.253 176.300 0.102 0.000 1.101 434 R CA -1.712 54.396 56.100 0.014 0.000 1.180 434 R CB -0.128 30.189 30.300 0.028 0.000 1.128 434 R HN 0.387 nan 8.270 nan 0.000 0.568 435 P HA 0.047 nan 4.420 nan 0.000 0.266 435 P C -0.489 176.931 177.300 0.201 0.000 1.195 435 P CA 0.210 63.419 63.100 0.182 0.000 0.768 435 P CB 0.799 32.649 31.700 0.251 0.000 0.838 436 G N 0.079 108.944 108.800 0.109 0.000 3.243 436 G HA2 0.375 4.335 3.960 0.000 0.000 0.248 436 G HA3 0.375 4.335 3.960 0.000 0.000 0.248 436 G C -1.159 173.819 174.900 0.131 0.000 1.267 436 G CA -0.103 45.057 45.100 0.101 0.000 0.906 436 G HN 0.469 nan 8.290 nan 0.000 0.592 437 Y N -0.437 119.850 120.300 -0.020 0.000 3.087 437 Y HA 0.447 4.997 4.550 0.000 0.000 0.227 437 Y C 0.680 176.574 175.900 -0.010 0.000 1.015 437 Y CA 0.191 58.277 58.100 -0.025 0.000 1.399 437 Y CB 0.352 38.795 38.460 -0.029 0.000 1.483 437 Y HN 0.245 nan 8.280 nan 0.000 0.420 438 K N 2.236 122.587 120.400 -0.082 0.000 2.297 438 K HA 0.394 4.714 4.320 0.000 0.000 0.286 438 K C -0.656 175.885 176.600 -0.099 0.000 1.053 438 K CA -0.439 55.743 56.287 -0.173 0.000 0.940 438 K CB 1.819 34.308 32.500 -0.018 0.000 1.019 438 K HN -0.034 nan 8.250 nan 0.000 0.475 439 V N 3.296 123.137 119.914 -0.122 0.000 2.585 439 V HA -0.050 4.070 4.120 0.000 0.000 0.296 439 V C 0.709 176.773 176.094 -0.049 0.000 1.035 439 V CA 0.164 62.422 62.300 -0.070 0.000 1.084 439 V CB 0.568 32.353 31.823 -0.063 0.000 0.953 439 V HN 0.736 nan 8.190 nan 0.000 0.483 440 E N 3.806 123.983 120.200 -0.039 0.000 2.338 440 E HA 0.242 4.592 4.350 0.000 0.000 0.272 440 E C -0.236 176.326 176.600 -0.063 0.000 1.029 440 E CA -0.320 56.056 56.400 -0.041 0.000 0.872 440 E CB 0.804 30.485 29.700 -0.032 0.000 1.015 440 E HN 0.687 nan 8.360 nan 0.000 0.417 441 Q N 2.404 122.160 119.800 -0.073 0.000 2.207 441 Q HA 0.541 4.881 4.340 0.000 0.000 0.237 441 Q C 0.033 175.951 176.000 -0.138 0.000 0.998 441 Q CA -0.767 54.969 55.803 -0.112 0.000 0.951 441 Q CB 1.263 29.941 28.738 -0.100 0.000 1.213 441 Q HN 0.557 nan 8.270 nan 0.000 0.499 442 I N 0.000 120.450 120.570 -0.200 0.000 2.984 442 I HA 0.000 4.170 4.170 0.000 0.000 0.288 442 I CA 0.000 61.174 61.300 -0.211 0.000 1.566 442 I CB 0.000 37.919 38.000 -0.135 0.000 1.214 442 I HN 0.000 nan 8.210 nan 0.000 0.494