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_E 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 0.027 0.000 1.063 16 I CA 0.000 61.319 61.300 0.032 0.000 1.566 16 I CB 0.000 38.021 38.000 0.035 0.000 1.214 17 S N 2.819 118.535 115.700 0.028 0.000 2.565 17 S HA 0.199 4.669 4.470 0.000 0.000 0.276 17 S C 0.699 175.316 174.600 0.028 0.000 1.326 17 S CA -0.153 58.062 58.200 0.025 0.000 1.045 17 S CB 0.850 64.064 63.200 0.022 0.000 0.918 17 S HN 0.550 nan 8.310 nan 0.000 0.505 18 D N 3.189 123.603 120.400 0.024 0.000 2.363 18 D HA 0.132 4.772 4.640 0.000 0.000 0.220 18 D C 1.412 177.728 176.300 0.027 0.000 0.994 18 D CA 0.688 54.703 54.000 0.024 0.000 0.890 18 D CB -0.113 40.698 40.800 0.019 0.000 0.906 18 D HN 0.550 nan 8.370 nan 0.000 0.530 19 A N 0.817 123.653 122.820 0.027 0.000 2.251 19 A HA 0.028 4.348 4.320 0.000 0.000 0.209 19 A C 0.980 178.585 177.584 0.036 0.000 1.187 19 A CA -0.302 51.752 52.037 0.028 0.000 0.823 19 A CB -0.355 18.659 19.000 0.023 0.000 0.846 19 A HN 0.191 nan 8.150 nan 0.000 0.486 20 R N -1.370 119.155 120.500 0.043 0.000 2.539 20 R HA 0.615 4.955 4.340 0.000 0.000 0.275 20 R C 0.867 177.206 176.300 0.064 0.000 1.077 20 R CA 0.236 56.370 56.100 0.056 0.000 1.097 20 R CB 0.723 31.062 30.300 0.064 0.000 1.018 20 R HN -0.045 nan 8.270 nan 0.000 0.483 21 A N 2.837 125.703 122.820 0.077 0.000 1.969 21 A HA -0.197 4.123 4.320 0.000 0.000 0.218 21 A C 0.882 178.531 177.584 0.108 0.000 1.169 21 A CA 1.284 53.373 52.037 0.087 0.000 0.635 21 A CB -0.910 18.148 19.000 0.096 0.000 0.810 21 A HN 0.966 nan 8.150 nan 0.000 0.445 22 N N 1.341 120.119 118.700 0.130 0.000 3.245 22 N HA 0.075 4.815 4.740 0.000 0.000 0.296 22 N C -0.182 175.390 175.510 0.103 0.000 1.254 22 N CA -0.288 52.859 53.050 0.162 0.000 1.190 22 N CB -0.272 38.360 38.487 0.242 0.000 1.460 22 N HN 0.673 nan 8.380 nan 0.000 0.538 23 N N 0.192 118.932 118.700 0.068 0.000 2.347 23 N HA 0.107 4.847 4.740 0.000 0.000 0.253 23 N C 1.031 176.546 175.510 0.008 0.000 1.274 23 N CA -0.491 52.581 53.050 0.038 0.000 0.941 23 N CB 0.706 39.211 38.487 0.030 0.000 1.200 23 N HN 0.235 nan 8.380 nan 0.000 0.514 24 A N 0.605 123.424 122.820 -0.002 0.000 1.903 24 A HA -0.255 4.065 4.320 0.000 0.000 0.219 24 A C 2.199 179.751 177.584 -0.054 0.000 1.191 24 A CA 1.540 53.562 52.037 -0.025 0.000 0.638 24 A CB -0.763 18.228 19.000 -0.014 0.000 0.823 24 A HN 0.769 nan 8.150 nan 0.000 0.451 25 K N -0.642 119.736 120.400 -0.036 0.000 2.032 25 K HA -0.137 4.183 4.320 0.000 0.000 0.209 25 K C 2.090 178.646 176.600 -0.073 0.000 1.048 25 K CA 2.203 58.465 56.287 -0.043 0.000 0.927 25 K CB -0.949 31.541 32.500 -0.016 0.000 0.712 25 K HN 0.500 nan 8.250 nan 0.000 0.441 26 T N 1.932 116.452 114.554 -0.057 0.000 2.708 26 T HA -0.144 4.207 4.350 0.000 0.000 0.266 26 T C 1.958 176.462 174.700 -0.326 0.000 1.037 26 T CA 1.498 63.557 62.100 -0.067 0.000 1.146 26 T CB -0.119 68.777 68.868 0.047 0.000 0.865 26 T HN 0.407 nan 8.240 nan 0.000 0.435 27 Q N 1.086 120.654 119.800 -0.386 0.000 2.170 27 Q HA -0.093 4.247 4.340 0.000 0.000 0.203 27 Q C 2.683 178.284 176.000 -0.664 0.000 0.976 27 Q CA 1.609 56.942 55.803 -0.783 0.000 0.858 27 Q CB -0.353 28.220 28.738 -0.274 0.000 0.907 27 Q HN 0.664 nan 8.270 nan 0.000 0.433 28 S N 0.411 115.917 115.700 -0.323 0.000 2.474 28 S HA -0.154 4.316 4.470 0.000 0.000 0.235 28 S C 1.657 176.148 174.600 -0.183 0.000 0.997 28 S CA 0.786 58.868 58.200 -0.196 0.000 0.949 28 S CB -0.089 63.046 63.200 -0.109 0.000 0.766 28 S HN 0.352 nan 8.310 nan 0.000 0.517 29 Q N 0.188 119.846 119.800 -0.235 0.000 2.451 29 Q HA 0.054 4.394 4.340 0.000 0.000 0.206 29 Q C -0.123 175.871 176.000 -0.011 0.000 0.947 29 Q CA 0.578 56.320 55.803 -0.103 0.000 0.937 29 Q CB -0.034 28.681 28.738 -0.039 0.000 1.025 29 Q HN 1.059 nan 8.270 nan 0.000 0.511 30 Y N -2.877 117.428 120.300 0.009 0.000 2.629 30 Y HA 0.422 4.972 4.550 0.000 0.000 0.282 30 Y C 1.055 176.981 175.900 0.044 0.000 0.994 30 Y CA -0.794 57.311 58.100 0.008 0.000 1.126 30 Y CB -0.411 38.023 38.460 -0.043 0.000 1.187 30 Y HN -0.185 nan 8.280 nan 0.000 0.600 31 Q N 2.362 122.221 119.800 0.098 0.000 2.079 31 Q HA 0.073 4.413 4.340 0.000 0.000 0.200 31 Q C -0.994 175.060 176.000 0.091 0.000 0.974 31 Q CA 1.654 57.498 55.803 0.069 0.000 0.840 31 Q CB -0.952 27.791 28.738 0.009 0.000 0.898 31 Q HN 0.369 nan 8.270 nan 0.000 0.430 32 P HA -0.146 nan 4.420 nan 0.000 0.218 32 P C 0.520 177.948 177.300 0.212 0.000 1.148 32 P CA 1.056 64.245 63.100 0.147 0.000 0.822 32 P CB -0.208 31.580 31.700 0.146 0.000 0.784 33 Y N 0.991 121.344 120.300 0.088 0.000 2.220 33 Y HA -0.118 4.432 4.550 0.000 0.000 0.291 33 Y C 1.950 177.677 175.900 -0.288 0.000 1.129 33 Y CA 1.599 59.703 58.100 0.007 0.000 1.161 33 Y CB -0.276 38.157 38.460 -0.045 0.000 0.997 33 Y HN -0.206 nan 8.280 nan 0.000 0.522 34 K N -0.228 120.084 120.400 -0.146 0.000 2.209 34 K HA -0.154 4.166 4.320 0.000 0.000 0.204 34 K C 0.864 177.205 176.600 -0.431 0.000 1.048 34 K CA 1.422 57.396 56.287 -0.521 0.000 0.940 34 K CB -0.077 32.285 32.500 -0.230 0.000 0.729 34 K HN 0.356 nan 8.250 nan 0.000 0.451 35 D N 0.008 120.286 120.400 -0.204 0.000 2.349 35 D HA 0.010 4.650 4.640 0.000 0.000 0.215 35 D C 0.365 176.604 176.300 -0.103 0.000 1.016 35 D CA 0.318 54.249 54.000 -0.115 0.000 0.870 35 D CB 0.431 41.219 40.800 -0.020 0.000 0.917 35 D HN 0.091 nan 8.370 nan 0.000 0.524 36 A N 0.368 123.058 122.820 -0.217 0.000 3.181 36 A HA 0.563 4.883 4.320 0.000 0.000 0.293 36 A C 1.756 179.265 177.584 -0.124 0.000 1.346 36 A CA 0.107 52.016 52.037 -0.212 0.000 1.018 36 A CB -0.225 18.447 19.000 -0.546 0.000 1.093 36 A HN 0.077 nan 8.150 nan 0.000 0.629 37 A N -0.330 122.448 122.820 -0.070 0.000 1.940 37 A HA -0.144 4.176 4.320 0.000 0.000 0.219 37 A C 1.445 179.079 177.584 0.084 0.000 1.176 37 A CA 1.246 53.260 52.037 -0.038 0.000 0.631 37 A CB -0.614 18.347 19.000 -0.066 0.000 0.814 37 A HN 0.798 nan 8.150 nan 0.000 0.446 38 W N -0.519 120.812 121.300 0.051 0.000 3.180 38 W HA 0.409 5.069 4.660 0.000 0.000 0.254 38 W C 1.260 177.711 176.519 -0.113 0.000 1.318 38 W CA 1.114 58.467 57.345 0.013 0.000 1.608 38 W CB -0.372 29.079 29.460 -0.016 0.000 1.124 38 W HN 0.695 nan 8.180 nan 0.000 0.694 39 G N -0.271 108.538 108.800 0.015 0.000 2.663 39 G HA2 -0.201 3.759 3.960 0.000 0.000 0.686 39 G HA3 -0.201 3.759 3.960 0.000 0.000 0.686 39 G C -0.948 173.765 174.900 -0.311 0.000 1.288 39 G CA -1.346 43.478 45.100 -0.460 0.000 0.836 39 G HN -0.033 nan 8.290 nan 0.000 0.584 40 F N 0.214 120.092 119.950 -0.121 0.000 2.411 40 F HA 0.601 5.128 4.527 0.000 0.000 0.355 40 F C 1.203 177.071 175.800 0.112 0.000 1.117 40 F CA -0.633 57.383 58.000 0.026 0.000 1.139 40 F CB 1.286 40.248 39.000 -0.064 0.000 1.120 40 F HN 0.564 nan 8.300 nan 0.000 0.493 41 I N 3.558 124.301 120.570 0.289 0.000 2.783 41 I HA 0.298 4.468 4.170 0.000 0.000 0.312 41 I C -0.054 176.064 176.117 0.002 0.000 0.988 41 I CA -0.393 60.977 61.300 0.116 0.000 1.182 41 I CB 0.961 38.975 38.000 0.024 0.000 1.368 41 I HN 0.824 nan 8.210 nan 0.000 0.511 42 N N 2.232 120.695 118.700 -0.394 0.000 2.814 42 N HA -0.180 4.560 4.740 0.000 0.000 0.247 42 N C -1.350 173.542 175.510 -1.030 0.000 1.089 42 N CA 0.234 52.713 53.050 -0.951 0.000 0.682 42 N CB -1.320 36.745 38.487 -0.702 0.000 0.970 42 N HN 0.577 nan 8.380 nan 0.000 0.554 43 H N -1.785 116.741 119.070 -0.906 0.000 2.980 43 H HA 0.450 5.006 4.556 0.000 0.000 0.367 43 H C -0.984 173.996 175.328 -0.581 0.000 1.206 43 H CA -0.449 55.294 56.048 -0.508 0.000 1.126 43 H CB 0.753 30.301 29.762 -0.356 0.000 1.838 43 H HN 0.146 nan 8.280 nan 0.000 0.552 44 W N 1.810 123.065 121.300 -0.076 0.000 2.315 44 W HA 0.423 5.083 4.660 0.000 0.000 0.316 44 W C -0.845 175.505 176.519 -0.283 0.000 1.211 44 W CA 0.046 57.379 57.345 -0.020 0.000 1.201 44 W CB 0.478 29.959 29.460 0.035 0.000 1.184 44 W HN 0.383 nan 8.180 nan 0.000 0.544 45 Y N 2.977 123.428 120.300 0.250 0.000 2.524 45 Y HA 0.365 4.915 4.550 0.000 0.000 0.347 45 Y C -1.984 173.728 175.900 -0.313 0.000 1.005 45 Y CA -2.936 55.136 58.100 -0.046 0.000 1.025 45 Y CB 2.021 40.387 38.460 -0.156 0.000 1.275 45 Y HN 0.135 nan 8.280 nan 0.000 0.460 46 P HA 0.192 nan 4.420 nan 0.000 0.276 46 P C -0.523 176.140 177.300 -1.061 0.000 1.230 46 P CA 0.254 62.309 63.100 -1.741 0.000 0.776 46 P CB 2.002 31.786 31.700 -3.192 0.000 0.888 47 A N 4.580 127.021 122.820 -0.633 0.000 1.969 47 A HA 0.363 4.683 4.320 0.000 0.000 0.205 47 A C 0.714 178.325 177.584 0.045 0.000 1.364 47 A CA 0.788 52.736 52.037 -0.149 0.000 0.756 47 A CB -0.009 18.936 19.000 -0.092 0.000 0.988 47 A HN 0.518 nan 8.150 nan 0.000 0.490 48 L N -1.836 119.354 121.223 -0.055 0.000 2.469 48 L HA 0.481 4.821 4.340 0.000 0.000 0.256 48 L C -1.356 175.492 176.870 -0.037 0.000 1.006 48 L CA -0.823 54.034 54.840 0.027 0.000 0.832 48 L CB 2.111 44.184 42.059 0.023 0.000 1.421 48 L HN 0.302 nan 8.230 nan 0.000 0.410 49 F N -0.236 119.713 119.950 -0.001 0.000 2.382 49 F HA 0.151 4.678 4.527 0.000 0.000 0.331 49 F C 1.681 177.337 175.800 -0.240 0.000 1.121 49 F CA -0.067 57.831 58.000 -0.170 0.000 1.183 49 F CB 1.601 40.307 39.000 -0.490 0.000 1.207 49 F HN 0.536 nan 8.300 nan 0.000 0.555 50 T N 0.040 114.643 114.554 0.082 0.000 2.737 50 T HA -0.292 4.058 4.350 0.000 0.000 0.269 50 T C 1.687 176.420 174.700 0.056 0.000 1.040 50 T CA 2.237 64.372 62.100 0.058 0.000 1.142 50 T CB -0.641 68.282 68.868 0.091 0.000 0.861 50 T HN 0.700 nan 8.240 nan 0.000 0.456 51 H N 0.944 120.092 119.070 0.131 0.000 2.545 51 H HA 0.146 4.702 4.556 0.000 0.000 0.282 51 H C 1.653 177.038 175.328 0.094 0.000 1.020 51 H CA 1.014 57.111 56.048 0.082 0.000 1.243 51 H CB -0.465 29.316 29.762 0.032 0.000 1.377 51 H HN 0.412 nan 8.280 nan 0.000 0.581 52 E N -0.016 120.159 120.200 -0.042 0.000 2.478 52 E HA 0.144 4.494 4.350 0.000 0.000 0.194 52 E C -0.334 176.305 176.600 0.065 0.000 1.045 52 E CA 0.034 56.472 56.400 0.062 0.000 0.868 52 E CB 0.443 30.168 29.700 0.043 0.000 0.885 52 E HN 0.374 nan 8.360 nan 0.000 0.505 53 L N 1.653 122.912 121.223 0.059 0.000 2.529 53 L HA 0.232 4.572 4.340 0.000 0.000 0.260 53 L C -0.771 176.138 176.870 0.065 0.000 0.997 53 L CA -0.268 54.607 54.840 0.057 0.000 0.885 53 L CB 1.230 43.318 42.059 0.048 0.000 1.185 53 L HN -0.156 nan 8.230 nan 0.000 0.442 54 E N 1.376 121.615 120.200 0.065 0.000 2.322 54 E HA 0.203 4.553 4.350 0.000 0.000 0.257 54 E C -0.583 176.052 176.600 0.059 0.000 1.155 54 E CA -0.854 55.584 56.400 0.063 0.000 0.936 54 E CB 0.905 30.640 29.700 0.058 0.000 1.130 54 E HN 0.397 nan 8.360 nan 0.000 0.465 55 E N 1.171 121.405 120.200 0.056 0.000 2.652 55 E HA -0.162 4.188 4.350 0.000 0.000 0.255 55 E C -0.658 175.974 176.600 0.052 0.000 0.952 55 E CA 0.633 57.067 56.400 0.058 0.000 0.947 55 E CB -0.080 29.651 29.700 0.052 0.000 0.912 55 E HN 0.457 nan 8.360 nan 0.000 0.489 56 D N 1.625 122.061 120.400 0.060 0.000 3.079 56 D HA -0.234 4.406 4.640 0.000 0.000 0.214 56 D C -0.575 175.749 176.300 0.040 0.000 1.145 56 D CA 1.316 55.344 54.000 0.048 0.000 0.958 56 D CB -0.976 39.844 40.800 0.033 0.000 1.117 56 D HN 0.699 nan 8.370 nan 0.000 0.416 57 Q N 0.120 119.948 119.800 0.048 0.000 2.259 57 Q HA 0.490 4.830 4.340 0.000 0.000 0.249 57 Q C -0.761 175.266 176.000 0.045 0.000 0.914 57 Q CA -0.456 55.370 55.803 0.039 0.000 0.904 57 Q CB 1.390 30.153 28.738 0.042 0.000 1.213 57 Q HN 0.022 nan 8.270 nan 0.000 0.428 58 V N 3.510 123.443 119.914 0.032 0.000 2.495 58 V HA 0.411 4.531 4.120 0.000 0.000 0.298 58 V C -0.864 175.241 176.094 0.018 0.000 1.031 58 V CA -0.640 61.681 62.300 0.035 0.000 0.871 58 V CB 1.715 33.559 31.823 0.035 0.000 0.988 58 V HN 0.819 nan 8.190 nan 0.000 0.432 59 Q N 2.400 122.209 119.800 0.014 0.000 2.289 59 Q HA 0.700 5.040 4.340 0.000 0.000 0.270 59 Q C -0.485 175.490 176.000 -0.041 0.000 1.038 59 Q CA -0.130 55.664 55.803 -0.016 0.000 0.812 59 Q CB 2.248 30.977 28.738 -0.015 0.000 1.300 59 Q HN 0.923 nan 8.270 nan 0.000 0.427 60 G N 3.451 112.209 108.800 -0.070 0.000 2.388 60 G HA2 0.726 4.686 3.960 0.000 0.000 0.330 60 G HA3 0.726 4.686 3.960 0.000 0.000 0.330 60 G C -0.605 174.165 174.900 -0.217 0.000 1.142 60 G CA -0.487 44.552 45.100 -0.101 0.000 0.908 60 G HN 0.782 nan 8.290 nan 0.000 0.473 61 I N -1.940 118.463 120.570 -0.279 0.000 3.509 61 I HA 0.791 4.961 4.170 0.000 0.000 0.311 61 I C -1.303 174.623 176.117 -0.318 0.000 1.178 61 I CA -1.350 59.634 61.300 -0.527 0.000 0.963 61 I CB 2.470 40.046 38.000 -0.706 0.000 1.352 61 I HN 0.465 nan 8.210 nan 0.000 0.482 62 Q N 1.457 121.095 119.800 -0.269 0.000 2.281 62 Q HA 0.665 5.005 4.340 0.000 0.000 0.263 62 Q C -2.170 173.845 176.000 0.026 0.000 0.989 62 Q CA -0.511 55.246 55.803 -0.077 0.000 0.852 62 Q CB 2.777 31.506 28.738 -0.015 0.000 1.337 62 Q HN 0.707 nan 8.270 nan 0.000 0.418 63 I N 2.383 122.904 120.570 -0.081 0.000 2.569 63 I HA 0.305 4.475 4.170 0.000 0.000 0.290 63 I C -0.074 175.919 176.117 -0.207 0.000 1.088 63 I CA -0.857 60.337 61.300 -0.176 0.000 1.047 63 I CB 2.102 39.928 38.000 -0.289 0.000 1.237 63 I HN 0.896 nan 8.210 nan 0.000 0.421 64 C N 4.904 124.075 119.300 -0.216 0.000 4.356 64 C HA -0.158 4.302 4.460 0.000 0.000 0.296 64 C C 1.592 176.649 174.990 0.111 0.000 1.424 64 C CA 0.768 59.726 59.018 -0.100 0.000 2.000 64 C CB -2.430 25.206 27.740 -0.173 0.000 1.262 64 C HN 1.365 nan 8.230 nan 0.000 0.789 65 G N -1.890 107.030 108.800 0.200 0.000 2.184 65 G HA2 -0.209 3.751 3.960 0.000 0.000 0.264 65 G HA3 -0.209 3.751 3.960 0.000 0.000 0.264 65 G C -0.025 174.919 174.900 0.073 0.000 0.975 65 G CA 0.329 45.611 45.100 0.304 0.000 0.642 65 G HN 1.377 nan 8.290 nan 0.000 0.536 66 V N 2.174 122.076 119.914 -0.019 0.000 2.406 66 V HA 0.466 4.586 4.120 0.000 0.000 0.272 66 V C -1.826 174.205 176.094 -0.106 0.000 1.043 66 V CA -1.622 60.632 62.300 -0.077 0.000 0.915 66 V CB 1.564 33.297 31.823 -0.150 0.000 0.988 66 V HN 0.115 nan 8.190 nan 0.000 0.466 67 P HA 0.445 nan 4.420 nan 0.000 0.282 67 P C -0.725 176.515 177.300 -0.100 0.000 1.274 67 P CA 0.069 63.128 63.100 -0.068 0.000 0.770 67 P CB 0.510 32.196 31.700 -0.022 0.000 0.867 68 I N 2.805 123.292 120.570 -0.139 0.000 2.608 68 I HA 0.480 4.650 4.170 0.000 0.000 0.295 68 I C -0.473 175.602 176.117 -0.070 0.000 1.049 68 I CA -1.186 60.032 61.300 -0.136 0.000 1.063 68 I CB 2.634 40.466 38.000 -0.279 0.000 1.248 68 I HN 0.049 nan 8.210 nan 0.000 0.424 69 V N 7.088 127.003 119.914 0.002 0.000 2.540 69 V HA 0.608 4.728 4.120 0.000 0.000 0.302 69 V C -1.122 175.009 176.094 0.062 0.000 1.035 69 V CA -0.371 61.942 62.300 0.022 0.000 0.873 69 V CB 1.867 33.718 31.823 0.046 0.000 0.992 69 V HN 0.500 nan 8.190 nan 0.000 0.428 70 L N 6.679 127.934 121.223 0.052 0.000 2.342 70 L HA 0.762 5.102 4.340 0.000 0.000 0.271 70 L C -0.127 176.804 176.870 0.101 0.000 1.008 70 L CA -0.346 54.547 54.840 0.090 0.000 0.818 70 L CB 1.807 43.902 42.059 0.060 0.000 1.296 70 L HN 0.688 nan 8.230 nan 0.000 0.427 71 R N 1.546 122.138 120.500 0.153 0.000 2.604 71 R HA 0.532 4.872 4.340 0.000 0.000 0.281 71 R C -1.330 175.094 176.300 0.207 0.000 1.020 71 R CA -0.805 55.386 56.100 0.151 0.000 0.899 71 R CB 1.872 32.255 30.300 0.138 0.000 1.205 71 R HN 0.702 nan 8.270 nan 0.000 0.450 72 R N 3.651 124.243 120.500 0.154 0.000 2.295 72 R HA 0.468 4.808 4.340 0.000 0.000 0.324 72 R C -1.509 174.892 176.300 0.168 0.000 0.968 72 R CA -0.447 55.748 56.100 0.159 0.000 0.837 72 R CB 1.484 31.843 30.300 0.099 0.000 1.133 72 R HN 0.317 nan 8.270 nan 0.000 0.450 73 V N 5.539 125.594 119.914 0.235 0.000 2.525 73 V HA 0.217 4.337 4.120 0.000 0.000 0.299 73 V C -0.404 175.798 176.094 0.181 0.000 1.034 73 V CA -1.018 61.397 62.300 0.192 0.000 0.863 73 V CB 1.674 33.611 31.823 0.189 0.000 0.999 73 V HN 0.993 nan 8.190 nan 0.000 0.423 74 N N 3.985 122.755 118.700 0.116 0.000 2.727 74 N HA -0.221 4.519 4.740 0.000 0.000 0.249 74 N C 1.232 176.793 175.510 0.085 0.000 1.048 74 N CA 1.548 54.655 53.050 0.094 0.000 0.714 74 N CB -1.044 37.502 38.487 0.099 0.000 0.959 74 N HN 1.579 nan 8.380 nan 0.000 0.544 75 G N -0.991 107.856 108.800 0.077 0.000 2.284 75 G HA2 -0.392 3.568 3.960 0.000 0.000 0.261 75 G HA3 -0.392 3.568 3.960 0.000 0.000 0.261 75 G C 0.083 175.006 174.900 0.039 0.000 0.997 75 G CA 1.035 46.168 45.100 0.056 0.000 0.621 75 G HN 0.680 nan 8.290 nan 0.000 0.534 76 K N 0.616 121.046 120.400 0.050 0.000 2.156 76 K HA 0.608 4.928 4.320 0.000 0.000 0.271 76 K C 0.031 176.587 176.600 -0.072 0.000 0.995 76 K CA -0.652 55.600 56.287 -0.059 0.000 0.890 76 K CB 1.412 33.832 32.500 -0.133 0.000 1.073 76 K HN 0.030 nan 8.250 nan 0.000 0.454 77 V N 5.229 125.042 119.914 -0.169 0.000 2.439 77 V HA 0.409 4.529 4.120 0.000 0.000 0.282 77 V C -0.640 175.297 176.094 -0.263 0.000 1.039 77 V CA -0.518 61.737 62.300 -0.075 0.000 0.913 77 V CB 0.586 32.405 31.823 -0.007 0.000 0.983 77 V HN 0.590 nan 8.190 nan 0.000 0.460 78 F N 2.155 122.152 119.950 0.078 0.000 2.546 78 F HA 0.824 5.351 4.527 0.000 0.000 0.320 78 F C 0.305 176.164 175.800 0.098 0.000 1.076 78 F CA -0.628 57.425 58.000 0.089 0.000 0.928 78 F CB 2.088 41.135 39.000 0.079 0.000 1.189 78 F HN 0.552 nan 8.300 nan 0.000 0.465 79 A N 3.201 126.202 122.820 0.302 0.000 2.374 79 A HA 0.902 5.222 4.320 0.000 0.000 0.305 79 A C -1.677 176.096 177.584 0.314 0.000 1.053 79 A CA -0.465 51.730 52.037 0.262 0.000 0.726 79 A CB 1.062 20.202 19.000 0.234 0.000 1.229 79 A HN 0.615 nan 8.150 nan 0.000 0.431 80 L N 0.458 121.847 121.223 0.278 0.000 2.322 80 L HA 0.562 4.902 4.340 0.000 0.000 0.252 80 L C 0.230 177.283 176.870 0.305 0.000 1.055 80 L CA -0.606 54.373 54.840 0.231 0.000 0.849 80 L CB 1.505 43.610 42.059 0.076 0.000 1.446 80 L HN 0.741 nan 8.230 nan 0.000 0.416 81 K N 0.723 121.279 120.400 0.260 0.000 2.379 81 K HA 0.054 4.374 4.320 0.000 0.000 0.284 81 K C -0.514 176.107 176.600 0.034 0.000 1.044 81 K CA -0.212 56.208 56.287 0.222 0.000 0.974 81 K CB 0.453 33.047 32.500 0.157 0.000 0.962 81 K HN 0.504 nan 8.250 nan 0.000 0.474 82 D N 4.419 124.832 120.400 0.022 0.000 2.767 82 D HA -0.022 4.618 4.640 0.000 0.000 0.231 82 D C -0.960 175.341 176.300 0.001 0.000 1.105 82 D CA 0.493 54.497 54.000 0.006 0.000 1.024 82 D CB -0.128 40.674 40.800 0.002 0.000 1.123 82 D HN 0.459 nan 8.370 nan 0.000 0.470 83 Q N 1.895 121.672 119.800 -0.039 0.000 2.406 83 Q HA 0.164 4.504 4.340 0.000 0.000 0.244 83 Q C -1.318 174.626 176.000 -0.093 0.000 0.884 83 Q CA -0.695 55.085 55.803 -0.038 0.000 0.813 83 Q CB 0.778 29.500 28.738 -0.026 0.000 1.368 83 Q HN 0.289 nan 8.270 nan 0.000 0.439 84 C N 5.016 124.283 119.300 -0.055 0.000 2.634 84 C HA 0.096 4.556 4.460 0.000 0.000 0.418 84 C C 1.844 176.828 174.990 -0.010 0.000 1.373 84 C CA -0.214 58.796 59.018 -0.014 0.000 1.756 84 C CB -0.805 26.951 27.740 0.026 0.000 2.589 84 C HN 0.905 nan 8.230 nan 0.000 0.602 85 L N 4.665 125.943 121.223 0.092 0.000 2.551 85 L HA 0.064 4.404 4.340 0.000 0.000 0.228 85 L C 2.154 179.039 176.870 0.025 0.000 1.153 85 L CA 1.629 56.525 54.840 0.093 0.000 0.851 85 L CB -1.464 40.723 42.059 0.214 0.000 0.959 85 L HN 0.922 nan 8.230 nan 0.000 0.451 86 H N 1.479 120.343 119.070 -0.344 0.000 2.265 86 H HA 0.092 4.648 4.556 0.000 0.000 0.305 86 H C 0.848 175.969 175.328 -0.345 0.000 1.054 86 H CA 1.507 57.173 56.048 -0.636 0.000 1.296 86 H CB 0.381 29.242 29.762 -1.502 0.000 1.395 86 H HN 0.325 nan 8.280 nan 0.000 0.502 87 R N -0.698 119.519 120.500 -0.473 0.000 2.659 87 R HA 0.153 4.493 4.340 0.000 0.000 0.418 87 R C 0.527 176.727 176.300 -0.167 0.000 1.076 87 R CA 0.407 56.267 56.100 -0.400 0.000 1.093 87 R CB 1.422 31.385 30.300 -0.561 0.000 1.400 87 R HN 0.640 nan 8.270 nan 0.000 0.583 88 G N 1.562 110.294 108.800 -0.113 0.000 2.168 88 G HA2 -0.313 3.647 3.960 0.000 0.000 0.257 88 G HA3 -0.313 3.647 3.960 0.000 0.000 0.257 88 G C 0.430 175.333 174.900 0.005 0.000 0.997 88 G CA 0.571 45.645 45.100 -0.044 0.000 0.708 88 G HN 0.299 nan 8.290 nan 0.000 0.520 89 V N -2.700 117.222 119.914 0.014 0.000 3.003 89 V HA 0.650 4.770 4.120 0.000 0.000 0.305 89 V C 0.934 177.096 176.094 0.114 0.000 1.078 89 V CA -1.006 61.349 62.300 0.092 0.000 1.083 89 V CB 0.859 32.710 31.823 0.047 0.000 1.039 89 V HN 0.356 nan 8.190 nan 0.000 0.481 90 R N 2.219 122.847 120.500 0.213 0.000 2.347 90 R HA 0.380 4.720 4.340 0.000 0.000 0.304 90 R C 1.004 177.507 176.300 0.339 0.000 1.072 90 R CA -0.309 55.908 56.100 0.195 0.000 0.980 90 R CB 0.856 31.246 30.300 0.151 0.000 0.986 90 R HN 0.775 nan 8.270 nan 0.000 0.448 91 L N 1.673 123.034 121.223 0.230 0.000 2.201 91 L HA -0.162 4.178 4.340 0.000 0.000 0.212 91 L C 2.242 179.305 176.870 0.320 0.000 1.105 91 L CA 1.259 56.280 54.840 0.301 0.000 0.775 91 L CB -0.304 41.860 42.059 0.175 0.000 0.913 91 L HN 0.693 nan 8.230 nan 0.000 0.440 92 S N -1.119 114.693 115.700 0.186 0.000 2.515 92 S HA -0.102 4.368 4.470 0.000 0.000 0.231 92 S C 1.583 176.203 174.600 0.034 0.000 0.987 92 S CA 0.441 58.697 58.200 0.093 0.000 0.936 92 S CB -0.199 63.023 63.200 0.035 0.000 0.766 92 S HN 0.461 nan 8.310 nan 0.000 0.528 93 E N 1.006 121.237 120.200 0.052 0.000 2.150 93 E HA 0.058 4.408 4.350 0.000 0.000 0.193 93 E C 0.647 177.016 176.600 -0.385 0.000 0.985 93 E CA 0.686 56.998 56.400 -0.147 0.000 0.814 93 E CB 0.097 29.720 29.700 -0.130 0.000 0.752 93 E HN 0.341 nan 8.360 nan 0.000 0.466 94 K N 0.831 120.929 120.400 -0.504 0.000 2.895 94 K HA 0.219 4.539 4.320 0.000 0.000 0.191 94 K C -2.868 173.654 176.600 -0.130 0.000 1.117 94 K CA -1.936 54.046 56.287 -0.508 0.000 0.988 94 K CB 1.548 33.430 32.500 -1.030 0.000 1.181 94 K HN -0.154 nan 8.250 nan 0.000 0.598 95 P HA -0.090 nan 4.420 nan 0.000 0.255 95 P C -1.059 176.239 177.300 -0.004 0.000 1.161 95 P CA 0.873 63.983 63.100 0.016 0.000 0.768 95 P CB 0.381 32.073 31.700 -0.013 0.000 0.746 96 T N 3.982 118.549 114.554 0.022 0.000 2.985 96 T HA 0.375 4.725 4.350 0.000 0.000 0.315 96 T C -0.892 173.681 174.700 -0.213 0.000 1.001 96 T CA -0.206 61.821 62.100 -0.122 0.000 1.016 96 T CB 0.314 69.177 68.868 -0.007 0.000 0.993 96 T HN 0.266 nan 8.240 nan 0.000 0.454 97 C N 2.939 122.037 119.300 -0.337 0.000 2.397 97 C HA 0.493 4.953 4.460 0.000 0.000 0.325 97 C C 0.889 175.666 174.990 -0.354 0.000 1.201 97 C CA -0.834 58.041 59.018 -0.237 0.000 1.377 97 C CB -0.214 27.481 27.740 -0.075 0.000 2.038 97 C HN 0.996 nan 8.230 nan 0.000 0.457 98 F N 1.250 121.223 119.950 0.038 0.000 2.656 98 F HA 0.142 4.669 4.527 0.000 0.000 0.291 98 F C 1.704 177.513 175.800 0.014 0.000 1.122 98 F CA 0.381 58.396 58.000 0.025 0.000 1.427 98 F CB 0.200 39.211 39.000 0.019 0.000 1.125 98 F HN 0.663 nan 8.300 nan 0.000 0.583 99 T N -3.808 110.838 114.554 0.154 0.000 2.865 99 T HA 0.312 4.662 4.350 0.000 0.000 0.294 99 T C 0.642 175.364 174.700 0.037 0.000 1.119 99 T CA -0.907 61.244 62.100 0.085 0.000 1.007 99 T CB 2.138 71.048 68.868 0.070 0.000 1.225 99 T HN -0.288 nan 8.240 nan 0.000 0.515 100 K N 0.806 121.219 120.400 0.022 0.000 2.283 100 K HA 0.005 4.326 4.320 0.000 0.000 0.202 100 K C 1.945 178.517 176.600 -0.048 0.000 1.048 100 K CA 1.370 57.660 56.287 0.004 0.000 0.948 100 K CB -0.263 32.249 32.500 0.021 0.000 0.742 100 K HN 0.787 nan 8.250 nan 0.000 0.458 101 S N -0.567 115.100 115.700 -0.055 0.000 2.554 101 S HA 0.048 4.518 4.470 0.000 0.000 0.226 101 S C 0.705 175.235 174.600 -0.118 0.000 0.980 101 S CA -0.321 57.806 58.200 -0.122 0.000 0.939 101 S CB -0.007 63.149 63.200 -0.073 0.000 0.832 101 S HN 0.246 nan 8.310 nan 0.000 0.486 102 T N -1.022 113.501 114.554 -0.052 0.000 2.778 102 T HA 0.759 5.109 4.350 0.000 0.000 0.293 102 T C -1.066 173.660 174.700 0.043 0.000 1.144 102 T CA -0.907 61.196 62.100 0.005 0.000 1.010 102 T CB 1.567 70.466 68.868 0.050 0.000 1.325 102 T HN 0.358 nan 8.240 nan 0.000 0.515 103 I N 0.497 121.139 120.570 0.120 0.000 2.644 103 I HA 0.613 4.783 4.170 0.000 0.000 0.291 103 I C -1.210 175.058 176.117 0.253 0.000 1.180 103 I CA -0.373 61.017 61.300 0.150 0.000 1.040 103 I CB 2.079 40.168 38.000 0.148 0.000 1.255 103 I HN 0.845 nan 8.210 nan 0.000 0.422 104 S N 5.310 121.147 115.700 0.228 0.000 2.664 104 S HA 0.431 4.901 4.470 0.000 0.000 0.304 104 S C -0.973 173.806 174.600 0.298 0.000 1.099 104 S CA -0.542 57.830 58.200 0.287 0.000 1.003 104 S CB 1.776 65.200 63.200 0.373 0.000 1.092 104 S HN 0.737 nan 8.310 nan 0.000 0.525 105 C N 4.177 123.650 119.300 0.287 0.000 2.415 105 C HA 0.389 4.849 4.460 0.000 0.000 0.369 105 C C 1.773 176.808 174.990 0.074 0.000 1.279 105 C CA -0.842 58.253 59.018 0.129 0.000 1.886 105 C CB -1.019 26.778 27.740 0.094 0.000 2.468 105 C HN 1.040 nan 8.230 nan 0.000 0.553 106 W N 4.087 125.490 121.300 0.171 0.000 2.611 106 W HA -0.056 4.604 4.660 0.000 0.000 0.251 106 W C 1.287 177.889 176.519 0.138 0.000 1.265 106 W CA 0.274 57.693 57.345 0.123 0.000 1.295 106 W CB -1.212 28.271 29.460 0.040 0.000 1.129 106 W HN 0.915 nan 8.180 nan 0.000 0.630 107 Y N 1.294 121.251 120.300 -0.572 0.000 2.197 107 Y HA -0.122 4.428 4.550 0.000 0.000 0.281 107 Y C 1.699 177.309 175.900 -0.482 0.000 1.099 107 Y CA 1.704 59.436 58.100 -0.613 0.000 1.092 107 Y CB -0.340 37.526 38.460 -0.989 0.000 1.028 107 Y HN -0.111 nan 8.280 nan 0.000 0.489 108 H N -1.090 118.019 119.070 0.064 0.000 2.592 108 H HA 0.288 4.844 4.556 0.000 0.000 0.279 108 H C 0.986 176.380 175.328 0.109 0.000 1.089 108 H CA 0.449 56.520 56.048 0.038 0.000 1.150 108 H CB 0.856 30.559 29.762 -0.098 0.000 1.575 108 H HN 0.589 nan 8.280 nan 0.000 0.547 109 G N 0.372 109.297 108.800 0.210 0.000 2.159 109 G HA2 -0.318 3.642 3.960 0.000 0.000 0.256 109 G HA3 -0.318 3.642 3.960 0.000 0.000 0.256 109 G C -0.099 174.909 174.900 0.179 0.000 0.977 109 G CA -0.371 44.845 45.100 0.194 0.000 0.652 109 G HN 0.206 nan 8.290 nan 0.000 0.531 110 F N 1.964 121.856 119.950 -0.096 0.000 2.608 110 F HA 0.421 4.948 4.527 0.000 0.000 0.380 110 F C 1.252 176.804 175.800 -0.414 0.000 1.083 110 F CA 0.699 58.525 58.000 -0.290 0.000 1.266 110 F CB 0.777 39.647 39.000 -0.216 0.000 1.076 110 F HN -0.022 nan 8.300 nan 0.000 0.574 111 T N 5.340 119.593 114.554 -0.501 0.000 2.824 111 T HA 0.626 4.976 4.350 0.000 0.000 0.282 111 T C -0.892 173.430 174.700 -0.630 0.000 0.993 111 T CA -0.436 61.446 62.100 -0.363 0.000 0.967 111 T CB 0.654 69.448 68.868 -0.122 0.000 0.960 111 T HN 0.133 nan 8.240 nan 0.000 0.441 112 F N 0.970 120.964 119.950 0.074 0.000 2.546 112 F HA 0.449 4.976 4.527 0.000 0.000 0.320 112 F C 0.418 176.225 175.800 0.010 0.000 1.076 112 F CA -1.462 56.565 58.000 0.045 0.000 0.928 112 F CB 1.111 40.149 39.000 0.064 0.000 1.189 112 F HN 0.420 nan 8.300 nan 0.000 0.465 113 D N 1.928 122.426 120.400 0.163 0.000 2.343 113 D HA 0.197 4.837 4.640 0.000 0.000 0.255 113 D C 1.000 177.315 176.300 0.026 0.000 1.187 113 D CA 0.137 54.169 54.000 0.053 0.000 0.875 113 D CB 0.857 41.676 40.800 0.032 0.000 1.136 113 D HN 0.540 nan 8.370 nan 0.000 0.469 114 L N 2.871 124.033 121.223 -0.101 0.000 2.079 114 L HA -0.144 4.196 4.340 0.000 0.000 0.210 114 L C 2.085 178.889 176.870 -0.110 0.000 1.081 114 L CA 1.152 55.858 54.840 -0.224 0.000 0.752 114 L CB -0.328 41.305 42.059 -0.710 0.000 0.896 114 L HN 0.543 nan 8.230 nan 0.000 0.433 115 E N -0.029 120.118 120.200 -0.088 0.000 2.072 115 E HA -0.163 4.187 4.350 0.000 0.000 0.190 115 E C 1.962 178.629 176.600 0.111 0.000 0.982 115 E CA 1.869 58.341 56.400 0.119 0.000 0.803 115 E CB 0.103 29.860 29.700 0.095 0.000 0.755 115 E HN 0.474 nan 8.360 nan 0.000 0.453 116 T N -4.937 109.656 114.554 0.065 0.000 2.971 116 T HA 0.339 4.689 4.350 0.000 0.000 0.252 116 T C 1.546 176.279 174.700 0.055 0.000 1.022 116 T CA 0.438 62.571 62.100 0.055 0.000 0.980 116 T CB 0.546 69.440 68.868 0.044 0.000 1.044 116 T HN 0.315 nan 8.240 nan 0.000 0.501 117 G N 1.906 110.754 108.800 0.079 0.000 2.184 117 G HA2 -0.303 3.657 3.960 0.000 0.000 0.264 117 G HA3 -0.303 3.657 3.960 0.000 0.000 0.264 117 G C 0.005 175.023 174.900 0.196 0.000 0.975 117 G CA 0.433 45.597 45.100 0.107 0.000 0.642 117 G HN 0.867 nan 8.290 nan 0.000 0.536 118 K N 0.152 120.639 120.400 0.146 0.000 2.355 118 K HA 0.384 4.704 4.320 0.000 0.000 0.270 118 K C 0.506 177.203 176.600 0.162 0.000 1.003 118 K CA -0.762 55.607 56.287 0.136 0.000 0.957 118 K CB 0.263 32.798 32.500 0.059 0.000 0.939 118 K HN 0.258 nan 8.250 nan 0.000 0.482 119 L N 7.139 128.432 121.223 0.116 0.000 2.454 119 L HA 0.035 4.375 4.340 0.000 0.000 0.284 119 L C 0.717 177.495 176.870 -0.152 0.000 1.139 119 L CA 0.239 55.019 54.840 -0.101 0.000 0.911 119 L CB 0.553 42.553 42.059 -0.099 0.000 1.262 119 L HN 0.608 nan 8.230 nan 0.000 0.453 120 V N 1.625 121.442 119.914 -0.162 0.000 2.871 120 V HA 0.227 4.347 4.120 0.000 0.000 0.256 120 V C 0.917 176.906 176.094 -0.175 0.000 1.082 120 V CA 1.295 63.518 62.300 -0.128 0.000 1.105 120 V CB -0.598 31.176 31.823 -0.083 0.000 0.713 120 V HN 0.887 nan 8.190 nan 0.000 0.473 121 T N -1.199 113.199 114.554 -0.261 0.000 2.652 121 T HA 0.529 4.879 4.350 0.000 0.000 0.303 121 T C -2.123 172.350 174.700 -0.378 0.000 1.738 121 T CA -0.375 61.559 62.100 -0.276 0.000 0.969 121 T CB 1.234 69.987 68.868 -0.192 0.000 1.778 121 T HN 0.219 nan 8.240 nan 0.000 0.494 122 I N 2.722 123.085 120.570 -0.345 0.000 2.468 122 I HA 0.314 4.484 4.170 0.000 0.000 0.285 122 I C 1.615 177.606 176.117 -0.209 0.000 1.039 122 I CA -0.903 60.188 61.300 -0.348 0.000 1.074 122 I CB 2.055 39.765 38.000 -0.484 0.000 1.228 122 I HN 0.547 nan 8.210 nan 0.000 0.436 123 V N 4.573 124.394 119.914 -0.155 0.000 2.233 123 V HA -0.376 3.744 4.120 0.000 0.000 0.256 123 V C 1.867 177.877 176.094 -0.140 0.000 1.069 123 V CA 2.723 64.921 62.300 -0.170 0.000 1.054 123 V CB -0.648 31.082 31.823 -0.155 0.000 0.664 123 V HN 0.927 nan 8.190 nan 0.000 0.453 124 A N -0.533 122.232 122.820 -0.091 0.000 2.577 124 A HA 0.392 4.712 4.320 0.000 0.000 0.280 124 A C 0.702 178.241 177.584 -0.074 0.000 1.331 124 A CA 0.383 52.379 52.037 -0.069 0.000 0.935 124 A CB -0.417 18.566 19.000 -0.027 0.000 1.082 124 A HN 0.557 nan 8.150 nan 0.000 0.525 125 N N -0.097 118.536 118.700 -0.111 0.000 2.658 125 N HA 0.107 4.847 4.740 0.000 0.000 0.238 125 N C -2.434 172.982 175.510 -0.157 0.000 1.495 125 N CA -0.769 52.209 53.050 -0.121 0.000 0.883 125 N CB 0.817 39.227 38.487 -0.129 0.000 1.463 125 N HN 0.040 nan 8.380 nan 0.000 0.531 126 P HA -0.040 nan 4.420 nan 0.000 0.231 126 P C -0.139 177.085 177.300 -0.127 0.000 1.158 126 P CA 1.119 64.135 63.100 -0.141 0.000 0.763 126 P CB 0.431 32.061 31.700 -0.116 0.000 0.805 127 E N -0.386 119.746 120.200 -0.114 0.000 2.603 127 E HA 0.089 4.439 4.350 0.000 0.000 0.211 127 E C -0.184 176.356 176.600 -0.101 0.000 0.995 127 E CA -0.316 56.027 56.400 -0.096 0.000 0.990 127 E CB 0.130 29.786 29.700 -0.073 0.000 1.036 127 E HN 0.273 nan 8.360 nan 0.000 0.475 128 D N 2.232 122.554 120.400 -0.130 0.000 2.443 128 D HA -0.055 4.585 4.640 0.000 0.000 0.239 128 D C 1.418 177.650 176.300 -0.114 0.000 1.136 128 D CA 0.277 54.201 54.000 -0.126 0.000 0.879 128 D CB 0.923 41.618 40.800 -0.174 0.000 1.195 128 D HN 0.005 nan 8.370 nan 0.000 0.443 129 K N 2.697 123.049 120.400 -0.081 0.000 2.360 129 K HA -0.138 4.182 4.320 0.000 0.000 0.201 129 K C 1.649 178.209 176.600 -0.066 0.000 1.046 129 K CA 0.668 56.917 56.287 -0.064 0.000 0.945 129 K CB -0.082 32.392 32.500 -0.042 0.000 0.750 129 K HN 0.367 nan 8.250 nan 0.000 0.464 130 L N 1.736 122.910 121.223 -0.082 0.000 2.217 130 L HA 0.147 4.487 4.340 0.000 0.000 0.211 130 L C 0.607 177.416 176.870 -0.102 0.000 1.107 130 L CA 0.790 55.589 54.840 -0.069 0.000 0.783 130 L CB -0.083 41.944 42.059 -0.054 0.000 0.919 130 L HN 0.168 nan 8.230 nan 0.000 0.442 131 I N 0.695 121.167 120.570 -0.163 0.000 2.826 131 I HA 0.017 4.187 4.170 0.000 0.000 0.295 131 I C 1.647 177.701 176.117 -0.105 0.000 1.213 131 I CA 1.014 62.208 61.300 -0.177 0.000 1.436 131 I CB -0.375 37.506 38.000 -0.199 0.000 1.348 131 I HN 0.500 nan 8.210 nan 0.000 0.570 132 G N 3.975 112.724 108.800 -0.086 0.000 2.234 132 G HA2 -0.358 3.602 3.960 0.000 0.000 0.260 132 G HA3 -0.358 3.602 3.960 0.000 0.000 0.260 132 G C 0.906 175.794 174.900 -0.020 0.000 0.987 132 G CA 0.720 45.792 45.100 -0.046 0.000 0.625 132 G HN 0.761 nan 8.290 nan 0.000 0.532 133 T N -2.858 111.686 114.554 -0.018 0.000 3.129 133 T HA 0.488 4.838 4.350 0.000 0.000 0.251 133 T C 0.771 175.486 174.700 0.024 0.000 1.117 133 T CA 1.761 63.861 62.100 0.000 0.000 1.034 133 T CB 0.680 69.546 68.868 -0.003 0.000 0.968 133 T HN 1.325 nan 8.240 nan 0.000 0.526 134 T N -1.528 113.052 114.554 0.043 0.000 2.658 134 T HA 0.618 4.968 4.350 0.000 0.000 0.306 134 T C -1.230 173.545 174.700 0.125 0.000 1.544 134 T CA 0.123 62.269 62.100 0.078 0.000 0.991 134 T CB 1.181 70.107 68.868 0.097 0.000 1.774 134 T HN 0.757 nan 8.240 nan 0.000 0.479 135 G N -0.201 108.695 108.800 0.160 0.000 2.342 135 G HA2 0.545 4.505 3.960 0.000 0.000 0.297 135 G HA3 0.545 4.505 3.960 0.000 0.000 0.297 135 G C -1.027 173.946 174.900 0.123 0.000 1.313 135 G CA 0.139 45.382 45.100 0.238 0.000 0.830 135 G HN 1.556 nan 8.290 nan 0.000 0.506 136 V N -1.919 118.008 119.914 0.021 0.000 2.834 136 V HA 0.831 4.951 4.120 0.000 0.000 0.313 136 V C 0.525 176.561 176.094 -0.098 0.000 1.060 136 V CA -0.545 61.684 62.300 -0.119 0.000 0.989 136 V CB 1.196 32.809 31.823 -0.350 0.000 1.041 136 V HN 0.911 nan 8.190 nan 0.000 0.459 137 T N 3.361 117.840 114.554 -0.127 0.000 2.940 137 T HA 0.374 4.724 4.350 0.000 0.000 0.309 137 T C 0.503 174.955 174.700 -0.414 0.000 1.056 137 T CA 0.573 62.520 62.100 -0.255 0.000 1.137 137 T CB 0.257 68.944 68.868 -0.302 0.000 0.976 137 T HN 1.224 nan 8.240 nan 0.000 0.547 138 T N 0.402 114.695 114.554 -0.434 0.000 2.945 138 T HA 0.648 4.998 4.350 0.000 0.000 0.286 138 T C -1.182 173.159 174.700 -0.599 0.000 1.025 138 T CA -0.860 61.040 62.100 -0.333 0.000 1.039 138 T CB 0.755 69.580 68.868 -0.072 0.000 1.068 138 T HN 0.492 nan 8.240 nan 0.000 0.497 139 Y N 0.463 120.805 120.300 0.070 0.000 2.346 139 Y HA 0.470 5.020 4.550 0.000 0.000 0.332 139 Y C -2.552 173.389 175.900 0.069 0.000 0.985 139 Y CA -2.629 55.503 58.100 0.054 0.000 1.112 139 Y CB 1.744 40.212 38.460 0.014 0.000 1.170 139 Y HN 0.510 nan 8.280 nan 0.000 0.447 140 P HA 0.021 nan 4.420 nan 0.000 0.265 140 P C -0.893 176.554 177.300 0.245 0.000 1.187 140 P CA 0.160 63.344 63.100 0.139 0.000 0.766 140 P CB 0.677 32.379 31.700 0.003 0.000 0.820 141 V N 3.803 123.897 119.914 0.300 0.000 2.656 141 V HA 0.361 4.481 4.120 0.000 0.000 0.307 141 V C -0.434 175.894 176.094 0.390 0.000 1.051 141 V CA -0.313 62.199 62.300 0.353 0.000 0.893 141 V CB 1.861 33.769 31.823 0.142 0.000 0.999 141 V HN 0.591 nan 8.190 nan 0.000 0.426 142 H N 3.552 122.808 119.070 0.310 0.000 3.092 142 H HA 0.406 4.962 4.556 0.000 0.000 0.308 142 H C -0.731 174.651 175.328 0.091 0.000 1.047 142 H CA -0.397 55.687 56.048 0.061 0.000 1.466 142 H CB 1.330 30.904 29.762 -0.314 0.000 1.597 142 H HN 0.813 nan 8.280 nan 0.000 0.512 143 E N 4.125 124.491 120.200 0.275 0.000 2.197 143 E HA 0.511 4.861 4.350 0.000 0.000 0.281 143 E C -1.313 175.421 176.600 0.224 0.000 0.995 143 E CA -0.739 55.783 56.400 0.204 0.000 0.808 143 E CB 1.378 31.132 29.700 0.090 0.000 1.093 143 E HN 0.287 nan 8.360 nan 0.000 0.394 144 V N 5.449 125.481 119.914 0.197 0.000 2.852 144 V HA 0.208 4.328 4.120 0.000 0.000 0.300 144 V C -1.204 174.965 176.094 0.126 0.000 1.205 144 V CA -0.701 61.690 62.300 0.151 0.000 0.940 144 V CB 1.812 33.714 31.823 0.132 0.000 1.047 144 V HN 0.970 nan 8.190 nan 0.000 0.429 145 N N 4.648 123.406 118.700 0.097 0.000 2.699 145 N HA -0.209 4.531 4.740 0.000 0.000 0.256 145 N C 1.070 176.643 175.510 0.105 0.000 0.993 145 N CA 1.955 55.059 53.050 0.091 0.000 0.759 145 N CB -0.994 37.547 38.487 0.090 0.000 0.906 145 N HN 1.943 nan 8.380 nan 0.000 0.541 146 G N -1.707 107.156 108.800 0.105 0.000 2.195 146 G HA2 -0.313 3.647 3.960 0.000 0.000 0.246 146 G HA3 -0.313 3.647 3.960 0.000 0.000 0.246 146 G C 0.039 175.046 174.900 0.178 0.000 0.984 146 G CA 0.527 45.707 45.100 0.134 0.000 0.633 146 G HN 0.416 nan 8.290 nan 0.000 0.525 147 M N 0.413 120.071 119.600 0.097 0.000 2.393 147 M HA 0.615 5.095 4.480 0.000 0.000 0.316 147 M C -0.362 175.839 176.300 -0.165 0.000 1.087 147 M CA -0.705 54.537 55.300 -0.097 0.000 0.937 147 M CB 2.343 34.753 32.600 -0.317 0.000 1.668 147 M HN 0.031 nan 8.290 nan 0.000 0.438 148 I N 2.992 123.388 120.570 -0.290 0.000 2.328 148 I HA 0.353 4.523 4.170 0.000 0.000 0.287 148 I C -1.088 174.828 176.117 -0.334 0.000 1.012 148 I CA -0.281 60.922 61.300 -0.161 0.000 1.195 148 I CB 0.519 38.475 38.000 -0.073 0.000 1.350 148 I HN 0.488 nan 8.210 nan 0.000 0.464 149 F N 5.481 125.386 119.950 -0.077 0.000 2.397 149 F HA 0.594 5.121 4.527 0.000 0.000 0.331 149 F C 0.194 176.155 175.800 0.267 0.000 1.090 149 F CA -0.661 57.327 58.000 -0.021 0.000 1.065 149 F CB 1.650 40.603 39.000 -0.078 0.000 1.184 149 F HN 0.003 nan 8.300 nan 0.000 0.499 150 V N 2.937 123.121 119.914 0.451 0.000 2.709 150 V HA 0.242 4.362 4.120 0.000 0.000 0.308 150 V C -1.078 175.100 176.094 0.140 0.000 1.062 150 V CA -0.961 61.523 62.300 0.307 0.000 0.901 150 V CB 2.020 33.900 31.823 0.096 0.000 1.003 150 V HN 0.521 nan 8.190 nan 0.000 0.425 151 F N 5.284 124.953 119.950 -0.469 0.000 2.423 151 F HA 0.471 4.998 4.527 0.000 0.000 0.356 151 F C 0.188 175.822 175.800 -0.276 0.000 1.170 151 F CA -0.393 57.093 58.000 -0.856 0.000 1.163 151 F CB 0.680 38.795 39.000 -1.474 0.000 1.318 151 F HN 0.285 nan 8.300 nan 0.000 0.569 152 V N 7.710 127.350 119.914 -0.456 0.000 2.415 152 V HA 0.301 4.421 4.120 0.000 0.000 0.267 152 V C 0.128 175.944 176.094 -0.463 0.000 1.042 152 V CA -0.182 61.928 62.300 -0.316 0.000 1.000 152 V CB -0.006 31.688 31.823 -0.215 0.000 1.015 152 V HN 0.761 nan 8.190 nan 0.000 0.478 153 R N 3.186 123.595 120.500 -0.151 0.000 2.912 153 R HA 0.713 5.053 4.340 0.000 0.000 0.262 153 R C -0.730 175.594 176.300 0.039 0.000 1.057 153 R CA -1.050 54.916 56.100 -0.222 0.000 0.981 153 R CB 1.877 32.077 30.300 -0.165 0.000 1.201 153 R HN 0.523 nan 8.270 nan 0.000 0.484 154 E N 0.471 120.693 120.200 0.036 0.000 2.373 154 E HA 0.010 4.361 4.350 0.000 0.000 0.263 154 E C -0.159 176.508 176.600 0.113 0.000 1.073 154 E CA -0.524 55.930 56.400 0.090 0.000 0.894 154 E CB 0.663 30.428 29.700 0.108 0.000 1.008 154 E HN 0.523 nan 8.360 nan 0.000 0.420 155 D N 1.548 121.991 120.400 0.073 0.000 2.190 155 D HA -0.180 4.460 4.640 0.000 0.000 0.200 155 D C 1.018 177.347 176.300 0.049 0.000 0.992 155 D CA 1.430 55.452 54.000 0.037 0.000 0.854 155 D CB -0.131 40.683 40.800 0.022 0.000 0.936 155 D HN 0.495 nan 8.370 nan 0.000 0.462 156 D N -1.034 119.414 120.400 0.080 0.000 2.363 156 D HA -0.069 4.571 4.640 0.000 0.000 0.214 156 D C 0.110 176.468 176.300 0.097 0.000 1.093 156 D CA -0.625 53.415 54.000 0.066 0.000 0.837 156 D CB -0.982 39.842 40.800 0.041 0.000 0.948 156 D HN 0.061 nan 8.370 nan 0.000 0.507 157 F N 2.510 122.474 119.950 0.024 0.000 2.502 157 F HA 0.288 4.815 4.527 0.000 0.000 0.371 157 F C -2.016 173.805 175.800 0.036 0.000 1.083 157 F CA -2.172 55.858 58.000 0.050 0.000 1.174 157 F CB 0.452 39.512 39.000 0.101 0.000 1.096 157 F HN -0.213 nan 8.300 nan 0.000 0.545 158 P HA 0.020 nan 4.420 nan 0.000 0.269 158 P C -0.009 177.231 177.300 -0.101 0.000 1.209 158 P CA 0.039 63.017 63.100 -0.204 0.000 0.776 158 P CB 0.723 32.261 31.700 -0.270 0.000 0.876 159 D N 1.493 121.879 120.400 -0.024 0.000 2.144 159 D HA -0.145 4.495 4.640 0.000 0.000 0.199 159 D C 1.390 177.673 176.300 -0.028 0.000 0.984 159 D CA 1.444 55.449 54.000 0.009 0.000 0.834 159 D CB -0.264 40.539 40.800 0.005 0.000 0.955 159 D HN 0.517 nan 8.370 nan 0.000 0.465 160 E N 0.415 120.577 120.200 -0.063 0.000 2.265 160 E HA -0.120 4.230 4.350 0.000 0.000 0.196 160 E C 0.983 177.538 176.600 -0.075 0.000 0.996 160 E CA 0.887 57.249 56.400 -0.064 0.000 0.832 160 E CB 0.017 29.676 29.700 -0.069 0.000 0.756 160 E HN 0.242 nan 8.360 nan 0.000 0.491 161 D N -0.366 119.952 120.400 -0.136 0.000 2.339 161 D HA 0.009 4.649 4.640 0.000 0.000 0.217 161 D C -0.285 176.087 176.300 0.119 0.000 1.050 161 D CA 0.104 54.029 54.000 -0.123 0.000 0.856 161 D CB 0.326 40.816 40.800 -0.517 0.000 0.922 161 D HN -0.041 nan 8.370 nan 0.000 0.518 162 V N 4.440 124.397 119.914 0.072 0.000 2.450 162 V HA 0.084 4.204 4.120 0.000 0.000 0.281 162 V C -1.513 174.475 176.094 -0.177 0.000 1.019 162 V CA -0.758 61.397 62.300 -0.243 0.000 1.062 162 V CB 0.369 31.948 31.823 -0.406 0.000 0.979 162 V HN 0.086 nan 8.190 nan 0.000 0.477 163 P HA 0.432 nan 4.420 nan 0.000 0.278 163 P C -2.858 174.459 177.300 0.028 0.000 1.266 163 P CA -2.144 60.941 63.100 -0.025 0.000 0.807 163 P CB 0.474 32.248 31.700 0.123 0.000 1.094 164 P HA 0.064 nan 4.420 nan 0.000 0.271 164 P C 1.075 178.141 177.300 -0.390 0.000 1.218 164 P CA -0.339 62.588 63.100 -0.289 0.000 0.780 164 P CB 0.259 31.696 31.700 -0.438 0.000 0.901 165 L N 3.915 124.652 121.223 -0.810 0.000 2.051 165 L HA -0.254 4.086 4.340 0.000 0.000 0.214 165 L C 2.084 178.525 176.870 -0.716 0.000 1.076 165 L CA 2.485 56.477 54.840 -1.414 0.000 0.758 165 L CB -1.571 39.463 42.059 -1.709 0.000 0.890 165 L HN 0.446 nan 8.230 nan 0.000 0.433 166 A N -1.426 121.102 122.820 -0.487 0.000 1.986 166 A HA -0.292 4.028 4.320 0.000 0.000 0.220 166 A C 2.139 179.678 177.584 -0.074 0.000 1.171 166 A CA 1.983 53.857 52.037 -0.271 0.000 0.640 166 A CB -1.208 17.692 19.000 -0.166 0.000 0.811 166 A HN 0.786 nan 8.150 nan 0.000 0.451 167 H N -1.448 117.532 119.070 -0.150 0.000 2.518 167 H HA -0.070 4.486 4.556 0.000 0.000 0.289 167 H C 0.302 175.604 175.328 -0.044 0.000 1.051 167 H CA 0.746 56.755 56.048 -0.065 0.000 1.280 167 H CB 0.225 29.996 29.762 0.015 0.000 1.380 167 H HN 0.394 nan 8.280 nan 0.000 0.566 168 D N 0.306 120.750 120.400 0.072 0.000 2.559 168 D HA 0.230 4.870 4.640 0.000 0.000 0.234 168 D C -0.361 175.893 176.300 -0.077 0.000 1.226 168 D CA 0.139 54.182 54.000 0.072 0.000 0.830 168 D CB 0.573 41.528 40.800 0.258 0.000 1.028 168 D HN 0.204 nan 8.370 nan 0.000 0.492 169 L N 0.261 121.370 121.223 -0.191 0.000 2.354 169 L HA 0.475 4.815 4.340 0.000 0.000 0.264 169 L C -2.305 174.364 176.870 -0.334 0.000 1.008 169 L CA -2.272 52.405 54.840 -0.272 0.000 0.819 169 L CB 2.466 44.314 42.059 -0.350 0.000 1.339 169 L HN -0.306 nan 8.230 nan 0.000 0.420 170 P HA -0.033 nan 4.420 nan 0.000 0.269 170 P C -0.784 176.344 177.300 -0.287 0.000 1.211 170 P CA 0.039 62.921 63.100 -0.363 0.000 0.781 170 P CB 0.238 31.875 31.700 -0.104 0.000 0.877 171 F N 0.789 120.696 119.950 -0.072 0.000 2.629 171 F HA 0.014 4.541 4.527 0.000 0.000 0.377 171 F C 1.728 177.431 175.800 -0.161 0.000 1.101 171 F CA 0.392 58.317 58.000 -0.125 0.000 1.301 171 F CB 0.029 38.929 39.000 -0.167 0.000 1.062 171 F HN 0.052 nan 8.300 nan 0.000 0.583 172 R N 2.830 123.307 120.500 -0.038 0.000 2.486 172 R HA 0.612 4.952 4.340 0.000 0.000 0.286 172 R C -1.352 174.794 176.300 -0.256 0.000 0.999 172 R CA -0.734 55.341 56.100 -0.042 0.000 0.993 172 R CB 1.078 31.380 30.300 0.003 0.000 1.084 172 R HN 0.425 nan 8.270 nan 0.000 0.487 173 F N 1.298 121.345 119.950 0.161 0.000 2.577 173 F HA 0.344 4.871 4.527 0.000 0.000 0.318 173 F C -1.186 174.694 175.800 0.134 0.000 1.065 173 F CA -2.173 55.927 58.000 0.166 0.000 0.929 173 F CB 1.616 40.705 39.000 0.148 0.000 1.237 173 F HN 0.415 nan 8.300 nan 0.000 0.468 174 P HA -0.119 nan 4.420 nan 0.000 0.237 174 P C 1.094 178.519 177.300 0.207 0.000 1.178 174 P CA 0.942 64.247 63.100 0.342 0.000 0.766 174 P CB 0.143 31.982 31.700 0.231 0.000 0.876 175 E N 1.586 121.848 120.200 0.104 0.000 2.164 175 E HA -0.222 4.128 4.350 0.000 0.000 0.206 175 E C 1.110 177.696 176.600 -0.022 0.000 1.032 175 E CA 1.285 57.699 56.400 0.023 0.000 0.832 175 E CB -0.053 29.643 29.700 -0.006 0.000 0.742 175 E HN 0.252 nan 8.360 nan 0.000 0.460 176 R N -0.091 120.342 120.500 -0.112 0.000 2.696 176 R HA 0.228 4.568 4.340 0.000 0.000 0.355 176 R C 1.339 177.695 176.300 0.093 0.000 1.138 176 R CA 0.015 56.023 56.100 -0.154 0.000 1.059 176 R CB 0.767 30.906 30.300 -0.267 0.000 1.380 176 R HN 0.021 nan 8.270 nan 0.000 0.578 177 S N 1.423 117.326 115.700 0.337 0.000 2.423 177 S HA -0.151 4.319 4.470 0.000 0.000 0.231 177 S C 2.271 177.000 174.600 0.216 0.000 1.014 177 S CA 1.730 60.254 58.200 0.540 0.000 0.965 177 S CB 0.205 63.666 63.200 0.436 0.000 0.785 177 S HN 0.691 nan 8.310 nan 0.000 0.495 178 E N 1.290 121.532 120.200 0.070 0.000 2.107 178 E HA -0.100 4.250 4.350 0.000 0.000 0.191 178 E C 1.768 178.331 176.600 -0.063 0.000 0.982 178 E CA 1.238 57.630 56.400 -0.013 0.000 0.809 178 E CB -0.823 28.852 29.700 -0.041 0.000 0.756 178 E HN 0.673 nan 8.360 nan 0.000 0.459 179 Q N -1.738 117.948 119.800 -0.190 0.000 2.119 179 Q HA 0.024 4.364 4.340 0.000 0.000 0.201 179 Q C -0.222 175.512 176.000 -0.442 0.000 0.972 179 Q CA 0.950 56.468 55.803 -0.476 0.000 0.847 179 Q CB 0.042 28.244 28.738 -0.894 0.000 0.903 179 Q HN 0.590 nan 8.270 nan 0.000 0.433 180 F N 0.973 121.100 119.950 0.296 0.000 2.550 180 F HA 0.432 4.959 4.527 0.000 0.000 0.348 180 F C -2.271 173.834 175.800 0.509 0.000 1.219 180 F CA -2.628 55.669 58.000 0.495 0.000 1.203 180 F CB 1.255 40.476 39.000 0.369 0.000 1.436 180 F HN -0.068 nan 8.300 nan 0.000 0.541 181 P HA -0.044 nan 4.420 nan 0.000 0.264 181 P C -0.674 176.668 177.300 0.071 0.000 1.183 181 P CA 0.511 63.687 63.100 0.127 0.000 0.763 181 P CB 0.151 31.853 31.700 0.003 0.000 0.807 182 H N 1.782 120.709 119.070 -0.237 0.000 2.514 182 H HA 0.303 4.859 4.556 0.000 0.000 0.226 182 H C -2.284 172.588 175.328 -0.760 0.000 1.421 182 H CA -2.057 53.540 56.048 -0.752 0.000 1.394 182 H CB 0.070 29.231 29.762 -1.001 0.000 1.701 182 H HN 0.206 nan 8.280 nan 0.000 0.515 183 P HA -0.128 nan 4.420 nan 0.000 0.222 183 P C 0.913 177.988 177.300 -0.374 0.000 1.147 183 P CA 0.697 63.557 63.100 -0.399 0.000 0.790 183 P CB 0.663 32.201 31.700 -0.270 0.000 0.780 184 L N -2.070 118.835 121.223 -0.530 0.000 2.591 184 L HA 0.124 4.464 4.340 0.000 0.000 0.228 184 L C 0.452 177.275 176.870 -0.078 0.000 1.133 184 L CA -0.087 54.536 54.840 -0.362 0.000 0.880 184 L CB -0.551 41.234 42.059 -0.456 0.000 1.033 184 L HN 0.123 nan 8.230 nan 0.000 0.450 185 W N -2.138 119.116 121.300 -0.077 0.000 3.419 185 W HA 0.507 5.167 4.660 0.000 0.000 0.298 185 W C -3.113 173.429 176.519 0.039 0.000 1.260 185 W CA -2.147 55.157 57.345 -0.069 0.000 1.199 185 W CB -0.296 29.084 29.460 -0.133 0.000 1.349 185 W HN -0.391 nan 8.180 nan 0.000 0.557 186 P HA 0.138 nan 4.420 nan 0.000 0.272 186 P C -0.024 177.407 177.300 0.218 0.000 1.230 186 P CA 0.092 63.316 63.100 0.206 0.000 0.788 186 P CB 1.069 32.848 31.700 0.132 0.000 0.949 187 S N 0.596 116.424 115.700 0.213 0.000 2.552 187 S HA 0.081 4.551 4.470 0.000 0.000 0.289 187 S C 0.536 175.163 174.600 0.046 0.000 1.304 187 S CA 0.004 58.227 58.200 0.039 0.000 1.063 187 S CB -0.388 62.955 63.200 0.239 0.000 0.848 187 S HN 0.370 nan 8.310 nan 0.000 0.499 188 S N 4.855 120.517 115.700 -0.062 0.000 2.545 188 S HA 0.351 4.821 4.470 0.000 0.000 0.275 188 S C -1.822 172.877 174.600 0.165 0.000 1.299 188 S CA -0.944 57.268 58.200 0.021 0.000 1.048 188 S CB 0.516 63.684 63.200 -0.053 0.000 0.938 188 S HN 0.554 nan 8.310 nan 0.000 0.496 189 P HA 0.270 nan 4.420 nan 0.000 0.278 189 P C -0.645 176.812 177.300 0.262 0.000 1.258 189 P CA -0.499 62.704 63.100 0.172 0.000 0.811 189 P CB 1.063 32.827 31.700 0.107 0.000 1.063 190 S N -0.305 115.520 115.700 0.210 0.000 2.578 190 S HA 0.247 4.717 4.470 0.000 0.000 0.301 190 S C 1.214 175.885 174.600 0.118 0.000 1.091 190 S CA -0.850 57.456 58.200 0.178 0.000 1.032 190 S CB 0.790 64.035 63.200 0.075 0.000 1.064 190 S HN 0.144 nan 8.310 nan 0.000 0.508 191 V N 4.374 124.319 119.914 0.050 0.000 2.867 191 V HA -0.092 4.028 4.120 0.000 0.000 0.260 191 V C 1.809 177.911 176.094 0.013 0.000 1.099 191 V CA 1.554 63.898 62.300 0.072 0.000 1.122 191 V CB -0.825 31.051 31.823 0.088 0.000 0.708 191 V HN 0.751 nan 8.190 nan 0.000 0.490 192 L N -0.995 120.200 121.223 -0.047 0.000 2.446 192 L HA 0.100 4.440 4.340 0.000 0.000 0.219 192 L C 0.570 177.437 176.870 -0.006 0.000 1.116 192 L CA 0.125 54.927 54.840 -0.063 0.000 0.844 192 L CB -0.288 41.696 42.059 -0.125 0.000 0.970 192 L HN 0.300 nan 8.230 nan 0.000 0.457 193 D N 0.822 121.236 120.400 0.025 0.000 2.399 193 D HA 0.039 4.679 4.640 0.000 0.000 0.241 193 D C -0.207 176.115 176.300 0.036 0.000 1.133 193 D CA 0.112 54.134 54.000 0.037 0.000 0.890 193 D CB 0.618 41.453 40.800 0.059 0.000 1.201 193 D HN -0.073 nan 8.370 nan 0.000 0.432 194 D N 0.662 121.080 120.400 0.030 0.000 2.424 194 D HA 0.049 4.689 4.640 0.000 0.000 0.244 194 D C 0.722 177.040 176.300 0.030 0.000 1.134 194 D CA 0.293 54.311 54.000 0.028 0.000 0.881 194 D CB 0.129 40.943 40.800 0.023 0.000 1.191 194 D HN 0.408 nan 8.370 nan 0.000 0.445 195 N N -0.694 118.025 118.700 0.032 0.000 2.863 195 N HA -0.222 4.518 4.740 0.000 0.000 0.245 195 N C -0.479 175.051 175.510 0.034 0.000 1.001 195 N CA 0.495 53.564 53.050 0.032 0.000 0.901 195 N CB -0.600 37.901 38.487 0.023 0.000 1.124 195 N HN 0.493 nan 8.380 nan 0.000 0.582 196 A N 0.725 123.571 122.820 0.043 0.000 2.450 196 A HA 0.505 4.825 4.320 0.000 0.000 0.255 196 A C 0.436 178.060 177.584 0.067 0.000 1.096 196 A CA 0.091 52.159 52.037 0.052 0.000 0.778 196 A CB 0.632 19.678 19.000 0.076 0.000 1.031 196 A HN 0.077 nan 8.150 nan 0.000 0.494 197 V N 3.547 123.508 119.914 0.078 0.000 2.581 197 V HA 0.432 4.552 4.120 0.000 0.000 0.303 197 V C -0.108 176.066 176.094 0.133 0.000 1.041 197 V CA -0.512 61.844 62.300 0.094 0.000 0.907 197 V CB 1.741 33.667 31.823 0.172 0.000 0.994 197 V HN 0.647 nan 8.190 nan 0.000 0.442 198 V N 4.304 124.204 119.914 -0.024 0.000 2.459 198 V HA 0.571 4.691 4.120 0.000 0.000 0.295 198 V C -0.671 175.202 176.094 -0.368 0.000 1.029 198 V CA -0.569 61.731 62.300 0.000 0.000 0.874 198 V CB 1.562 33.477 31.823 0.154 0.000 0.985 198 V HN 0.832 nan 8.190 nan 0.000 0.438 199 H N 2.437 121.426 119.070 -0.136 0.000 2.759 199 H HA 0.813 5.369 4.556 0.000 0.000 0.354 199 H C 0.268 175.327 175.328 -0.448 0.000 1.074 199 H CA 0.327 55.989 56.048 -0.643 0.000 1.226 199 H CB 2.153 31.064 29.762 -1.418 0.000 1.648 199 H HN 0.967 nan 8.280 nan 0.000 0.529 200 G N 1.434 110.087 108.800 -0.245 0.000 2.367 200 G HA2 0.377 4.337 3.960 0.000 0.000 0.272 200 G HA3 0.377 4.337 3.960 0.000 0.000 0.272 200 G C -1.415 173.535 174.900 0.083 0.000 1.271 200 G CA -0.236 44.919 45.100 0.092 0.000 0.893 200 G HN 0.602 nan 8.290 nan 0.000 0.485 201 M N -1.124 118.619 119.600 0.239 0.000 2.833 201 M HA 0.726 5.206 4.480 0.000 0.000 0.270 201 M C -1.361 174.910 176.300 -0.050 0.000 1.209 201 M CA -1.045 54.362 55.300 0.178 0.000 0.826 201 M CB 2.134 34.732 32.600 -0.004 0.000 1.657 201 M HN 1.221 nan 8.290 nan 0.000 0.492 202 H N -0.937 117.916 119.070 -0.361 0.000 2.851 202 H HA 0.936 5.492 4.556 0.000 0.000 0.372 202 H C -1.678 173.373 175.328 -0.462 0.000 1.158 202 H CA -0.872 54.703 56.048 -0.788 0.000 1.159 202 H CB 1.539 30.090 29.762 -2.017 0.000 1.757 202 H HN 0.917 nan 8.280 nan 0.000 0.546 203 R N 0.424 120.770 120.500 -0.257 0.000 2.739 203 R HA 0.568 4.908 4.340 0.000 0.000 0.271 203 R C -1.350 174.830 176.300 -0.200 0.000 1.010 203 R CA -1.120 54.878 56.100 -0.169 0.000 0.897 203 R CB 0.847 31.105 30.300 -0.069 0.000 1.236 203 R HN 0.573 nan 8.270 nan 0.000 0.466 204 T N 0.974 115.371 114.554 -0.261 0.000 2.814 204 T HA 0.401 4.751 4.350 0.000 0.000 0.297 204 T C 0.309 174.512 174.700 -0.828 0.000 0.956 204 T CA 0.054 61.859 62.100 -0.492 0.000 1.123 204 T CB 0.986 69.588 68.868 -0.442 0.000 0.902 204 T HN 0.663 nan 8.240 nan 0.000 0.528 205 G N 1.891 110.097 108.800 -0.990 0.000 2.356 205 G HA2 0.593 4.553 3.960 0.000 0.000 0.322 205 G HA3 0.593 4.553 3.960 0.000 0.000 0.322 205 G C -0.876 173.403 174.900 -1.035 0.000 1.125 205 G CA -0.751 43.726 45.100 -1.038 0.000 0.885 205 G HN 0.625 nan 8.290 nan 0.000 0.467 206 F N 1.661 121.526 119.950 -0.140 0.000 2.350 206 F HA 0.647 5.175 4.527 0.000 0.000 0.365 206 F C 0.918 176.741 175.800 0.037 0.000 1.122 206 F CA 0.145 58.113 58.000 -0.055 0.000 1.139 206 F CB 1.550 40.522 39.000 -0.045 0.000 1.220 206 F HN 0.879 nan 8.300 nan 0.000 0.499 207 G N 2.365 111.266 108.800 0.170 0.000 2.339 207 G HA2 -0.009 3.951 3.960 0.000 0.000 0.381 207 G HA3 -0.009 3.951 3.960 0.000 0.000 0.381 207 G C -1.723 173.308 174.900 0.218 0.000 1.400 207 G CA -1.459 43.739 45.100 0.163 0.000 1.002 207 G HN 0.634 nan 8.290 nan 0.000 0.633 208 N N 0.595 119.371 118.700 0.127 0.000 2.454 208 N HA 0.168 4.908 4.740 0.000 0.000 0.254 208 N C 1.800 177.280 175.510 -0.051 0.000 1.228 208 N CA 0.484 53.582 53.050 0.080 0.000 0.900 208 N CB 0.305 38.825 38.487 0.055 0.000 1.089 208 N HN 0.742 nan 8.380 nan 0.000 0.449 209 W N 4.100 125.328 121.300 -0.120 0.000 2.374 209 W HA -0.146 4.514 4.660 0.000 0.000 0.288 209 W C 0.998 177.402 176.519 -0.192 0.000 1.218 209 W CA 0.463 57.663 57.345 -0.241 0.000 1.245 209 W CB -0.551 28.878 29.460 -0.052 0.000 1.126 209 W HN 0.551 nan 8.180 nan 0.000 0.545 210 R N 0.345 120.092 120.500 -1.256 0.000 2.073 210 R HA -0.152 4.188 4.340 0.000 0.000 0.234 210 R C 2.378 178.411 176.300 -0.444 0.000 1.134 210 R CA 2.131 57.570 56.100 -1.102 0.000 0.952 210 R CB -0.461 29.200 30.300 -1.064 0.000 0.850 210 R HN 0.089 nan 8.270 nan 0.000 0.433 211 I N 0.348 120.687 120.570 -0.386 0.000 2.394 211 I HA -0.132 4.038 4.170 0.000 0.000 0.251 211 I C 2.278 178.157 176.117 -0.397 0.000 1.136 211 I CA 1.130 62.193 61.300 -0.395 0.000 1.425 211 I CB -1.272 36.503 38.000 -0.375 0.000 1.079 211 I HN 0.167 nan 8.210 nan 0.000 0.425 212 A N -0.175 122.391 122.820 -0.423 0.000 1.897 212 A HA -0.234 4.086 4.320 0.000 0.000 0.215 212 A C 2.630 179.767 177.584 -0.746 0.000 1.181 212 A CA 1.536 53.302 52.037 -0.450 0.000 0.620 212 A CB -1.256 17.448 19.000 -0.493 0.000 0.821 212 A HN 0.518 nan 8.150 nan 0.000 0.443 213 C N 0.303 119.060 119.300 -0.904 0.000 2.429 213 C HA -0.109 4.351 4.460 0.000 0.000 0.277 213 C C 2.482 177.008 174.990 -0.774 0.000 1.262 213 C CA 1.537 59.812 59.018 -1.238 0.000 1.733 213 C CB -1.359 26.111 27.740 -0.450 0.000 2.010 213 C HN 0.685 nan 8.230 nan 0.000 0.483 214 E N 0.336 120.186 120.200 -0.583 0.000 2.338 214 E HA -0.184 4.166 4.350 0.000 0.000 0.197 214 E C 1.992 177.979 176.600 -1.021 0.000 1.007 214 E CA 0.865 56.800 56.400 -0.774 0.000 0.849 214 E CB -0.439 29.024 29.700 -0.394 0.000 0.774 214 E HN 0.742 nan 8.360 nan 0.000 0.506 215 N N 1.304 119.550 118.700 -0.757 0.000 2.106 215 N HA -0.134 4.607 4.740 0.000 0.000 0.188 215 N C 2.080 177.106 175.510 -0.807 0.000 1.029 215 N CA 1.452 54.058 53.050 -0.739 0.000 0.848 215 N CB -0.224 37.917 38.487 -0.576 0.000 1.007 215 N HN 0.147 nan 8.380 nan 0.000 0.423 216 G N 0.661 109.133 108.800 -0.546 0.000 2.503 216 G HA2 -0.256 3.704 3.960 0.000 0.000 0.221 216 G HA3 -0.256 3.704 3.960 0.000 0.000 0.221 216 G C 1.047 175.864 174.900 -0.139 0.000 1.131 216 G CA 1.160 46.123 45.100 -0.228 0.000 0.756 216 G HN 0.563 nan 8.290 nan 0.000 0.572 217 F N -0.329 119.504 119.950 -0.195 0.000 2.684 217 F HA 0.466 4.993 4.527 0.000 0.000 0.298 217 F C -0.127 175.603 175.800 -0.115 0.000 1.120 217 F CA -1.661 56.247 58.000 -0.153 0.000 1.332 217 F CB 0.010 38.895 39.000 -0.192 0.000 0.986 217 F HN -0.117 nan 8.300 nan 0.000 0.524 218 D N 1.785 122.013 120.400 -0.286 0.000 2.280 218 D HA 0.074 4.714 4.640 0.000 0.000 0.243 218 D C 0.183 176.545 176.300 0.103 0.000 1.129 218 D CA -0.095 53.832 54.000 -0.123 0.000 0.848 218 D CB 0.762 41.438 40.800 -0.208 0.000 1.107 218 D HN 0.210 nan 8.370 nan 0.000 0.471 219 N N 2.436 121.137 118.700 0.001 0.000 2.383 219 N HA 0.004 4.744 4.740 0.000 0.000 0.192 219 N C 0.675 176.206 175.510 0.035 0.000 1.141 219 N CA 0.052 53.080 53.050 -0.038 0.000 0.851 219 N CB 0.842 39.182 38.487 -0.245 0.000 0.976 219 N HN 0.425 nan 8.380 nan 0.000 0.465 220 A N 0.150 123.013 122.820 0.071 0.000 2.324 220 A HA -0.013 4.307 4.320 0.000 0.000 0.220 220 A C 1.455 179.057 177.584 0.029 0.000 1.209 220 A CA -0.124 51.947 52.037 0.057 0.000 0.918 220 A CB -0.426 18.619 19.000 0.075 0.000 0.959 220 A HN 0.393 nan 8.150 nan 0.000 0.507 221 H N 0.089 119.128 119.070 -0.052 0.000 2.547 221 H HA 0.192 4.748 4.556 0.000 0.000 0.266 221 H C 1.295 176.579 175.328 -0.072 0.000 0.988 221 H CA 0.373 56.370 56.048 -0.086 0.000 1.147 221 H CB -0.421 29.260 29.762 -0.135 0.000 1.365 221 H HN 0.458 nan 8.280 nan 0.000 0.589 222 I N 0.774 121.080 120.570 -0.441 0.000 2.399 222 I HA -0.288 3.882 4.170 0.000 0.000 0.254 222 I C 2.501 178.535 176.117 -0.138 0.000 1.146 222 I CA 0.810 61.935 61.300 -0.292 0.000 1.412 222 I CB -0.328 37.606 38.000 -0.109 0.000 1.076 222 I HN 0.227 nan 8.210 nan 0.000 0.432 223 L N 0.257 121.415 121.223 -0.107 0.000 2.189 223 L HA -0.220 4.120 4.340 0.000 0.000 0.214 223 L C 2.446 179.256 176.870 -0.099 0.000 1.097 223 L CA 0.996 55.801 54.840 -0.058 0.000 0.764 223 L CB -0.184 41.852 42.059 -0.038 0.000 0.900 223 L HN 0.064 nan 8.230 nan 0.000 0.436 224 V N -1.007 118.780 119.914 -0.211 0.000 2.720 224 V HA -0.282 3.838 4.120 0.000 0.000 0.256 224 V C 1.850 177.691 176.094 -0.423 0.000 1.082 224 V CA 1.446 63.553 62.300 -0.322 0.000 1.101 224 V CB -0.814 30.766 31.823 -0.406 0.000 0.693 224 V HN 0.529 nan 8.190 nan 0.000 0.479 225 H N -0.018 118.969 119.070 -0.138 0.000 2.586 225 H HA 0.097 4.653 4.556 0.000 0.000 0.273 225 H C 2.076 177.430 175.328 0.044 0.000 0.997 225 H CA 0.505 56.476 56.048 -0.127 0.000 1.177 225 H CB 0.134 29.735 29.762 -0.268 0.000 1.471 225 H HN 0.605 nan 8.280 nan 0.000 0.538 226 K N 0.851 121.328 120.400 0.129 0.000 2.127 226 K HA -0.181 4.139 4.320 0.000 0.000 0.208 226 K C 0.346 177.112 176.600 0.277 0.000 1.047 226 K CA 2.128 58.514 56.287 0.165 0.000 0.927 226 K CB 0.039 32.605 32.500 0.110 0.000 0.716 226 K HN 0.002 nan 8.250 nan 0.000 0.450 227 D N 0.302 120.845 120.400 0.238 0.000 2.349 227 D HA 0.066 4.706 4.640 0.000 0.000 0.214 227 D C -0.352 176.129 176.300 0.302 0.000 1.063 227 D CA -0.102 54.068 54.000 0.282 0.000 0.847 227 D CB -0.101 40.767 40.800 0.113 0.000 0.933 227 D HN 0.172 nan 8.370 nan 0.000 0.513 228 N N 0.690 119.568 118.700 0.295 0.000 2.407 228 N HA -0.035 4.705 4.740 0.000 0.000 0.250 228 N C 1.327 177.024 175.510 0.312 0.000 1.236 228 N CA 0.413 53.637 53.050 0.290 0.000 0.879 228 N CB 0.831 39.543 38.487 0.374 0.000 1.088 228 N HN -0.049 nan 8.380 nan 0.000 0.450 229 T N 1.483 116.171 114.554 0.224 0.000 2.746 229 T HA -0.139 4.211 4.350 0.000 0.000 0.267 229 T C 1.866 176.622 174.700 0.094 0.000 1.039 229 T CA 0.623 62.823 62.100 0.165 0.000 1.142 229 T CB -0.114 68.809 68.868 0.093 0.000 0.866 229 T HN 0.572 nan 8.240 nan 0.000 0.444 230 I N 1.180 121.790 120.570 0.067 0.000 2.361 230 I HA -0.166 4.004 4.170 0.000 0.000 0.251 230 I C 2.151 178.068 176.117 -0.333 0.000 1.133 230 I CA 0.980 62.211 61.300 -0.116 0.000 1.413 230 I CB -0.084 37.874 38.000 -0.070 0.000 1.073 230 I HN 0.055 nan 8.210 nan 0.000 0.424 231 V N 0.878 120.736 119.914 -0.094 0.000 2.295 231 V HA -0.321 3.799 4.120 0.000 0.000 0.246 231 V C 2.110 177.964 176.094 -0.399 0.000 1.049 231 V CA 2.396 64.609 62.300 -0.146 0.000 1.024 231 V CB -1.059 30.767 31.823 0.005 0.000 0.648 231 V HN 0.542 nan 8.190 nan 0.000 0.447 232 H N -0.394 118.640 119.070 -0.060 0.000 2.544 232 H HA 0.303 4.859 4.556 0.000 0.000 0.269 232 H C 2.068 177.314 175.328 -0.137 0.000 0.970 232 H CA 0.885 56.895 56.048 -0.063 0.000 1.219 232 H CB -0.174 29.584 29.762 -0.007 0.000 1.421 232 H HN 0.425 nan 8.280 nan 0.000 0.555 233 A N 0.696 123.450 122.820 -0.110 0.000 2.016 233 A HA -0.026 4.294 4.320 0.000 0.000 0.217 233 A C 1.621 179.039 177.584 -0.276 0.000 1.162 233 A CA 0.903 52.851 52.037 -0.149 0.000 0.662 233 A CB 0.004 18.919 19.000 -0.142 0.000 0.812 233 A HN 0.199 nan 8.150 nan 0.000 0.450 234 M N -0.821 118.456 119.600 -0.538 0.000 2.453 234 M HA 0.121 4.602 4.480 0.000 0.000 0.239 234 M C -0.005 175.946 176.300 -0.583 0.000 1.151 234 M CA 0.229 55.067 55.300 -0.771 0.000 0.989 234 M CB -1.050 30.517 32.600 -1.721 0.000 1.548 234 M HN 0.421 nan 8.290 nan 0.000 0.479 235 D N 0.322 120.547 120.400 -0.291 0.000 2.811 235 D HA -0.181 4.460 4.640 0.000 0.000 0.231 235 D C -1.012 175.334 176.300 0.077 0.000 1.157 235 D CA 0.805 54.765 54.000 -0.067 0.000 0.716 235 D CB -0.276 40.519 40.800 -0.009 0.000 1.077 235 D HN 0.320 nan 8.370 nan 0.000 0.428 236 W N -0.333 120.941 121.300 -0.042 0.000 2.272 236 W HA 0.490 5.150 4.660 0.000 0.000 0.318 236 W C 0.364 176.857 176.519 -0.043 0.000 1.255 236 W CA -0.760 56.562 57.345 -0.037 0.000 1.200 236 W CB 0.590 30.027 29.460 -0.038 0.000 1.170 236 W HN -0.264 nan 8.180 nan 0.000 0.549 237 V N 6.168 126.217 119.914 0.226 0.000 2.225 237 V HA 0.135 4.255 4.120 0.000 0.000 0.264 237 V C 0.588 176.754 176.094 0.120 0.000 1.067 237 V CA -0.791 61.594 62.300 0.141 0.000 0.903 237 V CB -0.559 31.333 31.823 0.116 0.000 1.136 237 V HN 0.327 nan 8.190 nan 0.000 0.456 238 L N 5.396 126.695 121.223 0.127 0.000 2.503 238 L HA 0.154 4.494 4.340 0.000 0.000 0.287 238 L C -1.552 175.363 176.870 0.076 0.000 1.252 238 L CA -0.700 54.201 54.840 0.101 0.000 0.835 238 L CB 0.273 42.406 42.059 0.123 0.000 1.099 238 L HN 0.354 nan 8.230 nan 0.000 0.516 239 P HA 0.196 nan 4.420 nan 0.000 0.286 239 P C 0.646 177.971 177.300 0.042 0.000 1.261 239 P CA -0.664 62.461 63.100 0.043 0.000 0.821 239 P CB 1.311 33.026 31.700 0.025 0.000 1.013 240 L N 0.621 121.867 121.223 0.038 0.000 2.043 240 L HA -0.029 4.311 4.340 0.000 0.000 0.212 240 L C 1.521 178.407 176.870 0.026 0.000 1.075 240 L CA 2.209 57.069 54.840 0.033 0.000 0.752 240 L CB -0.942 41.136 42.059 0.032 0.000 0.891 240 L HN 0.673 nan 8.230 nan 0.000 0.432 241 G N -1.582 107.237 108.800 0.032 0.000 2.427 241 G HA2 0.494 4.454 3.960 0.000 0.000 0.306 241 G HA3 0.494 4.454 3.960 0.000 0.000 0.306 241 G C -1.922 173.013 174.900 0.057 0.000 1.280 241 G CA -0.808 44.314 45.100 0.035 0.000 0.837 241 G HN -0.079 nan 8.290 nan 0.000 0.482 242 L N 0.187 121.470 121.223 0.101 0.000 2.385 242 L HA 0.662 5.002 4.340 0.000 0.000 0.273 242 L C -0.825 176.260 176.870 0.358 0.000 0.990 242 L CA -0.705 54.250 54.840 0.192 0.000 0.821 242 L CB 1.983 44.138 42.059 0.160 0.000 1.279 242 L HN 0.318 nan 8.230 nan 0.000 0.412 243 L N 4.347 125.742 121.223 0.286 0.000 2.334 243 L HA 0.617 4.957 4.340 0.000 0.000 0.276 243 L C -2.266 174.556 176.870 -0.080 0.000 1.014 243 L CA -1.735 53.202 54.840 0.162 0.000 0.815 243 L CB 1.934 44.025 42.059 0.054 0.000 1.268 243 L HN 0.342 nan 8.230 nan 0.000 0.428 244 P HA 0.119 nan 4.420 nan 0.000 0.279 244 P C -0.027 177.025 177.300 -0.414 0.000 1.239 244 P CA -0.329 62.225 63.100 -0.909 0.000 0.789 244 P CB 1.470 32.626 31.700 -0.906 0.000 0.933 245 T N -1.679 112.655 114.554 -0.368 0.000 2.971 245 T HA 0.155 4.505 4.350 0.000 0.000 0.252 245 T C 0.789 175.398 174.700 -0.152 0.000 1.022 245 T CA 0.128 62.114 62.100 -0.190 0.000 0.980 245 T CB -0.210 68.581 68.868 -0.128 0.000 1.044 245 T HN 0.547 nan 8.240 nan 0.000 0.501 246 S N -0.230 115.360 115.700 -0.183 0.000 2.667 246 S HA 0.550 5.020 4.470 0.000 0.000 0.292 246 S C -0.104 174.440 174.600 -0.094 0.000 1.126 246 S CA -0.615 57.520 58.200 -0.109 0.000 0.881 246 S CB 1.882 65.035 63.200 -0.079 0.000 1.132 246 S HN -0.116 nan 8.310 nan 0.000 0.492 247 D N 0.748 121.125 120.400 -0.039 0.000 2.224 247 D HA -0.006 4.634 4.640 0.000 0.000 0.205 247 D C 0.489 176.813 176.300 0.039 0.000 0.965 247 D CA 1.287 55.285 54.000 -0.003 0.000 0.852 247 D CB -0.120 40.687 40.800 0.012 0.000 0.947 247 D HN 0.756 nan 8.370 nan 0.000 0.494 248 D N -0.301 120.132 120.400 0.054 0.000 2.587 248 D HA -0.032 4.608 4.640 0.000 0.000 0.233 248 D C 1.551 178.001 176.300 0.250 0.000 1.213 248 D CA -0.214 53.870 54.000 0.141 0.000 0.827 248 D CB -1.330 39.539 40.800 0.117 0.000 1.006 248 D HN 0.229 nan 8.370 nan 0.000 0.490 249 C N -0.844 118.552 119.300 0.160 0.000 2.466 249 C HA 0.319 4.779 4.460 0.000 0.000 0.283 249 C C 0.760 176.096 174.990 0.577 0.000 1.472 249 C CA -0.619 58.531 59.018 0.220 0.000 1.765 249 C CB -1.488 26.020 27.740 -0.388 0.000 1.724 249 C HN 0.348 nan 8.230 nan 0.000 0.560 250 I N 0.871 121.692 120.570 0.419 0.000 2.569 250 I HA 0.551 4.721 4.170 0.000 0.000 0.290 250 I C -0.144 176.105 176.117 0.221 0.000 1.088 250 I CA -0.472 60.990 61.300 0.270 0.000 1.047 250 I CB 1.797 39.950 38.000 0.256 0.000 1.237 250 I HN 0.116 nan 8.210 nan 0.000 0.421 251 A N 6.403 129.262 122.820 0.065 0.000 2.260 251 A HA 0.723 5.043 4.320 0.000 0.000 0.314 251 A C -0.570 177.068 177.584 0.090 0.000 1.257 251 A CA -0.464 51.679 52.037 0.177 0.000 0.871 251 A CB 0.876 20.053 19.000 0.296 0.000 1.166 251 A HN 0.435 nan 8.150 nan 0.000 0.522 252 V N 3.573 123.565 119.914 0.130 0.000 2.407 252 V HA 0.391 4.511 4.120 0.000 0.000 0.278 252 V C -0.132 176.022 176.094 0.099 0.000 1.037 252 V CA -0.326 62.043 62.300 0.115 0.000 0.900 252 V CB 1.305 33.206 31.823 0.130 0.000 0.983 252 V HN 0.607 nan 8.190 nan 0.000 0.459 253 V N 5.082 125.055 119.914 0.098 0.000 2.448 253 V HA 0.516 4.636 4.120 0.000 0.000 0.295 253 V C 0.273 176.326 176.094 -0.069 0.000 1.025 253 V CA -0.460 61.877 62.300 0.062 0.000 0.859 253 V CB 1.466 33.375 31.823 0.143 0.000 0.988 253 V HN 1.057 nan 8.190 nan 0.000 0.431 254 E N 0.951 121.027 120.200 -0.207 0.000 3.254 254 E HA 0.238 4.588 4.350 0.000 0.000 0.184 254 E C -0.934 175.328 176.600 -0.563 0.000 0.967 254 E CA -0.650 55.385 56.400 -0.608 0.000 1.311 254 E CB 0.353 29.614 29.700 -0.731 0.000 1.071 254 E HN 0.705 nan 8.360 nan 0.000 0.456 255 D N 2.438 122.664 120.400 -0.291 0.000 2.368 255 D HA -0.059 4.581 4.640 0.000 0.000 0.240 255 D C 1.158 177.303 176.300 -0.258 0.000 1.169 255 D CA 0.097 53.977 54.000 -0.201 0.000 0.906 255 D CB 0.867 41.599 40.800 -0.115 0.000 1.187 255 D HN 0.128 nan 8.370 nan 0.000 0.435 256 D N 0.343 120.654 120.400 -0.149 0.000 2.077 256 D HA -0.234 4.406 4.640 0.000 0.000 0.193 256 D C 0.453 176.638 176.300 -0.192 0.000 0.989 256 D CA 0.918 54.850 54.000 -0.113 0.000 0.831 256 D CB -0.417 40.378 40.800 -0.009 0.000 0.979 256 D HN 0.391 nan 8.370 nan 0.000 0.449 257 D N 0.920 121.239 120.400 -0.135 0.000 2.402 257 D HA 0.395 5.035 4.640 0.000 0.000 0.235 257 D C 0.321 176.479 176.300 -0.237 0.000 1.226 257 D CA 0.448 54.365 54.000 -0.138 0.000 0.918 257 D CB 0.292 41.104 40.800 0.019 0.000 1.043 257 D HN 0.448 nan 8.370 nan 0.000 0.506 258 G N 3.558 111.984 108.800 -0.624 0.000 2.361 258 G HA2 -0.010 3.950 3.960 0.000 0.000 0.331 258 G HA3 -0.010 3.950 3.960 0.000 0.000 0.331 258 G C -3.153 171.535 174.900 -0.353 0.000 1.324 258 G CA -1.091 43.820 45.100 -0.314 0.000 0.984 258 G HN 0.278 nan 8.290 nan 0.000 0.586 259 P HA 0.331 nan 4.420 nan 0.000 0.272 259 P C -0.756 176.446 177.300 -0.163 0.000 1.223 259 P CA -0.083 62.891 63.100 -0.210 0.000 0.784 259 P CB 0.520 31.952 31.700 -0.447 0.000 0.923 260 K N 2.120 122.419 120.400 -0.169 0.000 2.367 260 K HA 0.710 5.030 4.320 0.000 0.000 0.263 260 K C 0.330 176.906 176.600 -0.039 0.000 1.000 260 K CA -0.287 55.896 56.287 -0.174 0.000 0.891 260 K CB 1.509 33.879 32.500 -0.217 0.000 1.117 260 K HN 0.784 nan 8.250 nan 0.000 0.443 261 G N 1.575 110.421 108.800 0.077 0.000 2.510 261 G HA2 0.492 4.452 3.960 0.000 0.000 0.277 261 G HA3 0.492 4.452 3.960 0.000 0.000 0.277 261 G C -1.420 173.623 174.900 0.237 0.000 1.223 261 G CA -0.745 44.446 45.100 0.152 0.000 0.887 261 G HN 0.447 nan 8.290 nan 0.000 0.485 262 M N -1.616 118.092 119.600 0.181 0.000 2.531 262 M HA 0.900 5.380 4.480 0.000 0.000 0.286 262 M C -1.389 174.879 176.300 -0.053 0.000 1.232 262 M CA -1.079 54.263 55.300 0.070 0.000 0.877 262 M CB 2.552 35.172 32.600 0.033 0.000 1.726 262 M HN 0.615 nan 8.290 nan 0.000 0.463 263 M N 2.538 121.968 119.600 -0.282 0.000 2.253 263 M HA 0.437 4.917 4.480 0.000 0.000 0.314 263 M C -1.620 174.351 176.300 -0.548 0.000 1.019 263 M CA -0.021 54.943 55.300 -0.560 0.000 0.932 263 M CB 2.274 34.157 32.600 -1.196 0.000 1.606 263 M HN 0.757 nan 8.290 nan 0.000 0.430 264 Q N 3.868 123.447 119.800 -0.368 0.000 2.274 264 Q HA 0.222 4.562 4.340 0.000 0.000 0.256 264 Q C -1.089 174.822 176.000 -0.147 0.000 0.927 264 Q CA 0.012 55.702 55.803 -0.189 0.000 0.939 264 Q CB 0.884 29.503 28.738 -0.198 0.000 1.201 264 Q HN 0.820 nan 8.270 nan 0.000 0.426 265 W N 4.140 125.640 121.300 0.334 0.000 1.303 265 W HA 0.169 4.829 4.660 0.000 0.000 0.478 265 W C -0.174 176.572 176.519 0.378 0.000 0.604 265 W CA -0.498 57.051 57.345 0.341 0.000 2.319 265 W CB -0.181 29.475 29.460 0.327 0.000 1.443 265 W HN 0.348 nan 8.180 nan 0.000 0.249 266 L N 1.378 122.801 121.223 0.333 0.000 2.467 266 L HA 0.102 4.442 4.340 0.000 0.000 0.270 266 L C 0.590 177.742 176.870 0.470 0.000 1.205 266 L CA -0.490 54.466 54.840 0.195 0.000 0.828 266 L CB -0.057 42.008 42.059 0.012 0.000 1.101 266 L HN 0.241 nan 8.230 nan 0.000 0.479 267 F N -0.173 119.882 119.950 0.175 0.000 3.040 267 F HA -0.234 4.293 4.527 0.000 0.000 0.298 267 F C 0.542 176.450 175.800 0.180 0.000 0.948 267 F CA 0.938 59.052 58.000 0.189 0.000 1.022 267 F CB -2.001 37.155 39.000 0.261 0.000 1.023 267 F HN 0.770 nan 8.300 nan 0.000 0.742 268 T N -5.822 108.885 114.554 0.255 0.000 2.731 268 T HA 0.455 4.805 4.350 0.000 0.000 0.300 268 T C 0.490 175.267 174.700 0.129 0.000 1.283 268 T CA -0.222 61.986 62.100 0.179 0.000 1.005 268 T CB 1.617 70.602 68.868 0.195 0.000 1.420 268 T HN -0.184 nan 8.240 nan 0.000 0.503 269 D N 0.228 120.664 120.400 0.061 0.000 2.133 269 D HA -0.052 4.588 4.640 0.000 0.000 0.195 269 D C 1.815 178.123 176.300 0.013 0.000 0.997 269 D CA 1.429 55.442 54.000 0.022 0.000 0.840 269 D CB -0.041 40.748 40.800 -0.018 0.000 0.947 269 D HN 0.578 nan 8.370 nan 0.000 0.452 270 K N -1.193 119.224 120.400 0.029 0.000 2.281 270 K HA -0.106 4.214 4.320 0.000 0.000 0.203 270 K C -0.199 176.242 176.600 -0.265 0.000 1.046 270 K CA 0.596 56.840 56.287 -0.071 0.000 0.938 270 K CB 0.044 32.571 32.500 0.045 0.000 0.737 270 K HN 0.279 nan 8.250 nan 0.000 0.458 271 W N 0.480 121.808 121.300 0.047 0.000 2.543 271 W HA 0.407 5.067 4.660 0.000 0.000 0.318 271 W C -1.032 175.454 176.519 -0.054 0.000 1.002 271 W CA -0.756 56.592 57.345 0.005 0.000 1.302 271 W CB 1.326 30.786 29.460 -0.001 0.000 1.299 271 W HN -0.150 nan 8.180 nan 0.000 0.424 272 A N 5.882 128.778 122.820 0.127 0.000 2.292 272 A HA 0.760 5.080 4.320 0.000 0.000 0.319 272 A C -2.317 175.301 177.584 0.057 0.000 1.206 272 A CA -1.646 50.425 52.037 0.057 0.000 0.835 272 A CB 0.487 19.500 19.000 0.022 0.000 1.164 272 A HN 0.303 nan 8.150 nan 0.000 0.505 273 P HA 0.248 nan 4.420 nan 0.000 0.275 273 P C -0.551 176.762 177.300 0.022 0.000 1.227 273 P CA -0.011 63.088 63.100 -0.000 0.000 0.781 273 P CB 1.115 32.791 31.700 -0.041 0.000 0.906 274 V N 4.439 124.372 119.914 0.032 0.000 2.439 274 V HA 0.084 4.204 4.120 0.000 0.000 0.282 274 V C 1.363 177.475 176.094 0.030 0.000 1.039 274 V CA -0.049 62.270 62.300 0.032 0.000 0.913 274 V CB 1.031 32.877 31.823 0.038 0.000 0.983 274 V HN 0.423 nan 8.190 nan 0.000 0.460 275 L N 3.328 124.568 121.223 0.028 0.000 2.609 275 L HA 0.344 4.684 4.340 0.000 0.000 0.230 275 L C 0.863 177.751 176.870 0.030 0.000 1.064 275 L CA 0.697 55.556 54.840 0.030 0.000 0.873 275 L CB -0.011 42.066 42.059 0.029 0.000 1.139 275 L HN 0.864 nan 8.230 nan 0.000 0.490 276 E N -1.254 118.962 120.200 0.026 0.000 2.429 276 E HA 0.509 4.859 4.350 0.000 0.000 0.276 276 E C -1.173 175.440 176.600 0.021 0.000 0.953 276 E CA -0.898 55.516 56.400 0.024 0.000 0.787 276 E CB 1.874 31.587 29.700 0.022 0.000 1.307 276 E HN -0.060 nan 8.360 nan 0.000 0.458 277 N N 0.154 118.866 118.700 0.019 0.000 2.571 277 N HA 0.075 4.815 4.740 0.000 0.000 0.286 277 N C -0.039 175.479 175.510 0.014 0.000 1.138 277 N CA -0.104 52.956 53.050 0.017 0.000 0.859 277 N CB 1.531 40.028 38.487 0.016 0.000 1.414 277 N HN 0.508 nan 8.380 nan 0.000 0.529 278 Q N 0.726 120.534 119.800 0.013 0.000 2.119 278 Q HA -0.171 4.169 4.340 0.000 0.000 0.201 278 Q C 0.849 176.854 176.000 0.010 0.000 0.972 278 Q CA 1.129 56.939 55.803 0.011 0.000 0.847 278 Q CB 0.108 28.852 28.738 0.010 0.000 0.903 278 Q HN 0.648 nan 8.270 nan 0.000 0.433 279 E N 1.129 121.335 120.200 0.009 0.000 2.049 279 E HA -0.190 4.160 4.350 0.000 0.000 0.198 279 E C 1.594 178.198 176.600 0.007 0.000 1.007 279 E CA 1.245 57.649 56.400 0.007 0.000 0.809 279 E CB -0.095 29.609 29.700 0.006 0.000 0.749 279 E HN 0.162 nan 8.360 nan 0.000 0.450 280 L N -0.940 120.288 121.223 0.008 0.000 2.341 280 L HA 0.252 4.592 4.340 0.000 0.000 0.214 280 L C 1.704 178.580 176.870 0.010 0.000 1.115 280 L CA 1.242 56.086 54.840 0.008 0.000 0.820 280 L CB -0.291 41.773 42.059 0.008 0.000 0.944 280 L HN 0.432 nan 8.230 nan 0.000 0.452 281 G N -0.624 108.183 108.800 0.011 0.000 2.132 281 G HA2 -0.245 3.715 3.960 0.000 0.000 0.228 281 G HA3 -0.245 3.715 3.960 0.000 0.000 0.228 281 G C 0.245 175.154 174.900 0.016 0.000 1.000 281 G CA 0.019 45.126 45.100 0.012 0.000 0.693 281 G HN 0.225 nan 8.290 nan 0.000 0.515 282 L N 0.337 121.570 121.223 0.017 0.000 2.399 282 L HA 0.753 5.093 4.340 0.000 0.000 0.266 282 L C 0.485 177.369 176.870 0.024 0.000 1.114 282 L CA -0.487 54.366 54.840 0.022 0.000 0.804 282 L CB 1.388 43.460 42.059 0.023 0.000 1.146 282 L HN 0.334 nan 8.230 nan 0.000 0.451 283 K N 1.929 122.346 120.400 0.028 0.000 2.584 283 K HA 0.292 4.612 4.320 0.000 0.000 0.260 283 K C -2.135 174.486 176.600 0.035 0.000 0.949 283 K CA -0.527 55.778 56.287 0.029 0.000 0.888 283 K CB 0.806 33.321 32.500 0.026 0.000 1.330 283 K HN 0.290 nan 8.250 nan 0.000 0.432 284 V N 3.321 123.258 119.914 0.038 0.000 2.539 284 V HA 0.354 4.474 4.120 0.000 0.000 0.292 284 V C 0.977 177.097 176.094 0.043 0.000 1.045 284 V CA -0.005 62.322 62.300 0.045 0.000 0.945 284 V CB 1.348 33.200 31.823 0.050 0.000 0.993 284 V HN 0.943 nan 8.190 nan 0.000 0.464 285 E N 2.510 122.738 120.200 0.047 0.000 2.759 285 E HA 0.322 4.672 4.350 0.000 0.000 0.220 285 E C 0.387 177.017 176.600 0.049 0.000 0.974 285 E CA -0.145 56.281 56.400 0.044 0.000 1.148 285 E CB 0.965 30.689 29.700 0.039 0.000 1.059 285 E HN 0.677 nan 8.360 nan 0.000 0.493 286 G N 2.126 110.961 108.800 0.058 0.000 2.814 286 G HA2 0.399 4.359 3.960 0.000 0.000 0.300 286 G HA3 0.399 4.359 3.960 0.000 0.000 0.300 286 G C 0.240 175.182 174.900 0.070 0.000 1.406 286 G CA -0.898 44.242 45.100 0.066 0.000 1.041 286 G HN 0.279 nan 8.290 nan 0.000 0.532 287 L N 0.031 121.292 121.223 0.064 0.000 2.855 287 L HA 0.423 4.763 4.340 0.000 0.000 0.245 287 L C 0.490 177.396 176.870 0.061 0.000 1.276 287 L CA -0.459 54.417 54.840 0.060 0.000 1.118 287 L CB -0.418 41.675 42.059 0.057 0.000 1.444 287 L HN 0.099 nan 8.230 nan 0.000 0.440 288 K N 1.908 122.357 120.400 0.083 0.000 2.349 288 K HA 0.573 4.893 4.320 0.000 0.000 0.288 288 K C 0.344 176.968 176.600 0.040 0.000 1.058 288 K CA 0.281 56.632 56.287 0.107 0.000 0.953 288 K CB 1.445 34.058 32.500 0.188 0.000 0.997 288 K HN 0.566 nan 8.250 nan 0.000 0.477 289 G N 1.871 110.602 108.800 -0.115 0.000 2.634 289 G HA2 0.412 4.372 3.960 0.000 0.000 0.309 289 G HA3 0.412 4.372 3.960 0.000 0.000 0.309 289 G C -1.682 172.855 174.900 -0.605 0.000 1.299 289 G CA -0.613 44.213 45.100 -0.456 0.000 0.798 289 G HN 0.378 nan 8.290 nan 0.000 0.490 290 R N -0.375 119.736 120.500 -0.647 0.000 2.711 290 R HA 0.603 4.943 4.340 0.000 0.000 0.284 290 R C -0.960 175.130 176.300 -0.350 0.000 0.968 290 R CA -0.777 55.028 56.100 -0.492 0.000 0.924 290 R CB 0.782 30.726 30.300 -0.594 0.000 1.162 290 R HN 0.547 nan 8.270 nan 0.000 0.465 291 H N 3.822 122.678 119.070 -0.355 0.000 2.489 291 H HA 0.343 4.899 4.556 0.000 0.000 0.322 291 H C -0.730 174.091 175.328 -0.846 0.000 1.091 291 H CA 0.010 55.485 56.048 -0.954 0.000 1.291 291 H CB 0.970 30.420 29.762 -0.521 0.000 1.436 291 H HN 0.635 nan 8.280 nan 0.000 0.480 292 Y N 0.032 119.710 120.300 -1.036 0.000 2.713 292 Y HA 0.580 5.130 4.550 0.000 0.000 0.335 292 Y C -1.300 174.250 175.900 -0.582 0.000 1.222 292 Y CA -1.333 56.265 58.100 -0.836 0.000 1.061 292 Y CB 1.664 39.935 38.460 -0.315 0.000 1.314 292 Y HN 0.488 nan 8.280 nan 0.000 0.453 293 R N 1.123 121.400 120.500 -0.372 0.000 2.548 293 R HA 0.637 4.977 4.340 0.000 0.000 0.280 293 R C -1.620 174.650 176.300 -0.049 0.000 1.061 293 R CA -0.436 55.598 56.100 -0.111 0.000 0.915 293 R CB 2.042 32.397 30.300 0.092 0.000 1.210 293 R HN 1.052 nan 8.270 nan 0.000 0.442 294 T N 0.136 114.671 114.554 -0.033 0.000 2.895 294 T HA 0.725 5.075 4.350 0.000 0.000 0.283 294 T C -0.325 174.314 174.700 -0.101 0.000 1.014 294 T CA -0.652 61.415 62.100 -0.054 0.000 1.037 294 T CB 1.662 70.523 68.868 -0.011 0.000 1.006 294 T HN 0.586 nan 8.240 nan 0.000 0.468 295 S N 0.356 115.990 115.700 -0.110 0.000 2.570 295 S HA 0.770 5.240 4.470 0.000 0.000 0.270 295 S C -1.309 173.153 174.600 -0.230 0.000 1.149 295 S CA -0.876 57.234 58.200 -0.151 0.000 0.837 295 S CB 1.730 64.902 63.200 -0.046 0.000 1.124 295 S HN 1.244 nan 8.310 nan 0.000 0.465 296 V N 1.492 121.201 119.914 -0.341 0.000 2.808 296 V HA 0.880 5.000 4.120 0.000 0.000 0.308 296 V C -0.992 174.917 176.094 -0.308 0.000 1.099 296 V CA -0.144 61.870 62.300 -0.477 0.000 0.920 296 V CB 1.694 32.887 31.823 -1.050 0.000 1.014 296 V HN 1.671 nan 8.190 nan 0.000 0.425 297 V N 4.166 123.923 119.914 -0.261 0.000 3.040 297 V HA 0.688 4.808 4.120 0.000 0.000 0.312 297 V C -0.466 175.691 176.094 0.105 0.000 1.115 297 V CA -1.084 61.150 62.300 -0.110 0.000 0.998 297 V CB 1.903 33.502 31.823 -0.374 0.000 1.042 297 V HN 0.871 nan 8.190 nan 0.000 0.433 298 L N 3.390 124.751 121.223 0.230 0.000 2.461 298 L HA 0.331 4.671 4.340 0.000 0.000 0.272 298 L C -1.204 175.718 176.870 0.088 0.000 1.197 298 L CA -1.056 53.930 54.840 0.244 0.000 0.836 298 L CB 1.225 43.360 42.059 0.127 0.000 1.105 298 L HN 0.621 nan 8.230 nan 0.000 0.477 299 P HA 0.063 nan 4.420 nan 0.000 0.253 299 P C 0.342 177.895 177.300 0.422 0.000 1.281 299 P CA 0.558 63.640 63.100 -0.031 0.000 0.792 299 P CB 0.452 31.892 31.700 -0.434 0.000 1.193 300 G N -0.897 108.141 108.800 0.395 0.000 2.511 300 G HA2 0.007 3.967 3.960 0.000 0.000 0.230 300 G HA3 0.007 3.967 3.960 0.000 0.000 0.230 300 G C -0.809 174.177 174.900 0.144 0.000 1.264 300 G CA -0.711 44.602 45.100 0.355 0.000 0.866 300 G HN 0.091 nan 8.290 nan 0.000 0.523 301 V N 0.909 120.749 119.914 -0.122 0.000 2.417 301 V HA 0.761 4.881 4.120 0.000 0.000 0.291 301 V C 0.348 176.262 176.094 -0.300 0.000 1.024 301 V CA -1.039 61.029 62.300 -0.387 0.000 0.861 301 V CB 1.701 33.161 31.823 -0.606 0.000 0.985 301 V HN 0.587 nan 8.190 nan 0.000 0.436 302 L N 5.463 126.566 121.223 -0.199 0.000 2.325 302 L HA 0.749 5.089 4.340 0.000 0.000 0.279 302 L C -0.363 176.464 176.870 -0.072 0.000 1.054 302 L CA -0.126 54.662 54.840 -0.086 0.000 0.804 302 L CB 1.380 43.496 42.059 0.095 0.000 1.200 302 L HN 0.836 nan 8.230 nan 0.000 0.436 303 M N 5.423 124.989 119.600 -0.056 0.000 2.259 303 M HA 0.588 5.068 4.480 0.000 0.000 0.304 303 M C -1.847 174.367 176.300 -0.144 0.000 1.019 303 M CA -0.623 54.638 55.300 -0.065 0.000 0.922 303 M CB 1.743 34.400 32.600 0.096 0.000 1.600 303 M HN 0.353 nan 8.290 nan 0.000 0.433 304 V N 4.644 124.413 119.914 -0.243 0.000 2.284 304 V HA 0.330 4.450 4.120 0.000 0.000 0.274 304 V C -0.375 175.579 176.094 -0.233 0.000 1.023 304 V CA -0.684 61.483 62.300 -0.223 0.000 0.808 304 V CB 0.938 32.568 31.823 -0.321 0.000 1.035 304 V HN 0.886 nan 8.190 nan 0.000 0.445 305 E N 3.044 123.086 120.200 -0.263 0.000 2.398 305 E HA 0.149 4.499 4.350 0.000 0.000 0.263 305 E C 0.564 176.848 176.600 -0.526 0.000 1.046 305 E CA -0.117 56.050 56.400 -0.388 0.000 0.908 305 E CB 0.170 29.611 29.700 -0.431 0.000 0.963 305 E HN 0.665 nan 8.360 nan 0.000 0.431 306 N N 1.437 119.847 118.700 -0.483 0.000 2.740 306 N HA -0.173 4.567 4.740 0.000 0.000 0.248 306 N C -1.950 173.436 175.510 -0.207 0.000 1.062 306 N CA 0.641 53.432 53.050 -0.432 0.000 0.704 306 N CB -0.449 37.561 38.487 -0.795 0.000 0.968 306 N HN 0.569 nan 8.380 nan 0.000 0.547 307 W N 0.388 121.475 121.300 -0.355 0.000 3.097 307 W HA 0.407 5.068 4.660 0.000 0.000 0.335 307 W C -2.418 173.909 176.519 -0.319 0.000 1.114 307 W CA -1.640 55.506 57.345 -0.331 0.000 1.231 307 W CB 1.661 30.903 29.460 -0.364 0.000 1.388 307 W HN -0.058 nan 8.180 nan 0.000 0.485 308 P HA 0.046 nan 4.420 nan 0.000 0.245 308 P C -0.350 176.569 177.300 -0.635 0.000 1.206 308 P CA 1.150 63.477 63.100 -1.288 0.000 0.781 308 P CB 1.254 32.288 31.700 -1.111 0.000 0.994 309 E N -0.591 119.394 120.200 -0.359 0.000 2.458 309 E HA 0.272 4.622 4.350 0.000 0.000 0.278 309 E C -0.709 175.801 176.600 -0.149 0.000 1.004 309 E CA -0.976 55.323 56.400 -0.168 0.000 0.823 309 E CB 1.326 31.023 29.700 -0.006 0.000 1.396 309 E HN -0.026 nan 8.360 nan 0.000 0.463 310 E N 0.448 120.567 120.200 -0.134 0.000 2.442 310 E HA -0.011 4.339 4.350 0.000 0.000 0.262 310 E C -0.501 175.971 176.600 -0.214 0.000 1.004 310 E CA 0.793 57.044 56.400 -0.249 0.000 0.928 310 E CB 0.084 29.569 29.700 -0.358 0.000 0.937 310 E HN 0.600 nan 8.360 nan 0.000 0.446 311 H N -1.917 117.138 119.070 -0.025 0.000 3.642 311 H HA -0.173 4.383 4.556 0.000 0.000 0.185 311 H C -0.596 174.673 175.328 -0.099 0.000 0.992 311 H CA 0.474 56.496 56.048 -0.043 0.000 1.216 311 H CB -1.073 28.671 29.762 -0.031 0.000 1.055 311 H HN 0.154 nan 8.280 nan 0.000 0.351 312 V N 0.869 120.759 119.914 -0.041 0.000 2.581 312 V HA 0.635 4.755 4.120 0.000 0.000 0.303 312 V C -0.121 175.892 176.094 -0.135 0.000 1.041 312 V CA -0.381 61.858 62.300 -0.102 0.000 0.907 312 V CB 2.100 33.839 31.823 -0.140 0.000 0.994 312 V HN 0.072 nan 8.190 nan 0.000 0.442 313 V N 3.920 123.752 119.914 -0.138 0.000 2.925 313 V HA 0.587 4.707 4.120 0.000 0.000 0.311 313 V C -0.845 175.081 176.094 -0.279 0.000 1.104 313 V CA -0.369 61.784 62.300 -0.245 0.000 0.954 313 V CB 2.087 33.703 31.823 -0.346 0.000 1.022 313 V HN 1.030 nan 8.190 nan 0.000 0.427 314 Q N 3.954 123.580 119.800 -0.291 0.000 2.293 314 Q HA 0.553 4.893 4.340 0.000 0.000 0.261 314 Q C -2.064 173.716 176.000 -0.366 0.000 0.960 314 Q CA -0.519 55.176 55.803 -0.180 0.000 0.882 314 Q CB 1.778 30.538 28.738 0.036 0.000 1.275 314 Q HN 0.792 nan 8.270 nan 0.000 0.445 315 Y N 1.513 121.825 120.300 0.020 0.000 2.446 315 Y HA 0.443 4.993 4.550 0.000 0.000 0.345 315 Y C -0.379 175.440 175.900 -0.134 0.000 0.984 315 Y CA -0.828 57.183 58.100 -0.148 0.000 1.058 315 Y CB 2.245 40.592 38.460 -0.189 0.000 1.220 315 Y HN 0.546 nan 8.280 nan 0.000 0.455 316 E N 2.649 122.758 120.200 -0.152 0.000 2.314 316 E HA 0.314 4.664 4.350 0.000 0.000 0.272 316 E C -1.541 174.803 176.600 -0.426 0.000 0.884 316 E CA -0.861 55.446 56.400 -0.155 0.000 0.753 316 E CB 2.515 32.190 29.700 -0.041 0.000 1.213 316 E HN 0.483 nan 8.360 nan 0.000 0.432 317 W N 1.319 122.402 121.300 -0.362 0.000 2.864 317 W HA 0.374 5.034 4.660 0.000 0.000 0.343 317 W C -0.943 175.303 176.519 -0.454 0.000 1.109 317 W CA -0.647 56.531 57.345 -0.279 0.000 1.192 317 W CB 1.656 30.990 29.460 -0.210 0.000 1.426 317 W HN 0.606 nan 8.180 nan 0.000 0.529 318 Y N 0.737 121.357 120.300 0.533 0.000 2.592 318 Y HA 0.252 4.802 4.550 0.000 0.000 0.354 318 Y C 0.158 176.285 175.900 0.379 0.000 1.063 318 Y CA -0.752 57.639 58.100 0.484 0.000 1.205 318 Y CB 0.117 38.782 38.460 0.342 0.000 1.106 318 Y HN -0.140 nan 8.280 nan 0.000 0.649 319 V N 4.721 124.848 119.914 0.355 0.000 2.446 319 V HA 0.137 4.257 4.120 0.000 0.000 0.276 319 V C -1.932 174.123 176.094 -0.064 0.000 1.030 319 V CA -1.693 60.622 62.300 0.025 0.000 1.033 319 V CB 0.325 32.097 31.823 -0.086 0.000 0.993 319 V HN 0.330 nan 8.190 nan 0.000 0.477 320 P HA 0.250 nan 4.420 nan 0.000 0.271 320 P C 0.455 177.659 177.300 -0.161 0.000 1.216 320 P CA 0.141 63.109 63.100 -0.219 0.000 0.771 320 P CB 1.484 32.865 31.700 -0.531 0.000 0.864 321 I N 1.139 121.683 120.570 -0.043 0.000 3.132 321 I HA 0.040 4.210 4.170 0.000 0.000 0.255 321 I C 1.502 177.628 176.117 0.016 0.000 1.118 321 I CA 0.948 62.253 61.300 0.009 0.000 1.463 321 I CB -0.049 37.980 38.000 0.048 0.000 1.356 321 I HN 0.413 nan 8.210 nan 0.000 0.463 322 T N -2.628 111.865 114.554 -0.102 0.000 2.633 322 T HA 0.173 4.523 4.350 0.000 0.000 0.262 322 T C 0.200 174.479 174.700 -0.702 0.000 0.920 322 T CA -0.250 61.607 62.100 -0.406 0.000 1.062 322 T CB 1.047 69.725 68.868 -0.316 0.000 1.390 322 T HN 0.209 nan 8.240 nan 0.000 0.549 323 D N -0.170 119.465 120.400 -1.274 0.000 2.340 323 D HA 0.038 4.678 4.640 0.000 0.000 0.220 323 D C 0.589 176.761 176.300 -0.214 0.000 1.039 323 D CA 0.446 53.956 54.000 -0.817 0.000 0.866 323 D CB -0.218 39.928 40.800 -1.089 0.000 0.913 323 D HN 0.723 nan 8.370 nan 0.000 0.523 324 D N -0.399 119.882 120.400 -0.199 0.000 2.556 324 D HA 0.036 4.676 4.640 0.000 0.000 0.237 324 D C -0.155 176.132 176.300 -0.022 0.000 1.296 324 D CA -0.227 53.719 54.000 -0.089 0.000 0.807 324 D CB -0.159 40.465 40.800 -0.294 0.000 1.084 324 D HN 0.105 nan 8.370 nan 0.000 0.510 325 T N -2.146 112.400 114.554 -0.014 0.000 2.883 325 T HA 0.643 4.993 4.350 0.000 0.000 0.301 325 T C -0.731 174.004 174.700 0.059 0.000 1.158 325 T CA -0.806 61.277 62.100 -0.029 0.000 1.007 325 T CB 2.538 71.350 68.868 -0.093 0.000 1.186 325 T HN 0.336 nan 8.240 nan 0.000 0.499 326 H N -0.167 118.862 119.070 -0.068 0.000 3.037 326 H HA 0.661 5.217 4.556 0.000 0.000 0.355 326 H C -1.685 173.596 175.328 -0.078 0.000 1.263 326 H CA -0.734 55.309 56.048 -0.009 0.000 1.129 326 H CB 1.822 31.679 29.762 0.159 0.000 1.861 326 H HN 0.664 nan 8.280 nan 0.000 0.546 327 E N 1.579 121.737 120.200 -0.071 0.000 2.081 327 E HA 0.181 4.531 4.350 0.000 0.000 0.276 327 E C -1.576 175.100 176.600 0.127 0.000 0.950 327 E CA -0.694 55.566 56.400 -0.234 0.000 0.776 327 E CB 0.247 29.558 29.700 -0.648 0.000 1.094 327 E HN 0.428 nan 8.360 nan 0.000 0.402 328 Y N 5.079 125.352 120.300 -0.045 0.000 2.393 328 Y HA 0.389 4.939 4.550 0.000 0.000 0.338 328 Y C -1.297 174.624 175.900 0.035 0.000 1.029 328 Y CA -0.870 57.293 58.100 0.105 0.000 1.239 328 Y CB 0.282 38.800 38.460 0.096 0.000 1.170 328 Y HN 0.484 nan 8.280 nan 0.000 0.515 329 W N 5.346 126.397 121.300 -0.415 0.000 2.551 329 W HA 0.549 5.209 4.660 0.000 0.000 0.330 329 W C -0.585 175.623 176.519 -0.519 0.000 1.063 329 W CA -0.842 56.303 57.345 -0.333 0.000 1.222 329 W CB 1.328 30.749 29.460 -0.064 0.000 1.349 329 W HN 0.504 nan 8.180 nan 0.000 0.536 330 E N 4.322 124.465 120.200 -0.095 0.000 2.361 330 E HA 0.420 4.770 4.350 0.000 0.000 0.270 330 E C -1.340 175.388 176.600 0.213 0.000 0.911 330 E CA -0.388 55.981 56.400 -0.051 0.000 0.818 330 E CB 0.885 30.428 29.700 -0.260 0.000 1.332 330 E HN 0.571 nan 8.360 nan 0.000 0.402 331 I N 1.078 121.842 120.570 0.324 0.000 2.969 331 I HA 0.597 4.767 4.170 0.000 0.000 0.307 331 I C -1.537 174.756 176.117 0.293 0.000 1.149 331 I CA -1.220 60.297 61.300 0.362 0.000 1.008 331 I CB 1.956 40.267 38.000 0.519 0.000 1.232 331 I HN 0.347 nan 8.210 nan 0.000 0.435 332 L N 4.698 126.081 121.223 0.267 0.000 2.346 332 L HA 0.728 5.068 4.340 0.000 0.000 0.276 332 L C -0.781 176.314 176.870 0.376 0.000 1.006 332 L CA -1.041 53.951 54.840 0.254 0.000 0.817 332 L CB 2.071 44.277 42.059 0.245 0.000 1.272 332 L HN 0.424 nan 8.230 nan 0.000 0.421 333 V N 3.067 123.144 119.914 0.271 0.000 2.680 333 V HA 0.657 4.777 4.120 0.000 0.000 0.309 333 V C -0.442 175.651 176.094 -0.002 0.000 1.052 333 V CA -0.710 61.735 62.300 0.241 0.000 0.908 333 V CB 2.235 34.241 31.823 0.305 0.000 1.001 333 V HN 0.787 nan 8.190 nan 0.000 0.431 334 R N 2.326 122.701 120.500 -0.208 0.000 2.561 334 R HA 0.604 4.944 4.340 0.000 0.000 0.266 334 R C -1.983 174.157 176.300 -0.266 0.000 1.091 334 R CA -0.517 55.326 56.100 -0.428 0.000 0.927 334 R CB 2.201 31.829 30.300 -1.120 0.000 1.240 334 R HN 0.511 nan 8.270 nan 0.000 0.449 335 V N 3.923 123.752 119.914 -0.141 0.000 2.470 335 V HA 0.184 4.304 4.120 0.000 0.000 0.276 335 V C -0.272 175.770 176.094 -0.087 0.000 1.040 335 V CA -0.096 62.162 62.300 -0.070 0.000 1.008 335 V CB 0.930 32.734 31.823 -0.031 0.000 0.990 335 V HN 0.735 nan 8.190 nan 0.000 0.477 336 C N 8.326 127.607 119.300 -0.033 0.000 2.409 336 C HA 0.339 4.799 4.460 0.000 0.000 0.297 336 C C -0.564 174.438 174.990 0.020 0.000 1.083 336 C CA -0.894 58.126 59.018 0.003 0.000 1.515 336 C CB 0.891 28.674 27.740 0.070 0.000 1.869 336 C HN 0.731 nan 8.230 nan 0.000 0.413 337 P HA -0.064 nan 4.420 nan 0.000 0.219 337 P C 0.624 177.937 177.300 0.022 0.000 1.150 337 P CA 1.564 64.671 63.100 0.012 0.000 0.814 337 P CB 0.101 31.802 31.700 0.001 0.000 0.787 338 T N -4.098 110.471 114.554 0.026 0.000 2.940 338 T HA 0.288 4.638 4.350 0.000 0.000 0.288 338 T C 0.836 175.564 174.700 0.046 0.000 1.033 338 T CA -0.621 61.497 62.100 0.031 0.000 1.033 338 T CB 1.717 70.599 68.868 0.024 0.000 1.079 338 T HN -0.262 nan 8.240 nan 0.000 0.496 339 D N 0.214 120.640 120.400 0.043 0.000 2.190 339 D HA -0.179 4.462 4.640 0.000 0.000 0.200 339 D C 1.690 178.025 176.300 0.059 0.000 0.992 339 D CA 1.571 55.602 54.000 0.051 0.000 0.854 339 D CB -0.013 40.811 40.800 0.040 0.000 0.936 339 D HN 0.862 nan 8.370 nan 0.000 0.462 340 E N -0.050 120.179 120.200 0.048 0.000 2.152 340 E HA -0.122 4.228 4.350 0.000 0.000 0.192 340 E C 1.556 178.198 176.600 0.069 0.000 0.983 340 E CA 1.194 57.623 56.400 0.048 0.000 0.818 340 E CB -0.004 29.714 29.700 0.030 0.000 0.758 340 E HN 0.157 nan 8.360 nan 0.000 0.467 341 D N 0.313 120.756 120.400 0.070 0.000 2.144 341 D HA -0.122 4.518 4.640 0.000 0.000 0.199 341 D C 1.941 178.338 176.300 0.161 0.000 0.984 341 D CA 0.830 54.883 54.000 0.089 0.000 0.834 341 D CB -0.108 40.724 40.800 0.052 0.000 0.955 341 D HN 0.239 nan 8.370 nan 0.000 0.465 342 R N 0.817 121.413 120.500 0.160 0.000 2.081 342 R HA -0.057 4.283 4.340 0.000 0.000 0.235 342 R C 2.275 178.720 176.300 0.242 0.000 1.131 342 R CA 0.893 57.131 56.100 0.230 0.000 0.960 342 R CB -0.067 30.332 30.300 0.166 0.000 0.856 342 R HN 0.193 nan 8.270 nan 0.000 0.436 343 K N 0.524 121.022 120.400 0.165 0.000 2.097 343 K HA -0.090 4.230 4.320 0.000 0.000 0.206 343 K C 2.073 178.781 176.600 0.180 0.000 1.049 343 K CA 0.945 57.319 56.287 0.145 0.000 0.933 343 K CB 0.026 32.580 32.500 0.091 0.000 0.717 343 K HN 0.013 nan 8.250 nan 0.000 0.442 344 K N 0.474 120.981 120.400 0.179 0.000 2.057 344 K HA -0.133 4.187 4.320 0.000 0.000 0.207 344 K C 2.021 178.808 176.600 0.310 0.000 1.049 344 K CA 1.099 57.503 56.287 0.196 0.000 0.931 344 K CB -0.399 32.192 32.500 0.152 0.000 0.714 344 K HN 0.111 nan 8.250 nan 0.000 0.440 345 F N 2.559 122.608 119.950 0.165 0.000 2.146 345 F HA -0.167 4.360 4.527 0.000 0.000 0.298 345 F C 2.560 178.463 175.800 0.172 0.000 1.096 345 F CA 1.421 59.550 58.000 0.216 0.000 1.275 345 F CB -0.503 38.651 39.000 0.257 0.000 1.008 345 F HN 0.042 nan 8.300 nan 0.000 0.480 346 Q N -0.642 119.197 119.800 0.064 0.000 2.084 346 Q HA -0.262 4.078 4.340 0.000 0.000 0.202 346 Q C 2.185 178.100 176.000 -0.142 0.000 0.978 346 Q CA 2.138 57.804 55.803 -0.228 0.000 0.844 346 Q CB -1.026 27.696 28.738 -0.027 0.000 0.898 346 Q HN 0.562 nan 8.270 nan 0.000 0.426 347 Y N 0.320 120.578 120.300 -0.070 0.000 2.145 347 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 347 Y C 2.383 178.229 175.900 -0.091 0.000 1.145 347 Y CA 2.172 60.255 58.100 -0.027 0.000 1.148 347 Y CB -0.127 38.364 38.460 0.053 0.000 0.981 347 Y HN 0.090 nan 8.280 nan 0.000 0.507 348 R N -1.194 119.308 120.500 0.004 0.000 2.115 348 R HA -0.215 4.125 4.340 0.000 0.000 0.230 348 R C 2.155 178.091 176.300 -0.608 0.000 1.111 348 R CA 1.541 57.470 56.100 -0.285 0.000 0.976 348 R CB -0.654 29.495 30.300 -0.251 0.000 0.870 348 R HN 0.543 nan 8.270 nan 0.000 0.445 349 Y N 1.373 121.347 120.300 -0.542 0.000 2.133 349 Y HA -0.193 4.358 4.550 0.000 0.000 0.287 349 Y C 1.627 177.265 175.900 -0.435 0.000 1.134 349 Y CA 1.893 59.742 58.100 -0.418 0.000 1.133 349 Y CB -0.304 37.791 38.460 -0.609 0.000 0.987 349 Y HN 0.077 nan 8.280 nan 0.000 0.502 350 D N -0.763 119.264 120.400 -0.623 0.000 2.104 350 D HA -0.191 4.449 4.640 0.000 0.000 0.194 350 D C 1.417 177.166 176.300 -0.919 0.000 0.994 350 D CA 1.917 55.419 54.000 -0.830 0.000 0.830 350 D CB -0.374 39.867 40.800 -0.932 0.000 0.959 350 D HN 0.561 nan 8.370 nan 0.000 0.452 351 H N -1.763 116.987 119.070 -0.533 0.000 2.505 351 H HA 0.239 4.795 4.556 0.000 0.000 0.286 351 H C 1.172 176.287 175.328 -0.356 0.000 1.072 351 H CA 0.051 55.831 56.048 -0.447 0.000 1.141 351 H CB 0.989 30.406 29.762 -0.574 0.000 1.550 351 H HN 0.097 nan 8.280 nan 0.000 0.547 352 M N -0.974 118.426 119.600 -0.332 0.000 1.873 352 M HA 0.020 4.500 4.480 0.000 0.000 0.175 352 M C 0.807 177.003 176.300 -0.173 0.000 1.745 352 M CA 0.412 55.550 55.300 -0.271 0.000 0.885 352 M CB -0.563 31.799 32.600 -0.396 0.000 1.557 352 M HN -0.125 nan 8.290 nan 0.000 0.613 353 Y N 1.686 121.881 120.300 -0.176 0.000 2.097 353 Y HA -0.109 4.441 4.550 0.000 0.000 0.282 353 Y C 2.546 178.310 175.900 -0.226 0.000 1.152 353 Y CA 2.158 60.174 58.100 -0.141 0.000 1.136 353 Y CB -1.382 37.084 38.460 0.009 0.000 0.975 353 Y HN 0.365 nan 8.280 nan 0.000 0.498 354 K N 0.232 120.400 120.400 -0.387 0.000 2.009 354 K HA -0.155 4.165 4.320 0.000 0.000 0.210 354 K C -0.707 175.821 176.600 -0.121 0.000 1.049 354 K CA 1.826 57.847 56.287 -0.443 0.000 0.929 354 K CB -1.093 30.883 32.500 -0.874 0.000 0.714 354 K HN 0.217 nan 8.250 nan 0.000 0.440 355 P HA -0.119 nan 4.420 nan 0.000 0.220 355 P C 1.287 178.626 177.300 0.064 0.000 1.152 355 P CA 1.335 64.436 63.100 0.002 0.000 0.812 355 P CB 0.122 31.784 31.700 -0.062 0.000 0.792 356 L N -1.831 119.417 121.223 0.042 0.000 2.408 356 L HA 0.093 4.433 4.340 0.000 0.000 0.215 356 L C 2.522 179.489 176.870 0.161 0.000 1.081 356 L CA 0.608 55.499 54.840 0.085 0.000 0.840 356 L CB -0.352 41.719 42.059 0.020 0.000 1.002 356 L HN 0.018 nan 8.230 nan 0.000 0.468 357 C N -0.745 118.643 119.300 0.147 0.000 2.742 357 C HA 0.097 4.557 4.460 0.000 0.000 0.284 357 C C 2.508 177.658 174.990 0.267 0.000 1.481 357 C CA -0.323 58.822 59.018 0.212 0.000 1.809 357 C CB -0.449 27.360 27.740 0.116 0.000 1.991 357 C HN 0.296 nan 8.230 nan 0.000 0.660 358 L N 0.352 121.666 121.223 0.152 0.000 2.017 358 L HA -0.090 4.250 4.340 0.000 0.000 0.208 358 L C 0.736 177.616 176.870 0.017 0.000 1.073 358 L CA 1.432 56.315 54.840 0.072 0.000 0.745 358 L CB -0.877 41.148 42.059 -0.056 0.000 0.894 358 L HN 0.531 nan 8.230 nan 0.000 0.432 359 H N -0.826 118.331 119.070 0.146 0.000 2.467 359 H HA 0.426 4.982 4.556 0.000 0.000 0.326 359 H C 0.697 176.122 175.328 0.161 0.000 1.094 359 H CA 0.480 56.607 56.048 0.132 0.000 1.253 359 H CB 1.668 31.469 29.762 0.065 0.000 1.439 359 H HN 0.245 nan 8.280 nan 0.000 0.479 360 G N 3.193 112.182 108.800 0.316 0.000 4.240 360 G HA2 -0.339 3.621 3.960 0.000 0.000 0.254 360 G HA3 -0.339 3.621 3.960 0.000 0.000 0.254 360 G C 1.021 176.112 174.900 0.319 0.000 1.712 360 G CA 0.373 45.636 45.100 0.271 0.000 1.374 360 G HN 0.508 nan 8.290 nan 0.000 0.631 361 F N 2.708 122.792 119.950 0.224 0.000 2.046 361 F HA 0.017 4.544 4.527 0.000 0.000 0.297 361 F C 2.482 178.475 175.800 0.322 0.000 1.123 361 F CA 2.840 60.998 58.000 0.263 0.000 1.199 361 F CB -0.437 38.691 39.000 0.213 0.000 0.972 361 F HN 0.337 nan 8.300 nan 0.000 0.474 362 N N -0.073 118.898 118.700 0.452 0.000 2.459 362 N HA -0.135 4.605 4.740 0.000 0.000 0.181 362 N C 1.145 176.776 175.510 0.202 0.000 1.046 362 N CA 0.926 54.177 53.050 0.335 0.000 0.904 362 N CB -0.192 38.527 38.487 0.387 0.000 0.964 362 N HN 0.243 nan 8.380 nan 0.000 0.444 363 D N -0.286 120.243 120.400 0.215 0.000 2.178 363 D HA -0.053 4.587 4.640 0.000 0.000 0.201 363 D C 1.668 178.053 176.300 0.141 0.000 0.980 363 D CA 0.840 54.938 54.000 0.162 0.000 0.842 363 D CB -0.173 40.798 40.800 0.286 0.000 0.948 363 D HN 0.095 nan 8.370 nan 0.000 0.472 364 S N 0.474 116.258 115.700 0.140 0.000 2.399 364 S HA -0.127 4.343 4.470 0.000 0.000 0.231 364 S C 1.399 175.980 174.600 -0.032 0.000 1.022 364 S CA 0.864 59.100 58.200 0.062 0.000 0.983 364 S CB -0.045 63.096 63.200 -0.099 0.000 0.803 364 S HN 0.268 nan 8.310 nan 0.000 0.480 365 D N 1.300 121.672 120.400 -0.046 0.000 2.149 365 D HA -0.015 4.625 4.640 0.000 0.000 0.201 365 D C 1.949 178.155 176.300 -0.157 0.000 0.972 365 D CA 0.361 54.304 54.000 -0.094 0.000 0.835 365 D CB -0.328 40.460 40.800 -0.020 0.000 0.966 365 D HN 0.233 nan 8.370 nan 0.000 0.476 366 L N 0.284 121.380 121.223 -0.211 0.000 1.971 366 L HA -0.254 4.086 4.340 0.000 0.000 0.215 366 L C 2.195 178.871 176.870 -0.322 0.000 1.072 366 L CA 1.761 56.383 54.840 -0.364 0.000 0.758 366 L CB -0.586 41.169 42.059 -0.506 0.000 0.889 366 L HN 0.116 nan 8.230 nan 0.000 0.433 367 Y N -0.418 119.870 120.300 -0.021 0.000 2.373 367 Y HA -0.091 4.459 4.550 0.000 0.000 0.293 367 Y C 2.589 178.465 175.900 -0.041 0.000 1.129 367 Y CA 0.741 58.832 58.100 -0.015 0.000 1.226 367 Y CB -0.504 37.949 38.460 -0.011 0.000 1.000 367 Y HN 0.300 nan 8.280 nan 0.000 0.549 368 A N 0.775 123.621 122.820 0.042 0.000 1.898 368 A HA -0.184 4.136 4.320 0.000 0.000 0.216 368 A C 2.186 179.735 177.584 -0.058 0.000 1.181 368 A CA 1.480 53.502 52.037 -0.026 0.000 0.620 368 A CB -0.465 18.484 19.000 -0.084 0.000 0.819 368 A HN 0.401 nan 8.150 nan 0.000 0.442 369 R N -0.346 120.097 120.500 -0.095 0.000 2.073 369 R HA -0.106 4.234 4.340 0.000 0.000 0.234 369 R C 2.180 178.460 176.300 -0.033 0.000 1.134 369 R CA 1.498 57.532 56.100 -0.111 0.000 0.952 369 R CB -0.371 29.843 30.300 -0.143 0.000 0.850 369 R HN 0.647 nan 8.270 nan 0.000 0.433 370 E N 0.663 120.873 120.200 0.016 0.000 2.058 370 E HA -0.202 4.148 4.350 0.000 0.000 0.194 370 E C 2.034 178.674 176.600 0.067 0.000 0.997 370 E CA 1.254 57.698 56.400 0.074 0.000 0.801 370 E CB -0.142 29.632 29.700 0.123 0.000 0.746 370 E HN 0.384 nan 8.360 nan 0.000 0.450 371 A N 0.717 123.570 122.820 0.055 0.000 2.131 371 A HA -0.179 4.141 4.320 0.000 0.000 0.220 371 A C 1.998 179.605 177.584 0.038 0.000 1.158 371 A CA 1.325 53.386 52.037 0.039 0.000 0.665 371 A CB -0.391 18.621 19.000 0.019 0.000 0.795 371 A HN 0.284 nan 8.150 nan 0.000 0.460 372 M N -1.512 118.115 119.600 0.045 0.000 2.501 372 M HA -0.028 4.452 4.480 0.000 0.000 0.261 372 M C 1.743 178.169 176.300 0.209 0.000 1.129 372 M CA 0.521 55.884 55.300 0.105 0.000 1.126 372 M CB 0.043 32.671 32.600 0.046 0.000 1.359 372 M HN 0.317 nan 8.290 nan 0.000 0.471 373 Q N 0.900 120.780 119.800 0.134 0.000 2.112 373 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 373 Q C 1.398 177.531 176.000 0.221 0.000 0.987 373 Q CA 2.136 58.038 55.803 0.164 0.000 0.858 373 Q CB -1.027 27.780 28.738 0.115 0.000 0.905 373 Q HN 0.714 nan 8.270 nan 0.000 0.420 374 N N -0.204 118.602 118.700 0.177 0.000 2.149 374 N HA -0.150 4.590 4.740 0.000 0.000 0.188 374 N C 1.531 177.158 175.510 0.195 0.000 1.019 374 N CA 0.586 53.737 53.050 0.169 0.000 0.857 374 N CB -0.205 38.351 38.487 0.116 0.000 0.997 374 N HN 0.090 nan 8.380 nan 0.000 0.426 375 F N 0.391 120.330 119.950 -0.019 0.000 2.216 375 F HA -0.127 4.400 4.527 0.000 0.000 0.300 375 F C 1.070 176.663 175.800 -0.345 0.000 1.085 375 F CA 1.241 59.118 58.000 -0.204 0.000 1.326 375 F CB -0.137 38.667 39.000 -0.328 0.000 1.027 375 F HN 0.083 nan 8.300 nan 0.000 0.497 376 Y N -3.120 117.096 120.300 -0.141 0.000 2.524 376 Y HA 0.003 4.553 4.550 0.000 0.000 0.270 376 Y C 2.090 177.964 175.900 -0.043 0.000 1.094 376 Y CA 0.519 58.413 58.100 -0.342 0.000 1.276 376 Y CB -0.967 37.149 38.460 -0.574 0.000 1.130 376 Y HN 0.056 nan 8.280 nan 0.000 0.536 377 Y N 2.214 122.595 120.300 0.134 0.000 2.114 377 Y HA -0.302 4.248 4.550 0.000 0.000 0.282 377 Y C 1.857 177.828 175.900 0.119 0.000 1.165 377 Y CA 1.996 60.178 58.100 0.137 0.000 1.148 377 Y CB -0.114 38.400 38.460 0.090 0.000 0.972 377 Y HN 0.287 nan 8.280 nan 0.000 0.504 378 D N -1.353 119.033 120.400 -0.023 0.000 2.336 378 D HA 0.119 4.759 4.640 0.000 0.000 0.229 378 D C 1.668 177.928 176.300 -0.067 0.000 1.061 378 D CA 0.846 54.795 54.000 -0.085 0.000 0.875 378 D CB -0.231 40.583 40.800 0.022 0.000 0.904 378 D HN 0.500 nan 8.370 nan 0.000 0.525 379 G N -0.616 108.179 108.800 -0.010 0.000 2.217 379 G HA2 -0.378 3.582 3.960 0.000 0.000 0.246 379 G HA3 -0.378 3.582 3.960 0.000 0.000 0.246 379 G C 1.295 176.178 174.900 -0.029 0.000 0.990 379 G CA 0.518 45.681 45.100 0.104 0.000 0.627 379 G HN 0.352 nan 8.290 nan 0.000 0.522 380 T N 0.924 115.353 114.554 -0.209 0.000 2.635 380 T HA -0.042 4.308 4.350 0.000 0.000 0.267 380 T C 2.555 176.809 174.700 -0.743 0.000 1.040 380 T CA 2.578 64.449 62.100 -0.383 0.000 1.156 380 T CB -0.847 67.786 68.868 -0.392 0.000 0.863 380 T HN 1.107 nan 8.240 nan 0.000 0.430 381 G N -0.081 107.887 108.800 -1.386 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 1.212 175.564 174.900 -0.914 0.000 1.141 381 G CA 0.514 44.343 45.100 -2.119 0.000 0.763 381 G HN 0.619 nan 8.290 nan 0.000 0.554 382 W N 0.690 121.899 121.300 -0.152 0.000 2.468 382 W HA 0.110 4.770 4.660 0.000 0.000 0.262 382 W C 1.751 178.314 176.519 0.073 0.000 1.241 382 W CA 0.602 58.030 57.345 0.139 0.000 1.232 382 W CB 0.279 29.826 29.460 0.145 0.000 1.124 382 W HN 0.155 nan 8.180 nan 0.000 0.597 383 D N -1.597 118.852 120.400 0.083 0.000 2.597 383 D HA -0.057 4.583 4.640 0.000 0.000 0.261 383 D C 1.177 177.480 176.300 0.004 0.000 1.023 383 D CA 0.908 54.945 54.000 0.062 0.000 0.927 383 D CB -0.473 40.344 40.800 0.028 0.000 1.168 383 D HN -0.030 nan 8.370 nan 0.000 0.491 384 D N 1.260 121.593 120.400 -0.111 0.000 2.350 384 D HA -0.007 4.633 4.640 0.000 0.000 0.213 384 D C 0.471 176.826 176.300 0.092 0.000 1.031 384 D CA 0.114 54.095 54.000 -0.032 0.000 0.861 384 D CB 0.029 40.799 40.800 -0.049 0.000 0.926 384 D HN 0.464 nan 8.370 nan 0.000 0.520 385 E N 0.850 121.084 120.200 0.057 0.000 2.415 385 E HA 0.002 4.352 4.350 0.000 0.000 0.262 385 E C -0.345 176.350 176.600 0.159 0.000 1.038 385 E CA 0.153 56.691 56.400 0.230 0.000 0.921 385 E CB 0.470 30.304 29.700 0.224 0.000 0.950 385 E HN 0.047 nan 8.360 nan 0.000 0.438 386 Q N 3.230 123.109 119.800 0.130 0.000 2.571 386 Q HA 0.293 4.633 4.340 0.000 0.000 0.243 386 Q C -0.515 175.536 176.000 0.085 0.000 1.055 386 Q CA -0.338 55.520 55.803 0.092 0.000 0.815 386 Q CB 0.958 29.733 28.738 0.061 0.000 1.151 386 Q HN 0.499 nan 8.270 nan 0.000 0.519 387 L N 1.595 122.881 121.223 0.105 0.000 2.464 387 L HA 0.420 4.760 4.340 0.000 0.000 0.264 387 L C 0.627 177.546 176.870 0.082 0.000 1.199 387 L CA -0.458 54.442 54.840 0.099 0.000 0.818 387 L CB 0.264 42.398 42.059 0.125 0.000 1.102 387 L HN 0.262 nan 8.230 nan 0.000 0.473 388 V N -1.595 118.366 119.914 0.077 0.000 3.139 388 V HA 0.630 4.750 4.120 0.000 0.000 0.310 388 V C 0.887 177.027 176.094 0.078 0.000 1.260 388 V CA -0.124 62.216 62.300 0.068 0.000 1.064 388 V CB 0.918 32.774 31.823 0.055 0.000 1.160 388 V HN 0.798 nan 8.190 nan 0.000 0.470 389 A N 0.495 123.354 122.820 0.065 0.000 1.903 389 A HA -0.200 4.120 4.320 0.000 0.000 0.219 389 A C 2.174 179.819 177.584 0.101 0.000 1.191 389 A CA 3.585 55.660 52.037 0.063 0.000 0.638 389 A CB -1.710 17.311 19.000 0.036 0.000 0.823 389 A HN 1.681 nan 8.150 nan 0.000 0.451 390 T N -2.487 112.144 114.554 0.129 0.000 2.977 390 T HA -0.108 4.242 4.350 0.000 0.000 0.271 390 T C 0.850 175.680 174.700 0.216 0.000 1.105 390 T CA 1.372 63.599 62.100 0.213 0.000 1.116 390 T CB -0.409 68.571 68.868 0.188 0.000 0.878 390 T HN 0.416 nan 8.240 nan 0.000 0.509 391 D N 0.587 121.080 120.400 0.154 0.000 2.352 391 D HA 0.133 4.773 4.640 0.000 0.000 0.232 391 D C 1.525 177.930 176.300 0.175 0.000 1.055 391 D CA -0.050 54.035 54.000 0.142 0.000 0.891 391 D CB -0.095 40.771 40.800 0.110 0.000 0.897 391 D HN 0.394 nan 8.370 nan 0.000 0.529 392 I N 0.351 121.045 120.570 0.205 0.000 2.454 392 I HA -0.221 3.949 4.170 0.000 0.000 0.254 392 I C 1.875 178.155 176.117 0.271 0.000 1.156 392 I CA 1.124 62.551 61.300 0.210 0.000 1.433 392 I CB 0.004 38.115 38.000 0.185 0.000 1.082 392 I HN -0.204 nan 8.210 nan 0.000 0.432 393 S N 1.975 117.875 115.700 0.334 0.000 2.344 393 S HA -0.050 4.420 4.470 0.000 0.000 0.217 393 S C -0.365 174.507 174.600 0.453 0.000 1.033 393 S CA 1.797 60.234 58.200 0.395 0.000 1.017 393 S CB -1.555 61.883 63.200 0.396 0.000 0.941 393 S HN 0.437 nan 8.310 nan 0.000 0.430 394 P HA -0.069 nan 4.420 nan 0.000 0.215 394 P C 1.419 178.845 177.300 0.209 0.000 1.153 394 P CA 1.115 64.421 63.100 0.342 0.000 0.853 394 P CB -0.241 31.505 31.700 0.075 0.000 0.788 395 I N -0.146 120.501 120.570 0.130 0.000 2.163 395 I HA -0.226 3.944 4.170 0.000 0.000 0.243 395 I C 2.342 178.518 176.117 0.098 0.000 1.085 395 I CA 1.939 63.282 61.300 0.072 0.000 1.347 395 I CB -1.213 36.889 38.000 0.170 0.000 1.044 395 I HN 0.013 nan 8.210 nan 0.000 0.408 396 T N 0.391 115.047 114.554 0.170 0.000 2.788 396 T HA -0.227 4.123 4.350 0.000 0.000 0.268 396 T C 1.526 176.314 174.700 0.147 0.000 1.044 396 T CA 1.369 63.566 62.100 0.163 0.000 1.139 396 T CB -0.401 68.580 68.868 0.189 0.000 0.867 396 T HN 0.590 nan 8.240 nan 0.000 0.454 397 W N 2.667 123.957 121.300 -0.017 0.000 2.355 397 W HA -0.160 4.500 4.660 0.000 0.000 0.309 397 W C 1.980 178.414 176.519 -0.143 0.000 1.206 397 W CA 0.876 58.170 57.345 -0.085 0.000 1.284 397 W CB -0.315 29.099 29.460 -0.077 0.000 1.145 397 W HN 0.178 nan 8.180 nan 0.000 0.502 398 R N 0.535 120.655 120.500 -0.633 0.000 2.096 398 R HA -0.152 4.188 4.340 0.000 0.000 0.235 398 R C 2.367 178.385 176.300 -0.469 0.000 1.127 398 R CA 1.913 57.361 56.100 -1.087 0.000 0.968 398 R CB -0.399 29.180 30.300 -1.202 0.000 0.861 398 R HN 0.203 nan 8.270 nan 0.000 0.440 399 K N 0.654 120.961 120.400 -0.155 0.000 2.025 399 K HA -0.126 4.194 4.320 0.000 0.000 0.207 399 K C 2.181 178.766 176.600 -0.024 0.000 1.049 399 K CA 1.384 57.676 56.287 0.009 0.000 0.933 399 K CB -0.268 32.288 32.500 0.092 0.000 0.714 399 K HN 0.127 nan 8.250 nan 0.000 0.438 400 L N -0.743 120.466 121.223 -0.023 0.000 2.093 400 L HA 0.056 4.396 4.340 0.000 0.000 0.208 400 L C 2.289 179.151 176.870 -0.013 0.000 1.085 400 L CA 1.720 56.618 54.840 0.097 0.000 0.755 400 L CB -0.870 41.278 42.059 0.149 0.000 0.904 400 L HN -0.040 nan 8.230 nan 0.000 0.435 401 A N 0.087 122.699 122.820 -0.347 0.000 1.877 401 A HA -0.152 4.169 4.320 0.000 0.000 0.216 401 A C 2.429 179.824 177.584 -0.314 0.000 1.186 401 A CA 2.023 53.767 52.037 -0.488 0.000 0.620 401 A CB -1.110 17.423 19.000 -0.778 0.000 0.822 401 A HN 0.561 nan 8.150 nan 0.000 0.443 402 S N -0.572 115.054 115.700 -0.123 0.000 2.383 402 S HA -0.164 4.306 4.470 0.000 0.000 0.229 402 S C 2.086 176.619 174.600 -0.113 0.000 1.030 402 S CA 1.525 59.715 58.200 -0.016 0.000 1.002 402 S CB -0.279 62.957 63.200 0.061 0.000 0.829 402 S HN 0.597 nan 8.310 nan 0.000 0.467 403 R N -0.816 119.589 120.500 -0.158 0.000 2.093 403 R HA 0.003 4.343 4.340 0.000 0.000 0.224 403 R C 1.315 177.266 176.300 -0.582 0.000 1.101 403 R CA 1.162 57.043 56.100 -0.364 0.000 0.979 403 R CB -0.096 29.962 30.300 -0.404 0.000 0.877 403 R HN 0.462 nan 8.270 nan 0.000 0.441 404 W N 1.270 122.507 121.300 -0.104 0.000 3.127 404 W HA 0.120 4.780 4.660 0.000 0.000 0.344 404 W C 0.050 176.518 176.519 -0.085 0.000 1.151 404 W CA -0.885 56.417 57.345 -0.071 0.000 1.765 404 W CB -0.161 29.277 29.460 -0.035 0.000 1.085 404 W HN 0.068 nan 8.180 nan 0.000 0.596 405 N N 0.870 119.501 118.700 -0.114 0.000 2.441 405 N HA 0.005 4.745 4.740 0.000 0.000 0.251 405 N C 0.634 176.208 175.510 0.106 0.000 1.242 405 N CA 0.048 53.004 53.050 -0.156 0.000 0.898 405 N CB 0.552 38.468 38.487 -0.952 0.000 1.100 405 N HN 0.066 nan 8.380 nan 0.000 0.443 406 R N 0.741 121.396 120.500 0.259 0.000 2.356 406 R HA 0.264 4.604 4.340 0.000 0.000 0.234 406 R C 0.068 176.440 176.300 0.120 0.000 0.929 406 R CA 0.028 56.172 56.100 0.074 0.000 1.084 406 R CB -0.269 29.922 30.300 -0.181 0.000 1.105 406 R HN 0.811 nan 8.270 nan 0.000 0.515 407 G N 0.687 109.605 108.800 0.197 0.000 2.352 407 G HA2 0.102 4.062 3.960 0.000 0.000 0.303 407 G HA3 0.102 4.062 3.960 0.000 0.000 0.303 407 G C -1.346 173.740 174.900 0.310 0.000 1.593 407 G CA -1.006 44.214 45.100 0.200 0.000 0.963 407 G HN 0.035 nan 8.290 nan 0.000 0.685 408 I N 1.746 122.459 120.570 0.237 0.000 2.330 408 I HA 0.533 4.703 4.170 0.000 0.000 0.289 408 I C 1.029 177.219 176.117 0.122 0.000 1.001 408 I CA -0.765 60.671 61.300 0.227 0.000 1.193 408 I CB 1.706 39.817 38.000 0.186 0.000 1.345 408 I HN 0.834 nan 8.210 nan 0.000 0.461 409 A N 6.779 129.661 122.820 0.102 0.000 2.511 409 A HA 0.228 4.548 4.320 0.000 0.000 0.242 409 A C 0.072 177.655 177.584 -0.001 0.000 1.069 409 A CA 0.037 52.104 52.037 0.050 0.000 0.763 409 A CB 0.091 19.131 19.000 0.068 0.000 1.001 409 A HN 0.703 nan 8.150 nan 0.000 0.498 410 K N 2.351 122.691 120.400 -0.101 0.000 2.118 410 K HA 0.421 4.741 4.320 0.000 0.000 0.264 410 K C -2.497 173.768 176.600 -0.559 0.000 1.000 410 K CA -1.427 54.728 56.287 -0.220 0.000 0.929 410 K CB 0.363 32.766 32.500 -0.161 0.000 1.021 410 K HN 0.431 nan 8.250 nan 0.000 0.463 411 P HA -0.030 nan 4.420 nan 0.000 0.266 411 P C -0.431 176.186 177.300 -1.138 0.000 1.193 411 P CA -0.063 62.061 63.100 -1.628 0.000 0.770 411 P CB 0.507 31.743 31.700 -0.773 0.000 0.836 412 G N 2.863 110.794 108.800 -1.450 0.000 2.441 412 G HA2 0.321 4.281 3.960 0.000 0.000 0.243 412 G HA3 0.321 4.281 3.960 0.000 0.000 0.243 412 G C -0.412 174.306 174.900 -0.304 0.000 1.281 412 G CA -0.339 44.418 45.100 -0.572 0.000 0.854 412 G HN 0.301 nan 8.290 nan 0.000 0.560 413 R N 0.813 121.209 120.500 -0.173 0.000 2.575 413 R HA 0.503 4.843 4.340 0.000 0.000 0.293 413 R C 0.559 176.829 176.300 -0.051 0.000 0.983 413 R CA -0.406 55.636 56.100 -0.097 0.000 0.887 413 R CB 1.423 31.665 30.300 -0.096 0.000 1.184 413 R HN 1.317 nan 8.270 nan 0.000 0.445 414 G N 0.864 109.650 108.800 -0.022 0.000 2.249 414 G HA2 -0.268 3.692 3.960 0.000 0.000 0.273 414 G HA3 -0.268 3.692 3.960 0.000 0.000 0.273 414 G C -0.001 174.899 174.900 0.001 0.000 1.036 414 G CA 0.773 45.868 45.100 -0.008 0.000 0.824 414 G HN 0.645 nan 8.290 nan 0.000 0.504 415 V N -4.470 115.451 119.914 0.011 0.000 3.159 415 V HA 0.956 5.076 4.120 0.000 0.000 0.308 415 V C 0.516 176.642 176.094 0.052 0.000 1.190 415 V CA -0.901 61.414 62.300 0.026 0.000 1.037 415 V CB 1.398 33.230 31.823 0.015 0.000 1.060 415 V HN 1.836 nan 8.190 nan 0.000 0.437 416 A N 0.961 123.814 122.820 0.056 0.000 2.546 416 A HA 0.545 4.865 4.320 0.000 0.000 0.243 416 A C 1.558 179.204 177.584 0.102 0.000 1.063 416 A CA 0.959 53.035 52.037 0.065 0.000 0.757 416 A CB -0.673 18.356 19.000 0.049 0.000 0.991 416 A HN 2.907 nan 8.150 nan 0.000 0.503 417 G N 0.854 109.722 108.800 0.113 0.000 2.234 417 G HA2 -0.031 3.929 3.960 0.000 0.000 0.235 417 G HA3 -0.031 3.929 3.960 0.000 0.000 0.235 417 G C 1.266 176.334 174.900 0.281 0.000 0.997 417 G CA 1.032 46.240 45.100 0.179 0.000 0.623 417 G HN 1.945 nan 8.290 nan 0.000 0.514 418 A N -0.561 122.377 122.820 0.196 0.000 1.933 418 A HA 0.487 4.807 4.320 0.000 0.000 0.218 418 A C 1.220 178.902 177.584 0.165 0.000 1.175 418 A CA 2.063 54.197 52.037 0.162 0.000 0.628 418 A CB 0.029 19.062 19.000 0.055 0.000 0.814 418 A HN 1.180 nan 8.150 nan 0.000 0.444 419 V N -0.028 119.962 119.914 0.125 0.000 2.487 419 V HA 0.219 4.339 4.120 0.000 0.000 0.298 419 V C 0.422 176.567 176.094 0.084 0.000 1.028 419 V CA -0.672 61.691 62.300 0.106 0.000 0.860 419 V CB 1.759 33.631 31.823 0.082 0.000 0.991 419 V HN 0.425 nan 8.190 nan 0.000 0.427 420 K N 1.709 122.154 120.400 0.075 0.000 2.361 420 K HA 0.035 4.355 4.320 0.000 0.000 0.196 420 K C 0.277 176.846 176.600 -0.052 0.000 1.039 420 K CA 0.788 57.084 56.287 0.015 0.000 1.001 420 K CB 0.221 32.730 32.500 0.015 0.000 0.795 420 K HN 0.861 nan 8.250 nan 0.000 0.495 421 D N 1.052 121.458 120.400 0.010 0.000 2.892 421 D HA -0.024 4.616 4.640 0.000 0.000 0.291 421 D C 0.078 176.474 176.300 0.160 0.000 1.341 421 D CA -0.390 53.626 54.000 0.026 0.000 0.844 421 D CB -0.238 40.687 40.800 0.209 0.000 1.093 421 D HN -0.060 nan 8.370 nan 0.000 0.480 422 T N -2.792 111.804 114.554 0.070 0.000 2.860 422 T HA 0.183 4.533 4.350 0.000 0.000 0.299 422 T C 1.597 176.434 174.700 0.228 0.000 1.045 422 T CA 0.034 62.212 62.100 0.131 0.000 1.071 422 T CB 1.484 70.397 68.868 0.075 0.000 0.985 422 T HN 0.083 nan 8.240 nan 0.000 0.537 423 S N 1.600 117.431 115.700 0.218 0.000 2.419 423 S HA -0.082 4.388 4.470 0.000 0.000 0.233 423 S C 1.984 176.691 174.600 0.178 0.000 1.016 423 S CA 0.564 58.905 58.200 0.235 0.000 0.974 423 S CB -0.845 62.434 63.200 0.131 0.000 0.786 423 S HN 0.649 nan 8.310 nan 0.000 0.492 424 L N 0.505 121.795 121.223 0.111 0.000 2.056 424 L HA 0.055 4.395 4.340 0.000 0.000 0.207 424 L C 2.521 179.418 176.870 0.044 0.000 1.078 424 L CA 1.247 56.129 54.840 0.071 0.000 0.749 424 L CB -0.386 41.705 42.059 0.053 0.000 0.901 424 L HN 0.323 nan 8.230 nan 0.000 0.433 425 I N -1.414 119.156 120.570 0.001 0.000 2.439 425 I HA -0.278 3.892 4.170 0.000 0.000 0.251 425 I C 2.108 178.143 176.117 -0.137 0.000 1.139 425 I CA 1.293 62.532 61.300 -0.102 0.000 1.438 425 I CB -0.129 37.751 38.000 -0.201 0.000 1.085 425 I HN 0.115 nan 8.210 nan 0.000 0.427 426 F N 0.989 120.950 119.950 0.017 0.000 2.259 426 F HA -0.158 4.369 4.527 0.000 0.000 0.298 426 F C 2.571 178.376 175.800 0.008 0.000 1.088 426 F CA 1.155 59.161 58.000 0.011 0.000 1.358 426 F CB -0.167 38.839 39.000 0.011 0.000 1.040 426 F HN -0.068 nan 8.300 nan 0.000 0.505 427 K N 0.625 121.129 120.400 0.174 0.000 2.001 427 K HA -0.213 4.107 4.320 0.000 0.000 0.208 427 K C 1.918 178.555 176.600 0.062 0.000 1.048 427 K CA 1.644 57.992 56.287 0.101 0.000 0.932 427 K CB -0.242 32.303 32.500 0.075 0.000 0.715 427 K HN 0.296 nan 8.250 nan 0.000 0.437 428 Q N -0.105 119.719 119.800 0.039 0.000 2.096 428 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 428 Q C 2.075 178.083 176.000 0.014 0.000 0.982 428 Q CA 2.285 58.098 55.803 0.017 0.000 0.850 428 Q CB -0.166 28.574 28.738 0.003 0.000 0.901 428 Q HN 0.397 nan 8.270 nan 0.000 0.422 429 T N 0.934 115.493 114.554 0.008 0.000 2.746 429 T HA -0.163 4.187 4.350 0.000 0.000 0.267 429 T C 1.954 176.674 174.700 0.034 0.000 1.039 429 T CA 1.219 63.322 62.100 0.004 0.000 1.142 429 T CB -0.366 68.492 68.868 -0.016 0.000 0.866 429 T HN 0.412 nan 8.240 nan 0.000 0.444 430 A N 2.103 124.963 122.820 0.066 0.000 1.908 430 A HA -0.167 4.153 4.320 0.000 0.000 0.218 430 A C 1.948 179.550 177.584 0.031 0.000 1.181 430 A CA 1.756 53.828 52.037 0.057 0.000 0.627 430 A CB -0.667 18.373 19.000 0.067 0.000 0.818 430 A HN 0.345 nan 8.150 nan 0.000 0.445 431 D N -1.317 119.099 120.400 0.026 0.000 2.392 431 D HA 0.219 4.859 4.640 0.000 0.000 0.228 431 D C 1.397 177.702 176.300 0.008 0.000 1.003 431 D CA 1.262 55.271 54.000 0.014 0.000 0.917 431 D CB -0.151 40.656 40.800 0.012 0.000 0.890 431 D HN 0.676 nan 8.370 nan 0.000 0.532 432 G N 0.437 109.241 108.800 0.006 0.000 2.157 432 G HA2 -0.286 3.674 3.960 0.000 0.000 0.239 432 G HA3 -0.286 3.674 3.960 0.000 0.000 0.239 432 G C 0.150 175.048 174.900 -0.003 0.000 0.982 432 G CA -0.294 44.805 45.100 -0.002 0.000 0.650 432 G HN 0.332 nan 8.290 nan 0.000 0.527 433 K N 1.211 121.612 120.400 0.001 0.000 2.248 433 K HA 0.512 4.832 4.320 0.000 0.000 0.281 433 K C 0.911 177.515 176.600 0.006 0.000 1.054 433 K CA -0.557 55.735 56.287 0.008 0.000 0.903 433 K CB 1.057 33.564 32.500 0.011 0.000 1.077 433 K HN 0.311 nan 8.250 nan 0.000 0.474 434 R N 2.336 122.849 120.500 0.022 0.000 2.649 434 R HA 0.202 4.542 4.340 0.000 0.000 0.270 434 R C -2.108 174.262 176.300 0.116 0.000 1.105 434 R CA -1.677 54.443 56.100 0.033 0.000 1.193 434 R CB -0.266 30.062 30.300 0.046 0.000 1.120 434 R HN 0.370 nan 8.270 nan 0.000 0.561 435 P HA 0.059 nan 4.420 nan 0.000 0.266 435 P C -0.486 176.935 177.300 0.202 0.000 1.195 435 P CA 0.227 63.439 63.100 0.187 0.000 0.768 435 P CB 0.873 32.723 31.700 0.250 0.000 0.838 436 G N 0.300 109.164 108.800 0.107 0.000 3.243 436 G HA2 0.361 4.321 3.960 0.000 0.000 0.248 436 G HA3 0.361 4.321 3.960 0.000 0.000 0.248 436 G C -1.142 173.834 174.900 0.127 0.000 1.267 436 G CA -0.098 45.060 45.100 0.097 0.000 0.906 436 G HN 0.458 nan 8.290 nan 0.000 0.592 437 Y N -0.402 119.883 120.300 -0.026 0.000 2.965 437 Y HA 0.455 5.005 4.550 0.000 0.000 0.242 437 Y C 0.676 176.567 175.900 -0.015 0.000 1.078 437 Y CA 0.183 58.264 58.100 -0.031 0.000 1.288 437 Y CB 0.349 38.787 38.460 -0.037 0.000 1.459 437 Y HN 0.237 nan 8.280 nan 0.000 0.438 438 K N 2.240 122.587 120.400 -0.089 0.000 2.297 438 K HA 0.393 4.713 4.320 0.000 0.000 0.286 438 K C -0.671 175.867 176.600 -0.104 0.000 1.053 438 K CA -0.431 55.743 56.287 -0.188 0.000 0.940 438 K CB 1.765 34.241 32.500 -0.040 0.000 1.019 438 K HN -0.033 nan 8.250 nan 0.000 0.475 439 V N 3.385 123.224 119.914 -0.126 0.000 2.585 439 V HA -0.049 4.071 4.120 0.000 0.000 0.296 439 V C 0.699 176.761 176.094 -0.053 0.000 1.035 439 V CA 0.153 62.410 62.300 -0.072 0.000 1.084 439 V CB 0.520 32.304 31.823 -0.064 0.000 0.953 439 V HN 0.735 nan 8.190 nan 0.000 0.483 440 E N 3.993 124.169 120.200 -0.041 0.000 2.338 440 E HA 0.220 4.570 4.350 0.000 0.000 0.272 440 E C -0.188 176.373 176.600 -0.066 0.000 1.029 440 E CA -0.290 56.084 56.400 -0.043 0.000 0.872 440 E CB 0.762 30.442 29.700 -0.033 0.000 1.015 440 E HN 0.690 nan 8.360 nan 0.000 0.417 441 Q N 2.529 122.284 119.800 -0.076 0.000 2.166 441 Q HA 0.539 4.879 4.340 0.000 0.000 0.226 441 Q C 0.044 175.961 176.000 -0.139 0.000 0.989 441 Q CA -0.737 54.998 55.803 -0.114 0.000 0.966 441 Q CB 1.215 29.892 28.738 -0.101 0.000 1.173 441 Q HN 0.562 nan 8.270 nan 0.000 0.509 442 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 -0.210 0.000 1.566 442 I CB 0.000 37.919 38.000 -0.134 0.000 1.214 442 I HN 0.000 nan 8.210 nan 0.000 0.494