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 1qbi_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVPLTPSQFA KAKSENFDKK VILSNLNKPH ALLWGPDNQI WLTERATGKI DATA SEQUENCE LRVNPESGSV KTVFQVPEIV NDADGQNGLL GFAFHPDFKN NPYIYISGTF DATA SEQUENCE KNPKXXXXXX PNQTIIRRYT YNKSTDTLEK PVDLLAGLPS SKDHQSGRLV DATA SEQUENCE IGPDQKIYYT IGDQGRNQLA YLFLPNQAQH TPTQQELNGK DYHTYMGKVL DATA SEQUENCE RLNLDGSIPK DNPSFNGVVS HIYTLGHRNP QGLAFTPNGK LLQSEQGPNS DATA SEQUENCE DDEINLIVKG GNYGWPNVAG YKDDSGYAYA NYSAAANKSI KDLAQNGVKV DATA SEQUENCE AAGVPVTKES EWTGKNFVPP LKTLYTVQDT YNYNXXXXXX XXXXCWPTVA DATA SEQUENCE PSSAYVYKGG KKAITGWENT LLVPSLKRGV IFRIKLDPTY STTYDDAVPM DATA SEQUENCE FKSNNRYRDV IASPDGNVLY VLTDTAGNVQ KDDGSVTNTL ENPGSLIKFT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.444 176.300 0.241 0.000 2.045 1 D CA 0.000 54.127 54.000 0.211 0.000 0.868 1 D CB 0.000 40.930 40.800 0.217 0.000 0.688 2 V N 1.730 121.698 119.914 0.090 0.000 2.607 2 V HA 0.422 4.542 4.120 -0.000 0.000 0.289 2 V C -1.973 173.884 176.094 -0.394 0.000 1.053 2 V CA -1.243 61.023 62.300 -0.057 0.000 0.996 2 V CB 1.122 32.911 31.823 -0.057 0.000 0.995 2 V HN 0.420 nan 8.190 nan 0.000 0.476 3 P HA 0.184 nan 4.420 nan 0.000 0.268 3 P C -0.369 176.556 177.300 -0.624 0.000 1.205 3 P CA -0.073 62.320 63.100 -1.178 0.000 0.771 3 P CB 0.413 31.831 31.700 -0.470 0.000 0.858 4 L N 1.673 122.523 121.223 -0.621 0.000 2.453 4 L HA 0.296 4.635 4.340 -0.000 0.000 0.261 4 L C 1.415 178.187 176.870 -0.163 0.000 1.179 4 L CA -0.291 54.304 54.840 -0.409 0.000 0.813 4 L CB 0.327 41.907 42.059 -0.798 0.000 1.110 4 L HN 0.438 nan 8.230 nan 0.000 0.466 5 T N -2.009 112.479 114.554 -0.110 0.000 2.847 5 T HA 0.274 4.624 4.350 -0.000 0.000 0.279 5 T C -1.987 172.821 174.700 0.180 0.000 0.984 5 T CA -1.768 60.362 62.100 0.051 0.000 0.988 5 T CB 1.354 70.231 68.868 0.016 0.000 1.040 5 T HN 0.319 nan 8.240 nan 0.000 0.528 6 P HA -0.124 nan 4.420 nan 0.000 0.216 6 P C 1.923 179.329 177.300 0.176 0.000 1.150 6 P CA 1.504 64.749 63.100 0.243 0.000 0.837 6 P CB -0.112 31.673 31.700 0.142 0.000 0.786 7 S N -1.127 114.629 115.700 0.093 0.000 2.406 7 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 7 S C 2.011 176.628 174.600 0.028 0.000 1.020 7 S CA 0.784 59.017 58.200 0.055 0.000 0.965 7 S CB -1.053 62.164 63.200 0.028 0.000 0.798 7 S HN 0.165 nan 8.310 nan 0.000 0.488 8 Q N -0.306 119.483 119.800 -0.018 0.000 2.119 8 Q HA 0.046 4.386 4.340 -0.000 0.000 0.201 8 Q C 1.703 177.628 176.000 -0.125 0.000 0.972 8 Q CA 1.518 57.254 55.803 -0.112 0.000 0.847 8 Q CB -0.291 28.321 28.738 -0.209 0.000 0.903 8 Q HN 0.683 nan 8.270 nan 0.000 0.433 9 F N 0.278 120.240 119.950 0.019 0.000 2.163 9 F HA -0.127 4.400 4.527 -0.000 0.000 0.297 9 F C 2.418 178.212 175.800 -0.010 0.000 1.094 9 F CA 0.703 58.708 58.000 0.008 0.000 1.290 9 F CB -0.244 38.775 39.000 0.032 0.000 1.017 9 F HN 0.064 nan 8.300 nan 0.000 0.483 10 A N 0.911 123.845 122.820 0.189 0.000 1.940 10 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 10 A C 2.113 179.733 177.584 0.061 0.000 1.176 10 A CA 2.071 54.171 52.037 0.105 0.000 0.631 10 A CB -0.813 18.235 19.000 0.079 0.000 0.814 10 A HN 0.524 nan 8.150 nan 0.000 0.446 11 K N -0.508 119.913 120.400 0.036 0.000 2.432 11 K HA 0.313 4.633 4.320 -0.000 0.000 0.196 11 K C 0.889 177.484 176.600 -0.009 0.000 1.038 11 K CA 0.808 57.101 56.287 0.010 0.000 0.986 11 K CB -0.257 32.240 32.500 -0.006 0.000 0.782 11 K HN 0.224 nan 8.250 nan 0.000 0.485 12 A N 2.316 125.129 122.820 -0.013 0.000 3.029 12 A HA 0.101 4.421 4.320 -0.000 0.000 0.251 12 A C 0.375 177.912 177.584 -0.078 0.000 1.749 12 A CA -0.333 51.666 52.037 -0.064 0.000 1.386 12 A CB -0.155 18.803 19.000 -0.069 0.000 1.043 12 A HN 0.131 nan 8.150 nan 0.000 0.638 13 K N 0.392 120.763 120.400 -0.047 0.000 2.417 13 K HA 0.105 4.425 4.320 -0.000 0.000 0.196 13 K C 0.389 176.961 176.600 -0.046 0.000 1.023 13 K CA 0.096 56.375 56.287 -0.014 0.000 1.122 13 K CB -0.000 32.521 32.500 0.035 0.000 0.850 13 K HN 0.527 nan 8.250 nan 0.000 0.521 14 S N 2.841 118.441 115.700 -0.168 0.000 3.292 14 S HA -0.117 4.353 4.470 -0.000 0.000 0.360 14 S C -0.232 174.419 174.600 0.084 0.000 0.930 14 S CA 0.595 58.674 58.200 -0.202 0.000 1.317 14 S CB -0.840 61.822 63.200 -0.897 0.000 0.920 14 S HN 0.242 nan 8.310 nan 0.000 0.540 15 E N 2.327 122.578 120.200 0.085 0.000 1.936 15 E HA 0.277 4.627 4.350 -0.000 0.000 0.267 15 E C 0.921 177.591 176.600 0.117 0.000 1.076 15 E CA -0.379 56.094 56.400 0.122 0.000 0.870 15 E CB 0.120 29.867 29.700 0.078 0.000 1.093 15 E HN 0.784 nan 8.360 nan 0.000 0.411 16 N N 0.970 119.774 118.700 0.174 0.000 1.926 16 N HA -0.035 4.705 4.740 -0.000 0.000 0.236 16 N C -0.646 174.822 175.510 -0.070 0.000 1.483 16 N CA -0.204 52.868 53.050 0.036 0.000 0.857 16 N CB -0.526 37.944 38.487 -0.028 0.000 1.084 16 N HN 0.034 nan 8.380 nan 0.000 0.647 17 F N 1.244 121.269 119.950 0.125 0.000 2.563 17 F HA 0.544 5.071 4.527 -0.000 0.000 0.316 17 F C -0.423 175.493 175.800 0.193 0.000 1.076 17 F CA -0.763 57.350 58.000 0.189 0.000 0.921 17 F CB 1.614 40.847 39.000 0.388 0.000 1.209 17 F HN -0.268 nan 8.300 nan 0.000 0.462 18 D N 2.018 122.607 120.400 0.316 0.000 2.232 18 D HA 0.174 4.814 4.640 -0.000 0.000 0.242 18 D C -0.442 175.974 176.300 0.192 0.000 1.093 18 D CA -0.399 53.724 54.000 0.205 0.000 0.845 18 D CB 1.740 42.599 40.800 0.098 0.000 1.124 18 D HN 0.385 nan 8.370 nan 0.000 0.467 19 K N 2.059 122.549 120.400 0.150 0.000 2.183 19 K HA 0.370 4.690 4.320 -0.000 0.000 0.274 19 K C -0.659 175.875 176.600 -0.110 0.000 1.009 19 K CA -0.662 55.593 56.287 -0.055 0.000 0.888 19 K CB 0.901 33.436 32.500 0.059 0.000 1.078 19 K HN 0.143 nan 8.250 nan 0.000 0.459 20 K N 3.119 123.389 120.400 -0.216 0.000 2.482 20 K HA 0.232 4.552 4.320 -0.000 0.000 0.251 20 K C -1.647 174.859 176.600 -0.157 0.000 0.936 20 K CA -0.709 55.501 56.287 -0.129 0.000 0.791 20 K CB 1.906 34.361 32.500 -0.076 0.000 1.213 20 K HN 0.310 nan 8.250 nan 0.000 0.428 21 V N 6.972 126.826 119.914 -0.099 0.000 2.488 21 V HA 0.159 4.279 4.120 -0.000 0.000 0.277 21 V C 1.264 177.330 176.094 -0.046 0.000 1.046 21 V CA -0.030 62.223 62.300 -0.079 0.000 0.986 21 V CB 0.670 32.463 31.823 -0.049 0.000 0.989 21 V HN 0.812 nan 8.190 nan 0.000 0.475 22 I N 4.351 124.902 120.570 -0.031 0.000 2.364 22 I HA 0.129 4.299 4.170 -0.000 0.000 0.241 22 I C 0.373 176.482 176.117 -0.013 0.000 1.082 22 I CA 0.972 62.269 61.300 -0.005 0.000 1.401 22 I CB 0.174 38.192 38.000 0.031 0.000 1.126 22 I HN 0.361 nan 8.210 nan 0.000 0.429 23 L N -0.046 121.168 121.223 -0.014 0.000 2.381 23 L HA 0.316 4.656 4.340 -0.000 0.000 0.268 23 L C 0.277 177.138 176.870 -0.015 0.000 0.997 23 L CA -0.215 54.614 54.840 -0.018 0.000 0.818 23 L CB 2.052 44.098 42.059 -0.021 0.000 1.310 23 L HN 0.048 nan 8.230 nan 0.000 0.416 24 S N -1.445 114.246 115.700 -0.016 0.000 2.780 24 S HA 0.064 4.534 4.470 -0.000 0.000 0.248 24 S C 0.363 174.955 174.600 -0.014 0.000 1.036 24 S CA -0.373 57.819 58.200 -0.014 0.000 1.061 24 S CB -0.144 63.047 63.200 -0.015 0.000 1.037 24 S HN 0.758 nan 8.310 nan 0.000 0.584 25 N N 1.755 120.445 118.700 -0.017 0.000 2.328 25 N HA 0.303 5.043 4.740 -0.000 0.000 0.247 25 N C -0.292 175.207 175.510 -0.018 0.000 1.165 25 N CA -0.483 52.556 53.050 -0.018 0.000 0.873 25 N CB -0.325 38.150 38.487 -0.020 0.000 1.125 25 N HN 0.389 nan 8.380 nan 0.000 0.513 26 L N 0.097 121.312 121.223 -0.014 0.000 2.418 26 L HA 0.292 4.632 4.340 -0.000 0.000 0.265 26 L C 0.608 177.472 176.870 -0.010 0.000 1.143 26 L CA -0.484 54.348 54.840 -0.013 0.000 0.809 26 L CB 0.653 42.709 42.059 -0.005 0.000 1.124 26 L HN 0.260 nan 8.230 nan 0.000 0.456 27 N N 2.393 121.085 118.700 -0.013 0.000 2.476 27 N HA 0.113 4.853 4.740 -0.000 0.000 0.257 27 N C -0.812 174.697 175.510 -0.002 0.000 0.970 27 N CA -0.448 52.595 53.050 -0.011 0.000 0.938 27 N CB 0.643 39.117 38.487 -0.020 0.000 1.144 27 N HN 0.534 nan 8.380 nan 0.000 0.500 28 K N 1.334 121.740 120.400 0.011 0.000 3.490 28 K HA -0.127 4.193 4.320 -0.000 0.000 0.273 28 K C -2.430 174.205 176.600 0.058 0.000 0.916 28 K CA 0.124 56.430 56.287 0.033 0.000 0.718 28 K CB -0.941 31.572 32.500 0.021 0.000 1.477 28 K HN 0.543 nan 8.250 nan 0.000 0.452 29 P HA -0.061 nan 4.420 nan 0.000 0.268 29 P C -0.200 177.173 177.300 0.122 0.000 1.204 29 P CA 0.553 63.694 63.100 0.068 0.000 0.768 29 P CB 1.149 32.876 31.700 0.045 0.000 0.842 30 H N 2.953 122.040 119.070 0.028 0.000 2.179 30 H HA 0.489 5.045 4.556 -0.000 0.000 0.246 30 H C -0.115 175.261 175.328 0.081 0.000 0.904 30 H CA 0.559 56.634 56.048 0.046 0.000 1.113 30 H CB 0.575 30.356 29.762 0.033 0.000 1.396 30 H HN 0.504 nan 8.280 nan 0.000 0.484 31 A N 1.564 124.487 122.820 0.172 0.000 2.355 31 A HA 0.621 4.941 4.320 -0.000 0.000 0.324 31 A C -1.200 176.530 177.584 0.243 0.000 1.117 31 A CA -0.637 51.509 52.037 0.181 0.000 0.785 31 A CB 0.812 20.016 19.000 0.341 0.000 1.254 31 A HN 0.478 nan 8.150 nan 0.000 0.453 32 L N 0.213 121.567 121.223 0.218 0.000 2.388 32 L HA 0.958 5.297 4.340 -0.000 0.000 0.264 32 L C -1.706 175.312 176.870 0.245 0.000 0.998 32 L CA -0.853 54.138 54.840 0.252 0.000 0.817 32 L CB 1.807 43.962 42.059 0.160 0.000 1.338 32 L HN 0.601 nan 8.230 nan 0.000 0.414 33 L N 1.744 123.144 121.223 0.295 0.000 2.409 33 L HA 0.431 4.771 4.340 -0.000 0.000 0.262 33 L C -1.169 175.852 176.870 0.252 0.000 0.992 33 L CA -0.430 54.555 54.840 0.241 0.000 0.817 33 L CB 2.734 44.876 42.059 0.139 0.000 1.350 33 L HN 0.734 nan 8.230 nan 0.000 0.411 34 W N 2.763 124.104 121.300 0.068 0.000 2.437 34 W HA 0.411 5.071 4.660 -0.000 0.000 0.312 34 W C 0.143 176.597 176.519 -0.109 0.000 1.242 34 W CA -0.367 56.983 57.345 0.009 0.000 1.340 34 W CB 1.239 30.709 29.460 0.016 0.000 1.327 34 W HN 0.609 nan 8.180 nan 0.000 0.476 35 G N 6.460 115.014 108.800 -0.411 0.000 2.599 35 G HA2 0.147 4.107 3.960 -0.000 0.000 0.264 35 G HA3 0.147 4.107 3.960 -0.000 0.000 0.264 35 G C -1.607 172.875 174.900 -0.697 0.000 1.200 35 G CA -0.884 43.703 45.100 -0.854 0.000 0.896 35 G HN 0.376 nan 8.290 nan 0.000 0.536 36 P HA -0.036 nan 4.420 nan 0.000 0.226 36 P C 0.434 177.580 177.300 -0.256 0.000 1.153 36 P CA 1.067 63.850 63.100 -0.528 0.000 0.777 36 P CB 0.238 31.543 31.700 -0.659 0.000 0.794 37 D N -2.028 118.223 120.400 -0.249 0.000 2.340 37 D HA 0.005 4.645 4.640 -0.000 0.000 0.217 37 D C 0.277 176.520 176.300 -0.095 0.000 1.081 37 D CA -0.625 53.330 54.000 -0.074 0.000 0.842 37 D CB -1.050 39.768 40.800 0.029 0.000 0.934 37 D HN -0.145 nan 8.370 nan 0.000 0.511 38 N N 0.264 118.854 118.700 -0.183 0.000 2.741 38 N HA -0.156 4.584 4.740 -0.000 0.000 0.251 38 N C -0.796 174.336 175.510 -0.629 0.000 1.112 38 N CA 0.725 53.621 53.050 -0.256 0.000 0.750 38 N CB -0.845 37.718 38.487 0.128 0.000 1.119 38 N HN 0.445 nan 8.380 nan 0.000 0.561 39 Q N -0.130 119.343 119.800 -0.546 0.000 2.241 39 Q HA 0.519 4.859 4.340 -0.000 0.000 0.262 39 Q C 0.623 176.278 176.000 -0.575 0.000 1.014 39 Q CA -0.581 54.910 55.803 -0.520 0.000 0.885 39 Q CB 1.571 30.116 28.738 -0.323 0.000 1.311 39 Q HN 0.289 nan 8.270 nan 0.000 0.461 40 I N 1.081 121.348 120.570 -0.504 0.000 2.365 40 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 40 I C -0.859 175.259 176.117 0.001 0.000 1.004 40 I CA -0.381 60.757 61.300 -0.271 0.000 1.311 40 I CB 0.588 38.374 38.000 -0.357 0.000 1.401 40 I HN 0.326 nan 8.210 nan 0.000 0.491 41 W N 7.811 129.106 121.300 -0.007 0.000 2.632 41 W HA 0.616 5.275 4.660 -0.000 0.000 0.328 41 W C -0.894 175.781 176.519 0.261 0.000 1.044 41 W CA -0.684 56.769 57.345 0.180 0.000 1.225 41 W CB 1.387 31.122 29.460 0.459 0.000 1.396 41 W HN 0.069 nan 8.180 nan 0.000 0.499 42 L N 0.622 122.017 121.223 0.287 0.000 2.415 42 L HA 0.854 5.194 4.340 -0.000 0.000 0.256 42 L C -0.317 176.519 176.870 -0.056 0.000 1.010 42 L CA -0.966 53.968 54.840 0.157 0.000 0.826 42 L CB 0.803 42.921 42.059 0.098 0.000 1.405 42 L HN 0.435 nan 8.230 nan 0.000 0.410 43 T N -1.776 112.733 114.554 -0.075 0.000 2.940 43 T HA 0.688 5.038 4.350 -0.000 0.000 0.288 43 T C -0.303 174.375 174.700 -0.036 0.000 1.033 43 T CA -0.625 61.382 62.100 -0.156 0.000 1.033 43 T CB 2.132 70.891 68.868 -0.182 0.000 1.079 43 T HN 0.696 nan 8.240 nan 0.000 0.496 44 E N 0.752 120.917 120.200 -0.059 0.000 2.129 44 E HA 0.270 4.620 4.350 -0.000 0.000 0.268 44 E C 0.837 177.410 176.600 -0.045 0.000 0.900 44 E CA -0.651 55.731 56.400 -0.030 0.000 0.755 44 E CB 2.039 31.712 29.700 -0.045 0.000 1.117 44 E HN 0.697 nan 8.360 nan 0.000 0.410 45 R N 2.920 123.404 120.500 -0.026 0.000 2.081 45 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 45 R C 1.681 177.924 176.300 -0.095 0.000 1.131 45 R CA 1.962 58.009 56.100 -0.089 0.000 0.960 45 R CB 0.029 30.258 30.300 -0.118 0.000 0.856 45 R HN 0.552 nan 8.270 nan 0.000 0.436 46 A N -0.311 122.470 122.820 -0.066 0.000 1.911 46 A HA -0.061 4.259 4.320 -0.000 0.000 0.212 46 A C 2.136 179.678 177.584 -0.070 0.000 1.189 46 A CA 1.394 53.391 52.037 -0.067 0.000 0.639 46 A CB -0.601 18.372 19.000 -0.045 0.000 0.839 46 A HN 0.586 nan 8.150 nan 0.000 0.449 47 T N -4.008 110.507 114.554 -0.065 0.000 2.951 47 T HA 0.309 4.659 4.350 -0.000 0.000 0.268 47 T C 1.591 176.238 174.700 -0.089 0.000 1.073 47 T CA 1.398 63.455 62.100 -0.071 0.000 1.134 47 T CB -0.310 68.518 68.868 -0.067 0.000 0.884 47 T HN 1.698 nan 8.240 nan 0.000 0.479 48 G N 1.377 110.121 108.800 -0.094 0.000 2.159 48 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.256 48 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.256 48 G C 0.004 174.834 174.900 -0.116 0.000 0.977 48 G CA 0.159 45.200 45.100 -0.099 0.000 0.652 48 G HN 0.690 nan 8.290 nan 0.000 0.531 49 K N -0.125 120.206 120.400 -0.113 0.000 2.295 49 K HA 0.564 4.884 4.320 -0.000 0.000 0.270 49 K C 0.248 176.776 176.600 -0.120 0.000 1.011 49 K CA 0.014 56.232 56.287 -0.115 0.000 0.953 49 K CB 0.895 33.338 32.500 -0.096 0.000 0.956 49 K HN 0.266 nan 8.250 nan 0.000 0.477 50 I N 4.505 125.017 120.570 -0.095 0.000 2.411 50 I HA 0.240 4.410 4.170 -0.000 0.000 0.284 50 I C -0.519 175.551 176.117 -0.078 0.000 1.012 50 I CA -0.529 60.699 61.300 -0.121 0.000 1.119 50 I CB 0.852 38.808 38.000 -0.073 0.000 1.261 50 I HN 0.281 nan 8.210 nan 0.000 0.448 51 L N 5.929 127.089 121.223 -0.106 0.000 2.334 51 L HA 0.650 4.990 4.340 -0.000 0.000 0.272 51 L C -0.151 176.564 176.870 -0.258 0.000 1.020 51 L CA -0.874 53.876 54.840 -0.150 0.000 0.812 51 L CB 2.011 44.001 42.059 -0.115 0.000 1.264 51 L HN 0.577 nan 8.230 nan 0.000 0.439 52 R N 1.358 121.612 120.500 -0.409 0.000 2.513 52 R HA 0.673 5.013 4.340 -0.000 0.000 0.301 52 R C -1.841 174.219 176.300 -0.399 0.000 0.968 52 R CA -0.447 55.258 56.100 -0.658 0.000 0.872 52 R CB 1.996 31.607 30.300 -1.148 0.000 1.177 52 R HN 0.459 nan 8.270 nan 0.000 0.444 53 V N 3.877 123.589 119.914 -0.337 0.000 2.495 53 V HA 0.266 4.386 4.120 -0.000 0.000 0.298 53 V C -0.178 175.767 176.094 -0.249 0.000 1.031 53 V CA -1.054 61.106 62.300 -0.233 0.000 0.871 53 V CB 1.714 33.435 31.823 -0.171 0.000 0.988 53 V HN 0.795 nan 8.190 nan 0.000 0.432 54 N N 5.684 124.274 118.700 -0.184 0.000 2.420 54 N HA 0.212 4.952 4.740 -0.000 0.000 0.262 54 N C -1.643 173.793 175.510 -0.124 0.000 1.144 54 N CA -1.178 51.776 53.050 -0.159 0.000 0.952 54 N CB 1.431 39.857 38.487 -0.102 0.000 1.081 54 N HN 0.348 nan 8.380 nan 0.000 0.480 55 P HA -0.203 nan 4.420 nan 0.000 0.219 55 P C 0.709 178.066 177.300 0.094 0.000 1.146 55 P CA 1.031 64.095 63.100 -0.059 0.000 0.808 55 P CB 0.224 31.893 31.700 -0.052 0.000 0.779 56 E N 0.111 120.348 120.200 0.063 0.000 2.042 56 E HA -0.092 4.258 4.350 -0.000 0.000 0.189 56 E C 1.816 178.442 176.600 0.044 0.000 0.974 56 E CA 1.728 58.174 56.400 0.077 0.000 0.806 56 E CB -0.117 29.622 29.700 0.064 0.000 0.769 56 E HN 0.260 nan 8.360 nan 0.000 0.451 57 S N -1.326 114.382 115.700 0.013 0.000 2.486 57 S HA 0.223 4.693 4.470 -0.000 0.000 0.220 57 S C 1.599 176.195 174.600 -0.007 0.000 1.011 57 S CA 0.798 58.999 58.200 0.002 0.000 0.921 57 S CB 0.564 63.757 63.200 -0.010 0.000 0.785 57 S HN 0.508 nan 8.310 nan 0.000 0.517 58 G N 1.694 110.483 108.800 -0.018 0.000 2.157 58 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.248 58 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.248 58 G C 0.190 175.062 174.900 -0.047 0.000 0.979 58 G CA 0.257 45.341 45.100 -0.027 0.000 0.650 58 G HN 1.407 nan 8.290 nan 0.000 0.529 59 S N -1.008 114.660 115.700 -0.053 0.000 2.572 59 S HA 0.657 5.127 4.470 -0.000 0.000 0.279 59 S C 0.208 174.754 174.600 -0.089 0.000 1.341 59 S CA 0.105 58.268 58.200 -0.062 0.000 1.043 59 S CB 2.523 65.690 63.200 -0.055 0.000 0.887 59 S HN 1.733 nan 8.310 nan 0.000 0.516 60 V N 1.587 121.448 119.914 -0.089 0.000 2.925 60 V HA 0.782 4.902 4.120 -0.000 0.000 0.311 60 V C -1.094 174.934 176.094 -0.110 0.000 1.104 60 V CA -0.875 61.356 62.300 -0.115 0.000 0.954 60 V CB 2.150 33.913 31.823 -0.099 0.000 1.022 60 V HN 1.144 nan 8.190 nan 0.000 0.427 61 K N 2.626 122.941 120.400 -0.142 0.000 2.464 61 K HA 0.600 4.920 4.320 -0.000 0.000 0.253 61 K C -1.006 175.517 176.600 -0.129 0.000 0.933 61 K CA -0.510 55.705 56.287 -0.120 0.000 0.801 61 K CB 2.259 34.687 32.500 -0.120 0.000 1.271 61 K HN 0.719 nan 8.250 nan 0.000 0.430 62 T N 2.997 117.500 114.554 -0.085 0.000 2.723 62 T HA 0.086 4.436 4.350 -0.000 0.000 0.297 62 T C 1.242 175.923 174.700 -0.032 0.000 0.925 62 T CA -0.489 61.569 62.100 -0.070 0.000 1.030 62 T CB 0.955 69.788 68.868 -0.059 0.000 0.905 62 T HN 0.383 nan 8.240 nan 0.000 0.502 63 V N 3.254 123.154 119.914 -0.024 0.000 2.379 63 V HA 0.168 4.288 4.120 -0.000 0.000 0.245 63 V C 0.358 176.590 176.094 0.231 0.000 1.044 63 V CA 1.144 63.492 62.300 0.080 0.000 1.036 63 V CB -0.416 31.447 31.823 0.066 0.000 0.664 63 V HN 0.795 nan 8.190 nan 0.000 0.453 64 F N -0.880 119.053 119.950 -0.027 0.000 2.719 64 F HA 0.527 5.054 4.527 -0.000 0.000 0.309 64 F C -0.969 174.784 175.800 -0.078 0.000 1.138 64 F CA -1.164 56.806 58.000 -0.050 0.000 0.943 64 F CB 1.766 40.717 39.000 -0.081 0.000 1.304 64 F HN -0.118 nan 8.300 nan 0.000 0.445 65 Q N 3.809 123.155 119.800 -0.757 0.000 2.320 65 Q HA 0.584 4.924 4.340 -0.000 0.000 0.268 65 Q C -1.644 173.815 176.000 -0.901 0.000 1.023 65 Q CA -0.783 54.671 55.803 -0.582 0.000 0.744 65 Q CB 1.782 30.310 28.738 -0.349 0.000 1.246 65 Q HN 0.587 nan 8.270 nan 0.000 0.462 66 V N 6.917 126.557 119.914 -0.455 0.000 2.450 66 V HA 0.123 4.243 4.120 -0.000 0.000 0.281 66 V C -1.949 174.122 176.094 -0.038 0.000 1.019 66 V CA -0.881 61.339 62.300 -0.134 0.000 1.062 66 V CB -0.053 31.884 31.823 0.189 0.000 0.979 66 V HN 0.748 nan 8.190 nan 0.000 0.477 67 P HA 0.155 nan 4.420 nan 0.000 0.271 67 P C 0.343 177.774 177.300 0.218 0.000 1.218 67 P CA -0.166 62.969 63.100 0.059 0.000 0.780 67 P CB 0.292 32.031 31.700 0.065 0.000 0.901 68 E N -0.984 119.305 120.200 0.148 0.000 2.971 68 E HA -0.170 4.179 4.350 -0.000 0.000 0.278 68 E C -0.005 176.721 176.600 0.210 0.000 1.009 68 E CA 0.063 56.580 56.400 0.195 0.000 0.862 68 E CB -1.095 28.750 29.700 0.241 0.000 1.436 68 E HN 0.385 nan 8.360 nan 0.000 0.434 69 I N 1.575 122.178 120.570 0.055 0.000 2.710 69 I HA -0.020 4.150 4.170 -0.000 0.000 0.286 69 I C 0.826 176.854 176.117 -0.148 0.000 1.181 69 I CA 0.601 61.764 61.300 -0.228 0.000 1.430 69 I CB 0.604 38.482 38.000 -0.203 0.000 1.367 69 I HN -0.167 nan 8.210 nan 0.000 0.577 70 V N 6.915 126.710 119.914 -0.200 0.000 2.435 70 V HA 0.405 4.525 4.120 -0.000 0.000 0.290 70 V C -0.025 176.007 176.094 -0.102 0.000 1.030 70 V CA -0.723 61.518 62.300 -0.097 0.000 0.881 70 V CB 1.762 33.555 31.823 -0.050 0.000 0.983 70 V HN 0.868 nan 8.190 nan 0.000 0.445 71 N N 2.363 121.024 118.700 -0.064 0.000 2.264 71 N HA 0.369 5.109 4.740 -0.000 0.000 0.288 71 N C -1.675 173.819 175.510 -0.027 0.000 1.094 71 N CA -0.605 52.413 53.050 -0.055 0.000 0.817 71 N CB 2.242 40.690 38.487 -0.065 0.000 1.604 71 N HN 0.612 nan 8.380 nan 0.000 0.473 72 D N 2.199 122.590 120.400 -0.015 0.000 2.193 72 D HA 0.275 4.915 4.640 -0.000 0.000 0.244 72 D C 0.678 176.975 176.300 -0.005 0.000 1.064 72 D CA -0.289 53.709 54.000 -0.003 0.000 0.845 72 D CB 1.937 42.745 40.800 0.013 0.000 1.148 72 D HN 0.714 nan 8.370 nan 0.000 0.464 73 A N 2.799 125.615 122.820 -0.007 0.000 1.978 73 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 73 A C 1.318 178.900 177.584 -0.004 0.000 1.170 73 A CA 1.471 53.503 52.037 -0.008 0.000 0.636 73 A CB -0.137 18.858 19.000 -0.009 0.000 0.810 73 A HN 0.598 nan 8.150 nan 0.000 0.448 74 D N -1.321 119.078 120.400 -0.001 0.000 2.340 74 D HA 0.285 4.924 4.640 -0.000 0.000 0.217 74 D C 0.719 177.026 176.300 0.011 0.000 1.081 74 D CA 0.656 54.656 54.000 0.000 0.000 0.842 74 D CB -0.361 40.435 40.800 -0.007 0.000 0.934 74 D HN 0.303 nan 8.370 nan 0.000 0.511 75 G N -0.417 108.393 108.800 0.015 0.000 2.735 75 G HA2 0.359 4.319 3.960 -0.000 0.000 0.301 75 G HA3 0.359 4.319 3.960 -0.000 0.000 0.301 75 G C 0.078 174.990 174.900 0.021 0.000 1.279 75 G CA -0.482 44.635 45.100 0.028 0.000 1.019 75 G HN -0.120 nan 8.290 nan 0.000 0.497 76 Q N -0.143 119.675 119.800 0.030 0.000 2.198 76 Q HA 0.115 4.454 4.340 -0.000 0.000 0.209 76 Q C 0.393 176.380 176.000 -0.021 0.000 0.848 76 Q CA -0.352 55.465 55.803 0.022 0.000 0.974 76 Q CB 0.207 28.982 28.738 0.061 0.000 1.115 76 Q HN 0.690 nan 8.270 nan 0.000 0.494 77 N N -0.133 118.551 118.700 -0.026 0.000 2.447 77 N HA 0.625 5.365 4.740 -0.000 0.000 0.271 77 N C 0.703 176.151 175.510 -0.102 0.000 1.226 77 N CA 0.287 53.303 53.050 -0.055 0.000 0.980 77 N CB 0.971 39.440 38.487 -0.031 0.000 1.206 77 N HN 0.044 nan 8.380 nan 0.000 0.558 78 G N -1.468 107.247 108.800 -0.141 0.000 2.225 78 G HA2 0.061 4.021 3.960 -0.000 0.000 0.203 78 G HA3 0.061 4.021 3.960 -0.000 0.000 0.203 78 G C -1.726 173.046 174.900 -0.213 0.000 1.335 78 G CA -0.338 44.653 45.100 -0.182 0.000 1.183 78 G HN 0.766 nan 8.290 nan 0.000 0.488 79 L N 1.848 122.960 121.223 -0.186 0.000 2.281 79 L HA 0.769 5.109 4.340 -0.000 0.000 0.285 79 L C 0.635 177.424 176.870 -0.135 0.000 1.074 79 L CA 0.076 54.838 54.840 -0.131 0.000 0.817 79 L CB 0.441 42.443 42.059 -0.094 0.000 1.168 79 L HN 0.631 nan 8.230 nan 0.000 0.434 80 L N 3.584 124.784 121.223 -0.038 0.000 3.260 80 L HA 0.499 4.839 4.340 -0.000 0.000 0.171 80 L C 1.155 178.151 176.870 0.209 0.000 1.315 80 L CA 0.122 54.956 54.840 -0.011 0.000 0.886 80 L CB -0.834 41.244 42.059 0.031 0.000 1.431 80 L HN 0.715 nan 8.230 nan 0.000 0.583 81 G N 0.112 109.093 108.800 0.302 0.000 2.432 81 G HA2 0.258 4.218 3.960 -0.000 0.000 0.239 81 G HA3 0.258 4.218 3.960 -0.000 0.000 0.239 81 G C -1.372 173.763 174.900 0.392 0.000 1.291 81 G CA 0.305 45.632 45.100 0.378 0.000 0.863 81 G HN 0.104 nan 8.290 nan 0.000 0.560 82 F N 1.612 121.654 119.950 0.154 0.000 2.651 82 F HA 0.636 5.162 4.527 -0.000 0.000 0.329 82 F C -0.542 175.271 175.800 0.022 0.000 1.186 82 F CA -0.974 57.068 58.000 0.070 0.000 1.046 82 F CB 1.299 40.328 39.000 0.049 0.000 1.296 82 F HN 0.909 nan 8.300 nan 0.000 0.497 83 A N 4.729 127.373 122.820 -0.292 0.000 2.604 83 A HA 0.774 5.094 4.320 -0.000 0.000 0.295 83 A C -2.165 175.185 177.584 -0.390 0.000 1.067 83 A CA -0.560 51.262 52.037 -0.358 0.000 0.683 83 A CB 0.929 19.920 19.000 -0.016 0.000 1.281 83 A HN 0.530 nan 8.150 nan 0.000 0.407 84 F N 0.322 120.139 119.950 -0.222 0.000 2.399 84 F HA 0.465 4.991 4.527 -0.000 0.000 0.328 84 F C 0.895 176.822 175.800 0.212 0.000 1.084 84 F CA 0.019 57.964 58.000 -0.092 0.000 1.053 84 F CB 1.155 39.890 39.000 -0.442 0.000 1.209 84 F HN 0.780 nan 8.300 nan 0.000 0.502 85 H N 4.334 123.767 119.070 0.606 0.000 2.928 85 H HA 0.069 4.625 4.556 -0.000 0.000 0.338 85 H C -1.512 174.008 175.328 0.320 0.000 1.047 85 H CA -1.039 55.316 56.048 0.511 0.000 1.435 85 H CB 1.022 31.143 29.762 0.599 0.000 1.428 85 H HN 0.232 nan 8.280 nan 0.000 0.590 86 P HA -0.137 nan 4.420 nan 0.000 0.222 86 P C 0.072 177.497 177.300 0.208 0.000 1.147 86 P CA 1.208 64.366 63.100 0.097 0.000 0.790 86 P CB 0.344 32.015 31.700 -0.048 0.000 0.780 87 D N -1.176 119.490 120.400 0.443 0.000 2.863 87 D HA 0.077 4.717 4.640 -0.000 0.000 0.323 87 D C 0.690 177.141 176.300 0.252 0.000 1.286 87 D CA -0.987 53.190 54.000 0.296 0.000 0.921 87 D CB -0.804 40.139 40.800 0.239 0.000 1.024 87 D HN -0.203 nan 8.370 nan 0.000 0.505 88 F N 1.631 121.635 119.950 0.089 0.000 2.171 88 F HA -0.052 4.475 4.527 -0.000 0.000 0.300 88 F C 1.880 177.643 175.800 -0.062 0.000 1.090 88 F CA 1.321 59.323 58.000 0.005 0.000 1.293 88 F CB 0.239 39.206 39.000 -0.055 0.000 1.013 88 F HN 0.080 nan 8.300 nan 0.000 0.486 89 K N -0.120 120.307 120.400 0.046 0.000 2.113 89 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 89 K C 1.368 177.886 176.600 -0.137 0.000 1.047 89 K CA 1.877 58.143 56.287 -0.036 0.000 0.928 89 K CB -0.225 32.288 32.500 0.023 0.000 0.716 89 K HN 0.204 nan 8.250 nan 0.000 0.446 90 N N -0.406 118.214 118.700 -0.134 0.000 2.254 90 N HA 0.052 4.792 4.740 -0.000 0.000 0.190 90 N C -0.822 174.527 175.510 -0.268 0.000 1.107 90 N CA 0.235 53.192 53.050 -0.154 0.000 0.869 90 N CB 0.710 39.154 38.487 -0.071 0.000 0.983 90 N HN 0.071 nan 8.380 nan 0.000 0.487 91 N N 0.478 118.923 118.700 -0.425 0.000 2.725 91 N HA 0.145 4.885 4.740 -0.000 0.000 0.248 91 N C -2.859 172.037 175.510 -1.024 0.000 1.402 91 N CA -0.660 51.969 53.050 -0.702 0.000 0.766 91 N CB 2.138 40.122 38.487 -0.839 0.000 1.223 91 N HN 0.042 nan 8.380 nan 0.000 0.515 92 P HA 0.088 nan 4.420 nan 0.000 0.231 92 P C -1.015 175.723 177.300 -0.937 0.000 1.756 92 P CA 0.223 62.438 63.100 -1.476 0.000 0.990 92 P CB -0.825 30.302 31.700 -0.955 0.000 1.973 93 Y N 0.467 120.726 120.300 -0.069 0.000 2.409 93 Y HA 0.542 5.091 4.550 -0.000 0.000 0.339 93 Y C 0.899 176.909 175.900 0.183 0.000 1.033 93 Y CA -1.328 56.784 58.100 0.021 0.000 1.094 93 Y CB 1.958 40.328 38.460 -0.150 0.000 1.210 93 Y HN -0.062 nan 8.280 nan 0.000 0.456 94 I N 3.069 123.705 120.570 0.110 0.000 2.433 94 I HA 0.308 4.478 4.170 -0.000 0.000 0.292 94 I C -1.329 174.680 176.117 -0.179 0.000 1.001 94 I CA -0.874 60.418 61.300 -0.014 0.000 1.119 94 I CB 1.344 39.366 38.000 0.037 0.000 1.289 94 I HN 0.509 nan 8.210 nan 0.000 0.438 95 Y N 6.680 127.068 120.300 0.147 0.000 2.352 95 Y HA 0.641 5.191 4.550 -0.000 0.000 0.339 95 Y C 0.010 176.027 175.900 0.195 0.000 0.992 95 Y CA -0.919 57.271 58.100 0.150 0.000 1.100 95 Y CB 1.465 39.977 38.460 0.087 0.000 1.192 95 Y HN 0.390 nan 8.280 nan 0.000 0.458 96 I N -0.606 120.169 120.570 0.341 0.000 3.145 96 I HA 0.926 5.096 4.170 -0.000 0.000 0.313 96 I C -0.500 175.762 176.117 0.242 0.000 1.122 96 I CA -1.003 60.494 61.300 0.329 0.000 0.987 96 I CB 2.406 40.622 38.000 0.360 0.000 1.236 96 I HN 0.408 nan 8.210 nan 0.000 0.453 97 S N 1.121 116.959 115.700 0.230 0.000 2.568 97 S HA 1.009 5.479 4.470 -0.000 0.000 0.293 97 S C -0.476 174.230 174.600 0.176 0.000 1.089 97 S CA -0.150 58.144 58.200 0.157 0.000 0.945 97 S CB 1.441 64.687 63.200 0.076 0.000 1.077 97 S HN 1.580 nan 8.310 nan 0.000 0.485 98 G N 0.443 109.340 108.800 0.161 0.000 2.677 98 G HA2 0.554 4.514 3.960 -0.000 0.000 0.291 98 G HA3 0.554 4.514 3.960 -0.000 0.000 0.291 98 G C -1.272 173.440 174.900 -0.313 0.000 1.435 98 G CA -0.699 44.314 45.100 -0.145 0.000 0.826 98 G HN 0.752 nan 8.290 nan 0.000 0.491 99 T N 1.271 115.543 114.554 -0.469 0.000 2.749 99 T HA 0.570 4.919 4.350 -0.000 0.000 0.295 99 T C -0.895 173.460 174.700 -0.576 0.000 0.936 99 T CA 0.470 62.377 62.100 -0.321 0.000 1.060 99 T CB -0.045 68.705 68.868 -0.195 0.000 0.904 99 T HN 0.257 nan 8.240 nan 0.000 0.500 100 F N 1.133 121.108 119.950 0.041 0.000 2.603 100 F HA 0.488 5.015 4.527 -0.000 0.000 0.317 100 F C 0.485 176.306 175.800 0.035 0.000 1.066 100 F CA -1.496 56.526 58.000 0.038 0.000 0.941 100 F CB 1.621 40.646 39.000 0.041 0.000 1.291 100 F HN 0.285 nan 8.300 nan 0.000 0.472 101 K N 1.482 122.016 120.400 0.222 0.000 2.485 101 K HA -0.005 4.315 4.320 -0.000 0.000 0.277 101 K C -0.462 176.215 176.600 0.128 0.000 0.990 101 K CA -0.086 56.281 56.287 0.134 0.000 0.994 101 K CB 0.345 32.907 32.500 0.102 0.000 0.906 101 K HN 0.617 nan 8.250 nan 0.000 0.488 102 N N 5.179 123.935 118.700 0.094 0.000 2.485 102 N HA 0.178 4.917 4.740 -0.000 0.000 0.243 102 N C -1.924 173.618 175.510 0.053 0.000 0.987 102 N CA -2.285 50.811 53.050 0.076 0.000 0.940 102 N CB 1.278 39.808 38.487 0.071 0.000 1.122 102 N HN 0.402 nan 8.380 nan 0.000 0.509 103 P HA -0.090 nan 4.420 nan 0.000 0.225 103 P C -0.189 177.124 177.300 0.022 0.000 1.148 103 P CA 1.046 64.164 63.100 0.030 0.000 0.779 103 P CB 0.573 32.286 31.700 0.022 0.000 0.780 112 N N 1.212 119.953 118.700 0.067 0.000 2.471 112 N HA 0.483 5.223 4.740 -0.000 0.000 0.288 112 N C -0.227 175.336 175.510 0.088 0.000 1.220 112 N CA -0.207 52.889 53.050 0.077 0.000 0.893 112 N CB 1.717 40.240 38.487 0.059 0.000 1.256 112 N HN 0.382 nan 8.380 nan 0.000 0.534 113 Q N -1.330 118.539 119.800 0.116 0.000 2.528 113 Q HA 0.630 4.970 4.340 -0.000 0.000 0.289 113 Q C -1.257 174.836 176.000 0.154 0.000 1.091 113 Q CA -0.828 55.053 55.803 0.131 0.000 0.797 113 Q CB 1.228 30.049 28.738 0.138 0.000 1.466 113 Q HN 0.293 nan 8.270 nan 0.000 0.436 114 T N 1.474 116.120 114.554 0.153 0.000 2.794 114 T HA 0.609 4.959 4.350 -0.000 0.000 0.280 114 T C -0.414 174.388 174.700 0.169 0.000 0.987 114 T CA -0.485 61.711 62.100 0.160 0.000 0.993 114 T CB 0.435 69.391 68.868 0.147 0.000 0.939 114 T HN 0.405 nan 8.240 nan 0.000 0.449 115 I N 3.256 123.974 120.570 0.246 0.000 2.465 115 I HA 0.450 4.620 4.170 -0.000 0.000 0.291 115 I C -0.465 175.698 176.117 0.077 0.000 1.014 115 I CA -0.939 60.454 61.300 0.155 0.000 1.093 115 I CB 1.974 40.065 38.000 0.152 0.000 1.267 115 I HN 0.460 nan 8.210 nan 0.000 0.431 116 I N 6.276 126.803 120.570 -0.073 0.000 2.325 116 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 116 I C 0.097 176.200 176.117 -0.025 0.000 1.019 116 I CA -0.213 61.019 61.300 -0.113 0.000 1.302 116 I CB 0.889 38.726 38.000 -0.272 0.000 1.401 116 I HN 0.531 nan 8.210 nan 0.000 0.485 117 R N 6.523 127.050 120.500 0.045 0.000 2.686 117 R HA 0.541 4.881 4.340 -0.000 0.000 0.283 117 R C -0.979 175.315 176.300 -0.010 0.000 0.978 117 R CA -0.843 55.243 56.100 -0.023 0.000 0.897 117 R CB 2.007 32.277 30.300 -0.049 0.000 1.192 117 R HN 0.591 nan 8.270 nan 0.000 0.457 118 R N 2.921 123.329 120.500 -0.154 0.000 2.474 118 R HA 0.321 4.661 4.340 -0.000 0.000 0.295 118 R C -1.434 174.647 176.300 -0.365 0.000 0.980 118 R CA -0.288 55.648 56.100 -0.272 0.000 0.934 118 R CB 0.889 30.999 30.300 -0.317 0.000 1.101 118 R HN 0.562 nan 8.270 nan 0.000 0.469 119 Y N 0.102 120.316 120.300 -0.143 0.000 2.562 119 Y HA 0.320 4.870 4.550 -0.000 0.000 0.343 119 Y C -0.024 175.894 175.900 0.031 0.000 1.025 119 Y CA -0.559 57.495 58.100 -0.076 0.000 1.082 119 Y CB 2.746 41.134 38.460 -0.120 0.000 1.264 119 Y HN 0.465 nan 8.280 nan 0.000 0.478 120 T N 2.050 116.734 114.554 0.218 0.000 2.771 120 T HA 0.172 4.522 4.350 -0.000 0.000 0.281 120 T C -1.326 173.453 174.700 0.131 0.000 0.982 120 T CA -0.475 61.733 62.100 0.181 0.000 0.978 120 T CB 0.163 69.107 68.868 0.126 0.000 0.930 120 T HN 0.377 nan 8.240 nan 0.000 0.447 121 Y N 4.019 124.319 120.300 0.000 0.000 2.335 121 Y HA 0.343 4.893 4.550 0.000 0.000 0.331 121 Y C 0.295 176.195 175.900 -0.001 0.000 1.094 121 Y CA -0.916 57.230 58.100 0.077 0.000 1.253 121 Y CB 0.533 39.185 38.460 0.319 0.000 1.203 121 Y HN 0.501 nan 8.280 nan 0.000 0.508 122 N N 5.632 123.922 118.700 -0.684 0.000 2.501 122 N HA 0.090 4.829 4.740 -0.000 0.000 0.245 122 N C 0.489 175.503 175.510 -0.827 0.000 0.974 122 N CA -0.292 52.429 53.050 -0.548 0.000 0.941 122 N CB 1.290 39.610 38.487 -0.278 0.000 1.122 122 N HN 0.795 nan 8.380 nan 0.000 0.507 123 K N 2.232 122.278 120.400 -0.590 0.000 2.148 123 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 123 K C 1.579 178.107 176.600 -0.120 0.000 1.050 123 K CA 1.862 57.990 56.287 -0.265 0.000 0.942 123 K CB -0.113 32.429 32.500 0.070 0.000 0.724 123 K HN 0.482 nan 8.250 nan 0.000 0.446 124 S N -1.162 114.463 115.700 -0.125 0.000 2.406 124 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 124 S C 1.792 176.357 174.600 -0.059 0.000 1.020 124 S CA 1.258 59.419 58.200 -0.065 0.000 0.965 124 S CB -0.651 62.514 63.200 -0.058 0.000 0.798 124 S HN 0.493 nan 8.310 nan 0.000 0.488 125 T N -2.470 112.028 114.554 -0.093 0.000 3.054 125 T HA 0.215 4.565 4.350 -0.000 0.000 0.255 125 T C 0.199 174.873 174.700 -0.043 0.000 1.035 125 T CA 0.389 62.456 62.100 -0.055 0.000 0.941 125 T CB -0.445 68.394 68.868 -0.048 0.000 1.026 125 T HN 0.302 nan 8.240 nan 0.000 0.533 126 D N 0.841 121.185 120.400 -0.093 0.000 2.735 126 D HA -0.149 4.491 4.640 -0.000 0.000 0.235 126 D C -0.247 176.105 176.300 0.086 0.000 1.175 126 D CA 1.376 55.384 54.000 0.013 0.000 0.683 126 D CB -1.391 39.477 40.800 0.113 0.000 1.008 126 D HN 0.599 nan 8.370 nan 0.000 0.416 127 T N -0.448 114.094 114.554 -0.021 0.000 2.731 127 T HA 0.635 4.985 4.350 -0.000 0.000 0.300 127 T C -1.440 173.254 174.700 -0.011 0.000 1.283 127 T CA -0.806 61.348 62.100 0.090 0.000 1.005 127 T CB 0.625 69.559 68.868 0.110 0.000 1.420 127 T HN 0.033 nan 8.240 nan 0.000 0.503 128 L N 2.689 123.776 121.223 -0.227 0.000 2.322 128 L HA 0.705 5.045 4.340 -0.000 0.000 0.279 128 L C 0.275 176.940 176.870 -0.342 0.000 1.036 128 L CA -0.128 54.443 54.840 -0.449 0.000 0.807 128 L CB 1.461 42.807 42.059 -1.189 0.000 1.226 128 L HN 0.822 nan 8.230 nan 0.000 0.433 129 E N 0.805 120.982 120.200 -0.038 0.000 2.460 129 E HA 0.445 4.795 4.350 -0.000 0.000 0.277 129 E C -1.287 175.369 176.600 0.093 0.000 1.010 129 E CA -1.111 55.327 56.400 0.063 0.000 0.838 129 E CB 1.038 30.752 29.700 0.024 0.000 1.448 129 E HN 0.302 nan 8.360 nan 0.000 0.462 130 K N 0.132 120.559 120.400 0.045 0.000 3.653 130 K HA -0.094 4.226 4.320 -0.000 0.000 0.275 130 K C -2.336 174.190 176.600 -0.123 0.000 0.962 130 K CA 0.491 56.768 56.287 -0.017 0.000 0.773 130 K CB -1.641 30.858 32.500 -0.002 0.000 1.463 130 K HN 0.479 nan 8.250 nan 0.000 0.450 131 P HA 0.074 nan 4.420 nan 0.000 0.267 131 P C -0.214 176.883 177.300 -0.338 0.000 1.205 131 P CA -0.003 62.766 63.100 -0.552 0.000 0.765 131 P CB 0.982 32.383 31.700 -0.500 0.000 0.828 132 V N 3.724 123.429 119.914 -0.348 0.000 2.483 132 V HA 0.165 4.285 4.120 -0.000 0.000 0.297 132 V C -0.203 175.774 176.094 -0.194 0.000 1.027 132 V CA -0.580 61.590 62.300 -0.215 0.000 0.855 132 V CB 1.717 33.438 31.823 -0.170 0.000 0.995 132 V HN 0.390 nan 8.190 nan 0.000 0.424 133 D N 4.488 124.796 120.400 -0.154 0.000 2.338 133 D HA 0.286 4.926 4.640 -0.000 0.000 0.255 133 D C 1.032 177.286 176.300 -0.077 0.000 1.237 133 D CA 0.059 53.985 54.000 -0.123 0.000 0.883 133 D CB 1.564 42.294 40.800 -0.116 0.000 1.087 133 D HN 0.370 nan 8.370 nan 0.000 0.485 134 L N 1.749 122.935 121.223 -0.063 0.000 2.095 134 L HA 0.071 4.411 4.340 -0.000 0.000 0.204 134 L C 0.600 177.435 176.870 -0.058 0.000 1.080 134 L CA 0.603 55.417 54.840 -0.043 0.000 0.759 134 L CB -0.054 41.993 42.059 -0.019 0.000 0.914 134 L HN 0.235 nan 8.230 nan 0.000 0.439 135 L N -0.031 121.138 121.223 -0.090 0.000 2.528 135 L HA 0.709 5.049 4.340 -0.000 0.000 0.267 135 L C -0.659 176.175 176.870 -0.060 0.000 0.961 135 L CA -0.255 54.511 54.840 -0.124 0.000 0.866 135 L CB 1.331 43.205 42.059 -0.308 0.000 1.248 135 L HN -0.044 nan 8.230 nan 0.000 0.404 136 A N 2.826 125.670 122.820 0.041 0.000 2.347 136 A HA 0.829 5.149 4.320 -0.000 0.000 0.301 136 A C 0.926 178.621 177.584 0.185 0.000 1.163 136 A CA -0.126 51.959 52.037 0.079 0.000 0.860 136 A CB 1.037 20.062 19.000 0.043 0.000 1.367 136 A HN 1.963 nan 8.150 nan 0.000 0.461 137 G N -1.241 107.651 108.800 0.154 0.000 2.153 137 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.252 137 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.252 137 G C 0.018 175.058 174.900 0.233 0.000 0.994 137 G CA 0.498 45.697 45.100 0.165 0.000 0.698 137 G HN 0.741 nan 8.290 nan 0.000 0.521 138 L N 0.497 121.843 121.223 0.205 0.000 2.417 138 L HA 0.360 4.700 4.340 -0.000 0.000 0.268 138 L C -1.436 175.538 176.870 0.173 0.000 1.158 138 L CA -2.104 52.858 54.840 0.204 0.000 0.819 138 L CB 0.494 42.643 42.059 0.151 0.000 1.112 138 L HN -0.104 nan 8.230 nan 0.000 0.458 139 P HA -0.026 nan 4.420 nan 0.000 0.267 139 P C -0.809 176.555 177.300 0.108 0.000 1.201 139 P CA 0.216 63.396 63.100 0.134 0.000 0.775 139 P CB 0.706 32.488 31.700 0.137 0.000 0.854 140 S N 0.559 116.300 115.700 0.068 0.000 2.541 140 S HA 0.743 5.213 4.470 -0.000 0.000 0.271 140 S C -1.060 173.538 174.600 -0.004 0.000 1.133 140 S CA -0.167 58.060 58.200 0.045 0.000 0.876 140 S CB 0.699 63.934 63.200 0.058 0.000 1.105 140 S HN 0.592 nan 8.310 nan 0.000 0.470 141 S N 3.008 118.693 115.700 -0.026 0.000 2.703 141 S HA 0.496 4.966 4.470 -0.000 0.000 0.273 141 S C -0.302 174.316 174.600 0.030 0.000 1.178 141 S CA -0.867 57.297 58.200 -0.061 0.000 0.838 141 S CB 0.750 63.714 63.200 -0.393 0.000 1.178 141 S HN 0.651 nan 8.310 nan 0.000 0.494 142 K N 0.007 120.502 120.400 0.158 0.000 2.459 142 K HA 0.242 4.562 4.320 -0.000 0.000 0.193 142 K C -0.717 175.953 176.600 0.117 0.000 1.030 142 K CA 0.572 56.946 56.287 0.146 0.000 1.026 142 K CB -0.149 32.459 32.500 0.179 0.000 0.809 142 K HN 0.447 nan 8.250 nan 0.000 0.504 143 D N -0.278 120.179 120.400 0.094 0.000 2.527 143 D HA 0.195 4.835 4.640 -0.000 0.000 0.233 143 D C -0.773 175.542 176.300 0.026 0.000 1.063 143 D CA -0.581 53.428 54.000 0.015 0.000 0.880 143 D CB 0.881 41.637 40.800 -0.074 0.000 1.457 143 D HN 0.090 nan 8.370 nan 0.000 0.475 144 H N 0.642 119.728 119.070 0.027 0.000 2.506 144 H HA -0.156 4.400 4.556 -0.000 0.000 0.323 144 H C 0.557 175.873 175.328 -0.020 0.000 1.076 144 H CA -0.174 55.868 56.048 -0.010 0.000 1.108 144 H CB -0.316 29.438 29.762 -0.014 0.000 1.569 144 H HN 0.244 nan 8.280 nan 0.000 0.399 145 Q N -0.141 119.718 119.800 0.098 0.000 2.250 145 Q HA -0.008 4.332 4.340 -0.000 0.000 0.200 145 Q C 1.657 177.660 176.000 0.005 0.000 0.941 145 Q CA 1.013 56.846 55.803 0.050 0.000 0.872 145 Q CB 0.566 29.326 28.738 0.037 0.000 0.965 145 Q HN 0.634 nan 8.270 nan 0.000 0.480 146 S N -0.633 115.063 115.700 -0.006 0.000 4.157 146 S HA -0.288 4.182 4.470 -0.000 0.000 0.552 146 S C 1.181 175.736 174.600 -0.074 0.000 1.867 146 S CA 2.313 60.470 58.200 -0.072 0.000 4.248 146 S CB -1.593 61.508 63.200 -0.164 0.000 0.222 146 S HN 0.826 nan 8.310 nan 0.000 0.457 147 G N 1.069 109.709 108.800 -0.266 0.000 2.137 147 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.237 147 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.237 147 G C -0.237 174.583 174.900 -0.133 0.000 1.002 147 G CA 0.923 45.868 45.100 -0.257 0.000 0.702 147 G HN 0.748 nan 8.290 nan 0.000 0.515 148 R N -0.053 120.318 120.500 -0.215 0.000 2.442 148 R HA 0.651 4.991 4.340 -0.000 0.000 0.291 148 R C 0.059 176.351 176.300 -0.013 0.000 1.069 148 R CA -0.286 55.782 56.100 -0.053 0.000 1.022 148 R CB 0.384 30.634 30.300 -0.083 0.000 0.976 148 R HN 0.418 nan 8.270 nan 0.000 0.443 149 L N 6.063 127.389 121.223 0.171 0.000 2.343 149 L HA 0.600 4.940 4.340 -0.000 0.000 0.278 149 L C -1.207 175.757 176.870 0.157 0.000 0.996 149 L CA -0.868 54.135 54.840 0.272 0.000 0.831 149 L CB 1.500 43.790 42.059 0.385 0.000 1.232 149 L HN 0.593 nan 8.230 nan 0.000 0.413 150 V N 2.515 122.519 119.914 0.150 0.000 3.040 150 V HA 0.622 4.742 4.120 -0.000 0.000 0.312 150 V C -0.681 175.499 176.094 0.145 0.000 1.115 150 V CA -0.828 61.550 62.300 0.129 0.000 0.998 150 V CB 2.255 34.166 31.823 0.146 0.000 1.042 150 V HN 0.486 nan 8.190 nan 0.000 0.433 151 I N 2.928 123.529 120.570 0.052 0.000 2.330 151 I HA 0.607 4.777 4.170 -0.000 0.000 0.289 151 I C 1.035 177.089 176.117 -0.104 0.000 1.001 151 I CA 0.120 61.397 61.300 -0.037 0.000 1.193 151 I CB 0.746 38.637 38.000 -0.181 0.000 1.345 151 I HN 1.004 nan 8.210 nan 0.000 0.461 152 G N 7.419 116.151 108.800 -0.114 0.000 2.616 152 G HA2 0.372 4.332 3.960 -0.000 0.000 0.268 152 G HA3 0.372 4.332 3.960 -0.000 0.000 0.268 152 G C -1.442 173.108 174.900 -0.582 0.000 1.213 152 G CA -0.822 43.778 45.100 -0.833 0.000 0.926 152 G HN 0.468 nan 8.290 nan 0.000 0.523 153 P HA -0.088 nan 4.420 nan 0.000 0.223 153 P C 0.640 177.802 177.300 -0.230 0.000 1.144 153 P CA 1.313 64.180 63.100 -0.390 0.000 0.783 153 P CB 0.113 31.590 31.700 -0.370 0.000 0.771 154 D N -1.053 119.229 120.400 -0.198 0.000 2.340 154 D HA -0.079 4.561 4.640 -0.000 0.000 0.220 154 D C 0.565 176.815 176.300 -0.084 0.000 1.039 154 D CA 0.064 54.011 54.000 -0.089 0.000 0.866 154 D CB -0.691 40.097 40.800 -0.019 0.000 0.913 154 D HN 0.084 nan 8.370 nan 0.000 0.523 155 Q N -0.796 118.929 119.800 -0.125 0.000 2.502 155 Q HA -0.143 4.197 4.340 -0.000 0.000 0.273 155 Q C -0.645 175.274 176.000 -0.134 0.000 1.127 155 Q CA 0.848 56.568 55.803 -0.138 0.000 0.952 155 Q CB -1.633 27.050 28.738 -0.092 0.000 1.333 155 Q HN 0.426 nan 8.270 nan 0.000 0.494 156 K N 0.528 120.864 120.400 -0.108 0.000 2.203 156 K HA 0.589 4.909 4.320 -0.000 0.000 0.251 156 K C 0.510 177.017 176.600 -0.154 0.000 0.944 156 K CA -0.904 55.283 56.287 -0.168 0.000 0.829 156 K CB 1.367 33.703 32.500 -0.273 0.000 1.125 156 K HN 0.070 nan 8.250 nan 0.000 0.430 157 I N 2.371 122.805 120.570 -0.227 0.000 2.441 157 I HA 0.089 4.259 4.170 -0.000 0.000 0.287 157 I C -0.475 175.519 176.117 -0.203 0.000 1.049 157 I CA -0.344 60.862 61.300 -0.157 0.000 1.381 157 I CB 0.218 38.104 38.000 -0.190 0.000 1.409 157 I HN 0.305 nan 8.210 nan 0.000 0.523 158 Y N 6.236 126.518 120.300 -0.030 0.000 2.328 158 Y HA 0.421 4.971 4.550 -0.000 0.000 0.337 158 Y C -0.629 175.303 175.900 0.053 0.000 0.966 158 Y CA -0.544 57.540 58.100 -0.028 0.000 1.136 158 Y CB 1.241 39.678 38.460 -0.039 0.000 1.170 158 Y HN 0.367 nan 8.280 nan 0.000 0.470 159 Y N 2.680 122.977 120.300 -0.005 0.000 2.406 159 Y HA 0.470 5.020 4.550 -0.000 0.000 0.340 159 Y C -0.399 175.471 175.900 -0.051 0.000 0.975 159 Y CA -1.222 56.865 58.100 -0.022 0.000 1.056 159 Y CB 1.569 40.001 38.460 -0.046 0.000 1.210 159 Y HN 0.625 nan 8.280 nan 0.000 0.448 160 T N 5.103 119.242 114.554 -0.691 0.000 2.767 160 T HA 0.560 4.910 4.350 -0.000 0.000 0.288 160 T C -0.723 173.574 174.700 -0.672 0.000 0.963 160 T CA -0.540 61.236 62.100 -0.540 0.000 1.019 160 T CB 0.887 69.501 68.868 -0.423 0.000 0.923 160 T HN 0.688 nan 8.240 nan 0.000 0.468 161 I N 3.318 123.703 120.570 -0.308 0.000 2.439 161 I HA 0.596 4.766 4.170 -0.000 0.000 0.283 161 I C 0.678 176.769 176.117 -0.044 0.000 1.023 161 I CA -0.576 60.656 61.300 -0.115 0.000 1.100 161 I CB 0.845 38.914 38.000 0.114 0.000 1.238 161 I HN 0.944 nan 8.210 nan 0.000 0.445 162 G N 4.343 113.120 108.800 -0.038 0.000 2.716 162 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.251 162 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.251 162 G C 0.506 175.450 174.900 0.073 0.000 1.224 162 G CA 0.170 45.270 45.100 0.000 0.000 0.891 162 G HN 0.810 nan 8.290 nan 0.000 0.561 163 D N -1.208 119.264 120.400 0.120 0.000 2.324 163 D HA -0.042 4.598 4.640 -0.000 0.000 0.235 163 D C 0.929 177.313 176.300 0.140 0.000 1.095 163 D CA 0.042 54.147 54.000 0.175 0.000 0.871 163 D CB 0.108 41.096 40.800 0.312 0.000 0.906 163 D HN 0.304 nan 8.370 nan 0.000 0.522 164 Q N -1.400 118.456 119.800 0.092 0.000 2.416 164 Q HA -0.202 4.137 4.340 -0.000 0.000 0.235 164 Q C 1.310 177.192 176.000 -0.196 0.000 0.773 164 Q CA 1.189 56.951 55.803 -0.069 0.000 1.286 164 Q CB -2.524 26.140 28.738 -0.123 0.000 1.556 164 Q HN 0.775 nan 8.270 nan 0.000 0.650 165 G N 0.153 108.925 108.800 -0.046 0.000 2.159 165 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.256 165 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.256 165 G C 0.146 175.116 174.900 0.117 0.000 0.977 165 G CA 0.406 45.405 45.100 -0.168 0.000 0.652 165 G HN 0.331 nan 8.290 nan 0.000 0.531 166 R N -0.087 120.494 120.500 0.135 0.000 2.570 166 R HA 0.302 4.642 4.340 -0.000 0.000 0.277 166 R C 1.083 177.525 176.300 0.237 0.000 1.039 166 R CA 0.576 56.789 56.100 0.190 0.000 1.065 166 R CB 0.120 30.512 30.300 0.153 0.000 0.964 166 R HN 0.383 nan 8.270 nan 0.000 0.428 167 N N 0.620 119.440 118.700 0.199 0.000 2.937 167 N HA -0.180 4.559 4.740 -0.000 0.000 0.248 167 N C -1.710 173.895 175.510 0.158 0.000 1.069 167 N CA 1.483 54.648 53.050 0.192 0.000 0.822 167 N CB -0.611 38.034 38.487 0.264 0.000 1.122 167 N HN 0.741 nan 8.380 nan 0.000 0.554 168 Q N -0.937 118.925 119.800 0.104 0.000 2.435 168 Q HA 0.755 5.095 4.340 -0.000 0.000 0.282 168 Q C 0.681 176.672 176.000 -0.015 0.000 1.020 168 Q CA -0.388 55.441 55.803 0.044 0.000 0.820 168 Q CB 1.011 29.835 28.738 0.144 0.000 1.436 168 Q HN 0.007 nan 8.270 nan 0.000 0.395 169 L N -0.479 120.702 121.223 -0.070 0.000 5.840 169 L HA -0.455 3.885 4.340 -0.000 0.000 0.053 169 L C 1.621 178.402 176.870 -0.149 0.000 2.327 169 L CA 1.545 56.331 54.840 -0.089 0.000 1.715 169 L CB -1.654 40.377 42.059 -0.046 0.000 2.706 169 L HN 1.022 nan 8.230 nan 0.000 0.957 170 A N -1.307 121.366 122.820 -0.244 0.000 2.125 170 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 170 A C 1.227 178.512 177.584 -0.498 0.000 1.156 170 A CA 2.082 53.867 52.037 -0.419 0.000 0.671 170 A CB -0.645 17.983 19.000 -0.621 0.000 0.794 170 A HN 0.554 nan 8.150 nan 0.000 0.459 171 Y N -1.556 118.738 120.300 -0.009 0.000 2.720 171 Y HA 0.287 4.837 4.550 -0.000 0.000 0.268 171 Y C 1.365 177.263 175.900 -0.004 0.000 1.142 171 Y CA -0.667 57.447 58.100 0.024 0.000 1.193 171 Y CB 0.115 38.592 38.460 0.028 0.000 1.176 171 Y HN 0.214 nan 8.280 nan 0.000 0.542 172 L N -0.052 121.149 121.223 -0.036 0.000 2.051 172 L HA -0.234 4.106 4.340 -0.000 0.000 0.214 172 L C 1.296 177.998 176.870 -0.281 0.000 1.076 172 L CA 2.186 56.859 54.840 -0.278 0.000 0.758 172 L CB -0.562 41.108 42.059 -0.649 0.000 0.890 172 L HN 0.298 nan 8.230 nan 0.000 0.433 173 F N -1.046 118.978 119.950 0.124 0.000 2.765 173 F HA 0.177 4.703 4.527 -0.000 0.000 0.302 173 F C 0.715 176.603 175.800 0.147 0.000 1.111 173 F CA -0.456 57.627 58.000 0.139 0.000 1.359 173 F CB -0.102 38.957 39.000 0.099 0.000 1.097 173 F HN -0.108 nan 8.300 nan 0.000 0.577 174 L N 3.145 124.534 121.223 0.277 0.000 2.326 174 L HA 0.297 4.637 4.340 -0.000 0.000 0.278 174 L C -2.148 174.848 176.870 0.209 0.000 1.092 174 L CA -2.148 52.834 54.840 0.237 0.000 0.810 174 L CB 0.531 42.726 42.059 0.227 0.000 1.153 174 L HN -0.242 nan 8.230 nan 0.000 0.439 175 P HA -0.006 nan 4.420 nan 0.000 0.276 175 P C -0.649 176.760 177.300 0.182 0.000 1.264 175 P CA -0.260 62.959 63.100 0.200 0.000 0.769 175 P CB 0.521 32.349 31.700 0.214 0.000 0.840 176 N N 3.676 122.457 118.700 0.135 0.000 2.412 176 N HA -0.064 4.676 4.740 -0.000 0.000 0.258 176 N C 0.724 176.213 175.510 -0.035 0.000 1.236 176 N CA 0.402 53.485 53.050 0.055 0.000 0.882 176 N CB 0.564 39.024 38.487 -0.045 0.000 1.066 176 N HN 0.352 nan 8.380 nan 0.000 0.465 177 Q N 2.264 122.060 119.800 -0.007 0.000 2.198 177 Q HA 0.138 4.478 4.340 -0.000 0.000 0.209 177 Q C 1.288 177.206 176.000 -0.136 0.000 0.848 177 Q CA -0.126 55.642 55.803 -0.057 0.000 0.974 177 Q CB 0.356 29.147 28.738 0.088 0.000 1.115 177 Q HN 0.694 nan 8.270 nan 0.000 0.494 178 A N 0.916 123.667 122.820 -0.115 0.000 1.986 178 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 178 A C 1.946 179.447 177.584 -0.137 0.000 1.171 178 A CA 1.300 53.305 52.037 -0.054 0.000 0.640 178 A CB -0.022 19.014 19.000 0.059 0.000 0.811 178 A HN 0.180 nan 8.150 nan 0.000 0.451 179 Q N -0.438 119.192 119.800 -0.283 0.000 2.424 179 Q HA 0.032 4.371 4.340 -0.000 0.000 0.204 179 Q C -0.260 175.712 176.000 -0.047 0.000 0.933 179 Q CA 0.291 55.991 55.803 -0.171 0.000 0.929 179 Q CB 0.014 28.658 28.738 -0.157 0.000 1.037 179 Q HN 0.739 nan 8.270 nan 0.000 0.511 180 H N 0.843 119.918 119.070 0.008 0.000 2.511 180 H HA 0.338 4.894 4.556 -0.000 0.000 0.346 180 H C 0.437 175.764 175.328 -0.001 0.000 1.128 180 H CA 0.097 56.155 56.048 0.016 0.000 1.342 180 H CB 0.977 30.744 29.762 0.008 0.000 1.470 180 H HN -0.011 nan 8.280 nan 0.000 0.546 181 T N -0.223 114.437 114.554 0.177 0.000 2.906 181 T HA 0.461 4.810 4.350 -0.000 0.000 0.295 181 T C -2.892 171.901 174.700 0.155 0.000 1.075 181 T CA -2.140 60.046 62.100 0.143 0.000 1.005 181 T CB 2.299 71.252 68.868 0.142 0.000 1.136 181 T HN 0.248 nan 8.240 nan 0.000 0.498 182 P HA 0.252 nan 4.420 nan 0.000 0.275 182 P C 0.306 177.694 177.300 0.146 0.000 1.228 182 P CA -0.159 63.042 63.100 0.168 0.000 0.786 182 P CB 0.482 32.311 31.700 0.216 0.000 0.927 183 T N -1.051 113.571 114.554 0.113 0.000 2.828 183 T HA 0.073 4.423 4.350 -0.000 0.000 0.290 183 T C 1.298 176.050 174.700 0.087 0.000 1.019 183 T CA -0.193 61.962 62.100 0.091 0.000 1.031 183 T CB 0.709 69.618 68.868 0.067 0.000 1.001 183 T HN 0.262 nan 8.240 nan 0.000 0.531 184 Q N 0.364 120.208 119.800 0.073 0.000 2.170 184 Q HA -0.173 4.167 4.340 -0.000 0.000 0.203 184 Q C 2.507 178.536 176.000 0.049 0.000 0.976 184 Q CA 1.930 57.772 55.803 0.065 0.000 0.858 184 Q CB -0.381 28.389 28.738 0.053 0.000 0.907 184 Q HN 0.847 nan 8.270 nan 0.000 0.433 185 Q N 0.288 120.111 119.800 0.038 0.000 2.020 185 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 185 Q C 1.658 177.665 176.000 0.012 0.000 0.982 185 Q CA 1.949 57.765 55.803 0.022 0.000 0.838 185 Q CB -0.451 28.297 28.738 0.016 0.000 0.899 185 Q HN 0.554 nan 8.270 nan 0.000 0.423 186 E N 0.394 120.607 120.200 0.021 0.000 2.058 186 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 186 E C 2.180 178.762 176.600 -0.030 0.000 0.997 186 E CA 1.340 57.739 56.400 0.000 0.000 0.801 186 E CB -0.133 29.595 29.700 0.047 0.000 0.746 186 E HN 0.261 nan 8.360 nan 0.000 0.450 187 L N 1.674 122.920 121.223 0.038 0.000 2.012 187 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 187 L C 1.549 178.451 176.870 0.054 0.000 1.073 187 L CA 1.746 56.640 54.840 0.089 0.000 0.748 187 L CB -0.474 41.678 42.059 0.155 0.000 0.891 187 L HN 0.063 nan 8.230 nan 0.000 0.431 188 N N -0.132 118.590 118.700 0.036 0.000 2.364 188 N HA -0.074 4.665 4.740 -0.000 0.000 0.183 188 N C 1.564 177.068 175.510 -0.009 0.000 1.022 188 N CA 1.221 54.286 53.050 0.025 0.000 0.883 188 N CB -0.546 37.955 38.487 0.023 0.000 0.965 188 N HN 0.500 nan 8.380 nan 0.000 0.438 189 G N -0.169 108.603 108.800 -0.048 0.000 3.189 189 G HA2 0.017 3.977 3.960 -0.000 0.000 0.225 189 G HA3 0.017 3.977 3.960 -0.000 0.000 0.225 189 G C 0.070 174.862 174.900 -0.179 0.000 1.159 189 G CA -0.342 44.707 45.100 -0.085 0.000 0.763 189 G HN 0.128 nan 8.290 nan 0.000 0.549 190 K N 0.299 120.545 120.400 -0.256 0.000 3.071 190 K HA -0.193 4.127 4.320 -0.000 0.000 0.265 190 K C -0.617 175.372 176.600 -1.019 0.000 1.060 190 K CA 0.796 56.701 56.287 -0.637 0.000 0.767 190 K CB -0.869 31.452 32.500 -0.298 0.000 1.241 190 K HN 0.447 nan 8.250 nan 0.000 0.486 191 D N 0.532 120.522 120.400 -0.683 0.000 2.428 191 D HA 0.120 4.760 4.640 -0.000 0.000 0.221 191 D C -0.148 175.879 176.300 -0.455 0.000 1.123 191 D CA -0.254 53.477 54.000 -0.449 0.000 0.869 191 D CB 0.172 40.872 40.800 -0.167 0.000 1.032 191 D HN 0.245 nan 8.370 nan 0.000 0.506 192 Y N 2.736 122.920 120.300 -0.194 0.000 2.683 192 Y HA 0.056 4.606 4.550 -0.000 0.000 0.297 192 Y C 2.092 177.876 175.900 -0.193 0.000 1.147 192 Y CA -0.619 57.185 58.100 -0.493 0.000 1.274 192 Y CB 0.032 38.138 38.460 -0.590 0.000 1.143 192 Y HN 0.584 nan 8.280 nan 0.000 0.527 193 H N -0.315 118.748 119.070 -0.012 0.000 2.456 193 H HA -0.131 4.425 4.556 -0.000 0.000 0.296 193 H C 1.591 176.998 175.328 0.133 0.000 1.079 193 H CA 1.790 57.876 56.048 0.063 0.000 1.322 193 H CB -0.331 29.454 29.762 0.038 0.000 1.388 193 H HN 0.402 nan 8.280 nan 0.000 0.538 194 T N -2.440 111.877 114.554 -0.396 0.000 3.148 194 T HA -0.019 4.330 4.350 -0.000 0.000 0.253 194 T C 1.022 175.839 174.700 0.195 0.000 1.134 194 T CA -0.207 61.773 62.100 -0.201 0.000 1.051 194 T CB -1.044 67.772 68.868 -0.086 0.000 0.959 194 T HN 0.458 nan 8.240 nan 0.000 0.525 195 Y N 2.128 122.452 120.300 0.039 0.000 2.889 195 Y HA 0.390 4.940 4.550 -0.000 0.000 0.367 195 Y C 0.434 176.372 175.900 0.064 0.000 1.197 195 Y CA -0.867 57.275 58.100 0.069 0.000 1.993 195 Y CB -0.696 37.819 38.460 0.092 0.000 2.112 195 Y HN 0.187 nan 8.280 nan 0.000 0.413 196 M N 0.127 119.833 119.600 0.177 0.000 2.327 196 M HA 0.430 4.910 4.480 -0.000 0.000 0.298 196 M C 0.443 176.802 176.300 0.099 0.000 1.065 196 M CA -0.583 54.791 55.300 0.123 0.000 0.916 196 M CB 2.280 34.943 32.600 0.104 0.000 1.630 196 M HN 0.463 nan 8.290 nan 0.000 0.442 197 G N 1.921 110.780 108.800 0.098 0.000 2.256 197 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.272 197 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.272 197 G C -0.532 174.463 174.900 0.159 0.000 1.076 197 G CA -0.118 45.059 45.100 0.129 0.000 0.882 197 G HN 0.505 nan 8.290 nan 0.000 0.497 198 K N -1.016 119.448 120.400 0.106 0.000 2.444 198 K HA 0.729 5.049 4.320 -0.000 0.000 0.252 198 K C -0.405 176.188 176.600 -0.011 0.000 0.993 198 K CA -0.962 55.394 56.287 0.114 0.000 0.847 198 K CB 2.465 34.948 32.500 -0.029 0.000 1.340 198 K HN 0.167 nan 8.250 nan 0.000 0.446 199 V N 2.819 122.742 119.914 0.015 0.000 2.347 199 V HA 0.363 4.482 4.120 -0.000 0.000 0.280 199 V C 0.050 176.177 176.094 0.055 0.000 1.021 199 V CA -0.786 61.491 62.300 -0.037 0.000 0.847 199 V CB 0.945 32.772 31.823 0.005 0.000 0.990 199 V HN 0.465 nan 8.190 nan 0.000 0.444 200 L N 5.146 126.369 121.223 -0.001 0.000 2.360 200 L HA 0.683 5.023 4.340 -0.000 0.000 0.271 200 L C 0.243 177.050 176.870 -0.104 0.000 1.057 200 L CA -0.594 54.218 54.840 -0.045 0.000 0.803 200 L CB 1.229 43.238 42.059 -0.083 0.000 1.207 200 L HN 0.539 nan 8.230 nan 0.000 0.445 201 R N 3.128 123.529 120.500 -0.165 0.000 2.483 201 R HA 0.641 4.981 4.340 -0.000 0.000 0.303 201 R C -1.718 174.451 176.300 -0.219 0.000 0.987 201 R CA -0.474 55.340 56.100 -0.476 0.000 0.881 201 R CB 1.050 30.924 30.300 -0.709 0.000 1.177 201 R HN 0.597 nan 8.270 nan 0.000 0.451 202 L N 1.684 122.782 121.223 -0.208 0.000 2.323 202 L HA 0.585 4.924 4.340 -0.000 0.000 0.265 202 L C -0.069 176.740 176.870 -0.103 0.000 1.012 202 L CA -1.528 53.293 54.840 -0.033 0.000 0.820 202 L CB 1.461 43.519 42.059 -0.001 0.000 1.334 202 L HN 0.431 nan 8.230 nan 0.000 0.427 203 N N 0.460 119.137 118.700 -0.038 0.000 2.371 203 N HA 0.219 4.959 4.740 -0.000 0.000 0.243 203 N C 1.034 176.506 175.510 -0.064 0.000 1.287 203 N CA -0.250 52.768 53.050 -0.054 0.000 0.911 203 N CB 1.174 39.650 38.487 -0.018 0.000 1.142 203 N HN 0.643 nan 8.380 nan 0.000 0.451 204 L N 0.247 121.428 121.223 -0.070 0.000 2.261 204 L HA -0.184 4.155 4.340 -0.000 0.000 0.216 204 L C 1.151 178.023 176.870 0.005 0.000 1.114 204 L CA 1.120 55.921 54.840 -0.066 0.000 0.777 204 L CB -0.350 41.700 42.059 -0.015 0.000 0.910 204 L HN 0.584 nan 8.230 nan 0.000 0.440 205 D N -1.275 119.125 120.400 0.000 0.000 2.340 205 D HA 0.072 4.712 4.640 -0.000 0.000 0.217 205 D C 1.413 177.720 176.300 0.011 0.000 1.081 205 D CA 0.705 54.707 54.000 0.004 0.000 0.842 205 D CB 0.432 41.231 40.800 -0.002 0.000 0.934 205 D HN 0.211 nan 8.370 nan 0.000 0.511 206 G N 0.262 109.069 108.800 0.011 0.000 2.217 206 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.246 206 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.246 206 G C 0.527 175.515 174.900 0.147 0.000 0.990 206 G CA 0.368 45.479 45.100 0.019 0.000 0.627 206 G HN 0.775 nan 8.290 nan 0.000 0.522 207 S N -0.071 115.703 115.700 0.124 0.000 2.617 207 S HA 0.657 5.127 4.470 -0.000 0.000 0.259 207 S C 0.527 175.178 174.600 0.084 0.000 1.301 207 S CA -0.444 57.841 58.200 0.142 0.000 0.984 207 S CB 1.181 64.416 63.200 0.057 0.000 0.954 207 S HN 0.611 nan 8.310 nan 0.000 0.572 208 I N 2.117 122.632 120.570 -0.091 0.000 2.379 208 I HA 0.265 4.434 4.170 -0.000 0.000 0.290 208 I C -2.290 173.771 176.117 -0.092 0.000 1.063 208 I CA -2.243 58.911 61.300 -0.243 0.000 1.351 208 I CB 0.521 38.326 38.000 -0.326 0.000 1.410 208 I HN 0.414 nan 8.210 nan 0.000 0.505 209 P HA -0.016 nan 4.420 nan 0.000 0.264 209 P C 0.297 177.586 177.300 -0.019 0.000 1.193 209 P CA -0.200 62.878 63.100 -0.037 0.000 0.763 209 P CB 0.421 32.095 31.700 -0.043 0.000 0.810 210 K N 2.336 122.730 120.400 -0.009 0.000 2.362 210 K HA -0.124 4.196 4.320 -0.000 0.000 0.200 210 K C 0.285 176.891 176.600 0.010 0.000 1.046 210 K CA 1.291 57.577 56.287 -0.001 0.000 0.952 210 K CB -0.266 32.234 32.500 0.001 0.000 0.753 210 K HN 0.371 nan 8.250 nan 0.000 0.466 211 D N -0.059 120.353 120.400 0.019 0.000 2.501 211 D HA 0.079 4.718 4.640 -0.000 0.000 0.226 211 D C -0.489 175.849 176.300 0.063 0.000 1.198 211 D CA -0.590 53.431 54.000 0.035 0.000 0.830 211 D CB -0.322 40.501 40.800 0.039 0.000 1.014 211 D HN -0.074 nan 8.370 nan 0.000 0.496 212 N N 2.622 121.359 118.700 0.060 0.000 2.415 212 N HA 0.183 4.923 4.740 -0.000 0.000 0.248 212 N C -2.180 173.373 175.510 0.071 0.000 1.271 212 N CA -1.053 52.063 53.050 0.110 0.000 0.913 212 N CB 0.463 39.009 38.487 0.099 0.000 1.129 212 N HN 0.119 nan 8.380 nan 0.000 0.444 213 P HA 0.048 nan 4.420 nan 0.000 0.272 213 P C -0.689 176.571 177.300 -0.067 0.000 1.240 213 P CA -0.285 62.767 63.100 -0.079 0.000 0.791 213 P CB 0.670 32.245 31.700 -0.207 0.000 0.978 214 S N 0.679 116.271 115.700 -0.179 0.000 2.489 214 S HA 0.632 5.102 4.470 -0.000 0.000 0.291 214 S C -1.279 173.173 174.600 -0.247 0.000 1.151 214 S CA -0.563 57.580 58.200 -0.095 0.000 1.082 214 S CB -0.424 62.740 63.200 -0.060 0.000 1.019 214 S HN 0.222 nan 8.310 nan 0.000 0.492 215 F N 2.894 122.874 119.950 0.050 0.000 2.529 215 F HA 0.450 4.977 4.527 -0.000 0.000 0.320 215 F C 0.834 176.673 175.800 0.065 0.000 1.118 215 F CA -0.734 57.302 58.000 0.060 0.000 0.915 215 F CB 1.342 40.389 39.000 0.079 0.000 1.161 215 F HN 0.812 nan 8.300 nan 0.000 0.445 216 N N 1.714 120.546 118.700 0.220 0.000 2.710 216 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 216 N C 0.873 176.449 175.510 0.110 0.000 1.059 216 N CA 0.675 53.815 53.050 0.150 0.000 0.720 216 N CB -0.846 37.744 38.487 0.171 0.000 0.983 216 N HN 1.196 nan 8.380 nan 0.000 0.544 217 G N -2.495 106.354 108.800 0.081 0.000 2.159 217 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.256 217 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.256 217 G C -0.051 174.891 174.900 0.070 0.000 0.977 217 G CA 0.285 45.419 45.100 0.057 0.000 0.652 217 G HN 0.450 nan 8.290 nan 0.000 0.531 218 V N 0.336 120.314 119.914 0.106 0.000 2.656 218 V HA 0.627 4.747 4.120 -0.000 0.000 0.307 218 V C 0.274 176.449 176.094 0.134 0.000 1.051 218 V CA -0.916 61.453 62.300 0.115 0.000 0.893 218 V CB 2.189 34.095 31.823 0.139 0.000 0.999 218 V HN 0.252 nan 8.190 nan 0.000 0.426 219 V N 4.531 124.505 119.914 0.099 0.000 2.364 219 V HA 0.616 4.736 4.120 -0.000 0.000 0.272 219 V C 0.470 176.622 176.094 0.098 0.000 1.036 219 V CA 0.171 62.527 62.300 0.094 0.000 0.880 219 V CB 1.157 33.008 31.823 0.047 0.000 0.991 219 V HN 1.101 nan 8.190 nan 0.000 0.460 220 S N 2.573 118.354 115.700 0.135 0.000 2.900 220 S HA 0.437 4.907 4.470 -0.000 0.000 0.320 220 S C 0.642 175.249 174.600 0.011 0.000 1.130 220 S CA -0.610 57.665 58.200 0.126 0.000 0.863 220 S CB 0.952 64.348 63.200 0.327 0.000 1.295 220 S HN 0.631 nan 8.310 nan 0.000 0.596 221 H N -0.233 118.895 119.070 0.096 0.000 2.559 221 H HA 0.381 4.937 4.556 -0.000 0.000 0.273 221 H C -0.045 175.180 175.328 -0.171 0.000 1.000 221 H CA 0.441 56.435 56.048 -0.089 0.000 1.195 221 H CB -0.468 29.172 29.762 -0.205 0.000 1.368 221 H HN 0.320 nan 8.280 nan 0.000 0.592 222 I N 0.816 121.349 120.570 -0.062 0.000 2.618 222 I HA -0.188 3.982 4.170 -0.000 0.000 0.284 222 I C 0.815 177.073 176.117 0.234 0.000 1.146 222 I CA 0.411 61.685 61.300 -0.043 0.000 1.425 222 I CB 0.505 38.430 38.000 -0.125 0.000 1.383 222 I HN 0.239 nan 8.210 nan 0.000 0.562 223 Y N 5.434 125.790 120.300 0.094 0.000 2.539 223 Y HA 0.097 4.647 4.550 -0.000 0.000 0.284 223 Y C 1.003 177.117 175.900 0.356 0.000 1.134 223 Y CA 0.443 58.669 58.100 0.209 0.000 1.251 223 Y CB 0.657 39.190 38.460 0.121 0.000 1.260 223 Y HN 0.642 nan 8.280 nan 0.000 0.528 224 T N -0.270 114.468 114.554 0.307 0.000 2.900 224 T HA 0.602 4.952 4.350 -0.000 0.000 0.303 224 T C -1.057 173.726 174.700 0.139 0.000 1.142 224 T CA -0.632 61.657 62.100 0.315 0.000 1.007 224 T CB 2.026 71.154 68.868 0.434 0.000 1.156 224 T HN 0.224 nan 8.240 nan 0.000 0.490 225 L N -1.417 119.807 121.223 0.003 0.000 2.194 225 L HA 1.024 5.364 4.340 -0.000 0.000 0.248 225 L C 0.831 177.592 176.870 -0.182 0.000 1.071 225 L CA -0.313 54.454 54.840 -0.121 0.000 0.901 225 L CB 0.144 41.999 42.059 -0.340 0.000 1.497 225 L HN 1.367 nan 8.230 nan 0.000 0.442 226 G N -0.612 108.104 108.800 -0.140 0.000 2.248 226 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.263 226 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.263 226 G C -0.227 174.562 174.900 -0.185 0.000 1.082 226 G CA 0.241 45.272 45.100 -0.115 0.000 0.863 226 G HN 0.927 nan 8.290 nan 0.000 0.495 227 H N -1.354 117.782 119.070 0.110 0.000 2.621 227 H HA 0.529 5.085 4.556 -0.000 0.000 0.360 227 H C 0.987 176.261 175.328 -0.090 0.000 1.163 227 H CA -0.258 55.781 56.048 -0.014 0.000 1.194 227 H CB 2.009 31.705 29.762 -0.112 0.000 1.649 227 H HN 0.280 nan 8.280 nan 0.000 0.532 228 R N 1.296 121.599 120.500 -0.329 0.000 1.950 228 R HA 0.086 4.426 4.340 -0.000 0.000 0.200 228 R C 0.069 176.102 176.300 -0.445 0.000 1.476 228 R CA 0.249 55.897 56.100 -0.755 0.000 1.145 228 R CB 0.288 29.607 30.300 -1.636 0.000 0.942 228 R HN 0.625 nan 8.270 nan 0.000 0.484 229 N N 1.485 119.869 118.700 -0.526 0.000 2.841 229 N HA 0.288 5.028 4.740 -0.000 0.000 0.257 229 N C -2.608 172.725 175.510 -0.295 0.000 1.396 229 N CA -1.683 51.127 53.050 -0.400 0.000 0.823 229 N CB 1.641 39.776 38.487 -0.586 0.000 1.162 229 N HN 0.141 nan 8.380 nan 0.000 0.503 230 P HA 0.140 nan 4.420 nan 0.000 0.266 230 P C -0.321 176.841 177.300 -0.229 0.000 1.586 230 P CA 0.103 63.039 63.100 -0.273 0.000 1.088 230 P CB 0.811 32.277 31.700 -0.390 0.000 1.584 231 Q N 1.239 120.936 119.800 -0.173 0.000 2.360 231 Q HA 0.196 4.536 4.340 -0.000 0.000 0.202 231 Q C 0.989 176.925 176.000 -0.107 0.000 0.915 231 Q CA 0.029 55.764 55.803 -0.114 0.000 0.943 231 Q CB 0.571 29.268 28.738 -0.068 0.000 1.064 231 Q HN 0.442 nan 8.270 nan 0.000 0.511 232 G N 0.823 109.540 108.800 -0.137 0.000 2.470 232 G HA2 0.582 4.542 3.960 -0.000 0.000 0.320 232 G HA3 0.582 4.542 3.960 -0.000 0.000 0.320 232 G C -1.758 173.042 174.900 -0.166 0.000 1.245 232 G CA -0.285 44.747 45.100 -0.115 0.000 0.935 232 G HN 0.021 nan 8.290 nan 0.000 0.476 233 L N 1.752 122.886 121.223 -0.149 0.000 2.562 233 L HA 0.812 5.152 4.340 -0.000 0.000 0.266 233 L C -0.598 176.147 176.870 -0.207 0.000 0.949 233 L CA -0.375 54.331 54.840 -0.223 0.000 0.879 233 L CB 1.876 43.799 42.059 -0.226 0.000 1.278 233 L HN 0.989 nan 8.230 nan 0.000 0.404 234 A N 4.016 126.654 122.820 -0.304 0.000 2.488 234 A HA 0.712 5.032 4.320 -0.000 0.000 0.295 234 A C -1.460 175.889 177.584 -0.392 0.000 1.045 234 A CA -0.411 51.478 52.037 -0.248 0.000 0.703 234 A CB 0.655 19.565 19.000 -0.151 0.000 1.271 234 A HN 0.441 nan 8.150 nan 0.000 0.400 235 F N 1.544 121.349 119.950 -0.243 0.000 2.410 235 F HA 0.480 5.007 4.527 -0.000 0.000 0.334 235 F C 1.674 177.279 175.800 -0.325 0.000 1.134 235 F CA 0.935 58.766 58.000 -0.281 0.000 1.227 235 F CB 1.601 40.441 39.000 -0.268 0.000 1.194 235 F HN 0.664 nan 8.300 nan 0.000 0.571 236 T N -0.479 113.958 114.554 -0.196 0.000 2.912 236 T HA 0.325 4.675 4.350 -0.000 0.000 0.280 236 T C -2.037 172.486 174.700 -0.295 0.000 0.989 236 T CA -1.937 59.866 62.100 -0.495 0.000 0.995 236 T CB 1.567 69.838 68.868 -0.995 0.000 1.077 236 T HN 0.253 nan 8.240 nan 0.000 0.531 237 P HA -0.053 nan 4.420 nan 0.000 0.219 237 P C 0.800 178.052 177.300 -0.080 0.000 1.146 237 P CA 1.095 64.116 63.100 -0.132 0.000 0.808 237 P CB -0.308 31.355 31.700 -0.061 0.000 0.779 238 N N -1.989 116.669 118.700 -0.070 0.000 2.295 238 N HA 0.189 4.929 4.740 -0.000 0.000 0.221 238 N C 0.890 176.392 175.510 -0.012 0.000 1.129 238 N CA 0.298 53.344 53.050 -0.008 0.000 0.836 238 N CB -0.346 38.179 38.487 0.063 0.000 1.040 238 N HN 0.016 nan 8.380 nan 0.000 0.494 239 G N 0.547 109.330 108.800 -0.028 0.000 2.159 239 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.256 239 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.256 239 G C -0.190 174.798 174.900 0.147 0.000 0.977 239 G CA -0.090 45.028 45.100 0.030 0.000 0.652 239 G HN 0.407 nan 8.290 nan 0.000 0.531 240 K N -0.582 119.849 120.400 0.051 0.000 2.126 240 K HA 0.618 4.938 4.320 -0.000 0.000 0.257 240 K C -0.436 176.085 176.600 -0.132 0.000 1.007 240 K CA -0.776 55.513 56.287 0.003 0.000 0.928 240 K CB 1.581 34.064 32.500 -0.028 0.000 1.013 240 K HN 0.139 nan 8.250 nan 0.000 0.473 241 L N 3.614 124.678 121.223 -0.266 0.000 2.294 241 L HA 0.340 4.679 4.340 -0.000 0.000 0.283 241 L C -1.176 175.459 176.870 -0.392 0.000 1.015 241 L CA -0.238 54.219 54.840 -0.639 0.000 0.831 241 L CB 0.609 42.162 42.059 -0.843 0.000 1.217 241 L HN 0.488 nan 8.230 nan 0.000 0.420 242 L N 4.320 125.320 121.223 -0.373 0.000 2.360 242 L HA 0.630 4.970 4.340 -0.000 0.000 0.271 242 L C -0.190 176.521 176.870 -0.266 0.000 1.057 242 L CA -0.466 54.228 54.840 -0.244 0.000 0.803 242 L CB 1.534 43.488 42.059 -0.175 0.000 1.207 242 L HN 0.602 nan 8.230 nan 0.000 0.445 243 Q N 1.524 121.196 119.800 -0.214 0.000 2.391 243 Q HA 0.445 4.785 4.340 -0.000 0.000 0.279 243 Q C -1.715 174.174 176.000 -0.185 0.000 1.028 243 Q CA -0.524 55.140 55.803 -0.233 0.000 0.836 243 Q CB 2.647 31.203 28.738 -0.303 0.000 1.414 243 Q HN 0.736 nan 8.270 nan 0.000 0.397 244 S N 1.485 117.078 115.700 -0.178 0.000 2.600 244 S HA 0.805 5.275 4.470 -0.000 0.000 0.300 244 S C -0.845 173.643 174.600 -0.188 0.000 1.087 244 S CA -0.603 57.501 58.200 -0.160 0.000 0.965 244 S CB 2.422 65.550 63.200 -0.120 0.000 1.089 244 S HN 0.642 nan 8.310 nan 0.000 0.496 245 E N 0.576 120.659 120.200 -0.195 0.000 2.335 245 E HA 0.226 4.575 4.350 -0.000 0.000 0.280 245 E C -1.404 175.042 176.600 -0.257 0.000 0.918 245 E CA -0.511 55.751 56.400 -0.230 0.000 0.765 245 E CB 1.627 31.197 29.700 -0.217 0.000 1.218 245 E HN 0.759 nan 8.360 nan 0.000 0.425 246 Q N 1.880 121.504 119.800 -0.293 0.000 2.286 246 Q HA 0.375 4.715 4.340 -0.000 0.000 0.257 246 Q C 0.199 175.939 176.000 -0.434 0.000 0.941 246 Q CA -0.179 55.443 55.803 -0.303 0.000 0.912 246 Q CB 1.657 30.231 28.738 -0.273 0.000 1.192 246 Q HN 0.619 nan 8.270 nan 0.000 0.410 247 G N 2.735 111.314 108.800 -0.369 0.000 2.532 247 G HA2 0.409 4.369 3.960 -0.000 0.000 0.291 247 G HA3 0.409 4.369 3.960 -0.000 0.000 0.291 247 G C -2.116 172.566 174.900 -0.363 0.000 1.349 247 G CA -0.960 43.857 45.100 -0.472 0.000 1.038 247 G HN 0.377 nan 8.290 nan 0.000 0.518 248 P HA 0.033 nan 4.420 nan 0.000 0.214 248 P C 0.506 177.718 177.300 -0.147 0.000 1.110 248 P CA 0.403 63.419 63.100 -0.140 0.000 0.659 248 P CB 0.546 32.252 31.700 0.009 0.000 0.803 249 N N -0.952 117.500 118.700 -0.414 0.000 2.467 249 N HA 0.016 4.756 4.740 -0.000 0.000 0.184 249 N C 0.715 176.109 175.510 -0.193 0.000 1.106 249 N CA 0.361 52.967 53.050 -0.741 0.000 0.892 249 N CB -0.214 37.219 38.487 -1.757 0.000 0.969 249 N HN 0.362 nan 8.380 nan 0.000 0.454 250 S N -1.781 113.846 115.700 -0.121 0.000 2.776 250 S HA 0.362 4.832 4.470 -0.000 0.000 0.292 250 S C -1.128 173.417 174.600 -0.093 0.000 1.187 250 S CA -0.889 57.300 58.200 -0.017 0.000 0.834 250 S CB 1.781 65.008 63.200 0.044 0.000 1.199 250 S HN 0.072 nan 8.310 nan 0.000 0.514 251 D N 1.138 121.493 120.400 -0.075 0.000 2.699 251 D HA -0.101 4.539 4.640 -0.000 0.000 0.239 251 D C -1.095 175.077 176.300 -0.215 0.000 1.136 251 D CA 1.057 54.972 54.000 -0.141 0.000 0.668 251 D CB -1.199 39.512 40.800 -0.149 0.000 1.060 251 D HN 0.544 nan 8.370 nan 0.000 0.429 252 D N 1.098 121.366 120.400 -0.220 0.000 2.382 252 D HA 0.231 4.871 4.640 -0.000 0.000 0.240 252 D C 0.866 177.012 176.300 -0.256 0.000 1.146 252 D CA 0.597 54.448 54.000 -0.248 0.000 0.897 252 D CB 0.852 41.506 40.800 -0.243 0.000 1.197 252 D HN 0.259 nan 8.370 nan 0.000 0.432 253 E N 0.292 120.350 120.200 -0.237 0.000 2.312 253 E HA 0.453 4.802 4.350 -0.000 0.000 0.267 253 E C -0.592 175.896 176.600 -0.187 0.000 0.894 253 E CA -0.843 55.429 56.400 -0.214 0.000 0.773 253 E CB 2.072 31.665 29.700 -0.179 0.000 1.241 253 E HN 0.194 nan 8.360 nan 0.000 0.432 254 I N 2.439 122.910 120.570 -0.166 0.000 2.362 254 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 254 I C -0.412 175.646 176.117 -0.099 0.000 0.994 254 I CA -0.637 60.585 61.300 -0.131 0.000 1.158 254 I CB 0.725 38.656 38.000 -0.115 0.000 1.315 254 I HN 0.413 nan 8.210 nan 0.000 0.451 255 N N 4.947 123.590 118.700 -0.096 0.000 2.292 255 N HA 0.478 5.218 4.740 -0.000 0.000 0.303 255 N C -1.089 174.388 175.510 -0.055 0.000 1.140 255 N CA -0.626 52.401 53.050 -0.039 0.000 0.788 255 N CB 3.160 41.618 38.487 -0.050 0.000 1.361 255 N HN 0.359 nan 8.380 nan 0.000 0.489 256 L N 2.370 123.610 121.223 0.028 0.000 2.272 256 L HA 0.474 4.813 4.340 -0.000 0.000 0.289 256 L C -0.802 176.111 176.870 0.071 0.000 1.032 256 L CA -0.445 54.401 54.840 0.009 0.000 0.810 256 L CB 0.453 42.529 42.059 0.030 0.000 1.205 256 L HN 0.369 nan 8.230 nan 0.000 0.422 257 I N 6.696 127.243 120.570 -0.038 0.000 2.337 257 I HA 0.242 4.412 4.170 -0.000 0.000 0.291 257 I C -0.151 176.060 176.117 0.157 0.000 1.046 257 I CA -0.185 61.120 61.300 0.008 0.000 1.324 257 I CB 1.086 39.030 38.000 -0.095 0.000 1.409 257 I HN 0.300 nan 8.210 nan 0.000 0.494 258 V N 7.052 127.110 119.914 0.239 0.000 2.495 258 V HA 0.248 4.368 4.120 -0.000 0.000 0.298 258 V C 0.509 176.578 176.094 -0.040 0.000 1.031 258 V CA -1.205 61.171 62.300 0.126 0.000 0.871 258 V CB 2.031 33.914 31.823 0.099 0.000 0.988 258 V HN 0.678 nan 8.190 nan 0.000 0.432 259 K N 3.276 123.552 120.400 -0.206 0.000 2.473 259 K HA 0.170 4.490 4.320 -0.000 0.000 0.277 259 K C 1.155 177.568 176.600 -0.313 0.000 1.052 259 K CA 1.313 57.238 56.287 -0.604 0.000 1.114 259 K CB -0.171 32.187 32.500 -0.238 0.000 0.869 259 K HN 1.196 nan 8.250 nan 0.000 0.481 260 G N 2.565 111.193 108.800 -0.288 0.000 2.179 260 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 260 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 260 G C 0.388 175.317 174.900 0.048 0.000 0.977 260 G CA -0.028 44.938 45.100 -0.223 0.000 0.641 260 G HN 0.976 nan 8.290 nan 0.000 0.533 261 G N -0.409 108.488 108.800 0.162 0.000 2.527 261 G HA2 0.421 4.381 3.960 -0.000 0.000 0.248 261 G HA3 0.421 4.381 3.960 -0.000 0.000 0.248 261 G C -0.115 174.950 174.900 0.274 0.000 1.231 261 G CA 0.286 45.466 45.100 0.133 0.000 0.838 261 G HN 0.509 nan 8.290 nan 0.000 0.570 262 N N 0.394 119.123 118.700 0.048 0.000 2.446 262 N HA 0.212 4.952 4.740 -0.000 0.000 0.265 262 N C -0.671 174.800 175.510 -0.065 0.000 0.975 262 N CA -0.757 52.388 53.050 0.159 0.000 0.928 262 N CB 1.167 39.847 38.487 0.321 0.000 1.160 262 N HN 0.401 nan 8.380 nan 0.000 0.495 263 Y N 1.960 122.229 120.300 -0.051 0.000 2.495 263 Y HA 0.249 4.799 4.550 -0.000 0.000 0.293 263 Y C 1.865 177.840 175.900 0.127 0.000 1.186 263 Y CA 0.432 58.487 58.100 -0.074 0.000 1.266 263 Y CB 0.114 38.351 38.460 -0.370 0.000 1.101 263 Y HN 0.825 nan 8.280 nan 0.000 0.517 264 G N -0.595 108.339 108.800 0.223 0.000 2.284 264 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.261 264 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.261 264 G C 0.523 175.162 174.900 -0.435 0.000 0.997 264 G CA 0.179 45.178 45.100 -0.169 0.000 0.621 264 G HN 0.498 nan 8.290 nan 0.000 0.534 265 W N 2.801 123.887 121.300 -0.358 0.000 2.193 265 W HA 0.380 5.040 4.660 -0.000 0.000 0.338 265 W C -1.343 174.890 176.519 -0.476 0.000 1.310 265 W CA -0.832 56.271 57.345 -0.403 0.000 1.243 265 W CB 1.176 30.476 29.460 -0.266 0.000 1.165 265 W HN 0.138 nan 8.180 nan 0.000 0.566 266 P HA 0.012 nan 4.420 nan 0.000 0.261 266 P C 0.211 176.577 177.300 -1.556 0.000 1.268 266 P CA 0.670 62.445 63.100 -2.208 0.000 0.833 266 P CB 0.252 30.604 31.700 -2.246 0.000 1.231 267 N N -0.275 117.638 118.700 -1.310 0.000 2.270 267 N HA -0.014 4.726 4.740 -0.000 0.000 0.181 267 N C 0.181 175.347 175.510 -0.573 0.000 1.016 267 N CA 0.879 53.307 53.050 -1.036 0.000 0.870 267 N CB 0.015 37.504 38.487 -1.663 0.000 0.979 267 N HN 0.007 nan 8.380 nan 0.000 0.431 268 V N 0.144 119.696 119.914 -0.603 0.000 2.577 268 V HA 0.676 4.795 4.120 -0.000 0.000 0.303 268 V C -0.830 175.179 176.094 -0.143 0.000 1.042 268 V CA -1.293 60.830 62.300 -0.296 0.000 0.872 268 V CB 1.592 33.103 31.823 -0.520 0.000 0.998 268 V HN 0.051 nan 8.190 nan 0.000 0.423 269 A N 3.673 126.383 122.820 -0.184 0.000 2.249 269 A HA 0.870 5.190 4.320 -0.000 0.000 0.314 269 A C 0.848 178.361 177.584 -0.118 0.000 1.290 269 A CA 0.436 52.312 52.037 -0.268 0.000 0.893 269 A CB 0.330 18.854 19.000 -0.794 0.000 1.165 269 A HN 2.128 nan 8.150 nan 0.000 0.530 270 G N 1.674 110.410 108.800 -0.106 0.000 2.509 270 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.259 270 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.259 270 G C 0.002 174.855 174.900 -0.080 0.000 1.169 270 G CA 0.261 45.248 45.100 -0.187 0.000 0.953 270 G HN 0.982 nan 8.290 nan 0.000 0.563 271 Y N 1.076 121.462 120.300 0.143 0.000 2.357 271 Y HA 0.423 4.973 4.550 -0.000 0.000 0.340 271 Y C 1.443 177.459 175.900 0.193 0.000 1.260 271 Y CA 0.593 58.817 58.100 0.207 0.000 1.425 271 Y CB 0.603 39.143 38.460 0.133 0.000 1.326 271 Y HN 0.458 nan 8.280 nan 0.000 0.580 272 K N 2.461 123.102 120.400 0.402 0.000 2.187 272 K HA 0.007 4.326 4.320 -0.000 0.000 0.242 272 K C -0.815 175.893 176.600 0.179 0.000 1.179 272 K CA -0.075 56.315 56.287 0.171 0.000 1.097 272 K CB -0.372 32.170 32.500 0.070 0.000 1.634 272 K HN 0.759 nan 8.250 nan 0.000 0.335 273 D N 0.519 121.027 120.400 0.181 0.000 2.500 273 D HA -0.001 4.639 4.640 -0.000 0.000 0.217 273 D C -0.321 176.048 176.300 0.115 0.000 1.159 273 D CA -0.255 53.831 54.000 0.143 0.000 0.828 273 D CB 0.240 41.136 40.800 0.161 0.000 1.039 273 D HN 0.295 nan 8.370 nan 0.000 0.512 274 D N -0.226 120.245 120.400 0.119 0.000 2.811 274 D HA -0.178 4.462 4.640 -0.000 0.000 0.231 274 D C -0.789 175.574 176.300 0.106 0.000 1.157 274 D CA 0.978 55.037 54.000 0.099 0.000 0.716 274 D CB -1.717 39.124 40.800 0.067 0.000 1.077 274 D HN 0.254 nan 8.370 nan 0.000 0.428 275 S N -1.344 114.439 115.700 0.139 0.000 2.594 275 S HA 0.520 4.990 4.470 -0.000 0.000 0.322 275 S C 1.180 175.884 174.600 0.174 0.000 1.085 275 S CA 0.522 58.804 58.200 0.136 0.000 1.116 275 S CB 1.093 64.366 63.200 0.122 0.000 0.979 275 S HN 0.724 nan 8.310 nan 0.000 0.465 276 G N 3.270 112.178 108.800 0.181 0.000 2.205 276 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.261 276 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.261 276 G C -0.268 174.827 174.900 0.325 0.000 0.980 276 G CA 0.838 46.090 45.100 0.255 0.000 0.632 276 G HN 1.015 nan 8.290 nan 0.000 0.533 277 Y N 0.292 120.655 120.300 0.104 0.000 2.571 277 Y HA 0.693 5.243 4.550 -0.000 0.000 0.341 277 Y C -0.509 175.417 175.900 0.043 0.000 1.076 277 Y CA -0.185 57.949 58.100 0.057 0.000 1.029 277 Y CB 1.684 40.176 38.460 0.052 0.000 1.308 277 Y HN 0.967 nan 8.280 nan 0.000 0.461 278 A N 3.213 125.518 122.820 -0.859 0.000 2.587 278 A HA 0.528 4.848 4.320 -0.000 0.000 0.293 278 A C -2.626 174.365 177.584 -0.989 0.000 1.087 278 A CA -0.660 50.969 52.037 -0.680 0.000 0.692 278 A CB 0.995 19.817 19.000 -0.295 0.000 1.291 278 A HN 0.750 nan 8.150 nan 0.000 0.407 279 Y N 1.918 121.820 120.300 -0.664 0.000 2.535 279 Y HA 0.557 5.107 4.550 -0.000 0.000 0.349 279 Y C 0.218 175.900 175.900 -0.365 0.000 0.992 279 Y CA -1.165 56.635 58.100 -0.499 0.000 1.248 279 Y CB 0.353 38.609 38.460 -0.340 0.000 1.124 279 Y HN 0.845 nan 8.280 nan 0.000 0.520 280 A N 6.332 128.858 122.820 -0.490 0.000 2.294 280 A HA 0.251 4.571 4.320 -0.000 0.000 0.316 280 A C -0.135 176.936 177.584 -0.856 0.000 1.359 280 A CA -0.751 50.895 52.037 -0.652 0.000 0.956 280 A CB -0.291 18.429 19.000 -0.468 0.000 1.155 280 A HN 0.899 nan 8.150 nan 0.000 0.544 281 N N 2.927 121.029 118.700 -0.996 0.000 2.521 281 N HA 0.215 4.954 4.740 -0.000 0.000 0.236 281 N C -0.096 175.154 175.510 -0.433 0.000 1.067 281 N CA -0.377 52.239 53.050 -0.724 0.000 0.939 281 N CB 0.221 38.265 38.487 -0.738 0.000 1.201 281 N HN 0.680 nan 8.380 nan 0.000 0.511 282 Y N 1.312 121.531 120.300 -0.135 0.000 2.352 282 Y HA -0.199 4.351 4.550 -0.000 0.000 0.292 282 Y C 2.738 178.727 175.900 0.147 0.000 1.136 282 Y CA 1.006 59.073 58.100 -0.054 0.000 1.227 282 Y CB 0.010 38.285 38.460 -0.308 0.000 0.991 282 Y HN 0.632 nan 8.280 nan 0.000 0.545 283 S N -0.170 115.667 115.700 0.229 0.000 2.442 283 S HA -0.144 4.326 4.470 -0.000 0.000 0.236 283 S C 1.854 176.550 174.600 0.159 0.000 1.007 283 S CA 0.853 59.202 58.200 0.249 0.000 0.965 283 S CB -0.407 62.912 63.200 0.198 0.000 0.773 283 S HN 0.324 nan 8.310 nan 0.000 0.504 284 A N 0.428 123.287 122.820 0.065 0.000 2.308 284 A HA 0.761 5.081 4.320 -0.000 0.000 0.217 284 A C 1.015 178.605 177.584 0.009 0.000 1.216 284 A CA 0.189 52.236 52.037 0.016 0.000 0.864 284 A CB -0.425 18.546 19.000 -0.048 0.000 0.902 284 A HN 0.773 nan 8.150 nan 0.000 0.499 285 A N 0.130 122.985 122.820 0.058 0.000 2.404 285 A HA 0.564 4.884 4.320 -0.000 0.000 0.273 285 A C 1.402 179.030 177.584 0.073 0.000 1.144 285 A CA 0.280 52.358 52.037 0.069 0.000 0.806 285 A CB 0.160 19.260 19.000 0.167 0.000 1.080 285 A HN 1.012 nan 8.150 nan 0.000 0.509 286 A N 2.940 125.778 122.820 0.029 0.000 2.019 286 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 286 A C 1.231 178.811 177.584 -0.005 0.000 1.164 286 A CA 1.280 53.323 52.037 0.010 0.000 0.644 286 A CB -0.301 18.699 19.000 0.001 0.000 0.805 286 A HN 0.757 nan 8.150 nan 0.000 0.449 287 N N 0.507 119.216 118.700 0.014 0.000 2.439 287 N HA 0.134 4.873 4.740 -0.000 0.000 0.249 287 N C 0.050 175.533 175.510 -0.045 0.000 1.003 287 N CA -0.290 52.755 53.050 -0.009 0.000 0.942 287 N CB 0.804 39.304 38.487 0.021 0.000 1.115 287 N HN 0.029 nan 8.380 nan 0.000 0.505 288 K N 1.157 121.427 120.400 -0.217 0.000 2.505 288 K HA 0.017 4.337 4.320 -0.000 0.000 0.192 288 K C 1.129 177.463 176.600 -0.442 0.000 1.025 288 K CA 0.194 56.097 56.287 -0.641 0.000 1.086 288 K CB -0.120 31.946 32.500 -0.723 0.000 0.840 288 K HN 0.576 nan 8.250 nan 0.000 0.514 289 S N -0.287 115.349 115.700 -0.106 0.000 2.556 289 S HA 0.134 4.604 4.470 -0.000 0.000 0.216 289 S C 0.851 175.530 174.600 0.131 0.000 0.970 289 S CA -0.576 57.629 58.200 0.009 0.000 0.912 289 S CB -0.216 62.984 63.200 -0.001 0.000 0.790 289 S HN 0.265 nan 8.310 nan 0.000 0.504 290 I N 2.667 123.366 120.570 0.215 0.000 2.815 290 I HA 0.084 4.254 4.170 -0.000 0.000 0.291 290 I C -0.324 175.953 176.117 0.266 0.000 1.209 290 I CA 0.032 61.489 61.300 0.260 0.000 1.431 290 I CB 0.455 38.656 38.000 0.334 0.000 1.351 290 I HN 0.119 nan 8.210 nan 0.000 0.585 291 K N 5.460 125.949 120.400 0.148 0.000 2.110 291 K HA 0.235 4.555 4.320 -0.000 0.000 0.263 291 K C -0.849 175.738 176.600 -0.022 0.000 0.975 291 K CA -0.562 55.754 56.287 0.048 0.000 0.895 291 K CB 0.972 33.498 32.500 0.044 0.000 1.060 291 K HN 0.469 nan 8.250 nan 0.000 0.448 292 D N 2.894 123.166 120.400 -0.212 0.000 2.380 292 D HA 0.106 4.746 4.640 -0.000 0.000 0.230 292 D C 0.952 177.216 176.300 -0.060 0.000 1.154 292 D CA -0.217 53.608 54.000 -0.292 0.000 0.859 292 D CB 0.511 40.974 40.800 -0.561 0.000 1.045 292 D HN 0.360 nan 8.370 nan 0.000 0.495 293 L N 3.483 124.728 121.223 0.037 0.000 2.450 293 L HA -0.047 4.293 4.340 -0.000 0.000 0.224 293 L C 1.466 178.380 176.870 0.072 0.000 1.149 293 L CA 0.721 55.598 54.840 0.062 0.000 0.816 293 L CB -0.586 41.521 42.059 0.080 0.000 0.932 293 L HN 0.666 nan 8.230 nan 0.000 0.449 294 A N 0.032 122.878 122.820 0.044 0.000 2.791 294 A HA -0.209 4.111 4.320 -0.000 0.000 0.292 294 A C 0.941 178.512 177.584 -0.022 0.000 1.487 294 A CA 0.719 52.780 52.037 0.040 0.000 0.760 294 A CB -1.501 17.600 19.000 0.168 0.000 1.031 294 A HN 0.530 nan 8.150 nan 0.000 0.503 295 Q N -0.489 119.286 119.800 -0.041 0.000 2.201 295 Q HA 0.184 4.524 4.340 -0.000 0.000 0.236 295 Q C 0.611 176.476 176.000 -0.225 0.000 0.857 295 Q CA 0.234 56.014 55.803 -0.039 0.000 1.025 295 Q CB 0.100 28.915 28.738 0.128 0.000 1.124 295 Q HN 0.850 nan 8.270 nan 0.000 0.473 296 N N 0.496 118.974 118.700 -0.371 0.000 2.741 296 N HA -0.234 4.506 4.740 -0.000 0.000 0.250 296 N C 0.726 176.145 175.510 -0.152 0.000 1.115 296 N CA 1.578 54.451 53.050 -0.296 0.000 0.724 296 N CB -1.033 37.089 38.487 -0.608 0.000 1.090 296 N HN 0.612 nan 8.380 nan 0.000 0.558 297 G N -3.032 105.694 108.800 -0.122 0.000 2.176 297 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.253 297 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.253 297 G C 0.952 175.776 174.900 -0.127 0.000 0.979 297 G CA 0.523 45.516 45.100 -0.179 0.000 0.641 297 G HN 0.556 nan 8.290 nan 0.000 0.530 298 V N 0.001 119.892 119.914 -0.039 0.000 2.488 298 V HA 0.169 4.289 4.120 -0.000 0.000 0.246 298 V C 1.301 177.413 176.094 0.030 0.000 1.046 298 V CA 2.288 64.603 62.300 0.025 0.000 1.053 298 V CB -0.078 31.827 31.823 0.136 0.000 0.679 298 V HN 0.474 nan 8.190 nan 0.000 0.458 299 K N 0.509 120.935 120.400 0.043 0.000 2.502 299 K HA 0.625 4.945 4.320 -0.000 0.000 0.254 299 K C -1.135 175.489 176.600 0.040 0.000 0.947 299 K CA -0.299 56.015 56.287 0.045 0.000 0.834 299 K CB 2.577 35.120 32.500 0.072 0.000 1.112 299 K HN 0.133 nan 8.250 nan 0.000 0.427 300 V N -1.070 118.860 119.914 0.026 0.000 3.074 300 V HA 0.876 4.995 4.120 -0.000 0.000 0.314 300 V C -0.201 175.923 176.094 0.050 0.000 1.117 300 V CA -1.237 61.090 62.300 0.046 0.000 1.014 300 V CB 1.656 33.475 31.823 -0.006 0.000 1.057 300 V HN 0.792 nan 8.190 nan 0.000 0.438 301 A N 1.313 124.185 122.820 0.086 0.000 2.313 301 A HA 0.845 5.164 4.320 -0.000 0.000 0.261 301 A C 0.718 178.332 177.584 0.050 0.000 1.090 301 A CA 0.004 52.086 52.037 0.075 0.000 0.807 301 A CB 0.290 19.352 19.000 0.103 0.000 1.055 301 A HN 2.310 nan 8.150 nan 0.000 0.492 302 A N -0.359 122.484 122.820 0.038 0.000 2.477 302 A HA 0.500 4.820 4.320 -0.000 0.000 0.246 302 A C 1.385 178.984 177.584 0.025 0.000 1.078 302 A CA 0.718 52.766 52.037 0.019 0.000 0.770 302 A CB -0.596 18.414 19.000 0.018 0.000 1.011 302 A HN 2.699 nan 8.150 nan 0.000 0.494 303 G N 0.165 108.964 108.800 -0.001 0.000 2.184 303 G HA2 -0.015 3.944 3.960 -0.000 0.000 0.206 303 G HA3 -0.015 3.944 3.960 -0.000 0.000 0.206 303 G C 0.115 174.998 174.900 -0.030 0.000 0.995 303 G CA 0.131 45.231 45.100 -0.000 0.000 0.651 303 G HN 1.999 nan 8.290 nan 0.000 0.511 304 V N 2.695 122.553 119.914 -0.093 0.000 2.409 304 V HA 0.722 4.842 4.120 -0.000 0.000 0.291 304 V C -2.028 173.904 176.094 -0.269 0.000 1.020 304 V CA -2.130 60.025 62.300 -0.242 0.000 0.848 304 V CB 1.748 33.259 31.823 -0.519 0.000 0.990 304 V HN 0.137 nan 8.190 nan 0.000 0.430 305 P HA 0.180 nan 4.420 nan 0.000 0.267 305 P C -0.809 176.292 177.300 -0.332 0.000 1.209 305 P CA 0.248 63.205 63.100 -0.239 0.000 0.763 305 P CB 0.961 32.542 31.700 -0.198 0.000 0.816 306 V N 4.105 123.867 119.914 -0.254 0.000 2.513 306 V HA 0.415 4.535 4.120 -0.000 0.000 0.299 306 V C 0.316 176.299 176.094 -0.185 0.000 1.035 306 V CA -0.207 61.932 62.300 -0.268 0.000 0.889 306 V CB 2.060 33.757 31.823 -0.209 0.000 0.988 306 V HN 0.529 nan 8.190 nan 0.000 0.440 307 T N 4.702 119.151 114.554 -0.174 0.000 2.812 307 T HA 0.408 4.758 4.350 -0.000 0.000 0.282 307 T C -0.231 174.447 174.700 -0.036 0.000 0.990 307 T CA -0.783 61.282 62.100 -0.057 0.000 0.960 307 T CB 1.203 70.087 68.868 0.028 0.000 0.948 307 T HN 0.534 nan 8.240 nan 0.000 0.438 308 K N 2.104 122.498 120.400 -0.011 0.000 2.219 308 K HA 0.156 4.476 4.320 -0.000 0.000 0.258 308 K C 1.184 177.811 176.600 0.045 0.000 1.008 308 K CA -0.330 55.958 56.287 0.002 0.000 0.928 308 K CB 1.018 33.526 32.500 0.013 0.000 0.983 308 K HN 0.669 nan 8.250 nan 0.000 0.484 309 E N 0.610 120.840 120.200 0.051 0.000 2.118 309 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 309 E C 1.741 178.399 176.600 0.097 0.000 0.992 309 E CA 1.850 58.286 56.400 0.059 0.000 0.804 309 E CB -0.004 29.736 29.700 0.066 0.000 0.741 309 E HN 0.628 nan 8.360 nan 0.000 0.458 310 S N 0.288 116.034 115.700 0.077 0.000 2.555 310 S HA -0.055 4.415 4.470 -0.000 0.000 0.230 310 S C 1.494 176.136 174.600 0.071 0.000 0.978 310 S CA 0.551 58.793 58.200 0.070 0.000 0.934 310 S CB 0.045 63.276 63.200 0.051 0.000 0.766 310 S HN 0.208 nan 8.310 nan 0.000 0.533 311 E N -0.303 119.951 120.200 0.090 0.000 2.400 311 E HA 0.101 4.451 4.350 -0.000 0.000 0.195 311 E C 0.017 176.697 176.600 0.134 0.000 1.012 311 E CA -0.438 56.011 56.400 0.081 0.000 0.875 311 E CB 0.102 29.839 29.700 0.061 0.000 0.859 311 E HN 0.696 nan 8.360 nan 0.000 0.498 312 W N 3.184 124.457 121.300 -0.046 0.000 2.223 312 W HA -0.013 4.647 4.660 -0.000 0.000 0.334 312 W C 0.148 176.639 176.519 -0.048 0.000 1.334 312 W CA -0.144 57.169 57.345 -0.052 0.000 1.246 312 W CB 0.554 29.953 29.460 -0.102 0.000 1.184 312 W HN -0.231 nan 8.180 nan 0.000 0.563 313 T N 4.193 118.531 114.554 -0.360 0.000 3.151 313 T HA 0.553 4.903 4.350 -0.000 0.000 0.332 313 T C 0.248 174.314 174.700 -1.058 0.000 1.245 313 T CA -0.455 61.340 62.100 -0.509 0.000 1.019 313 T CB 0.046 68.780 68.868 -0.224 0.000 1.109 313 T HN 0.661 nan 8.240 nan 0.000 0.621 314 G N 2.353 110.211 108.800 -1.570 0.000 2.412 314 G HA2 0.636 4.596 3.960 -0.000 0.000 0.318 314 G HA3 0.636 4.596 3.960 -0.000 0.000 0.318 314 G C -0.978 173.480 174.900 -0.737 0.000 1.146 314 G CA -1.140 42.763 45.100 -1.995 0.000 0.882 314 G HN 0.602 nan 8.290 nan 0.000 0.501 315 K N 1.056 121.235 120.400 -0.367 0.000 2.345 315 K HA 0.436 4.756 4.320 -0.000 0.000 0.255 315 K C -0.223 176.383 176.600 0.011 0.000 0.934 315 K CA -0.935 55.277 56.287 -0.125 0.000 0.801 315 K CB 1.602 34.069 32.500 -0.055 0.000 1.137 315 K HN 0.334 nan 8.250 nan 0.000 0.424 316 N N 0.960 119.663 118.700 0.005 0.000 2.747 316 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 316 N C -1.077 174.457 175.510 0.039 0.000 1.107 316 N CA 0.376 53.434 53.050 0.013 0.000 0.707 316 N CB -1.528 36.969 38.487 0.016 0.000 1.054 316 N HN 0.591 nan 8.380 nan 0.000 0.555 317 F N 0.840 120.770 119.950 -0.034 0.000 2.541 317 F HA 0.327 4.854 4.527 -0.000 0.000 0.378 317 F C 0.154 175.893 175.800 -0.101 0.000 1.068 317 F CA -0.518 57.494 58.000 0.021 0.000 1.199 317 F CB 0.552 39.662 39.000 0.183 0.000 1.091 317 F HN -0.088 nan 8.300 nan 0.000 0.555 318 V N 9.238 128.448 119.914 -1.173 0.000 2.357 318 V HA 0.350 4.470 4.120 -0.000 0.000 0.284 318 V C -1.978 173.338 176.094 -1.296 0.000 1.018 318 V CA -1.691 59.933 62.300 -1.126 0.000 0.841 318 V CB 1.188 32.327 31.823 -1.141 0.000 0.991 318 V HN 0.666 nan 8.190 nan 0.000 0.437 319 P HA 0.327 nan 4.420 nan 0.000 0.276 319 P C -2.695 174.476 177.300 -0.215 0.000 1.244 319 P CA -1.821 61.010 63.100 -0.448 0.000 0.801 319 P CB 0.383 32.046 31.700 -0.062 0.000 1.006 320 P HA 0.131 nan 4.420 nan 0.000 0.272 320 P C 1.070 178.315 177.300 -0.092 0.000 1.223 320 P CA -0.087 62.914 63.100 -0.165 0.000 0.784 320 P CB 0.918 32.428 31.700 -0.315 0.000 0.923 321 L N -0.077 121.123 121.223 -0.038 0.000 2.156 321 L HA 0.022 4.361 4.340 -0.000 0.000 0.208 321 L C 1.456 178.348 176.870 0.038 0.000 1.095 321 L CA 1.473 56.322 54.840 0.015 0.000 0.770 321 L CB -0.419 41.638 42.059 -0.004 0.000 0.914 321 L HN 0.499 nan 8.230 nan 0.000 0.439 322 K N -0.180 120.195 120.400 -0.041 0.000 2.557 322 K HA 0.282 4.602 4.320 -0.000 0.000 0.261 322 K C -1.104 175.416 176.600 -0.133 0.000 0.932 322 K CA -0.488 55.784 56.287 -0.025 0.000 0.829 322 K CB 1.937 34.410 32.500 -0.045 0.000 1.358 322 K HN -0.077 nan 8.250 nan 0.000 0.430 323 T N 0.856 115.361 114.554 -0.081 0.000 2.855 323 T HA 0.580 4.930 4.350 -0.000 0.000 0.281 323 T C -0.224 174.366 174.700 -0.184 0.000 1.007 323 T CA -0.896 61.111 62.100 -0.154 0.000 1.009 323 T CB 0.824 69.625 68.868 -0.111 0.000 0.983 323 T HN 0.428 nan 8.240 nan 0.000 0.455 324 L N 3.135 124.129 121.223 -0.382 0.000 2.488 324 L HA 0.488 4.828 4.340 -0.000 0.000 0.250 324 L C -1.420 175.040 176.870 -0.684 0.000 1.280 324 L CA -0.704 53.574 54.840 -0.937 0.000 0.929 324 L CB -0.024 41.440 42.059 -0.992 0.000 1.200 324 L HN 0.728 nan 8.230 nan 0.000 0.495 325 Y N -0.961 119.323 120.300 -0.028 0.000 2.669 325 Y HA 0.552 5.102 4.550 -0.000 0.000 0.335 325 Y C 0.352 176.243 175.900 -0.015 0.000 1.116 325 Y CA -0.980 57.108 58.100 -0.020 0.000 1.081 325 Y CB 2.210 40.670 38.460 -0.000 0.000 1.297 325 Y HN -0.006 nan 8.280 nan 0.000 0.484 326 T N 2.571 117.249 114.554 0.208 0.000 2.794 326 T HA 0.622 4.972 4.350 -0.000 0.000 0.280 326 T C -0.707 174.041 174.700 0.080 0.000 0.987 326 T CA -0.675 61.511 62.100 0.143 0.000 0.993 326 T CB 0.875 69.872 68.868 0.216 0.000 0.939 326 T HN 0.561 nan 8.240 nan 0.000 0.449 327 V N 1.315 121.247 119.914 0.029 0.000 3.141 327 V HA 0.669 4.789 4.120 -0.000 0.000 0.312 327 V C -0.705 175.423 176.094 0.057 0.000 1.157 327 V CA -1.265 61.022 62.300 -0.022 0.000 1.041 327 V CB 1.728 33.371 31.823 -0.300 0.000 1.071 327 V HN 0.793 nan 8.190 nan 0.000 0.441 328 Q N -0.159 119.690 119.800 0.082 0.000 2.199 328 Q HA 0.327 4.667 4.340 -0.000 0.000 0.232 328 Q C 0.038 176.107 176.000 0.115 0.000 0.969 328 Q CA -0.597 55.262 55.803 0.094 0.000 0.925 328 Q CB 1.106 29.890 28.738 0.077 0.000 1.198 328 Q HN 0.785 nan 8.270 nan 0.000 0.494 329 D N 0.414 120.875 120.400 0.102 0.000 2.265 329 D HA -0.124 4.516 4.640 -0.000 0.000 0.208 329 D C 1.642 177.995 176.300 0.088 0.000 0.977 329 D CA 1.592 55.656 54.000 0.105 0.000 0.871 329 D CB -0.104 40.744 40.800 0.079 0.000 0.925 329 D HN 0.668 nan 8.370 nan 0.000 0.485 330 T N -2.517 112.079 114.554 0.069 0.000 3.118 330 T HA -0.110 4.240 4.350 -0.000 0.000 0.260 330 T C 0.943 175.644 174.700 0.002 0.000 1.139 330 T CA -0.316 61.804 62.100 0.034 0.000 1.085 330 T CB -0.550 68.332 68.868 0.023 0.000 0.934 330 T HN 0.058 nan 8.240 nan 0.000 0.518 331 Y N 3.084 123.318 120.300 -0.109 0.000 2.702 331 Y HA 0.135 4.684 4.550 -0.000 0.000 0.336 331 Y C 0.517 176.240 175.900 -0.295 0.000 1.235 331 Y CA -0.643 57.322 58.100 -0.226 0.000 1.492 331 Y CB 0.238 38.486 38.460 -0.353 0.000 1.308 331 Y HN 0.210 nan 8.280 nan 0.000 0.589 332 N N 5.121 123.257 118.700 -0.940 0.000 2.501 332 N HA 0.086 4.826 4.740 -0.000 0.000 0.245 332 N C -0.491 174.762 175.510 -0.429 0.000 0.974 332 N CA -0.479 52.273 53.050 -0.496 0.000 0.941 332 N CB 0.337 38.624 38.487 -0.334 0.000 1.122 332 N HN 0.786 nan 8.380 nan 0.000 0.507 333 Y N 1.558 121.934 120.300 0.128 0.000 2.578 333 Y HA 0.072 4.621 4.550 -0.000 0.000 0.297 333 Y C 0.477 176.604 175.900 0.379 0.000 1.176 333 Y CA -0.042 58.260 58.100 0.337 0.000 1.315 333 Y CB 0.055 38.617 38.460 0.171 0.000 1.031 333 Y HN 0.521 nan 8.280 nan 0.000 0.524 346 W N 4.075 125.522 121.300 0.245 0.000 2.274 346 W HA 0.356 5.016 4.660 -0.000 0.000 0.345 346 W C -2.087 174.579 176.519 0.245 0.000 1.265 346 W CA -0.958 56.577 57.345 0.315 0.000 1.293 346 W CB -0.959 28.657 29.460 0.260 0.000 1.175 346 W HN 0.425 nan 8.180 nan 0.000 0.577 347 P HA 0.007 nan 4.420 nan 0.000 0.231 347 P C -0.144 177.366 177.300 0.349 0.000 1.756 347 P CA 0.362 63.638 63.100 0.295 0.000 0.990 347 P CB -0.409 31.251 31.700 -0.067 0.000 1.973 348 T N -3.021 111.736 114.554 0.340 0.000 2.838 348 T HA 0.481 4.831 4.350 -0.000 0.000 0.292 348 T C 0.751 175.540 174.700 0.149 0.000 1.113 348 T CA -0.526 61.668 62.100 0.157 0.000 1.008 348 T CB 1.823 70.778 68.868 0.146 0.000 1.259 348 T HN -0.085 nan 8.240 nan 0.000 0.520 349 V N -3.294 116.633 119.914 0.022 0.000 3.426 349 V HA 0.715 4.835 4.120 -0.000 0.000 0.279 349 V C 1.033 177.165 176.094 0.063 0.000 1.544 349 V CA 0.268 62.626 62.300 0.096 0.000 1.017 349 V CB -0.685 31.253 31.823 0.192 0.000 0.821 349 V HN 2.270 nan 8.190 nan 0.000 0.432 350 A N 1.228 124.054 122.820 0.010 0.000 2.303 350 A HA -0.077 4.243 4.320 -0.000 0.000 0.286 350 A C -1.551 176.038 177.584 0.008 0.000 1.429 350 A CA 0.596 52.632 52.037 -0.002 0.000 0.738 350 A CB -2.163 16.846 19.000 0.016 0.000 1.149 350 A HN 0.665 nan 8.150 nan 0.000 0.364 351 P HA 0.207 nan 4.420 nan 0.000 0.267 351 P C 0.823 178.112 177.300 -0.019 0.000 1.205 351 P CA 0.683 63.782 63.100 -0.001 0.000 0.765 351 P CB 1.166 32.832 31.700 -0.057 0.000 0.828 352 S N 0.816 116.520 115.700 0.007 0.000 2.540 352 S HA 0.274 4.744 4.470 -0.000 0.000 0.222 352 S C 0.726 175.303 174.600 -0.038 0.000 1.008 352 S CA -0.114 58.076 58.200 -0.016 0.000 0.939 352 S CB 0.053 63.253 63.200 0.001 0.000 0.865 352 S HN 0.564 nan 8.310 nan 0.000 0.499 353 S N -0.302 115.388 115.700 -0.017 0.000 2.714 353 S HA 0.763 5.232 4.470 -0.000 0.000 0.280 353 S C -2.187 172.417 174.600 0.006 0.000 1.200 353 S CA -0.038 58.154 58.200 -0.013 0.000 0.900 353 S CB 0.988 64.191 63.200 0.005 0.000 1.235 353 S HN 1.224 nan 8.310 nan 0.000 0.512 354 A N 1.418 124.258 122.820 0.033 0.000 2.500 354 A HA 0.635 4.954 4.320 -0.000 0.000 0.291 354 A C -2.072 175.583 177.584 0.119 0.000 1.048 354 A CA -0.261 51.799 52.037 0.039 0.000 0.791 354 A CB 0.749 19.722 19.000 -0.045 0.000 1.309 354 A HN 1.124 nan 8.150 nan 0.000 0.397 355 Y N 2.551 122.861 120.300 0.017 0.000 2.373 355 Y HA 0.570 5.120 4.550 -0.000 0.000 0.336 355 Y C -0.989 174.958 175.900 0.078 0.000 0.979 355 Y CA -0.833 57.298 58.100 0.051 0.000 1.080 355 Y CB 1.928 40.446 38.460 0.097 0.000 1.190 355 Y HN 0.535 nan 8.280 nan 0.000 0.446 356 V N 7.892 127.499 119.914 -0.512 0.000 2.405 356 V HA 0.006 4.126 4.120 -0.000 0.000 0.264 356 V C -0.519 175.281 176.094 -0.490 0.000 1.048 356 V CA -0.346 61.736 62.300 -0.362 0.000 0.966 356 V CB -0.195 31.432 31.823 -0.327 0.000 1.015 356 V HN 0.718 nan 8.190 nan 0.000 0.477 357 Y N 5.581 125.777 120.300 -0.173 0.000 2.480 357 Y HA 0.174 4.724 4.550 -0.000 0.000 0.341 357 Y C 1.208 177.135 175.900 0.045 0.000 1.031 357 Y CA -0.008 58.117 58.100 0.042 0.000 1.295 357 Y CB 0.623 39.263 38.460 0.300 0.000 1.162 357 Y HN 0.603 nan 8.280 nan 0.000 0.523 358 K N 4.851 124.963 120.400 -0.480 0.000 2.374 358 K HA 0.249 4.569 4.320 -0.000 0.000 0.196 358 K C 1.241 177.576 176.600 -0.441 0.000 1.023 358 K CA 0.412 56.493 56.287 -0.345 0.000 1.103 358 K CB 0.178 32.530 32.500 -0.246 0.000 0.848 358 K HN 1.082 nan 8.250 nan 0.000 0.528 359 G N 1.072 109.292 108.800 -0.966 0.000 2.556 359 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.283 359 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.283 359 G C 0.342 175.070 174.900 -0.285 0.000 1.177 359 G CA -0.319 44.457 45.100 -0.539 0.000 0.978 359 G HN 0.709 nan 8.290 nan 0.000 0.554 360 G N -1.708 107.013 108.800 -0.131 0.000 2.331 360 G HA2 0.477 4.437 3.960 -0.000 0.000 0.402 360 G HA3 0.477 4.437 3.960 -0.000 0.000 0.402 360 G C 0.639 175.509 174.900 -0.049 0.000 1.275 360 G CA 0.800 45.842 45.100 -0.097 0.000 1.003 360 G HN 1.863 nan 8.290 nan 0.000 0.500 361 K N -0.276 120.097 120.400 -0.044 0.000 2.280 361 K HA 0.040 4.360 4.320 -0.000 0.000 0.202 361 K C 1.066 177.652 176.600 -0.022 0.000 1.047 361 K CA 1.568 57.839 56.287 -0.027 0.000 0.942 361 K CB -0.040 32.446 32.500 -0.024 0.000 0.739 361 K HN 0.339 nan 8.250 nan 0.000 0.457 362 K N 1.296 121.681 120.400 -0.025 0.000 2.861 362 K HA 0.296 4.616 4.320 -0.000 0.000 0.210 362 K C -0.589 176.003 176.600 -0.013 0.000 1.112 362 K CA -0.386 55.885 56.287 -0.027 0.000 1.076 362 K CB 1.301 33.780 32.500 -0.035 0.000 0.853 362 K HN 0.209 nan 8.250 nan 0.000 0.463 363 A N 1.209 124.039 122.820 0.017 0.000 2.561 363 A HA 0.049 4.369 4.320 -0.000 0.000 0.234 363 A C 0.274 177.879 177.584 0.036 0.000 1.055 363 A CA 0.038 52.136 52.037 0.102 0.000 0.756 363 A CB -0.187 18.885 19.000 0.121 0.000 0.986 363 A HN 0.431 nan 8.150 nan 0.000 0.505 364 I N 1.960 122.522 120.570 -0.012 0.000 2.471 364 I HA 0.049 4.219 4.170 -0.000 0.000 0.286 364 I C 0.845 176.849 176.117 -0.189 0.000 1.079 364 I CA 0.133 61.206 61.300 -0.379 0.000 1.398 364 I CB 0.587 37.889 38.000 -1.163 0.000 1.403 364 I HN 0.630 nan 8.210 nan 0.000 0.530 365 T N 5.626 120.110 114.554 -0.116 0.000 2.905 365 T HA 0.154 4.504 4.350 -0.000 0.000 0.299 365 T C 1.187 175.987 174.700 0.167 0.000 1.024 365 T CA 1.059 63.174 62.100 0.026 0.000 1.151 365 T CB 0.523 69.394 68.868 0.004 0.000 0.987 365 T HN 1.095 nan 8.240 nan 0.000 0.535 366 G N 2.526 111.457 108.800 0.219 0.000 2.176 366 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.253 366 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.253 366 G C 0.410 175.542 174.900 0.386 0.000 0.979 366 G CA -0.188 45.074 45.100 0.271 0.000 0.641 366 G HN 0.742 nan 8.290 nan 0.000 0.530 367 W N 1.771 123.107 121.300 0.061 0.000 3.325 367 W HA 0.594 5.254 4.660 -0.000 0.000 0.370 367 W C 0.689 177.322 176.519 0.190 0.000 1.169 367 W CA -0.901 56.472 57.345 0.046 0.000 1.874 367 W CB 0.018 29.375 29.460 -0.172 0.000 1.076 367 W HN 0.248 nan 8.180 nan 0.000 0.684 368 E N 0.331 120.734 120.200 0.339 0.000 2.442 368 E HA -0.063 4.287 4.350 -0.000 0.000 0.262 368 E C 0.586 177.281 176.600 0.158 0.000 1.004 368 E CA 0.623 57.169 56.400 0.244 0.000 0.928 368 E CB -0.168 29.615 29.700 0.139 0.000 0.937 368 E HN 0.159 nan 8.360 nan 0.000 0.446 369 N N 0.147 118.935 118.700 0.146 0.000 2.716 369 N HA -0.206 4.533 4.740 -0.000 0.000 0.250 369 N C -0.982 174.572 175.510 0.073 0.000 1.033 369 N CA 0.836 53.890 53.050 0.006 0.000 0.727 369 N CB -1.342 36.881 38.487 -0.440 0.000 0.950 369 N HN 0.558 nan 8.380 nan 0.000 0.541 370 T N -2.284 112.391 114.554 0.202 0.000 2.929 370 T HA 0.621 4.971 4.350 -0.000 0.000 0.284 370 T C -0.137 174.653 174.700 0.151 0.000 1.014 370 T CA -1.025 61.134 62.100 0.099 0.000 1.051 370 T CB 2.399 71.237 68.868 -0.049 0.000 1.028 370 T HN 0.179 nan 8.240 nan 0.000 0.485 371 L N 2.468 123.731 121.223 0.067 0.000 2.305 371 L HA 0.551 4.891 4.340 -0.000 0.000 0.284 371 L C -1.015 175.886 176.870 0.052 0.000 1.013 371 L CA -0.867 54.011 54.840 0.065 0.000 0.819 371 L CB 0.844 42.921 42.059 0.030 0.000 1.227 371 L HN 0.680 nan 8.230 nan 0.000 0.417 372 L N 6.142 127.444 121.223 0.132 0.000 2.276 372 L HA 0.554 4.894 4.340 -0.000 0.000 0.286 372 L C -0.753 176.195 176.870 0.130 0.000 1.061 372 L CA -0.807 54.108 54.840 0.125 0.000 0.807 372 L CB 1.468 43.666 42.059 0.231 0.000 1.177 372 L HN 0.331 nan 8.230 nan 0.000 0.429 373 V N 4.648 124.633 119.914 0.118 0.000 2.380 373 V HA 0.302 4.422 4.120 -0.000 0.000 0.286 373 V C -2.154 174.046 176.094 0.175 0.000 1.015 373 V CA -1.579 60.798 62.300 0.129 0.000 0.834 373 V CB 1.694 33.579 31.823 0.104 0.000 1.009 373 V HN 0.595 nan 8.190 nan 0.000 0.428 374 P HA 0.184 nan 4.420 nan 0.000 0.275 374 P C -0.408 176.999 177.300 0.178 0.000 1.227 374 P CA 0.096 63.273 63.100 0.128 0.000 0.781 374 P CB 1.359 33.121 31.700 0.104 0.000 0.906 375 S N 2.479 118.306 115.700 0.212 0.000 2.449 375 S HA 0.338 4.808 4.470 -0.000 0.000 0.310 375 S C 1.139 175.806 174.600 0.111 0.000 1.096 375 S CA -0.787 57.522 58.200 0.182 0.000 1.095 375 S CB 0.100 63.418 63.200 0.198 0.000 1.007 375 S HN 0.292 nan 8.310 nan 0.000 0.474 376 L N 4.498 125.756 121.223 0.058 0.000 2.049 376 L HA 0.150 4.490 4.340 -0.000 0.000 0.203 376 L C 2.566 179.411 176.870 -0.041 0.000 1.074 376 L CA 0.891 55.735 54.840 0.006 0.000 0.749 376 L CB -0.330 41.734 42.059 0.009 0.000 0.907 376 L HN 0.648 nan 8.230 nan 0.000 0.439 377 K N -0.283 120.098 120.400 -0.031 0.000 2.155 377 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 377 K C 2.101 178.624 176.600 -0.128 0.000 1.052 377 K CA 0.833 57.081 56.287 -0.066 0.000 0.948 377 K CB 0.266 32.745 32.500 -0.035 0.000 0.728 377 K HN 0.085 nan 8.250 nan 0.000 0.448 378 R N -0.774 119.632 120.500 -0.157 0.000 2.290 378 R HA 0.110 4.450 4.340 -0.000 0.000 0.197 378 R C 0.687 176.851 176.300 -0.227 0.000 0.913 378 R CA 0.790 56.695 56.100 -0.325 0.000 1.040 378 R CB 0.271 30.225 30.300 -0.577 0.000 0.992 378 R HN 0.384 nan 8.270 nan 0.000 0.500 379 G N 1.933 110.644 108.800 -0.149 0.000 2.314 379 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.292 379 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.292 379 G C 0.106 175.056 174.900 0.083 0.000 1.059 379 G CA 0.593 45.577 45.100 -0.194 0.000 0.982 379 G HN 0.309 nan 8.290 nan 0.000 0.505 380 V N -2.810 117.222 119.914 0.197 0.000 3.130 380 V HA 0.860 4.980 4.120 -0.000 0.000 0.310 380 V C 0.021 176.134 176.094 0.031 0.000 1.158 380 V CA -1.939 60.432 62.300 0.119 0.000 1.029 380 V CB 2.285 33.964 31.823 -0.240 0.000 1.057 380 V HN 0.290 nan 8.190 nan 0.000 0.436 381 I N 2.149 122.619 120.570 -0.167 0.000 2.339 381 I HA 0.474 4.644 4.170 -0.000 0.000 0.290 381 I C -0.508 175.475 176.117 -0.223 0.000 0.994 381 I CA -0.272 60.931 61.300 -0.162 0.000 1.191 381 I CB 0.983 38.903 38.000 -0.132 0.000 1.343 381 I HN 0.598 nan 8.210 nan 0.000 0.458 382 F N 5.170 125.105 119.950 -0.026 0.000 2.375 382 F HA 0.412 4.939 4.527 -0.000 0.000 0.333 382 F C 1.016 176.722 175.800 -0.157 0.000 1.104 382 F CA -0.364 57.595 58.000 -0.067 0.000 1.149 382 F CB 0.920 39.906 39.000 -0.024 0.000 1.190 382 F HN 0.370 nan 8.300 nan 0.000 0.533 383 R N 4.179 124.656 120.500 -0.038 0.000 2.343 383 R HA 0.597 4.937 4.340 -0.000 0.000 0.320 383 R C -1.551 174.669 176.300 -0.134 0.000 0.956 383 R CA -0.426 55.522 56.100 -0.254 0.000 0.836 383 R CB 0.671 30.582 30.300 -0.650 0.000 1.151 383 R HN 0.719 nan 8.270 nan 0.000 0.450 384 I N 4.534 125.045 120.570 -0.099 0.000 2.382 384 I HA 0.256 4.426 4.170 -0.000 0.000 0.286 384 I C -0.189 175.891 176.117 -0.062 0.000 1.002 384 I CA -0.836 60.427 61.300 -0.063 0.000 1.135 384 I CB 1.845 39.816 38.000 -0.048 0.000 1.288 384 I HN 0.475 nan 8.210 nan 0.000 0.448 385 K N 5.954 126.323 120.400 -0.052 0.000 2.237 385 K HA 0.616 4.936 4.320 -0.000 0.000 0.270 385 K C -1.208 175.338 176.600 -0.090 0.000 1.015 385 K CA -0.142 56.120 56.287 -0.041 0.000 0.949 385 K CB 0.854 33.373 32.500 0.031 0.000 0.976 385 K HN 0.423 nan 8.250 nan 0.000 0.472 386 L N 2.315 123.413 121.223 -0.209 0.000 2.283 386 L HA 0.337 4.677 4.340 -0.000 0.000 0.259 386 L C -0.200 176.242 176.870 -0.712 0.000 1.027 386 L CA -0.762 53.842 54.840 -0.393 0.000 0.828 386 L CB 1.485 43.383 42.059 -0.267 0.000 1.380 386 L HN 0.868 nan 8.230 nan 0.000 0.425 387 D N -0.006 119.828 120.400 -0.943 0.000 2.384 387 D HA 0.073 4.713 4.640 -0.000 0.000 0.244 387 D C -2.132 173.821 176.300 -0.578 0.000 1.251 387 D CA -1.214 52.261 54.000 -0.876 0.000 0.961 387 D CB 0.750 41.156 40.800 -0.656 0.000 1.116 387 D HN 0.227 nan 8.370 nan 0.000 0.484 388 P HA -0.057 nan 4.420 nan 0.000 0.225 388 P C 1.107 178.238 177.300 -0.282 0.000 1.148 388 P CA 1.636 64.543 63.100 -0.321 0.000 0.779 388 P CB -0.060 31.566 31.700 -0.124 0.000 0.780 389 T N -6.517 107.920 114.554 -0.196 0.000 3.086 389 T HA 0.027 4.377 4.350 -0.000 0.000 0.250 389 T C 0.284 175.035 174.700 0.084 0.000 1.074 389 T CA -0.420 61.669 62.100 -0.019 0.000 0.988 389 T CB -1.177 67.688 68.868 -0.006 0.000 0.988 389 T HN 0.023 nan 8.240 nan 0.000 0.530 390 Y N 0.976 121.221 120.300 -0.092 0.000 3.168 390 Y HA -0.252 4.298 4.550 -0.000 0.000 0.207 390 Y C 1.579 177.430 175.900 -0.083 0.000 1.280 390 Y CA 0.444 58.486 58.100 -0.096 0.000 1.235 390 Y CB -2.724 35.695 38.460 -0.069 0.000 1.370 390 Y HN 0.328 nan 8.280 nan 0.000 0.537 391 S N -2.032 113.654 115.700 -0.022 0.000 2.497 391 S HA 0.134 4.604 4.470 -0.000 0.000 0.221 391 S C 0.847 175.427 174.600 -0.032 0.000 1.037 391 S CA 0.843 59.036 58.200 -0.012 0.000 0.920 391 S CB 0.949 64.138 63.200 -0.018 0.000 0.800 391 S HN 0.517 nan 8.310 nan 0.000 0.505 392 T N 1.821 116.319 114.554 -0.094 0.000 2.894 392 T HA 0.450 4.800 4.350 -0.000 0.000 0.309 392 T C -0.784 173.826 174.700 -0.150 0.000 1.208 392 T CA -0.595 61.458 62.100 -0.079 0.000 1.016 392 T CB 1.577 70.424 68.868 -0.035 0.000 1.192 392 T HN 0.193 nan 8.240 nan 0.000 0.491 393 T N 1.710 116.229 114.554 -0.059 0.000 2.904 393 T HA 0.578 4.927 4.350 -0.000 0.000 0.290 393 T C -0.931 173.796 174.700 0.045 0.000 1.018 393 T CA -0.386 61.684 62.100 -0.051 0.000 1.075 393 T CB 0.350 69.217 68.868 -0.001 0.000 0.986 393 T HN 0.428 nan 8.240 nan 0.000 0.523 394 Y N 1.538 121.819 120.300 -0.033 0.000 2.352 394 Y HA 0.383 4.933 4.550 -0.000 0.000 0.339 394 Y C 1.054 176.936 175.900 -0.029 0.000 0.992 394 Y CA -1.188 56.893 58.100 -0.032 0.000 1.100 394 Y CB 0.534 38.970 38.460 -0.040 0.000 1.192 394 Y HN 0.918 nan 8.280 nan 0.000 0.458 395 D N 0.564 121.044 120.400 0.134 0.000 3.254 395 D HA -0.264 4.376 4.640 -0.000 0.000 0.216 395 D C -0.870 175.457 176.300 0.044 0.000 1.556 395 D CA 1.188 55.221 54.000 0.055 0.000 1.105 395 D CB -0.312 40.505 40.800 0.028 0.000 0.682 395 D HN 0.467 nan 8.370 nan 0.000 0.810 396 D N -0.304 120.111 120.400 0.024 0.000 2.506 396 D HA 0.649 5.289 4.640 -0.000 0.000 0.254 396 D C -0.442 175.862 176.300 0.007 0.000 1.089 396 D CA -0.185 53.826 54.000 0.019 0.000 1.050 396 D CB 0.709 41.523 40.800 0.023 0.000 1.221 396 D HN 0.495 nan 8.370 nan 0.000 0.589 397 A N 0.396 123.212 122.820 -0.006 0.000 2.302 397 A HA 0.463 4.783 4.320 -0.000 0.000 0.295 397 A C -0.332 177.388 177.584 0.227 0.000 1.235 397 A CA -0.461 51.576 52.037 0.000 0.000 0.876 397 A CB -0.037 18.754 19.000 -0.348 0.000 1.133 397 A HN 0.264 nan 8.150 nan 0.000 0.533 398 V N 6.531 126.556 119.914 0.185 0.000 2.383 398 V HA 0.320 4.440 4.120 -0.000 0.000 0.275 398 V C -1.951 174.191 176.094 0.081 0.000 1.036 398 V CA -1.431 60.929 62.300 0.100 0.000 0.889 398 V CB 1.203 32.994 31.823 -0.053 0.000 0.985 398 V HN 0.826 nan 8.190 nan 0.000 0.459 399 P HA 0.439 nan 4.420 nan 0.000 0.278 399 P C -0.929 176.189 177.300 -0.305 0.000 1.238 399 P CA -0.339 62.573 63.100 -0.313 0.000 0.794 399 P CB 1.189 32.752 31.700 -0.229 0.000 0.955 400 M N 1.137 120.491 119.600 -0.409 0.000 2.575 400 M HA 0.387 4.867 4.480 -0.000 0.000 0.284 400 M C -0.334 175.645 176.300 -0.535 0.000 1.253 400 M CA -0.635 54.277 55.300 -0.646 0.000 0.861 400 M CB 1.773 33.761 32.600 -1.020 0.000 1.733 400 M HN 0.172 nan 8.290 nan 0.000 0.462 401 F N -0.899 118.862 119.950 -0.315 0.000 3.074 401 F HA -0.211 4.316 4.527 -0.000 0.000 0.287 401 F C 0.424 176.210 175.800 -0.023 0.000 0.932 401 F CA 0.132 57.929 58.000 -0.339 0.000 0.995 401 F CB -1.456 37.012 39.000 -0.887 0.000 0.966 401 F HN 0.527 nan 8.300 nan 0.000 0.721 402 K N 2.359 122.811 120.400 0.086 0.000 2.491 402 K HA 0.356 4.676 4.320 -0.000 0.000 0.279 402 K C 0.168 176.850 176.600 0.137 0.000 1.026 402 K CA 0.878 57.234 56.287 0.114 0.000 1.070 402 K CB 0.589 33.133 32.500 0.073 0.000 0.887 402 K HN 0.444 nan 8.250 nan 0.000 0.481 403 S N 2.705 118.461 115.700 0.093 0.000 2.615 403 S HA 0.372 4.842 4.470 -0.000 0.000 0.269 403 S C -1.054 173.503 174.600 -0.072 0.000 1.161 403 S CA -1.182 57.042 58.200 0.040 0.000 0.817 403 S CB 0.721 63.984 63.200 0.105 0.000 1.131 403 S HN 0.488 nan 8.310 nan 0.000 0.467 404 N N 2.342 121.003 118.700 -0.063 0.000 3.303 404 N HA 0.385 5.125 4.740 -0.000 0.000 0.304 404 N C -1.037 174.386 175.510 -0.145 0.000 1.302 404 N CA -0.053 52.941 53.050 -0.094 0.000 1.213 404 N CB -0.733 37.721 38.487 -0.054 0.000 1.481 404 N HN 0.440 nan 8.380 nan 0.000 0.546 405 N N 0.305 118.843 118.700 -0.270 0.000 2.284 405 N HA 0.318 5.058 4.740 -0.000 0.000 0.289 405 N C -0.514 174.727 175.510 -0.449 0.000 1.179 405 N CA -0.511 52.320 53.050 -0.365 0.000 0.774 405 N CB 2.048 40.233 38.487 -0.504 0.000 1.548 405 N HN 0.086 nan 8.380 nan 0.000 0.473 406 R N 1.672 122.000 120.500 -0.287 0.000 2.230 406 R HA 0.270 4.610 4.340 -0.000 0.000 0.337 406 R C -0.600 175.627 176.300 -0.122 0.000 1.063 406 R CA -0.336 55.654 56.100 -0.183 0.000 0.935 406 R CB 0.207 30.456 30.300 -0.085 0.000 1.121 406 R HN 0.471 nan 8.270 nan 0.000 0.486 407 Y N 1.742 122.046 120.300 0.006 0.000 2.436 407 Y HA 0.004 4.553 4.550 -0.000 0.000 0.336 407 Y C 1.575 177.476 175.900 0.002 0.000 1.049 407 Y CA -0.290 57.819 58.100 0.015 0.000 1.294 407 Y CB 0.871 39.345 38.460 0.023 0.000 1.179 407 Y HN 0.430 nan 8.280 nan 0.000 0.520 408 R N 1.046 121.641 120.500 0.158 0.000 2.195 408 R HA 0.152 4.492 4.340 -0.000 0.000 0.197 408 R C -0.878 175.417 176.300 -0.008 0.000 0.990 408 R CA 0.843 56.966 56.100 0.039 0.000 1.048 408 R CB 0.452 30.759 30.300 0.010 0.000 0.997 408 R HN 0.717 nan 8.270 nan 0.000 0.502 409 D N -1.667 118.752 120.400 0.032 0.000 2.653 409 D HA 0.354 4.994 4.640 -0.000 0.000 0.258 409 D C -1.991 174.316 176.300 0.011 0.000 1.252 409 D CA -0.329 53.675 54.000 0.007 0.000 0.777 409 D CB 2.107 42.900 40.800 -0.012 0.000 1.339 409 D HN -0.153 nan 8.370 nan 0.000 0.422 410 V N 2.361 122.257 119.914 -0.030 0.000 2.891 410 V HA 0.762 4.882 4.120 -0.000 0.000 0.304 410 V C -1.148 174.717 176.094 -0.381 0.000 1.171 410 V CA -0.480 61.757 62.300 -0.105 0.000 0.943 410 V CB 1.593 33.369 31.823 -0.079 0.000 1.037 410 V HN 0.628 nan 8.190 nan 0.000 0.427 411 I N 3.477 123.798 120.570 -0.415 0.000 3.279 411 I HA 1.065 5.235 4.170 -0.000 0.000 0.315 411 I C -0.510 175.445 176.117 -0.271 0.000 1.187 411 I CA -0.930 59.828 61.300 -0.903 0.000 0.953 411 I CB 2.127 39.962 38.000 -0.275 0.000 1.279 411 I HN 0.831 nan 8.210 nan 0.000 0.465 412 A N 1.347 124.150 122.820 -0.028 0.000 2.423 412 A HA 0.801 5.121 4.320 -0.000 0.000 0.304 412 A C -0.196 177.487 177.584 0.165 0.000 1.104 412 A CA -0.334 51.853 52.037 0.250 0.000 0.757 412 A CB 1.410 20.689 19.000 0.464 0.000 1.313 412 A HN 0.983 nan 8.150 nan 0.000 0.423 413 S N 1.057 116.826 115.700 0.115 0.000 2.600 413 S HA 0.328 4.797 4.470 -0.000 0.000 0.265 413 S C -1.927 172.412 174.600 -0.436 0.000 1.325 413 S CA -0.511 57.509 58.200 -0.300 0.000 1.002 413 S CB 0.201 63.379 63.200 -0.038 0.000 0.921 413 S HN 0.407 nan 8.310 nan 0.000 0.554 414 P HA -0.077 nan 4.420 nan 0.000 0.216 414 P C 0.547 177.701 177.300 -0.243 0.000 1.150 414 P CA 1.209 64.032 63.100 -0.461 0.000 0.843 414 P CB -0.049 31.384 31.700 -0.446 0.000 0.787 415 D N -2.134 118.161 120.400 -0.176 0.000 2.269 415 D HA 0.034 4.674 4.640 -0.000 0.000 0.208 415 D C 1.751 178.011 176.300 -0.067 0.000 0.963 415 D CA 1.488 55.432 54.000 -0.095 0.000 0.864 415 D CB -0.477 40.292 40.800 -0.053 0.000 0.936 415 D HN 0.190 nan 8.370 nan 0.000 0.505 416 G N 1.109 109.880 108.800 -0.048 0.000 2.194 416 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.236 416 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.236 416 G C 0.880 175.878 174.900 0.163 0.000 0.987 416 G CA 0.479 45.621 45.100 0.070 0.000 0.635 416 G HN 0.444 nan 8.290 nan 0.000 0.520 417 N N 0.180 118.906 118.700 0.043 0.000 2.353 417 N HA 0.189 4.929 4.740 -0.000 0.000 0.185 417 N C 0.362 175.884 175.510 0.020 0.000 1.098 417 N CA 0.908 53.953 53.050 -0.009 0.000 0.872 417 N CB 0.512 38.967 38.487 -0.055 0.000 0.970 417 N HN 0.449 nan 8.380 nan 0.000 0.467 418 V N 1.673 121.595 119.914 0.013 0.000 2.540 418 V HA 0.437 4.557 4.120 -0.000 0.000 0.302 418 V C -0.198 175.798 176.094 -0.165 0.000 1.035 418 V CA -0.834 61.404 62.300 -0.104 0.000 0.873 418 V CB 2.150 33.836 31.823 -0.230 0.000 0.992 418 V HN 0.042 nan 8.190 nan 0.000 0.428 419 L N 4.707 125.810 121.223 -0.199 0.000 2.317 419 L HA 0.604 4.944 4.340 -0.000 0.000 0.281 419 L C -1.284 175.354 176.870 -0.386 0.000 1.024 419 L CA -0.617 54.128 54.840 -0.158 0.000 0.810 419 L CB 1.591 43.608 42.059 -0.068 0.000 1.240 419 L HN 0.551 nan 8.230 nan 0.000 0.427 420 Y N 1.922 122.227 120.300 0.009 0.000 2.335 420 Y HA 0.599 5.149 4.550 -0.000 0.000 0.338 420 Y C -0.089 175.788 175.900 -0.039 0.000 0.977 420 Y CA -0.842 57.251 58.100 -0.013 0.000 1.114 420 Y CB 2.049 40.540 38.460 0.052 0.000 1.182 420 Y HN 0.150 nan 8.280 nan 0.000 0.463 421 V N 4.713 124.677 119.914 0.083 0.000 2.823 421 V HA 0.473 4.593 4.120 -0.000 0.000 0.312 421 V C -0.435 175.720 176.094 0.102 0.000 1.072 421 V CA -1.106 61.233 62.300 0.066 0.000 0.937 421 V CB 2.295 34.141 31.823 0.038 0.000 1.013 421 V HN 0.601 nan 8.190 nan 0.000 0.430 422 L N 3.136 124.425 121.223 0.111 0.000 2.322 422 L HA 0.769 5.109 4.340 -0.000 0.000 0.279 422 L C 0.225 177.184 176.870 0.149 0.000 1.036 422 L CA -0.301 54.601 54.840 0.103 0.000 0.807 422 L CB 2.170 44.271 42.059 0.070 0.000 1.226 422 L HN 0.865 nan 8.230 nan 0.000 0.433 423 T N -2.801 111.818 114.554 0.108 0.000 2.887 423 T HA 0.420 4.770 4.350 -0.000 0.000 0.288 423 T C -0.519 174.201 174.700 0.034 0.000 1.021 423 T CA -1.060 61.087 62.100 0.079 0.000 1.000 423 T CB 1.949 70.845 68.868 0.046 0.000 1.034 423 T HN 0.267 nan 8.240 nan 0.000 0.467 424 D N 1.326 121.733 120.400 0.011 0.000 2.368 424 D HA 0.225 4.865 4.640 -0.000 0.000 0.240 424 D C 1.263 177.562 176.300 -0.001 0.000 1.169 424 D CA -0.139 53.868 54.000 0.011 0.000 0.906 424 D CB 0.955 41.757 40.800 0.003 0.000 1.187 424 D HN 0.641 nan 8.370 nan 0.000 0.435 425 T N -0.224 114.333 114.554 0.004 0.000 2.896 425 T HA 0.225 4.575 4.350 -0.000 0.000 0.263 425 T C 0.485 175.178 174.700 -0.013 0.000 1.050 425 T CA 1.061 63.159 62.100 -0.004 0.000 1.140 425 T CB 0.195 69.062 68.868 -0.001 0.000 0.877 425 T HN 0.528 nan 8.240 nan 0.000 0.457 426 A N -0.993 121.820 122.820 -0.012 0.000 2.602 426 A HA 0.780 5.100 4.320 -0.000 0.000 0.290 426 A C -0.093 177.478 177.584 -0.020 0.000 1.114 426 A CA -0.087 51.939 52.037 -0.018 0.000 0.683 426 A CB 1.128 20.119 19.000 -0.015 0.000 1.281 426 A HN 0.692 nan 8.150 nan 0.000 0.416 427 G N 0.069 108.852 108.800 -0.028 0.000 2.334 427 G HA2 0.279 4.239 3.960 -0.000 0.000 0.315 427 G HA3 0.279 4.239 3.960 -0.000 0.000 0.315 427 G C -1.748 173.125 174.900 -0.044 0.000 1.284 427 G CA -0.736 44.345 45.100 -0.032 0.000 0.985 427 G HN 0.950 nan 8.290 nan 0.000 0.504 428 N N -1.000 117.670 118.700 -0.050 0.000 2.466 428 N HA 0.735 5.475 4.740 -0.000 0.000 0.294 428 N C -0.826 174.640 175.510 -0.073 0.000 1.129 428 N CA -0.284 52.729 53.050 -0.062 0.000 0.931 428 N CB 2.176 40.622 38.487 -0.068 0.000 1.193 428 N HN 0.943 nan 8.380 nan 0.000 0.500 429 V N 0.349 120.215 119.914 -0.079 0.000 3.048 429 V HA 0.223 4.343 4.120 -0.000 0.000 0.303 429 V C -1.074 174.966 176.094 -0.090 0.000 1.214 429 V CA -0.774 61.468 62.300 -0.096 0.000 0.984 429 V CB 2.427 34.180 31.823 -0.116 0.000 1.054 429 V HN 0.690 nan 8.190 nan 0.000 0.430 430 Q N 4.436 124.172 119.800 -0.107 0.000 2.286 430 Q HA 0.386 4.726 4.340 -0.000 0.000 0.257 430 Q C -0.265 175.690 176.000 -0.075 0.000 0.941 430 Q CA -0.292 55.456 55.803 -0.092 0.000 0.912 430 Q CB 0.934 29.598 28.738 -0.122 0.000 1.192 430 Q HN 0.678 nan 8.270 nan 0.000 0.410 431 K N 2.835 123.210 120.400 -0.043 0.000 2.155 431 K HA 0.077 4.397 4.320 -0.000 0.000 0.237 431 K C 0.295 176.896 176.600 0.001 0.000 1.040 431 K CA -0.767 55.507 56.287 -0.023 0.000 0.912 431 K CB 0.431 32.923 32.500 -0.013 0.000 1.137 431 K HN 0.622 nan 8.250 nan 0.000 0.498 432 D N 1.616 122.026 120.400 0.017 0.000 2.149 432 D HA -0.167 4.473 4.640 -0.000 0.000 0.198 432 D C 1.068 177.396 176.300 0.046 0.000 0.990 432 D CA 1.550 55.575 54.000 0.041 0.000 0.839 432 D CB -0.248 40.575 40.800 0.039 0.000 0.948 432 D HN 0.574 nan 8.370 nan 0.000 0.460 433 D N -1.402 119.017 120.400 0.031 0.000 2.328 433 D HA 0.155 4.795 4.640 -0.000 0.000 0.226 433 D C 1.523 177.844 176.300 0.035 0.000 1.066 433 D CA 0.694 54.713 54.000 0.032 0.000 0.861 433 D CB 0.011 40.824 40.800 0.021 0.000 0.912 433 D HN 0.221 nan 8.370 nan 0.000 0.521 434 G N 0.031 108.852 108.800 0.036 0.000 2.241 434 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.244 434 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.244 434 G C 0.521 175.429 174.900 0.013 0.000 0.998 434 G CA 0.395 45.517 45.100 0.037 0.000 0.621 434 G HN 0.844 nan 8.290 nan 0.000 0.519 435 S N -0.596 115.107 115.700 0.004 0.000 2.614 435 S HA 0.704 5.174 4.470 -0.000 0.000 0.265 435 S C 0.422 175.009 174.600 -0.023 0.000 1.303 435 S CA 0.054 58.249 58.200 -0.008 0.000 1.000 435 S CB 2.333 65.530 63.200 -0.006 0.000 0.935 435 S HN 1.593 nan 8.310 nan 0.000 0.551 436 V N 0.862 120.757 119.914 -0.032 0.000 2.617 436 V HA 0.707 4.827 4.120 -0.000 0.000 0.298 436 V C -0.018 176.052 176.094 -0.040 0.000 1.048 436 V CA 0.019 62.292 62.300 -0.046 0.000 0.964 436 V CB 1.622 33.409 31.823 -0.059 0.000 1.004 436 V HN 1.165 nan 8.190 nan 0.000 0.466 437 T N 3.652 118.179 114.554 -0.045 0.000 2.900 437 T HA 0.438 4.788 4.350 -0.000 0.000 0.295 437 T C 0.125 174.798 174.700 -0.045 0.000 1.044 437 T CA -0.266 61.810 62.100 -0.040 0.000 0.995 437 T CB 1.167 70.015 68.868 -0.034 0.000 1.072 437 T HN 0.951 nan 8.240 nan 0.000 0.473 438 N N 1.115 119.792 118.700 -0.039 0.000 2.214 438 N HA 0.145 4.885 4.740 -0.000 0.000 0.214 438 N C -0.171 175.318 175.510 -0.035 0.000 1.132 438 N CA -0.350 52.676 53.050 -0.039 0.000 0.856 438 N CB 0.351 38.817 38.487 -0.036 0.000 1.020 438 N HN 0.368 nan 8.380 nan 0.000 0.509 439 T N 2.084 116.618 114.554 -0.033 0.000 2.875 439 T HA 0.300 4.650 4.350 -0.000 0.000 0.307 439 T C 0.029 174.708 174.700 -0.035 0.000 1.013 439 T CA -0.439 61.644 62.100 -0.029 0.000 0.970 439 T CB 0.072 68.927 68.868 -0.022 0.000 0.986 439 T HN 0.156 nan 8.240 nan 0.000 0.536 440 L N 2.869 124.069 121.223 -0.039 0.000 2.305 440 L HA 0.345 4.685 4.340 -0.000 0.000 0.281 440 L C 1.900 178.747 176.870 -0.038 0.000 1.085 440 L CA -0.550 54.260 54.840 -0.050 0.000 0.813 440 L CB 0.988 43.013 42.059 -0.057 0.000 1.157 440 L HN 0.607 nan 8.230 nan 0.000 0.436 441 E N 2.731 122.908 120.200 -0.039 0.000 2.077 441 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 441 E C -0.033 176.559 176.600 -0.014 0.000 0.989 441 E CA 1.319 57.708 56.400 -0.018 0.000 0.800 441 E CB 0.263 29.960 29.700 -0.005 0.000 0.746 441 E HN 0.700 nan 8.360 nan 0.000 0.452 442 N N 1.287 119.975 118.700 -0.020 0.000 2.841 442 N HA 0.242 4.981 4.740 -0.000 0.000 0.257 442 N C -2.759 172.741 175.510 -0.016 0.000 1.396 442 N CA -1.318 51.726 53.050 -0.011 0.000 0.823 442 N CB 1.765 40.254 38.487 0.003 0.000 1.162 442 N HN 0.026 nan 8.380 nan 0.000 0.503 443 P HA 0.082 nan 4.420 nan 0.000 0.265 443 P C 0.745 178.040 177.300 -0.008 0.000 1.193 443 P CA 0.350 63.440 63.100 -0.017 0.000 0.765 443 P CB 0.497 32.187 31.700 -0.017 0.000 0.823 444 G N 2.377 111.176 108.800 -0.002 0.000 2.306 444 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.274 444 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.274 444 G C -0.089 174.814 174.900 0.006 0.000 0.890 444 G CA 0.083 45.186 45.100 0.006 0.000 1.298 444 G HN 0.517 nan 8.290 nan 0.000 0.445 445 S N -0.554 115.155 115.700 0.014 0.000 2.634 445 S HA 0.732 5.202 4.470 -0.000 0.000 0.296 445 S C -0.507 174.109 174.600 0.025 0.000 1.104 445 S CA -0.807 57.400 58.200 0.011 0.000 0.920 445 S CB 2.100 65.302 63.200 0.003 0.000 1.111 445 S HN 0.996 nan 8.310 nan 0.000 0.493 446 L N 2.510 123.741 121.223 0.015 0.000 2.294 446 L HA 0.670 5.010 4.340 -0.000 0.000 0.283 446 L C -1.487 175.384 176.870 0.001 0.000 1.015 446 L CA -0.067 54.791 54.840 0.030 0.000 0.831 446 L CB 0.020 42.097 42.059 0.031 0.000 1.217 446 L HN 0.601 nan 8.230 nan 0.000 0.420 447 I N 4.635 125.183 120.570 -0.036 0.000 2.693 447 I HA 0.529 4.699 4.170 -0.000 0.000 0.303 447 I C -0.562 175.367 176.117 -0.313 0.000 1.025 447 I CA -0.720 60.460 61.300 -0.201 0.000 1.086 447 I CB 2.018 39.846 38.000 -0.287 0.000 1.268 447 I HN 0.601 nan 8.210 nan 0.000 0.440 448 K N 3.636 123.765 120.400 -0.453 0.000 2.318 448 K HA 0.682 5.002 4.320 -0.000 0.000 0.249 448 K C -1.708 174.445 176.600 -0.744 0.000 0.942 448 K CA -0.586 55.386 56.287 -0.524 0.000 0.808 448 K CB 1.867 34.157 32.500 -0.350 0.000 1.189 448 K HN 0.305 nan 8.250 nan 0.000 0.428 449 F N 1.177 120.936 119.950 -0.319 0.000 2.460 449 F HA 0.334 4.861 4.527 -0.000 0.000 0.341 449 F C -0.033 175.785 175.800 0.031 0.000 1.130 449 F CA -0.550 57.324 58.000 -0.210 0.000 0.962 449 F CB 2.525 41.108 39.000 -0.694 0.000 1.171 449 F HN 0.534 nan 8.300 nan 0.000 0.436 450 T N 0.000 114.722 114.554 0.280 0.000 3.816 450 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 450 T CA 0.000 62.190 62.100 0.150 0.000 1.349 450 T CB 0.000 68.887 68.868 0.031 0.000 0.612 450 T HN 0.000 nan 8.240 nan 0.000 0.658