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 1cq1_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 YNYNDPTcGE MTYIcWPTVA 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 0.000 176.446 176.300 0.244 0.000 2.045 1 D CA 0.000 54.128 54.000 0.214 0.000 0.868 1 D CB 0.000 40.927 40.800 0.212 0.000 0.688 2 V N 1.689 121.660 119.914 0.095 0.000 2.567 2 V HA 0.424 4.544 4.120 -0.000 0.000 0.289 2 V C -1.975 173.877 176.094 -0.404 0.000 1.049 2 V CA -1.281 60.985 62.300 -0.055 0.000 0.969 2 V CB 1.181 32.971 31.823 -0.054 0.000 0.995 2 V HN 0.415 nan 8.190 nan 0.000 0.471 3 P HA 0.156 nan 4.420 nan 0.000 0.266 3 P C -0.344 176.581 177.300 -0.625 0.000 1.195 3 P CA 0.023 62.404 63.100 -1.198 0.000 0.768 3 P CB 0.389 31.798 31.700 -0.486 0.000 0.838 4 L N 1.450 122.317 121.223 -0.593 0.000 2.466 4 L HA 0.351 4.691 4.340 -0.000 0.000 0.257 4 L C 1.273 178.053 176.870 -0.150 0.000 1.189 4 L CA -0.362 54.250 54.840 -0.380 0.000 0.813 4 L CB 0.102 41.740 42.059 -0.702 0.000 1.118 4 L HN 0.405 nan 8.230 nan 0.000 0.471 5 T N -2.865 111.636 114.554 -0.089 0.000 2.927 5 T HA 0.303 4.653 4.350 -0.000 0.000 0.281 5 T C -2.031 172.772 174.700 0.172 0.000 0.998 5 T CA -1.929 60.205 62.100 0.057 0.000 1.019 5 T CB 1.463 70.344 68.868 0.023 0.000 1.061 5 T HN 0.300 nan 8.240 nan 0.000 0.518 6 P HA -0.188 nan 4.420 nan 0.000 0.218 6 P C 1.834 179.241 177.300 0.179 0.000 1.154 6 P CA 1.371 64.607 63.100 0.227 0.000 0.872 6 P CB -0.069 31.706 31.700 0.124 0.000 0.790 7 S N -1.381 114.378 115.700 0.099 0.000 2.428 7 S HA -0.176 4.294 4.470 -0.000 0.000 0.230 7 S C 1.896 176.518 174.600 0.038 0.000 1.014 7 S CA 1.082 59.318 58.200 0.060 0.000 0.957 7 S CB -0.666 62.553 63.200 0.032 0.000 0.784 7 S HN 0.195 nan 8.310 nan 0.000 0.499 8 Q N -0.763 119.036 119.800 -0.001 0.000 2.137 8 Q HA 0.021 4.360 4.340 -0.000 0.000 0.198 8 Q C 1.714 177.658 176.000 -0.094 0.000 0.960 8 Q CA 1.288 57.039 55.803 -0.087 0.000 0.847 8 Q CB -0.236 28.393 28.738 -0.182 0.000 0.915 8 Q HN 0.614 nan 8.270 nan 0.000 0.448 9 F N 1.000 120.971 119.950 0.036 0.000 2.084 9 F HA -0.183 4.343 4.527 -0.000 0.000 0.296 9 F C 2.536 178.339 175.800 0.005 0.000 1.111 9 F CA 0.843 58.859 58.000 0.026 0.000 1.224 9 F CB -0.435 38.593 39.000 0.047 0.000 0.991 9 F HN 0.062 nan 8.300 nan 0.000 0.471 10 A N 0.736 123.683 122.820 0.211 0.000 1.971 10 A HA -0.307 4.013 4.320 -0.000 0.000 0.222 10 A C 2.104 179.732 177.584 0.074 0.000 1.182 10 A CA 2.359 54.465 52.037 0.117 0.000 0.649 10 A CB -0.942 18.110 19.000 0.087 0.000 0.818 10 A HN 0.543 nan 8.150 nan 0.000 0.458 11 K N -0.637 119.795 120.400 0.052 0.000 2.444 11 K HA 0.367 4.686 4.320 -0.000 0.000 0.193 11 K C 0.757 177.361 176.600 0.007 0.000 1.024 11 K CA 0.754 57.055 56.287 0.023 0.000 1.077 11 K CB -0.139 32.364 32.500 0.006 0.000 0.833 11 K HN 0.255 nan 8.250 nan 0.000 0.517 12 A N 2.237 125.061 122.820 0.008 0.000 3.135 12 A HA 0.157 4.477 4.320 -0.000 0.000 0.253 12 A C 0.698 178.251 177.584 -0.051 0.000 1.638 12 A CA -0.490 51.521 52.037 -0.043 0.000 1.295 12 A CB -0.065 18.899 19.000 -0.060 0.000 1.106 12 A HN 0.111 nan 8.150 nan 0.000 0.648 13 K N 0.297 120.688 120.400 -0.015 0.000 2.365 13 K HA 0.048 4.368 4.320 -0.000 0.000 0.197 13 K C 0.410 177.018 176.600 0.013 0.000 1.042 13 K CA 0.583 56.884 56.287 0.024 0.000 0.987 13 K CB -0.009 32.525 32.500 0.057 0.000 0.779 13 K HN 0.560 nan 8.250 nan 0.000 0.484 14 S N 2.280 117.948 115.700 -0.053 0.000 3.608 14 S HA -0.086 4.383 4.470 -0.000 0.000 0.382 14 S C 0.497 175.188 174.600 0.151 0.000 0.945 14 S CA 0.483 58.662 58.200 -0.035 0.000 1.256 14 S CB -1.048 61.913 63.200 -0.399 0.000 0.913 14 S HN 0.351 nan 8.310 nan 0.000 0.518 15 E N 1.057 121.324 120.200 0.111 0.000 2.510 15 E HA -0.122 4.227 4.350 -0.000 0.000 0.202 15 E C 1.410 178.085 176.600 0.126 0.000 1.072 15 E CA 0.625 57.098 56.400 0.122 0.000 0.883 15 E CB -0.364 29.381 29.700 0.074 0.000 0.818 15 E HN 0.961 nan 8.360 nan 0.000 0.548 16 N N 0.079 118.870 118.700 0.152 0.000 2.280 16 N HA -0.013 4.727 4.740 -0.000 0.000 0.192 16 N C -0.132 175.371 175.510 -0.010 0.000 1.109 16 N CA -0.009 53.072 53.050 0.051 0.000 0.855 16 N CB -0.069 38.411 38.487 -0.011 0.000 0.974 16 N HN -0.035 nan 8.380 nan 0.000 0.482 17 F N 0.593 120.631 119.950 0.147 0.000 2.556 17 F HA 0.406 4.933 4.527 -0.000 0.000 0.327 17 F C -0.117 175.804 175.800 0.201 0.000 1.059 17 F CA -1.094 57.032 58.000 0.210 0.000 0.953 17 F CB 1.443 40.696 39.000 0.422 0.000 1.227 17 F HN -0.235 nan 8.300 nan 0.000 0.478 18 D N 1.765 122.365 120.400 0.334 0.000 2.303 18 D HA 0.164 4.804 4.640 -0.000 0.000 0.236 18 D C -0.465 175.935 176.300 0.166 0.000 1.068 18 D CA -0.452 53.670 54.000 0.204 0.000 0.830 18 D CB 1.780 42.638 40.800 0.096 0.000 1.109 18 D HN 0.364 nan 8.370 nan 0.000 0.496 19 K N 2.113 122.586 120.400 0.121 0.000 2.218 19 K HA 0.301 4.621 4.320 -0.000 0.000 0.276 19 K C -0.441 176.082 176.600 -0.128 0.000 1.022 19 K CA -0.467 55.755 56.287 -0.109 0.000 0.946 19 K CB 0.931 33.431 32.500 0.000 0.000 1.000 19 K HN 0.286 nan 8.250 nan 0.000 0.468 20 K N 3.517 123.779 120.400 -0.230 0.000 2.616 20 K HA 0.148 4.468 4.320 -0.000 0.000 0.255 20 K C -1.605 174.907 176.600 -0.146 0.000 0.995 20 K CA -0.701 55.509 56.287 -0.129 0.000 0.860 20 K CB 1.560 34.015 32.500 -0.075 0.000 1.264 20 K HN 0.355 nan 8.250 nan 0.000 0.451 21 V N 6.623 126.478 119.914 -0.099 0.000 2.479 21 V HA 0.082 4.202 4.120 -0.000 0.000 0.281 21 V C 1.452 177.522 176.094 -0.041 0.000 1.031 21 V CA 0.168 62.423 62.300 -0.075 0.000 1.038 21 V CB 0.713 32.507 31.823 -0.049 0.000 0.981 21 V HN 0.799 nan 8.190 nan 0.000 0.478 22 I N 4.330 124.887 120.570 -0.023 0.000 2.429 22 I HA 0.142 4.312 4.170 -0.000 0.000 0.247 22 I C 0.433 176.542 176.117 -0.012 0.000 1.099 22 I CA 1.013 62.313 61.300 -0.001 0.000 1.422 22 I CB 0.228 38.248 38.000 0.032 0.000 1.112 22 I HN 0.385 nan 8.210 nan 0.000 0.430 23 L N -0.481 120.734 121.223 -0.013 0.000 2.409 23 L HA 0.317 4.656 4.340 -0.000 0.000 0.262 23 L C 0.212 177.073 176.870 -0.014 0.000 0.992 23 L CA -0.212 54.617 54.840 -0.018 0.000 0.817 23 L CB 2.141 44.186 42.059 -0.022 0.000 1.350 23 L HN -0.019 nan 8.230 nan 0.000 0.411 24 S N -1.735 113.956 115.700 -0.015 0.000 2.787 24 S HA 0.029 4.499 4.470 -0.000 0.000 0.255 24 S C 0.470 175.062 174.600 -0.013 0.000 1.051 24 S CA -0.270 57.922 58.200 -0.013 0.000 1.124 24 S CB -0.098 63.094 63.200 -0.014 0.000 1.104 24 S HN 0.758 nan 8.310 nan 0.000 0.623 25 N N 2.140 120.831 118.700 -0.016 0.000 2.295 25 N HA 0.279 5.019 4.740 -0.000 0.000 0.221 25 N C -0.118 175.382 175.510 -0.017 0.000 1.129 25 N CA -0.370 52.670 53.050 -0.017 0.000 0.836 25 N CB -0.429 38.045 38.487 -0.020 0.000 1.040 25 N HN 0.422 nan 8.380 nan 0.000 0.494 26 L N 0.113 121.328 121.223 -0.012 0.000 2.417 26 L HA 0.205 4.545 4.340 -0.000 0.000 0.268 26 L C 0.645 177.511 176.870 -0.008 0.000 1.158 26 L CA -0.328 54.506 54.840 -0.010 0.000 0.819 26 L CB 0.565 42.623 42.059 -0.002 0.000 1.112 26 L HN 0.301 nan 8.230 nan 0.000 0.458 27 N N 3.370 122.063 118.700 -0.012 0.000 2.527 27 N HA 0.095 4.835 4.740 -0.000 0.000 0.236 27 N C -0.767 174.742 175.510 -0.002 0.000 0.999 27 N CA -0.396 52.648 53.050 -0.011 0.000 0.935 27 N CB 0.396 38.871 38.487 -0.021 0.000 1.132 27 N HN 0.543 nan 8.380 nan 0.000 0.511 28 K N 1.088 121.495 120.400 0.011 0.000 3.419 28 K HA -0.113 4.206 4.320 -0.000 0.000 0.272 28 K C -2.514 174.120 176.600 0.057 0.000 0.973 28 K CA 0.043 56.349 56.287 0.031 0.000 0.749 28 K CB -0.958 31.551 32.500 0.014 0.000 1.403 28 K HN 0.537 nan 8.250 nan 0.000 0.456 29 P HA -0.053 nan 4.420 nan 0.000 0.268 29 P C -0.146 177.237 177.300 0.138 0.000 1.204 29 P CA 0.574 63.720 63.100 0.077 0.000 0.768 29 P CB 1.059 32.792 31.700 0.054 0.000 0.842 30 H N 2.861 121.954 119.070 0.039 0.000 2.143 30 H HA 0.499 5.055 4.556 -0.000 0.000 0.238 30 H C -0.131 175.251 175.328 0.091 0.000 0.914 30 H CA 0.540 56.621 56.048 0.056 0.000 1.154 30 H CB 0.465 30.252 29.762 0.043 0.000 1.359 30 H HN 0.485 nan 8.280 nan 0.000 0.493 31 A N 1.514 124.422 122.820 0.147 0.000 2.340 31 A HA 0.613 4.933 4.320 -0.000 0.000 0.331 31 A C -1.232 176.492 177.584 0.234 0.000 1.140 31 A CA -0.539 51.593 52.037 0.159 0.000 0.801 31 A CB 0.708 19.904 19.000 0.328 0.000 1.234 31 A HN 0.497 nan 8.150 nan 0.000 0.469 32 L N 1.271 122.624 121.223 0.216 0.000 2.445 32 L HA 0.909 5.248 4.340 -0.000 0.000 0.262 32 L C -1.901 175.120 176.870 0.252 0.000 0.974 32 L CA -0.735 54.256 54.840 0.253 0.000 0.822 32 L CB 1.671 43.832 42.059 0.170 0.000 1.339 32 L HN 0.640 nan 8.230 nan 0.000 0.409 33 L N 2.368 123.777 121.223 0.310 0.000 2.350 33 L HA 0.491 4.831 4.340 -0.000 0.000 0.260 33 L C -1.234 175.807 176.870 0.285 0.000 1.015 33 L CA -0.509 54.489 54.840 0.263 0.000 0.821 33 L CB 2.535 44.690 42.059 0.160 0.000 1.370 33 L HN 0.717 nan 8.230 nan 0.000 0.416 34 W N 1.825 123.180 121.300 0.091 0.000 2.332 34 W HA 0.502 5.162 4.660 -0.000 0.000 0.306 34 W C -0.053 176.410 176.519 -0.094 0.000 1.149 34 W CA -0.478 56.890 57.345 0.039 0.000 1.271 34 W CB 1.561 31.049 29.460 0.047 0.000 1.243 34 W HN 0.564 nan 8.180 nan 0.000 0.459 35 G N 6.117 114.634 108.800 -0.472 0.000 2.537 35 G HA2 0.216 4.176 3.960 -0.000 0.000 0.273 35 G HA3 0.216 4.176 3.960 -0.000 0.000 0.273 35 G C -1.721 172.767 174.900 -0.686 0.000 1.189 35 G CA -0.989 43.614 45.100 -0.828 0.000 0.881 35 G HN 0.370 nan 8.290 nan 0.000 0.535 36 P HA -0.044 nan 4.420 nan 0.000 0.231 36 P C 0.461 177.599 177.300 -0.270 0.000 1.158 36 P CA 1.015 63.806 63.100 -0.514 0.000 0.763 36 P CB 0.253 31.566 31.700 -0.645 0.000 0.805 37 D N -2.378 117.850 120.400 -0.287 0.000 2.363 37 D HA 0.013 4.653 4.640 -0.000 0.000 0.214 37 D C 0.335 176.571 176.300 -0.106 0.000 1.093 37 D CA -0.612 53.329 54.000 -0.098 0.000 0.837 37 D CB -0.996 39.805 40.800 0.003 0.000 0.948 37 D HN -0.151 nan 8.370 nan 0.000 0.507 38 N N 0.114 118.695 118.700 -0.198 0.000 2.782 38 N HA -0.155 4.585 4.740 -0.000 0.000 0.251 38 N C -0.833 174.281 175.510 -0.660 0.000 1.101 38 N CA 0.730 53.631 53.050 -0.248 0.000 0.764 38 N CB -0.762 37.820 38.487 0.159 0.000 1.122 38 N HN 0.421 nan 8.380 nan 0.000 0.561 39 Q N -0.176 119.252 119.800 -0.620 0.000 2.240 39 Q HA 0.519 4.859 4.340 -0.000 0.000 0.260 39 Q C 0.498 176.097 176.000 -0.668 0.000 1.018 39 Q CA -0.606 54.840 55.803 -0.595 0.000 0.898 39 Q CB 1.427 29.942 28.738 -0.371 0.000 1.301 39 Q HN 0.294 nan 8.270 nan 0.000 0.469 40 I N 1.255 121.506 120.570 -0.531 0.000 2.325 40 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 40 I C -0.855 175.244 176.117 -0.029 0.000 1.019 40 I CA -0.403 60.731 61.300 -0.275 0.000 1.302 40 I CB 0.450 38.239 38.000 -0.352 0.000 1.401 40 I HN 0.304 nan 8.210 nan 0.000 0.485 41 W N 7.917 129.206 121.300 -0.018 0.000 2.551 41 W HA 0.668 5.327 4.660 -0.000 0.000 0.330 41 W C -0.648 176.001 176.519 0.217 0.000 1.063 41 W CA -0.763 56.673 57.345 0.152 0.000 1.222 41 W CB 1.238 30.952 29.460 0.424 0.000 1.349 41 W HN 0.183 nan 8.180 nan 0.000 0.536 42 L N -0.041 121.350 121.223 0.280 0.000 2.479 42 L HA 0.973 5.313 4.340 -0.000 0.000 0.255 42 L C -0.183 176.667 176.870 -0.033 0.000 1.026 42 L CA -0.875 54.061 54.840 0.160 0.000 0.842 42 L CB 1.715 43.833 42.059 0.099 0.000 1.444 42 L HN 0.342 nan 8.230 nan 0.000 0.409 43 T N -2.510 112.021 114.554 -0.039 0.000 2.932 43 T HA 0.695 5.044 4.350 -0.000 0.000 0.289 43 T C -0.546 174.145 174.700 -0.013 0.000 1.039 43 T CA -0.639 61.398 62.100 -0.105 0.000 1.024 43 T CB 1.742 70.539 68.868 -0.118 0.000 1.090 43 T HN 0.752 nan 8.240 nan 0.000 0.496 44 E N 0.745 120.920 120.200 -0.042 0.000 2.129 44 E HA 0.278 4.628 4.350 -0.000 0.000 0.268 44 E C 0.790 177.367 176.600 -0.038 0.000 0.900 44 E CA -0.647 55.740 56.400 -0.022 0.000 0.755 44 E CB 2.081 31.757 29.700 -0.040 0.000 1.117 44 E HN 0.707 nan 8.360 nan 0.000 0.410 45 R N 2.973 123.458 120.500 -0.024 0.000 2.075 45 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 45 R C 1.734 177.977 176.300 -0.094 0.000 1.126 45 R CA 1.794 57.842 56.100 -0.087 0.000 0.963 45 R CB 0.026 30.245 30.300 -0.136 0.000 0.858 45 R HN 0.553 nan 8.270 nan 0.000 0.435 46 A N -0.113 122.666 122.820 -0.068 0.000 1.898 46 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 46 A C 2.152 179.691 177.584 -0.074 0.000 1.183 46 A CA 1.663 53.659 52.037 -0.068 0.000 0.622 46 A CB -0.672 18.299 19.000 -0.047 0.000 0.824 46 A HN 0.592 nan 8.150 nan 0.000 0.444 47 T N -4.508 110.004 114.554 -0.070 0.000 3.043 47 T HA 0.355 4.705 4.350 -0.000 0.000 0.263 47 T C 1.517 176.160 174.700 -0.095 0.000 1.094 47 T CA 1.252 63.306 62.100 -0.076 0.000 1.127 47 T CB -0.096 68.730 68.868 -0.070 0.000 0.905 47 T HN 1.704 nan 8.240 nan 0.000 0.490 48 G N 1.496 110.237 108.800 -0.098 0.000 2.159 48 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.256 48 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.256 48 G C -0.026 174.803 174.900 -0.118 0.000 0.977 48 G CA 0.167 45.205 45.100 -0.104 0.000 0.652 48 G HN 0.673 nan 8.290 nan 0.000 0.531 49 K N -0.090 120.242 120.400 -0.115 0.000 2.270 49 K HA 0.549 4.869 4.320 -0.000 0.000 0.276 49 K C 0.291 176.823 176.600 -0.114 0.000 1.023 49 K CA -0.132 56.085 56.287 -0.117 0.000 0.955 49 K CB 0.965 33.406 32.500 -0.098 0.000 0.975 49 K HN 0.268 nan 8.250 nan 0.000 0.471 50 I N 4.901 125.416 120.570 -0.091 0.000 2.354 50 I HA 0.230 4.400 4.170 -0.000 0.000 0.286 50 I C -0.402 175.675 176.117 -0.067 0.000 1.007 50 I CA -0.539 60.697 61.300 -0.108 0.000 1.167 50 I CB 0.727 38.688 38.000 -0.065 0.000 1.320 50 I HN 0.281 nan 8.210 nan 0.000 0.458 51 L N 6.086 127.254 121.223 -0.092 0.000 2.344 51 L HA 0.640 4.980 4.340 -0.000 0.000 0.272 51 L C -0.021 176.707 176.870 -0.237 0.000 1.035 51 L CA -0.818 53.940 54.840 -0.138 0.000 0.807 51 L CB 1.680 43.674 42.059 -0.108 0.000 1.237 51 L HN 0.566 nan 8.230 nan 0.000 0.442 52 R N 1.359 121.619 120.500 -0.401 0.000 2.480 52 R HA 0.682 5.022 4.340 -0.000 0.000 0.306 52 R C -1.789 174.271 176.300 -0.401 0.000 0.958 52 R CA -0.489 55.222 56.100 -0.649 0.000 0.861 52 R CB 1.928 31.552 30.300 -1.125 0.000 1.171 52 R HN 0.463 nan 8.270 nan 0.000 0.445 53 V N 3.923 123.630 119.914 -0.345 0.000 2.495 53 V HA 0.259 4.379 4.120 -0.000 0.000 0.298 53 V C -0.171 175.767 176.094 -0.261 0.000 1.031 53 V CA -1.037 61.116 62.300 -0.245 0.000 0.871 53 V CB 1.668 33.380 31.823 -0.185 0.000 0.988 53 V HN 0.798 nan 8.190 nan 0.000 0.432 54 N N 6.424 125.009 118.700 -0.193 0.000 2.420 54 N HA 0.211 4.951 4.740 -0.000 0.000 0.262 54 N C -1.281 174.156 175.510 -0.120 0.000 1.144 54 N CA -1.214 51.740 53.050 -0.159 0.000 0.952 54 N CB 1.311 39.736 38.487 -0.103 0.000 1.081 54 N HN 0.389 nan 8.380 nan 0.000 0.480 55 P HA -0.174 nan 4.420 nan 0.000 0.220 55 P C 0.328 177.680 177.300 0.087 0.000 1.148 55 P CA 1.260 64.338 63.100 -0.038 0.000 0.803 55 P CB 0.399 32.120 31.700 0.034 0.000 0.782 56 E N 0.377 120.611 120.200 0.058 0.000 2.011 56 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 56 E C 2.330 178.952 176.600 0.037 0.000 0.980 56 E CA 1.821 58.260 56.400 0.065 0.000 0.814 56 E CB -0.690 29.040 29.700 0.049 0.000 0.775 56 E HN 0.328 nan 8.360 nan 0.000 0.454 57 S N -0.862 114.842 115.700 0.008 0.000 2.395 57 S HA 0.067 4.537 4.470 -0.000 0.000 0.225 57 S C 1.713 176.306 174.600 -0.010 0.000 1.027 57 S CA 1.176 59.374 58.200 -0.003 0.000 0.965 57 S CB 0.242 63.433 63.200 -0.015 0.000 0.812 57 S HN 0.436 nan 8.310 nan 0.000 0.482 58 G N 1.254 110.038 108.800 -0.026 0.000 2.157 58 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.239 58 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.239 58 G C 0.143 175.012 174.900 -0.051 0.000 0.982 58 G CA 0.173 45.254 45.100 -0.033 0.000 0.650 58 G HN 1.455 nan 8.290 nan 0.000 0.527 59 S N -0.719 114.946 115.700 -0.058 0.000 2.549 59 S HA 0.624 5.094 4.470 -0.000 0.000 0.283 59 S C 0.211 174.754 174.600 -0.095 0.000 1.320 59 S CA 0.087 58.248 58.200 -0.066 0.000 1.058 59 S CB 2.426 65.590 63.200 -0.059 0.000 0.882 59 S HN 1.634 nan 8.310 nan 0.000 0.498 60 V N 2.747 122.606 119.914 -0.092 0.000 2.680 60 V HA 0.748 4.868 4.120 -0.000 0.000 0.309 60 V C -0.691 175.335 176.094 -0.114 0.000 1.052 60 V CA -0.894 61.335 62.300 -0.117 0.000 0.908 60 V CB 1.916 33.680 31.823 -0.100 0.000 1.001 60 V HN 1.121 nan 8.190 nan 0.000 0.431 61 K N 3.179 123.491 120.400 -0.147 0.000 2.371 61 K HA 0.566 4.886 4.320 -0.000 0.000 0.251 61 K C -0.879 175.642 176.600 -0.130 0.000 0.934 61 K CA -0.486 55.726 56.287 -0.125 0.000 0.798 61 K CB 2.142 34.565 32.500 -0.127 0.000 1.204 61 K HN 0.663 nan 8.250 nan 0.000 0.427 62 T N 3.340 117.842 114.554 -0.087 0.000 2.782 62 T HA 0.085 4.435 4.350 -0.000 0.000 0.298 62 T C 1.244 175.923 174.700 -0.035 0.000 0.944 62 T CA -0.484 61.573 62.100 -0.071 0.000 1.001 62 T CB 0.710 69.541 68.868 -0.063 0.000 0.932 62 T HN 0.419 nan 8.240 nan 0.000 0.524 63 V N 3.087 122.984 119.914 -0.029 0.000 2.427 63 V HA 0.122 4.241 4.120 -0.000 0.000 0.248 63 V C 0.407 176.631 176.094 0.217 0.000 1.051 63 V CA 1.205 63.546 62.300 0.069 0.000 1.048 63 V CB -0.507 31.349 31.823 0.053 0.000 0.666 63 V HN 0.804 nan 8.190 nan 0.000 0.456 64 F N -0.938 118.995 119.950 -0.028 0.000 2.744 64 F HA 0.517 5.044 4.527 -0.000 0.000 0.311 64 F C -1.026 174.726 175.800 -0.080 0.000 1.144 64 F CA -1.104 56.864 58.000 -0.052 0.000 0.938 64 F CB 1.655 40.608 39.000 -0.079 0.000 1.292 64 F HN -0.122 nan 8.300 nan 0.000 0.444 65 Q N 3.892 123.201 119.800 -0.819 0.000 2.327 65 Q HA 0.608 4.948 4.340 -0.000 0.000 0.270 65 Q C -1.681 173.760 176.000 -0.932 0.000 1.022 65 Q CA -0.842 54.593 55.803 -0.614 0.000 0.773 65 Q CB 1.891 30.410 28.738 -0.365 0.000 1.251 65 Q HN 0.615 nan 8.270 nan 0.000 0.457 66 V N 7.247 126.897 119.914 -0.441 0.000 2.450 66 V HA 0.150 4.270 4.120 -0.000 0.000 0.281 66 V C -1.856 174.213 176.094 -0.042 0.000 1.019 66 V CA -0.897 61.337 62.300 -0.110 0.000 1.062 66 V CB 0.005 31.944 31.823 0.192 0.000 0.979 66 V HN 0.750 nan 8.190 nan 0.000 0.477 67 P HA 0.134 nan 4.420 nan 0.000 0.271 67 P C 0.185 177.604 177.300 0.199 0.000 1.218 67 P CA -0.067 63.069 63.100 0.059 0.000 0.780 67 P CB 0.427 32.174 31.700 0.078 0.000 0.901 68 E N -0.693 119.581 120.200 0.123 0.000 2.791 68 E HA -0.151 4.198 4.350 -0.000 0.000 0.271 68 E C -0.007 176.674 176.600 0.135 0.000 1.044 68 E CA 0.070 56.567 56.400 0.161 0.000 0.814 68 E CB -0.987 28.853 29.700 0.233 0.000 1.400 68 E HN 0.406 nan 8.360 nan 0.000 0.423 69 I N 1.697 122.254 120.570 -0.022 0.000 2.533 69 I HA 0.027 4.197 4.170 -0.000 0.000 0.284 69 I C 0.804 176.816 176.117 -0.174 0.000 1.109 69 I CA 0.303 61.447 61.300 -0.259 0.000 1.412 69 I CB 0.872 38.735 38.000 -0.228 0.000 1.396 69 I HN -0.159 nan 8.210 nan 0.000 0.543 70 V N 7.143 126.929 119.914 -0.214 0.000 2.439 70 V HA 0.386 4.506 4.120 -0.000 0.000 0.282 70 V C 0.042 176.070 176.094 -0.110 0.000 1.039 70 V CA -0.679 61.554 62.300 -0.110 0.000 0.913 70 V CB 1.583 33.369 31.823 -0.063 0.000 0.983 70 V HN 0.841 nan 8.190 nan 0.000 0.460 71 N N 2.302 120.959 118.700 -0.072 0.000 2.478 71 N HA 0.273 5.013 4.740 -0.000 0.000 0.291 71 N C -1.500 173.987 175.510 -0.037 0.000 1.090 71 N CA -0.501 52.511 53.050 -0.062 0.000 0.911 71 N CB 1.782 40.225 38.487 -0.073 0.000 1.546 71 N HN 0.637 nan 8.380 nan 0.000 0.500 72 D N 2.766 123.150 120.400 -0.026 0.000 2.277 72 D HA 0.216 4.856 4.640 -0.000 0.000 0.249 72 D C 0.941 177.230 176.300 -0.018 0.000 1.134 72 D CA -0.105 53.886 54.000 -0.015 0.000 0.863 72 D CB 1.805 42.605 40.800 -0.001 0.000 1.143 72 D HN 0.715 nan 8.370 nan 0.000 0.458 73 A N 3.307 126.116 122.820 -0.017 0.000 1.948 73 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 73 A C 1.285 178.859 177.584 -0.016 0.000 1.177 73 A CA 1.575 53.602 52.037 -0.017 0.000 0.636 73 A CB -0.168 18.823 19.000 -0.016 0.000 0.815 73 A HN 0.611 nan 8.150 nan 0.000 0.449 74 D N -1.339 119.051 120.400 -0.017 0.000 2.395 74 D HA 0.367 5.007 4.640 -0.000 0.000 0.226 74 D C 0.561 176.851 176.300 -0.017 0.000 1.146 74 D CA 0.580 54.568 54.000 -0.021 0.000 0.830 74 D CB -0.436 40.347 40.800 -0.028 0.000 0.958 74 D HN 0.327 nan 8.370 nan 0.000 0.501 75 G N -0.697 108.096 108.800 -0.011 0.000 2.816 75 G HA2 0.410 4.370 3.960 -0.000 0.000 0.288 75 G HA3 0.410 4.370 3.960 -0.000 0.000 0.288 75 G C -0.207 174.690 174.900 -0.006 0.000 1.334 75 G CA -0.734 44.365 45.100 -0.002 0.000 0.978 75 G HN 0.040 nan 8.290 nan 0.000 0.493 76 Q N -0.320 119.480 119.800 -0.000 0.000 2.172 76 Q HA 0.129 4.468 4.340 -0.000 0.000 0.217 76 Q C 0.117 176.091 176.000 -0.043 0.000 0.832 76 Q CA -0.519 55.279 55.803 -0.009 0.000 1.010 76 Q CB 0.381 29.135 28.738 0.028 0.000 1.133 76 Q HN 0.622 nan 8.270 nan 0.000 0.489 77 N N -0.149 118.525 118.700 -0.044 0.000 2.447 77 N HA 0.661 5.401 4.740 -0.000 0.000 0.271 77 N C 0.528 175.972 175.510 -0.109 0.000 1.226 77 N CA 0.317 53.327 53.050 -0.066 0.000 0.980 77 N CB 0.928 39.391 38.487 -0.040 0.000 1.206 77 N HN 0.064 nan 8.380 nan 0.000 0.558 78 G N -1.601 107.115 108.800 -0.139 0.000 2.250 78 G HA2 0.114 4.074 3.960 -0.000 0.000 0.252 78 G HA3 0.114 4.074 3.960 -0.000 0.000 0.252 78 G C -1.779 173.003 174.900 -0.197 0.000 1.325 78 G CA -0.441 44.555 45.100 -0.174 0.000 1.091 78 G HN 0.744 nan 8.290 nan 0.000 0.476 79 L N 1.526 122.647 121.223 -0.171 0.000 2.313 79 L HA 0.749 5.089 4.340 -0.000 0.000 0.282 79 L C 0.662 177.479 176.870 -0.088 0.000 1.092 79 L CA 0.178 54.951 54.840 -0.111 0.000 0.831 79 L CB 0.400 42.413 42.059 -0.078 0.000 1.159 79 L HN 0.632 nan 8.230 nan 0.000 0.442 80 L N 3.601 124.830 121.223 0.011 0.000 3.087 80 L HA 0.481 4.820 4.340 -0.000 0.000 0.169 80 L C 1.160 178.184 176.870 0.257 0.000 1.276 80 L CA 0.182 55.058 54.840 0.059 0.000 0.865 80 L CB -0.848 41.255 42.059 0.073 0.000 1.368 80 L HN 0.733 nan 8.230 nan 0.000 0.548 81 G N 0.112 109.109 108.800 0.328 0.000 2.432 81 G HA2 0.254 4.214 3.960 -0.000 0.000 0.239 81 G HA3 0.254 4.214 3.960 -0.000 0.000 0.239 81 G C -1.357 173.785 174.900 0.403 0.000 1.291 81 G CA 0.306 45.641 45.100 0.391 0.000 0.863 81 G HN 0.101 nan 8.290 nan 0.000 0.560 82 F N 1.708 121.754 119.950 0.160 0.000 2.722 82 F HA 0.624 5.151 4.527 -0.000 0.000 0.336 82 F C -0.536 175.284 175.800 0.033 0.000 1.216 82 F CA -1.035 57.011 58.000 0.077 0.000 1.065 82 F CB 1.168 40.206 39.000 0.062 0.000 1.325 82 F HN 0.887 nan 8.300 nan 0.000 0.524 83 A N 4.755 127.394 122.820 -0.301 0.000 2.606 83 A HA 0.797 5.117 4.320 -0.000 0.000 0.293 83 A C -2.119 175.235 177.584 -0.383 0.000 1.082 83 A CA -0.562 51.248 52.037 -0.379 0.000 0.685 83 A CB 1.021 20.002 19.000 -0.031 0.000 1.284 83 A HN 0.519 nan 8.150 nan 0.000 0.408 84 F N 0.292 120.107 119.950 -0.225 0.000 2.399 84 F HA 0.441 4.968 4.527 -0.000 0.000 0.328 84 F C 0.878 176.805 175.800 0.211 0.000 1.084 84 F CA 0.065 58.019 58.000 -0.076 0.000 1.053 84 F CB 1.182 39.937 39.000 -0.408 0.000 1.209 84 F HN 0.774 nan 8.300 nan 0.000 0.502 85 H N 4.426 123.854 119.070 0.597 0.000 2.928 85 H HA 0.077 4.633 4.556 -0.000 0.000 0.338 85 H C -1.536 173.983 175.328 0.318 0.000 1.047 85 H CA -1.094 55.255 56.048 0.502 0.000 1.435 85 H CB 1.024 31.140 29.762 0.590 0.000 1.428 85 H HN 0.234 nan 8.280 nan 0.000 0.590 86 P HA -0.160 nan 4.420 nan 0.000 0.219 86 P C 0.166 177.592 177.300 0.210 0.000 1.146 86 P CA 1.297 64.445 63.100 0.080 0.000 0.808 86 P CB 0.293 31.949 31.700 -0.073 0.000 0.779 87 D N -1.431 119.239 120.400 0.449 0.000 2.930 87 D HA 0.093 4.732 4.640 -0.000 0.000 0.304 87 D C 0.812 177.267 176.300 0.259 0.000 1.298 87 D CA -0.919 53.264 54.000 0.305 0.000 0.949 87 D CB -0.852 40.099 40.800 0.251 0.000 1.013 87 D HN -0.211 nan 8.370 nan 0.000 0.510 88 F N 1.640 121.646 119.950 0.094 0.000 2.126 88 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 88 F C 1.903 177.674 175.800 -0.048 0.000 1.096 88 F CA 1.483 59.491 58.000 0.013 0.000 1.255 88 F CB 0.174 39.145 39.000 -0.049 0.000 0.997 88 F HN 0.077 nan 8.300 nan 0.000 0.479 89 K N 0.114 120.550 120.400 0.061 0.000 2.089 89 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 89 K C 1.536 178.059 176.600 -0.129 0.000 1.048 89 K CA 1.927 58.198 56.287 -0.026 0.000 0.926 89 K CB -0.288 32.229 32.500 0.027 0.000 0.714 89 K HN 0.293 nan 8.250 nan 0.000 0.448 90 N N -0.093 118.535 118.700 -0.120 0.000 2.282 90 N HA 0.023 4.763 4.740 -0.000 0.000 0.185 90 N C -0.610 174.747 175.510 -0.255 0.000 1.099 90 N CA 0.357 53.322 53.050 -0.142 0.000 0.878 90 N CB 0.531 38.983 38.487 -0.059 0.000 0.993 90 N HN 0.167 nan 8.380 nan 0.000 0.481 91 N N 0.670 119.131 118.700 -0.399 0.000 2.725 91 N HA 0.149 4.889 4.740 -0.000 0.000 0.248 91 N C -2.840 172.073 175.510 -0.995 0.000 1.402 91 N CA -0.827 51.808 53.050 -0.692 0.000 0.766 91 N CB 1.809 39.838 38.487 -0.764 0.000 1.223 91 N HN -0.012 nan 8.380 nan 0.000 0.515 92 P HA 0.012 nan 4.420 nan 0.000 0.235 92 P C -1.097 175.644 177.300 -0.932 0.000 1.765 92 P CA 0.299 62.520 63.100 -1.465 0.000 1.034 92 P CB -0.571 30.518 31.700 -1.019 0.000 1.984 93 Y N 0.717 120.969 120.300 -0.080 0.000 2.468 93 Y HA 0.560 5.110 4.550 -0.000 0.000 0.342 93 Y C 0.890 176.852 175.900 0.103 0.000 1.021 93 Y CA -1.351 56.731 58.100 -0.030 0.000 1.079 93 Y CB 1.986 40.319 38.460 -0.213 0.000 1.226 93 Y HN -0.038 nan 8.280 nan 0.000 0.460 94 I N 2.782 123.385 120.570 0.055 0.000 2.465 94 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 94 I C -1.338 174.671 176.117 -0.180 0.000 1.014 94 I CA -0.885 60.394 61.300 -0.036 0.000 1.093 94 I CB 1.409 39.415 38.000 0.009 0.000 1.267 94 I HN 0.518 nan 8.210 nan 0.000 0.431 95 Y N 6.669 127.046 120.300 0.127 0.000 2.341 95 Y HA 0.631 5.181 4.550 -0.000 0.000 0.337 95 Y C 0.065 176.076 175.900 0.186 0.000 1.014 95 Y CA -0.838 57.343 58.100 0.134 0.000 1.111 95 Y CB 1.462 39.968 38.460 0.078 0.000 1.194 95 Y HN 0.402 nan 8.280 nan 0.000 0.462 96 I N -0.660 120.103 120.570 0.322 0.000 3.174 96 I HA 0.917 5.087 4.170 -0.000 0.000 0.313 96 I C -0.583 175.669 176.117 0.225 0.000 1.155 96 I CA -1.001 60.489 61.300 0.318 0.000 0.977 96 I CB 2.424 40.638 38.000 0.357 0.000 1.248 96 I HN 0.397 nan 8.210 nan 0.000 0.453 97 S N 0.980 116.813 115.700 0.221 0.000 2.548 97 S HA 0.997 5.467 4.470 -0.000 0.000 0.286 97 S C -0.562 174.153 174.600 0.191 0.000 1.098 97 S CA -0.085 58.208 58.200 0.155 0.000 0.930 97 S CB 1.414 64.650 63.200 0.059 0.000 1.070 97 S HN 1.622 nan 8.310 nan 0.000 0.480 98 G N 0.706 109.626 108.800 0.199 0.000 2.698 98 G HA2 0.558 4.518 3.960 -0.000 0.000 0.293 98 G HA3 0.558 4.518 3.960 -0.000 0.000 0.293 98 G C -1.229 173.524 174.900 -0.245 0.000 1.437 98 G CA -0.692 44.348 45.100 -0.100 0.000 0.852 98 G HN 0.761 nan 8.290 nan 0.000 0.499 99 T N 1.340 115.649 114.554 -0.408 0.000 2.749 99 T HA 0.569 4.919 4.350 -0.000 0.000 0.295 99 T C -0.873 173.526 174.700 -0.503 0.000 0.936 99 T CA 0.429 62.369 62.100 -0.267 0.000 1.060 99 T CB -0.024 68.746 68.868 -0.164 0.000 0.904 99 T HN 0.260 nan 8.240 nan 0.000 0.500 100 F N 1.501 121.471 119.950 0.035 0.000 2.603 100 F HA 0.456 4.983 4.527 -0.000 0.000 0.317 100 F C 0.510 176.327 175.800 0.028 0.000 1.066 100 F CA -1.659 56.360 58.000 0.032 0.000 0.941 100 F CB 1.577 40.598 39.000 0.036 0.000 1.291 100 F HN 0.375 nan 8.300 nan 0.000 0.472 101 K N 0.646 121.174 120.400 0.213 0.000 2.414 101 K HA 0.155 4.475 4.320 -0.000 0.000 0.272 101 K C -0.673 175.997 176.600 0.118 0.000 0.993 101 K CA -0.413 55.950 56.287 0.125 0.000 0.964 101 K CB 0.507 33.063 32.500 0.092 0.000 0.925 101 K HN 0.511 nan 8.250 nan 0.000 0.487 102 N N 3.606 122.356 118.700 0.083 0.000 2.527 102 N HA 0.166 4.906 4.740 -0.000 0.000 0.236 102 N C -1.774 173.762 175.510 0.043 0.000 0.999 102 N CA -2.471 50.617 53.050 0.065 0.000 0.935 102 N CB 1.046 39.569 38.487 0.060 0.000 1.132 102 N HN 0.462 nan 8.380 nan 0.000 0.511 103 P HA -0.174 nan 4.420 nan 0.000 0.216 103 P C -0.071 177.238 177.300 0.016 0.000 1.153 103 P CA 1.383 64.497 63.100 0.023 0.000 0.858 103 P CB 0.442 32.150 31.700 0.015 0.000 0.789 112 N N 0.866 119.599 118.700 0.056 0.000 2.476 112 N HA 0.498 5.237 4.740 -0.000 0.000 0.276 112 N C -0.208 175.348 175.510 0.078 0.000 1.204 112 N CA -0.590 52.501 53.050 0.068 0.000 0.974 112 N CB 0.787 39.305 38.487 0.052 0.000 1.204 112 N HN 0.225 nan 8.380 nan 0.000 0.543 113 Q N -0.950 118.915 119.800 0.108 0.000 2.495 113 Q HA 0.536 4.875 4.340 -0.000 0.000 0.287 113 Q C -1.494 174.601 176.000 0.158 0.000 1.078 113 Q CA -0.976 54.900 55.803 0.122 0.000 0.793 113 Q CB 1.538 30.349 28.738 0.121 0.000 1.459 113 Q HN 0.291 nan 8.270 nan 0.000 0.422 114 T N 1.542 116.188 114.554 0.153 0.000 2.829 114 T HA 0.629 4.979 4.350 -0.000 0.000 0.282 114 T C -0.384 174.420 174.700 0.174 0.000 0.990 114 T CA -0.489 61.714 62.100 0.171 0.000 1.028 114 T CB 0.438 69.399 68.868 0.155 0.000 0.951 114 T HN 0.417 nan 8.240 nan 0.000 0.460 115 I N 2.985 123.702 120.570 0.245 0.000 2.498 115 I HA 0.444 4.614 4.170 -0.000 0.000 0.290 115 I C -0.558 175.600 176.117 0.069 0.000 1.032 115 I CA -0.916 60.463 61.300 0.131 0.000 1.073 115 I CB 2.054 40.089 38.000 0.058 0.000 1.251 115 I HN 0.458 nan 8.210 nan 0.000 0.426 116 I N 6.198 126.723 120.570 -0.075 0.000 2.315 116 I HA 0.398 4.568 4.170 -0.000 0.000 0.291 116 I C 0.092 176.182 176.117 -0.045 0.000 1.006 116 I CA -0.186 61.043 61.300 -0.117 0.000 1.265 116 I CB 0.890 38.735 38.000 -0.259 0.000 1.387 116 I HN 0.535 nan 8.210 nan 0.000 0.475 117 R N 6.579 127.088 120.500 0.015 0.000 2.744 117 R HA 0.560 4.899 4.340 -0.000 0.000 0.279 117 R C -0.999 175.266 176.300 -0.058 0.000 0.977 117 R CA -0.846 55.216 56.100 -0.063 0.000 0.906 117 R CB 2.057 32.289 30.300 -0.113 0.000 1.197 117 R HN 0.586 nan 8.270 nan 0.000 0.463 118 R N 2.630 123.013 120.500 -0.195 0.000 2.540 118 R HA 0.344 4.684 4.340 -0.000 0.000 0.287 118 R C -1.457 174.597 176.300 -0.409 0.000 0.980 118 R CA -0.302 55.623 56.100 -0.292 0.000 0.966 118 R CB 0.931 31.039 30.300 -0.320 0.000 1.106 118 R HN 0.567 nan 8.270 nan 0.000 0.480 119 Y N -0.029 120.183 120.300 -0.147 0.000 2.536 119 Y HA 0.307 4.857 4.550 -0.000 0.000 0.347 119 Y C -0.107 175.800 175.900 0.011 0.000 1.000 119 Y CA -0.652 57.394 58.100 -0.090 0.000 1.051 119 Y CB 2.782 41.156 38.460 -0.143 0.000 1.259 119 Y HN 0.470 nan 8.280 nan 0.000 0.468 120 T N 2.147 116.822 114.554 0.201 0.000 2.795 120 T HA 0.174 4.524 4.350 -0.000 0.000 0.282 120 T C -1.306 173.466 174.700 0.119 0.000 0.980 120 T CA -0.464 61.740 62.100 0.174 0.000 1.012 120 T CB 0.207 69.155 68.868 0.134 0.000 0.936 120 T HN 0.400 nan 8.240 nan 0.000 0.457 121 Y N 3.913 124.199 120.300 -0.024 0.000 2.316 121 Y HA 0.381 4.931 4.550 0.000 0.000 0.331 121 Y C 0.194 176.085 175.900 -0.016 0.000 1.083 121 Y CA -1.004 57.129 58.100 0.054 0.000 1.206 121 Y CB 0.590 39.219 38.460 0.282 0.000 1.195 121 Y HN 0.499 nan 8.280 nan 0.000 0.497 122 N N 6.167 124.464 118.700 -0.671 0.000 2.558 122 N HA 0.106 4.846 4.740 -0.000 0.000 0.242 122 N C 0.350 175.380 175.510 -0.799 0.000 0.979 122 N CA -0.408 52.314 53.050 -0.547 0.000 0.931 122 N CB 0.830 39.152 38.487 -0.274 0.000 1.122 122 N HN 0.876 nan 8.380 nan 0.000 0.508 123 K N 0.863 120.881 120.400 -0.637 0.000 2.147 123 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 123 K C 1.451 177.971 176.600 -0.133 0.000 1.049 123 K CA 1.503 57.608 56.287 -0.303 0.000 0.936 123 K CB -0.126 32.412 32.500 0.065 0.000 0.722 123 K HN 0.426 nan 8.250 nan 0.000 0.446 124 S N 1.210 116.832 115.700 -0.130 0.000 2.406 124 S HA -0.107 4.362 4.470 -0.000 0.000 0.228 124 S C 2.034 176.597 174.600 -0.060 0.000 1.020 124 S CA 1.280 59.440 58.200 -0.067 0.000 0.965 124 S CB -0.583 62.583 63.200 -0.058 0.000 0.798 124 S HN 0.548 nan 8.310 nan 0.000 0.488 125 T N -2.658 111.839 114.554 -0.096 0.000 3.023 125 T HA 0.201 4.551 4.350 -0.000 0.000 0.253 125 T C 0.281 174.954 174.700 -0.044 0.000 1.038 125 T CA 0.412 62.477 62.100 -0.059 0.000 0.962 125 T CB -0.437 68.398 68.868 -0.055 0.000 1.018 125 T HN 0.275 nan 8.240 nan 0.000 0.521 126 D N 0.883 121.227 120.400 -0.093 0.000 2.697 126 D HA -0.142 4.497 4.640 -0.000 0.000 0.238 126 D C -0.247 176.114 176.300 0.101 0.000 1.152 126 D CA 1.295 55.313 54.000 0.029 0.000 0.666 126 D CB -1.415 39.453 40.800 0.114 0.000 1.037 126 D HN 0.595 nan 8.370 nan 0.000 0.423 127 T N -0.813 113.738 114.554 -0.005 0.000 2.731 127 T HA 0.634 4.984 4.350 -0.000 0.000 0.300 127 T C -1.288 173.418 174.700 0.009 0.000 1.283 127 T CA -0.782 61.377 62.100 0.097 0.000 1.005 127 T CB 0.719 69.651 68.868 0.108 0.000 1.420 127 T HN 0.003 nan 8.240 nan 0.000 0.503 128 L N 2.616 123.744 121.223 -0.157 0.000 2.334 128 L HA 0.724 5.064 4.340 -0.000 0.000 0.275 128 L C 0.292 176.961 176.870 -0.335 0.000 1.036 128 L CA -0.081 54.537 54.840 -0.371 0.000 0.807 128 L CB 1.368 42.812 42.059 -1.025 0.000 1.231 128 L HN 0.847 nan 8.230 nan 0.000 0.438 129 E N 0.222 120.381 120.200 -0.068 0.000 2.449 129 E HA 0.424 4.774 4.350 -0.000 0.000 0.278 129 E C -1.263 175.396 176.600 0.098 0.000 1.059 129 E CA -1.130 55.296 56.400 0.044 0.000 0.854 129 E CB 0.951 30.659 29.700 0.013 0.000 1.465 129 E HN 0.289 nan 8.360 nan 0.000 0.462 130 K N 0.181 120.614 120.400 0.056 0.000 3.419 130 K HA -0.099 4.220 4.320 -0.000 0.000 0.272 130 K C -2.357 174.186 176.600 -0.095 0.000 0.973 130 K CA 0.550 56.835 56.287 -0.004 0.000 0.749 130 K CB -1.557 30.945 32.500 0.004 0.000 1.403 130 K HN 0.447 nan 8.250 nan 0.000 0.456 131 P HA 0.040 nan 4.420 nan 0.000 0.268 131 P C -0.341 176.764 177.300 -0.324 0.000 1.204 131 P CA 0.058 62.854 63.100 -0.507 0.000 0.768 131 P CB 1.009 32.436 31.700 -0.455 0.000 0.842 132 V N 3.187 122.890 119.914 -0.352 0.000 2.482 132 V HA 0.168 4.288 4.120 -0.000 0.000 0.295 132 V C -0.242 175.727 176.094 -0.208 0.000 1.026 132 V CA -0.643 61.523 62.300 -0.223 0.000 0.856 132 V CB 1.663 33.378 31.823 -0.180 0.000 1.001 132 V HN 0.372 nan 8.190 nan 0.000 0.424 133 D N 4.221 124.520 120.400 -0.169 0.000 2.338 133 D HA 0.285 4.925 4.640 -0.000 0.000 0.255 133 D C 1.013 177.258 176.300 -0.091 0.000 1.237 133 D CA 0.132 54.048 54.000 -0.141 0.000 0.883 133 D CB 1.498 42.218 40.800 -0.133 0.000 1.087 133 D HN 0.386 nan 8.370 nan 0.000 0.485 134 L N 1.788 122.964 121.223 -0.077 0.000 2.102 134 L HA 0.081 4.421 4.340 -0.000 0.000 0.202 134 L C 0.565 177.399 176.870 -0.060 0.000 1.076 134 L CA 0.585 55.395 54.840 -0.051 0.000 0.761 134 L CB -0.032 42.011 42.059 -0.026 0.000 0.921 134 L HN 0.246 nan 8.230 nan 0.000 0.444 135 L N -0.053 121.116 121.223 -0.091 0.000 2.482 135 L HA 0.706 5.046 4.340 -0.000 0.000 0.269 135 L C -0.703 176.128 176.870 -0.064 0.000 0.967 135 L CA -0.230 54.539 54.840 -0.117 0.000 0.851 135 L CB 1.409 43.301 42.059 -0.277 0.000 1.242 135 L HN -0.037 nan 8.230 nan 0.000 0.404 136 A N 2.764 125.598 122.820 0.024 0.000 2.387 136 A HA 0.827 5.146 4.320 -0.000 0.000 0.298 136 A C 0.831 178.508 177.584 0.157 0.000 1.165 136 A CA -0.090 51.981 52.037 0.057 0.000 0.814 136 A CB 1.238 20.248 19.000 0.016 0.000 1.357 136 A HN 1.900 nan 8.150 nan 0.000 0.443 137 G N -1.089 107.787 108.800 0.128 0.000 2.143 137 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.248 137 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.248 137 G C 0.016 175.038 174.900 0.205 0.000 0.991 137 G CA 0.420 45.602 45.100 0.137 0.000 0.689 137 G HN 0.793 nan 8.290 nan 0.000 0.522 138 L N 0.687 122.025 121.223 0.192 0.000 2.417 138 L HA 0.367 4.707 4.340 -0.000 0.000 0.268 138 L C -1.418 175.546 176.870 0.157 0.000 1.158 138 L CA -2.095 52.861 54.840 0.193 0.000 0.819 138 L CB 0.395 42.546 42.059 0.153 0.000 1.112 138 L HN -0.103 nan 8.230 nan 0.000 0.458 139 P HA -0.024 nan 4.420 nan 0.000 0.267 139 P C -0.731 176.621 177.300 0.088 0.000 1.195 139 P CA 0.168 63.331 63.100 0.105 0.000 0.773 139 P CB 0.688 32.440 31.700 0.087 0.000 0.837 140 S N 0.320 116.049 115.700 0.048 0.000 2.537 140 S HA 0.725 5.195 4.470 -0.000 0.000 0.270 140 S C -1.117 173.471 174.600 -0.020 0.000 1.142 140 S CA -0.109 58.110 58.200 0.032 0.000 0.870 140 S CB 0.704 63.935 63.200 0.052 0.000 1.112 140 S HN 0.630 nan 8.310 nan 0.000 0.466 141 S N 2.873 118.553 115.700 -0.033 0.000 2.683 141 S HA 0.495 4.964 4.470 -0.000 0.000 0.269 141 S C -0.510 174.105 174.600 0.025 0.000 1.165 141 S CA -0.873 57.285 58.200 -0.069 0.000 0.840 141 S CB 0.714 63.703 63.200 -0.350 0.000 1.169 141 S HN 0.670 nan 8.310 nan 0.000 0.490 142 K N -0.109 120.379 120.400 0.146 0.000 2.444 142 K HA 0.284 4.604 4.320 -0.000 0.000 0.193 142 K C -0.560 176.102 176.600 0.104 0.000 1.024 142 K CA 0.372 56.738 56.287 0.131 0.000 1.077 142 K CB -0.103 32.487 32.500 0.151 0.000 0.833 142 K HN 0.500 nan 8.250 nan 0.000 0.517 143 D N -0.498 119.960 120.400 0.097 0.000 2.645 143 D HA 0.158 4.798 4.640 -0.000 0.000 0.228 143 D C -1.020 175.291 176.300 0.019 0.000 1.148 143 D CA -0.631 53.370 54.000 0.003 0.000 0.860 143 D CB 0.761 41.528 40.800 -0.056 0.000 1.548 143 D HN 0.158 nan 8.370 nan 0.000 0.460 144 H N 1.380 120.455 119.070 0.009 0.000 2.496 144 H HA -0.151 4.405 4.556 -0.000 0.000 0.323 144 H C 0.404 175.710 175.328 -0.036 0.000 1.054 144 H CA 0.007 56.039 56.048 -0.028 0.000 1.095 144 H CB -0.076 29.664 29.762 -0.035 0.000 1.595 144 H HN 0.312 nan 8.280 nan 0.000 0.388 145 Q N -0.080 119.770 119.800 0.083 0.000 2.339 145 Q HA 0.006 4.346 4.340 -0.000 0.000 0.205 145 Q C 1.637 177.629 176.000 -0.015 0.000 0.925 145 Q CA 0.955 56.779 55.803 0.036 0.000 0.898 145 Q CB 0.677 29.431 28.738 0.027 0.000 1.013 145 Q HN 0.640 nan 8.270 nan 0.000 0.504 146 S N -0.489 115.195 115.700 -0.026 0.000 4.158 146 S HA -0.299 4.170 4.470 -0.000 0.000 0.542 146 S C 1.207 175.758 174.600 -0.081 0.000 1.865 146 S CA 2.431 60.576 58.200 -0.092 0.000 4.248 146 S CB -1.570 61.514 63.200 -0.194 0.000 0.232 146 S HN 0.799 nan 8.310 nan 0.000 0.455 147 G N 1.074 109.716 108.800 -0.263 0.000 2.136 147 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.242 147 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.242 147 G C -0.214 174.627 174.900 -0.098 0.000 0.989 147 G CA 0.948 45.915 45.100 -0.222 0.000 0.682 147 G HN 0.748 nan 8.290 nan 0.000 0.522 148 R N -0.120 120.262 120.500 -0.196 0.000 2.442 148 R HA 0.676 5.015 4.340 -0.000 0.000 0.291 148 R C -0.011 176.301 176.300 0.020 0.000 1.069 148 R CA -0.259 55.816 56.100 -0.041 0.000 1.022 148 R CB 0.417 30.672 30.300 -0.075 0.000 0.976 148 R HN 0.408 nan 8.270 nan 0.000 0.443 149 L N 5.995 127.326 121.223 0.180 0.000 2.372 149 L HA 0.594 4.933 4.340 -0.000 0.000 0.274 149 L C -1.237 175.724 176.870 0.152 0.000 0.988 149 L CA -0.842 54.161 54.840 0.272 0.000 0.833 149 L CB 1.571 43.848 42.059 0.363 0.000 1.236 149 L HN 0.596 nan 8.230 nan 0.000 0.410 150 V N 2.497 122.499 119.914 0.147 0.000 3.040 150 V HA 0.641 4.761 4.120 -0.000 0.000 0.312 150 V C -0.823 175.349 176.094 0.130 0.000 1.115 150 V CA -0.803 61.570 62.300 0.122 0.000 0.998 150 V CB 2.244 34.148 31.823 0.135 0.000 1.042 150 V HN 0.488 nan 8.190 nan 0.000 0.433 151 I N 3.013 123.606 120.570 0.039 0.000 2.339 151 I HA 0.660 4.830 4.170 -0.000 0.000 0.290 151 I C 1.037 177.078 176.117 -0.127 0.000 0.994 151 I CA -0.022 61.245 61.300 -0.054 0.000 1.191 151 I CB 0.698 38.581 38.000 -0.195 0.000 1.343 151 I HN 1.015 nan 8.210 nan 0.000 0.458 152 G N 7.306 116.013 108.800 -0.157 0.000 2.588 152 G HA2 0.414 4.374 3.960 -0.000 0.000 0.281 152 G HA3 0.414 4.374 3.960 -0.000 0.000 0.281 152 G C -1.570 172.971 174.900 -0.600 0.000 1.236 152 G CA -0.814 43.783 45.100 -0.838 0.000 0.969 152 G HN 0.473 nan 8.290 nan 0.000 0.504 153 P HA -0.055 nan 4.420 nan 0.000 0.225 153 P C 0.579 177.740 177.300 -0.233 0.000 1.148 153 P CA 1.159 64.025 63.100 -0.391 0.000 0.779 153 P CB 0.149 31.630 31.700 -0.365 0.000 0.780 154 D N -1.163 119.115 120.400 -0.204 0.000 2.340 154 D HA -0.059 4.581 4.640 -0.000 0.000 0.220 154 D C 0.596 176.846 176.300 -0.083 0.000 1.039 154 D CA -0.124 53.823 54.000 -0.089 0.000 0.866 154 D CB -0.719 40.072 40.800 -0.015 0.000 0.913 154 D HN 0.095 nan 8.370 nan 0.000 0.523 155 Q N -0.551 119.172 119.800 -0.129 0.000 2.494 155 Q HA -0.143 4.197 4.340 -0.000 0.000 0.272 155 Q C -0.606 175.318 176.000 -0.126 0.000 1.145 155 Q CA 0.811 56.530 55.803 -0.140 0.000 0.943 155 Q CB -0.842 27.839 28.738 -0.095 0.000 1.338 155 Q HN 0.403 nan 8.270 nan 0.000 0.492 156 K N 0.300 120.646 120.400 -0.091 0.000 2.221 156 K HA 0.561 4.881 4.320 -0.000 0.000 0.243 156 K C 0.338 176.863 176.600 -0.125 0.000 0.968 156 K CA -0.831 55.370 56.287 -0.143 0.000 0.846 156 K CB 1.226 33.582 32.500 -0.239 0.000 1.141 156 K HN 0.079 nan 8.250 nan 0.000 0.434 157 I N 2.173 122.618 120.570 -0.209 0.000 2.371 157 I HA 0.123 4.293 4.170 -0.000 0.000 0.290 157 I C -0.618 175.395 176.117 -0.174 0.000 1.028 157 I CA -0.489 60.727 61.300 -0.140 0.000 1.345 157 I CB 0.260 38.155 38.000 -0.174 0.000 1.407 157 I HN 0.291 nan 8.210 nan 0.000 0.501 158 Y N 6.342 126.626 120.300 -0.027 0.000 2.328 158 Y HA 0.406 4.956 4.550 -0.000 0.000 0.337 158 Y C -0.601 175.329 175.900 0.049 0.000 0.966 158 Y CA -0.611 57.471 58.100 -0.030 0.000 1.136 158 Y CB 1.212 39.646 38.460 -0.044 0.000 1.170 158 Y HN 0.371 nan 8.280 nan 0.000 0.470 159 Y N 2.735 123.029 120.300 -0.011 0.000 2.373 159 Y HA 0.465 5.015 4.550 -0.000 0.000 0.336 159 Y C -0.331 175.535 175.900 -0.056 0.000 0.979 159 Y CA -1.241 56.845 58.100 -0.024 0.000 1.080 159 Y CB 1.500 39.937 38.460 -0.038 0.000 1.190 159 Y HN 0.637 nan 8.280 nan 0.000 0.446 160 T N 5.212 119.399 114.554 -0.612 0.000 2.771 160 T HA 0.519 4.869 4.350 -0.000 0.000 0.291 160 T C -0.605 173.685 174.700 -0.684 0.000 0.954 160 T CA -0.513 61.268 62.100 -0.532 0.000 1.045 160 T CB 0.844 69.457 68.868 -0.424 0.000 0.917 160 T HN 0.696 nan 8.240 nan 0.000 0.484 161 I N 3.177 123.544 120.570 -0.337 0.000 2.439 161 I HA 0.585 4.755 4.170 -0.000 0.000 0.283 161 I C 0.688 176.759 176.117 -0.077 0.000 1.023 161 I CA -0.658 60.550 61.300 -0.153 0.000 1.100 161 I CB 0.872 38.915 38.000 0.073 0.000 1.238 161 I HN 0.939 nan 8.210 nan 0.000 0.445 162 G N 4.385 113.145 108.800 -0.067 0.000 2.716 162 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.251 162 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.251 162 G C 0.549 175.469 174.900 0.035 0.000 1.224 162 G CA 0.199 45.279 45.100 -0.033 0.000 0.891 162 G HN 0.815 nan 8.290 nan 0.000 0.561 163 D N -1.308 119.135 120.400 0.072 0.000 2.336 163 D HA -0.046 4.594 4.640 -0.000 0.000 0.229 163 D C 0.943 177.312 176.300 0.116 0.000 1.061 163 D CA 0.082 54.165 54.000 0.137 0.000 0.875 163 D CB 0.114 41.072 40.800 0.264 0.000 0.904 163 D HN 0.294 nan 8.370 nan 0.000 0.525 164 Q N -1.439 118.411 119.800 0.084 0.000 2.362 164 Q HA -0.196 4.143 4.340 -0.000 0.000 0.220 164 Q C 1.335 177.254 176.000 -0.134 0.000 0.713 164 Q CA 1.187 56.956 55.803 -0.056 0.000 1.345 164 Q CB -2.497 26.161 28.738 -0.135 0.000 1.570 164 Q HN 0.755 nan 8.270 nan 0.000 0.701 165 G N 0.137 108.952 108.800 0.025 0.000 2.162 165 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.260 165 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.260 165 G C 0.212 175.199 174.900 0.145 0.000 0.976 165 G CA 0.497 45.548 45.100 -0.082 0.000 0.655 165 G HN 0.361 nan 8.290 nan 0.000 0.533 166 R N 0.187 120.770 120.500 0.139 0.000 2.640 166 R HA 0.267 4.607 4.340 -0.000 0.000 0.270 166 R C 1.284 177.712 176.300 0.214 0.000 1.024 166 R CA 0.659 56.860 56.100 0.168 0.000 1.085 166 R CB 0.018 30.383 30.300 0.108 0.000 0.963 166 R HN 0.475 nan 8.270 nan 0.000 0.426 167 N N 0.860 119.659 118.700 0.164 0.000 2.882 167 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 167 N C -1.276 174.279 175.510 0.075 0.000 1.079 167 N CA 1.109 54.249 53.050 0.150 0.000 0.800 167 N CB -0.247 38.397 38.487 0.262 0.000 1.124 167 N HN 0.777 nan 8.380 nan 0.000 0.557 168 Q N -0.527 119.283 119.800 0.017 0.000 2.472 168 Q HA 0.627 4.967 4.340 -0.000 0.000 0.281 168 Q C 0.735 176.674 176.000 -0.101 0.000 0.997 168 Q CA -0.411 55.359 55.803 -0.055 0.000 0.828 168 Q CB 1.334 30.109 28.738 0.061 0.000 1.443 168 Q HN -0.003 nan 8.270 nan 0.000 0.390 169 L N -0.439 120.695 121.223 -0.150 0.000 6.032 169 L HA -0.462 3.878 4.340 -0.000 0.000 0.053 169 L C 1.658 178.401 176.870 -0.212 0.000 2.286 169 L CA 1.624 56.368 54.840 -0.161 0.000 1.682 169 L CB -1.666 40.309 42.059 -0.140 0.000 2.737 169 L HN 1.023 nan 8.230 nan 0.000 0.986 170 A N -1.400 121.232 122.820 -0.313 0.000 2.067 170 A HA -0.085 4.234 4.320 -0.000 0.000 0.219 170 A C 1.324 178.614 177.584 -0.489 0.000 1.158 170 A CA 2.054 53.819 52.037 -0.454 0.000 0.661 170 A CB -0.621 17.984 19.000 -0.658 0.000 0.801 170 A HN 0.572 nan 8.150 nan 0.000 0.452 171 Y N -1.475 118.799 120.300 -0.044 0.000 2.681 171 Y HA 0.267 4.817 4.550 -0.000 0.000 0.267 171 Y C 1.474 177.348 175.900 -0.044 0.000 1.166 171 Y CA -0.542 57.553 58.100 -0.009 0.000 1.209 171 Y CB 0.064 38.522 38.460 -0.003 0.000 1.161 171 Y HN 0.236 nan 8.280 nan 0.000 0.534 172 L N 0.035 121.203 121.223 -0.092 0.000 2.064 172 L HA -0.270 4.070 4.340 -0.000 0.000 0.216 172 L C 1.201 177.847 176.870 -0.375 0.000 1.077 172 L CA 2.195 56.812 54.840 -0.371 0.000 0.766 172 L CB -0.556 41.042 42.059 -0.768 0.000 0.890 172 L HN 0.267 nan 8.230 nan 0.000 0.435 173 F N -1.069 118.936 119.950 0.092 0.000 2.732 173 F HA 0.211 4.738 4.527 -0.000 0.000 0.303 173 F C 0.769 176.644 175.800 0.124 0.000 1.110 173 F CA -0.506 57.566 58.000 0.121 0.000 1.355 173 F CB -0.223 38.832 39.000 0.091 0.000 1.081 173 F HN -0.109 nan 8.300 nan 0.000 0.565 174 L N 3.244 124.611 121.223 0.240 0.000 2.371 174 L HA 0.277 4.617 4.340 -0.000 0.000 0.272 174 L C -2.114 174.849 176.870 0.154 0.000 1.124 174 L CA -2.040 52.915 54.840 0.192 0.000 0.816 174 L CB 0.543 42.707 42.059 0.175 0.000 1.129 174 L HN -0.222 nan 8.230 nan 0.000 0.448 175 P HA 0.031 nan 4.420 nan 0.000 0.281 175 P C -0.714 176.603 177.300 0.028 0.000 1.286 175 P CA -0.382 62.776 63.100 0.097 0.000 0.772 175 P CB 0.550 32.303 31.700 0.088 0.000 0.862 176 N N 3.642 122.378 118.700 0.060 0.000 2.412 176 N HA -0.065 4.675 4.740 -0.000 0.000 0.258 176 N C 0.753 176.186 175.510 -0.127 0.000 1.236 176 N CA 0.443 53.500 53.050 0.013 0.000 0.882 176 N CB 0.579 39.082 38.487 0.027 0.000 1.066 176 N HN 0.342 nan 8.380 nan 0.000 0.465 177 Q N 2.291 121.991 119.800 -0.166 0.000 2.219 177 Q HA 0.132 4.472 4.340 -0.000 0.000 0.209 177 Q C 1.305 177.315 176.000 0.017 0.000 0.854 177 Q CA -0.115 55.511 55.803 -0.296 0.000 0.960 177 Q CB 0.299 28.828 28.738 -0.348 0.000 1.116 177 Q HN 0.689 nan 8.270 nan 0.000 0.500 178 A N 0.929 123.790 122.820 0.068 0.000 1.986 178 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 178 A C 1.938 179.591 177.584 0.115 0.000 1.171 178 A CA 1.286 53.394 52.037 0.118 0.000 0.640 178 A CB -0.017 19.106 19.000 0.204 0.000 0.811 178 A HN 0.171 nan 8.150 nan 0.000 0.451 179 Q N -0.450 119.456 119.800 0.175 0.000 2.425 179 Q HA 0.040 4.380 4.340 -0.000 0.000 0.204 179 Q C -0.389 175.705 176.000 0.157 0.000 0.933 179 Q CA 0.298 56.196 55.803 0.158 0.000 0.939 179 Q CB -0.039 28.768 28.738 0.116 0.000 1.044 179 Q HN 0.811 nan 8.270 nan 0.000 0.513 180 H N 0.409 119.497 119.070 0.029 0.000 2.511 180 H HA 0.342 4.898 4.556 -0.000 0.000 0.346 180 H C 0.324 175.674 175.328 0.037 0.000 1.128 180 H CA -0.033 56.045 56.048 0.049 0.000 1.342 180 H CB 0.940 30.738 29.762 0.058 0.000 1.470 180 H HN -0.051 nan 8.280 nan 0.000 0.546 181 T N 0.310 114.958 114.554 0.156 0.000 2.906 181 T HA 0.511 4.860 4.350 -0.000 0.000 0.295 181 T C -2.825 171.994 174.700 0.198 0.000 1.075 181 T CA -2.187 59.994 62.100 0.135 0.000 1.005 181 T CB 2.171 71.080 68.868 0.068 0.000 1.136 181 T HN 0.311 nan 8.240 nan 0.000 0.498 182 P HA 0.293 nan 4.420 nan 0.000 0.276 182 P C 0.010 177.414 177.300 0.173 0.000 1.244 182 P CA -0.230 63.001 63.100 0.219 0.000 0.801 182 P CB 0.531 32.391 31.700 0.266 0.000 1.006 183 T N -2.175 112.461 114.554 0.136 0.000 2.918 183 T HA 0.144 4.494 4.350 -0.000 0.000 0.283 183 T C 1.201 175.960 174.700 0.098 0.000 1.001 183 T CA -0.354 61.810 62.100 0.106 0.000 1.041 183 T CB 1.033 69.950 68.868 0.082 0.000 1.028 183 T HN 0.233 nan 8.240 nan 0.000 0.511 184 Q N 0.301 120.151 119.800 0.083 0.000 2.297 184 Q HA -0.127 4.213 4.340 -0.000 0.000 0.208 184 Q C 2.198 178.232 176.000 0.057 0.000 0.981 184 Q CA 1.729 57.576 55.803 0.074 0.000 0.876 184 Q CB -0.436 28.337 28.738 0.059 0.000 0.921 184 Q HN 0.852 nan 8.270 nan 0.000 0.446 185 Q N -0.706 119.122 119.800 0.047 0.000 2.187 185 Q HA -0.099 4.241 4.340 -0.000 0.000 0.199 185 Q C 1.759 177.770 176.000 0.017 0.000 0.957 185 Q CA 1.257 57.077 55.803 0.029 0.000 0.857 185 Q CB 0.129 28.881 28.738 0.024 0.000 0.929 185 Q HN 0.511 nan 8.270 nan 0.000 0.453 186 E N 0.553 120.771 120.200 0.030 0.000 2.072 186 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 186 E C 2.028 178.616 176.600 -0.021 0.000 0.982 186 E CA 0.604 57.005 56.400 0.002 0.000 0.803 186 E CB 0.026 29.748 29.700 0.036 0.000 0.755 186 E HN 0.286 nan 8.360 nan 0.000 0.453 187 L N 1.429 122.684 121.223 0.054 0.000 1.970 187 L HA -0.235 4.104 4.340 -0.000 0.000 0.212 187 L C 2.208 179.109 176.870 0.051 0.000 1.071 187 L CA 1.065 55.967 54.840 0.104 0.000 0.751 187 L CB -0.687 41.465 42.059 0.156 0.000 0.889 187 L HN 0.190 nan 8.230 nan 0.000 0.432 188 N N 0.396 119.120 118.700 0.041 0.000 2.133 188 N HA -0.179 4.561 4.740 -0.000 0.000 0.193 188 N C 1.565 177.069 175.510 -0.010 0.000 1.012 188 N CA 1.789 54.853 53.050 0.024 0.000 0.871 188 N CB -0.520 37.978 38.487 0.019 0.000 1.011 188 N HN 0.419 nan 8.380 nan 0.000 0.435 189 G N -0.021 108.753 108.800 -0.045 0.000 3.088 189 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.212 189 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.212 189 G C 0.232 175.022 174.900 -0.183 0.000 1.173 189 G CA -0.221 44.827 45.100 -0.087 0.000 0.779 189 G HN 0.234 nan 8.290 nan 0.000 0.540 190 K N 0.254 120.508 120.400 -0.243 0.000 3.077 190 K HA -0.203 4.117 4.320 -0.000 0.000 0.264 190 K C -0.594 175.419 176.600 -0.978 0.000 1.008 190 K CA 0.804 56.737 56.287 -0.589 0.000 0.740 190 K CB -0.779 31.553 32.500 -0.279 0.000 1.273 190 K HN 0.453 nan 8.250 nan 0.000 0.477 191 D N 0.401 120.379 120.400 -0.703 0.000 2.359 191 D HA 0.140 4.780 4.640 -0.000 0.000 0.230 191 D C -0.268 175.728 176.300 -0.506 0.000 1.118 191 D CA -0.291 53.411 54.000 -0.496 0.000 0.844 191 D CB 0.299 40.973 40.800 -0.210 0.000 1.059 191 D HN 0.241 nan 8.370 nan 0.000 0.493 192 Y N 2.746 122.906 120.300 -0.234 0.000 2.751 192 Y HA 0.085 4.634 4.550 -0.000 0.000 0.289 192 Y C 1.903 177.682 175.900 -0.201 0.000 1.110 192 Y CA -0.677 57.093 58.100 -0.550 0.000 1.251 192 Y CB 0.193 38.233 38.460 -0.699 0.000 1.178 192 Y HN 0.610 nan 8.280 nan 0.000 0.540 193 H N 0.756 119.808 119.070 -0.029 0.000 2.489 193 H HA -0.117 4.438 4.556 -0.000 0.000 0.293 193 H C 1.590 176.976 175.328 0.096 0.000 1.066 193 H CA 1.842 57.910 56.048 0.033 0.000 1.305 193 H CB 0.285 30.050 29.762 0.005 0.000 1.386 193 H HN 0.457 nan 8.280 nan 0.000 0.551 194 T N -2.580 111.992 114.554 0.031 0.000 3.148 194 T HA -0.017 4.332 4.350 -0.000 0.000 0.253 194 T C 1.012 175.868 174.700 0.260 0.000 1.134 194 T CA -0.135 62.006 62.100 0.069 0.000 1.051 194 T CB -0.925 68.078 68.868 0.225 0.000 0.959 194 T HN 0.378 nan 8.240 nan 0.000 0.525 195 Y N 2.296 122.626 120.300 0.049 0.000 2.851 195 Y HA 0.401 4.951 4.550 -0.000 0.000 0.369 195 Y C 0.477 176.394 175.900 0.028 0.000 1.226 195 Y CA -0.935 57.200 58.100 0.060 0.000 1.949 195 Y CB -0.655 37.860 38.460 0.092 0.000 2.059 195 Y HN 0.173 nan 8.280 nan 0.000 0.420 196 M N 0.000 119.676 119.600 0.125 0.000 2.327 196 M HA 0.439 4.919 4.480 -0.000 0.000 0.298 196 M C 0.524 176.869 176.300 0.075 0.000 1.065 196 M CA -0.688 54.651 55.300 0.066 0.000 0.916 196 M CB 2.234 34.834 32.600 0.000 0.000 1.630 196 M HN 0.457 nan 8.290 nan 0.000 0.442 197 G N 2.030 110.876 108.800 0.077 0.000 2.272 197 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.280 197 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.280 197 G C -0.489 174.513 174.900 0.170 0.000 1.067 197 G CA 0.004 45.177 45.100 0.122 0.000 0.902 197 G HN 0.524 nan 8.290 nan 0.000 0.500 198 K N -1.113 119.342 120.400 0.092 0.000 2.444 198 K HA 0.742 5.061 4.320 -0.000 0.000 0.252 198 K C -0.433 176.134 176.600 -0.056 0.000 0.993 198 K CA -0.994 55.349 56.287 0.093 0.000 0.847 198 K CB 2.424 34.906 32.500 -0.030 0.000 1.340 198 K HN 0.172 nan 8.250 nan 0.000 0.446 199 V N 2.826 122.730 119.914 -0.017 0.000 2.357 199 V HA 0.368 4.488 4.120 -0.000 0.000 0.284 199 V C -0.059 176.059 176.094 0.039 0.000 1.018 199 V CA -0.783 61.483 62.300 -0.057 0.000 0.841 199 V CB 0.965 32.784 31.823 -0.007 0.000 0.991 199 V HN 0.463 nan 8.190 nan 0.000 0.437 200 L N 4.971 126.188 121.223 -0.010 0.000 2.360 200 L HA 0.683 5.022 4.340 -0.000 0.000 0.271 200 L C 0.232 177.039 176.870 -0.104 0.000 1.057 200 L CA -0.631 54.184 54.840 -0.042 0.000 0.803 200 L CB 1.234 43.248 42.059 -0.076 0.000 1.207 200 L HN 0.529 nan 8.230 nan 0.000 0.445 201 R N 2.786 123.194 120.500 -0.153 0.000 2.473 201 R HA 0.564 4.904 4.340 -0.000 0.000 0.303 201 R C -1.670 174.506 176.300 -0.207 0.000 1.002 201 R CA -0.598 55.243 56.100 -0.432 0.000 0.884 201 R CB 0.971 30.904 30.300 -0.610 0.000 1.173 201 R HN 0.407 nan 8.270 nan 0.000 0.464 202 L N 2.261 123.358 121.223 -0.210 0.000 2.323 202 L HA 0.505 4.845 4.340 -0.000 0.000 0.265 202 L C 0.146 176.955 176.870 -0.101 0.000 1.012 202 L CA -1.184 53.623 54.840 -0.056 0.000 0.820 202 L CB 1.181 43.217 42.059 -0.039 0.000 1.334 202 L HN 0.594 nan 8.230 nan 0.000 0.427 203 N N 0.541 119.218 118.700 -0.039 0.000 2.444 203 N HA 0.228 4.968 4.740 -0.000 0.000 0.255 203 N C 1.310 176.786 175.510 -0.057 0.000 1.255 203 N CA -0.305 52.716 53.050 -0.048 0.000 0.933 203 N CB 1.161 39.639 38.487 -0.015 0.000 1.143 203 N HN 0.532 nan 8.380 nan 0.000 0.453 204 L N 0.275 121.464 121.223 -0.058 0.000 2.349 204 L HA -0.174 4.166 4.340 -0.000 0.000 0.220 204 L C 1.189 178.066 176.870 0.011 0.000 1.130 204 L CA 1.054 55.864 54.840 -0.051 0.000 0.791 204 L CB -0.325 41.735 42.059 0.000 0.000 0.918 204 L HN 0.579 nan 8.230 nan 0.000 0.444 205 D N -1.286 119.115 120.400 0.001 0.000 2.340 205 D HA 0.073 4.713 4.640 -0.000 0.000 0.217 205 D C 1.407 177.711 176.300 0.007 0.000 1.081 205 D CA 0.688 54.688 54.000 0.001 0.000 0.842 205 D CB 0.477 41.274 40.800 -0.005 0.000 0.934 205 D HN 0.193 nan 8.370 nan 0.000 0.511 206 G N 0.346 109.151 108.800 0.008 0.000 2.195 206 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.246 206 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.246 206 G C 0.502 175.473 174.900 0.117 0.000 0.984 206 G CA 0.381 45.489 45.100 0.013 0.000 0.633 206 G HN 0.777 nan 8.290 nan 0.000 0.525 207 S N -0.163 115.599 115.700 0.103 0.000 2.634 207 S HA 0.675 5.145 4.470 -0.000 0.000 0.261 207 S C 0.513 175.169 174.600 0.093 0.000 1.271 207 S CA -0.510 57.768 58.200 0.130 0.000 0.985 207 S CB 1.267 64.501 63.200 0.057 0.000 0.968 207 S HN 0.594 nan 8.310 nan 0.000 0.568 208 I N 2.171 122.710 120.570 -0.051 0.000 2.396 208 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 208 I C -2.264 173.807 176.117 -0.076 0.000 1.056 208 I CA -2.245 58.933 61.300 -0.203 0.000 1.365 208 I CB 0.574 38.396 38.000 -0.296 0.000 1.407 208 I HN 0.427 nan 8.210 nan 0.000 0.509 209 P HA 0.011 nan 4.420 nan 0.000 0.263 209 P C 0.267 177.558 177.300 -0.015 0.000 1.195 209 P CA -0.276 62.807 63.100 -0.029 0.000 0.762 209 P CB 0.443 32.123 31.700 -0.033 0.000 0.799 210 K N 2.429 122.825 120.400 -0.007 0.000 2.211 210 K HA -0.163 4.156 4.320 -0.000 0.000 0.204 210 K C 0.404 177.007 176.600 0.006 0.000 1.047 210 K CA 1.553 57.839 56.287 -0.001 0.000 0.935 210 K CB -0.398 32.103 32.500 0.001 0.000 0.728 210 K HN 0.367 nan 8.250 nan 0.000 0.452 211 D N 0.106 120.515 120.400 0.015 0.000 2.395 211 D HA 0.067 4.706 4.640 -0.000 0.000 0.226 211 D C -0.452 175.878 176.300 0.051 0.000 1.146 211 D CA -0.511 53.505 54.000 0.028 0.000 0.830 211 D CB -0.342 40.479 40.800 0.035 0.000 0.958 211 D HN -0.022 nan 8.370 nan 0.000 0.501 212 N N 2.357 121.087 118.700 0.050 0.000 2.444 212 N HA 0.219 4.959 4.740 -0.000 0.000 0.255 212 N C -2.212 173.315 175.510 0.028 0.000 1.255 212 N CA -1.324 51.781 53.050 0.092 0.000 0.933 212 N CB 0.443 38.989 38.487 0.098 0.000 1.143 212 N HN 0.077 nan 8.380 nan 0.000 0.453 213 P HA 0.012 nan 4.420 nan 0.000 0.270 213 P C -0.631 176.522 177.300 -0.245 0.000 1.223 213 P CA -0.148 62.829 63.100 -0.205 0.000 0.785 213 P CB 0.586 32.059 31.700 -0.379 0.000 0.923 214 S N 0.910 116.395 115.700 -0.359 0.000 2.489 214 S HA 0.638 5.107 4.470 -0.000 0.000 0.291 214 S C -1.273 173.066 174.600 -0.435 0.000 1.151 214 S CA -0.581 57.475 58.200 -0.239 0.000 1.082 214 S CB -0.400 62.727 63.200 -0.122 0.000 1.019 214 S HN 0.216 nan 8.310 nan 0.000 0.492 215 F N 3.368 123.341 119.950 0.038 0.000 2.529 215 F HA 0.478 5.005 4.527 -0.000 0.000 0.320 215 F C 1.018 176.846 175.800 0.047 0.000 1.118 215 F CA -0.956 57.071 58.000 0.045 0.000 0.915 215 F CB 1.409 40.449 39.000 0.067 0.000 1.161 215 F HN 0.634 nan 8.300 nan 0.000 0.445 216 N N 2.337 121.156 118.700 0.198 0.000 2.693 216 N HA -0.251 4.489 4.740 -0.000 0.000 0.250 216 N C 1.064 176.631 175.510 0.096 0.000 1.033 216 N CA 1.314 54.439 53.050 0.124 0.000 0.747 216 N CB -0.850 37.714 38.487 0.129 0.000 0.964 216 N HN 1.178 nan 8.380 nan 0.000 0.540 217 G N -2.281 106.563 108.800 0.073 0.000 2.176 217 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.232 217 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.232 217 G C -0.102 174.837 174.900 0.064 0.000 0.986 217 G CA 0.390 45.522 45.100 0.052 0.000 0.643 217 G HN 1.041 nan 8.290 nan 0.000 0.522 218 V N 0.122 120.098 119.914 0.103 0.000 2.789 218 V HA 0.810 4.930 4.120 -0.000 0.000 0.311 218 V C -0.308 175.869 176.094 0.139 0.000 1.073 218 V CA -0.721 61.646 62.300 0.112 0.000 0.921 218 V CB 2.325 34.225 31.823 0.129 0.000 1.009 218 V HN 0.592 nan 8.190 nan 0.000 0.426 219 V N 6.852 126.825 119.914 0.099 0.000 2.348 219 V HA 0.627 4.747 4.120 -0.000 0.000 0.270 219 V C 0.577 176.732 176.094 0.102 0.000 1.037 219 V CA 0.675 63.031 62.300 0.094 0.000 0.872 219 V CB 0.673 32.518 31.823 0.037 0.000 1.002 219 V HN 1.201 nan 8.190 nan 0.000 0.464 220 S N 2.678 118.472 115.700 0.156 0.000 2.837 220 S HA 0.429 4.899 4.470 -0.000 0.000 0.314 220 S C 0.791 175.398 174.600 0.012 0.000 1.098 220 S CA -0.549 57.728 58.200 0.128 0.000 0.903 220 S CB 0.900 64.298 63.200 0.329 0.000 1.310 220 S HN 0.634 nan 8.310 nan 0.000 0.581 221 H N -0.274 118.853 119.070 0.096 0.000 2.524 221 H HA 0.362 4.918 4.556 -0.000 0.000 0.282 221 H C -0.018 175.218 175.328 -0.152 0.000 1.016 221 H CA 0.552 56.550 56.048 -0.083 0.000 1.270 221 H CB -0.445 29.203 29.762 -0.190 0.000 1.394 221 H HN 0.334 nan 8.280 nan 0.000 0.568 222 I N 0.978 121.504 120.570 -0.074 0.000 2.668 222 I HA -0.219 3.951 4.170 -0.000 0.000 0.285 222 I C 0.864 177.139 176.117 0.263 0.000 1.168 222 I CA 0.476 61.747 61.300 -0.050 0.000 1.424 222 I CB 0.420 38.298 38.000 -0.204 0.000 1.377 222 I HN 0.249 nan 8.210 nan 0.000 0.560 223 Y N 5.583 125.949 120.300 0.111 0.000 2.506 223 Y HA 0.086 4.636 4.550 -0.000 0.000 0.287 223 Y C 1.114 177.225 175.900 0.352 0.000 1.147 223 Y CA 0.554 58.784 58.100 0.217 0.000 1.241 223 Y CB 0.595 39.133 38.460 0.130 0.000 1.279 223 Y HN 0.648 nan 8.280 nan 0.000 0.527 224 T N -0.267 114.499 114.554 0.353 0.000 2.896 224 T HA 0.600 4.950 4.350 -0.000 0.000 0.297 224 T C -1.018 173.827 174.700 0.241 0.000 1.108 224 T CA -0.580 61.734 62.100 0.357 0.000 1.004 224 T CB 2.047 71.204 68.868 0.482 0.000 1.159 224 T HN 0.263 nan 8.240 nan 0.000 0.499 225 L N -1.637 119.684 121.223 0.162 0.000 2.194 225 L HA 1.007 5.347 4.340 -0.000 0.000 0.248 225 L C 0.703 177.544 176.870 -0.049 0.000 1.071 225 L CA -0.195 54.672 54.840 0.044 0.000 0.901 225 L CB 0.340 42.320 42.059 -0.131 0.000 1.497 225 L HN 1.378 nan 8.230 nan 0.000 0.442 226 G N -0.396 108.395 108.800 -0.015 0.000 2.248 226 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.263 226 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.263 226 G C -0.266 174.591 174.900 -0.073 0.000 1.082 226 G CA 0.267 45.357 45.100 -0.017 0.000 0.863 226 G HN 0.953 nan 8.290 nan 0.000 0.495 227 H N -1.353 117.804 119.070 0.146 0.000 2.621 227 H HA 0.514 5.070 4.556 -0.000 0.000 0.360 227 H C 0.991 176.249 175.328 -0.117 0.000 1.163 227 H CA -0.312 55.738 56.048 0.003 0.000 1.194 227 H CB 2.024 31.730 29.762 -0.093 0.000 1.649 227 H HN 0.280 nan 8.280 nan 0.000 0.532 228 R N 0.977 121.247 120.500 -0.383 0.000 1.981 228 R HA 0.021 4.361 4.340 -0.000 0.000 0.207 228 R C -0.124 175.846 176.300 -0.551 0.000 1.375 228 R CA 0.386 55.957 56.100 -0.881 0.000 1.068 228 R CB 0.225 29.523 30.300 -1.670 0.000 0.890 228 R HN 0.418 nan 8.270 nan 0.000 0.481 229 N N 1.213 119.566 118.700 -0.579 0.000 2.790 229 N HA 0.251 4.991 4.740 -0.000 0.000 0.256 229 N C -2.776 172.554 175.510 -0.301 0.000 1.409 229 N CA -2.099 50.696 53.050 -0.425 0.000 0.799 229 N CB 1.751 39.901 38.487 -0.563 0.000 1.170 229 N HN 0.095 nan 8.380 nan 0.000 0.507 230 P HA 0.180 nan 4.420 nan 0.000 0.273 230 P C -0.156 177.011 177.300 -0.221 0.000 1.428 230 P CA 0.126 63.066 63.100 -0.268 0.000 0.995 230 P CB 0.706 32.179 31.700 -0.377 0.000 1.286 231 Q N 1.424 121.127 119.800 -0.162 0.000 2.392 231 Q HA 0.182 4.522 4.340 -0.000 0.000 0.203 231 Q C 1.003 176.942 176.000 -0.101 0.000 0.917 231 Q CA 0.080 55.819 55.803 -0.105 0.000 0.939 231 Q CB 0.526 29.230 28.738 -0.057 0.000 1.063 231 Q HN 0.468 nan 8.270 nan 0.000 0.516 232 G N 0.774 109.498 108.800 -0.127 0.000 2.470 232 G HA2 0.587 4.547 3.960 -0.000 0.000 0.320 232 G HA3 0.587 4.547 3.960 -0.000 0.000 0.320 232 G C -1.759 173.046 174.900 -0.157 0.000 1.245 232 G CA -0.283 44.752 45.100 -0.108 0.000 0.935 232 G HN 0.025 nan 8.290 nan 0.000 0.476 233 L N 1.588 122.725 121.223 -0.143 0.000 2.614 233 L HA 0.800 5.140 4.340 -0.000 0.000 0.264 233 L C -0.670 176.079 176.870 -0.202 0.000 0.940 233 L CA -0.316 54.395 54.840 -0.215 0.000 0.903 233 L CB 1.891 43.819 42.059 -0.218 0.000 1.306 233 L HN 1.043 nan 8.230 nan 0.000 0.410 234 A N 4.016 126.658 122.820 -0.297 0.000 2.513 234 A HA 0.711 5.031 4.320 -0.000 0.000 0.296 234 A C -1.572 175.784 177.584 -0.380 0.000 1.052 234 A CA -0.389 51.497 52.037 -0.252 0.000 0.714 234 A CB 0.685 19.581 19.000 -0.173 0.000 1.279 234 A HN 0.442 nan 8.150 nan 0.000 0.397 235 F N 1.822 121.622 119.950 -0.250 0.000 2.399 235 F HA 0.466 4.992 4.527 -0.000 0.000 0.342 235 F C 1.655 177.261 175.800 -0.324 0.000 1.106 235 F CA 0.837 58.667 58.000 -0.284 0.000 1.196 235 F CB 1.734 40.570 39.000 -0.272 0.000 1.163 235 F HN 0.669 nan 8.300 nan 0.000 0.547 236 T N 0.193 114.621 114.554 -0.210 0.000 2.881 236 T HA 0.304 4.653 4.350 -0.000 0.000 0.278 236 T C -1.969 172.558 174.700 -0.288 0.000 0.982 236 T CA -1.907 59.901 62.100 -0.487 0.000 0.989 236 T CB 1.475 69.739 68.868 -1.006 0.000 1.058 236 T HN 0.275 nan 8.240 nan 0.000 0.529 237 P HA -0.024 nan 4.420 nan 0.000 0.221 237 P C 0.718 177.980 177.300 -0.063 0.000 1.145 237 P CA 0.955 63.984 63.100 -0.119 0.000 0.795 237 P CB -0.356 31.314 31.700 -0.049 0.000 0.775 238 N N -2.030 116.637 118.700 -0.055 0.000 2.279 238 N HA 0.212 4.952 4.740 -0.000 0.000 0.226 238 N C 0.908 176.415 175.510 -0.004 0.000 1.126 238 N CA 0.244 53.296 53.050 0.004 0.000 0.846 238 N CB -0.249 38.282 38.487 0.074 0.000 1.050 238 N HN -0.002 nan 8.380 nan 0.000 0.502 239 G N 0.615 109.403 108.800 -0.020 0.000 2.159 239 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.256 239 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.256 239 G C -0.186 174.798 174.900 0.140 0.000 0.977 239 G CA -0.040 45.081 45.100 0.036 0.000 0.652 239 G HN 0.407 nan 8.290 nan 0.000 0.531 240 K N -0.608 119.824 120.400 0.052 0.000 2.098 240 K HA 0.644 4.964 4.320 -0.000 0.000 0.257 240 K C -0.467 176.051 176.600 -0.138 0.000 0.999 240 K CA -0.874 55.414 56.287 0.003 0.000 0.924 240 K CB 1.583 34.070 32.500 -0.023 0.000 1.028 240 K HN 0.111 nan 8.250 nan 0.000 0.466 241 L N 3.650 124.710 121.223 -0.271 0.000 2.295 241 L HA 0.325 4.665 4.340 -0.000 0.000 0.281 241 L C -1.166 175.470 176.870 -0.389 0.000 1.018 241 L CA -0.219 54.248 54.840 -0.621 0.000 0.841 241 L CB 0.470 42.034 42.059 -0.825 0.000 1.218 241 L HN 0.486 nan 8.230 nan 0.000 0.424 242 L N 4.339 125.342 121.223 -0.366 0.000 2.375 242 L HA 0.573 4.913 4.340 -0.000 0.000 0.271 242 L C -0.054 176.658 176.870 -0.263 0.000 1.107 242 L CA -0.303 54.390 54.840 -0.245 0.000 0.806 242 L CB 1.362 43.311 42.059 -0.183 0.000 1.146 242 L HN 0.599 nan 8.230 nan 0.000 0.447 243 Q N 1.783 121.457 119.800 -0.209 0.000 2.377 243 Q HA 0.463 4.802 4.340 -0.000 0.000 0.279 243 Q C -1.644 174.252 176.000 -0.173 0.000 1.049 243 Q CA -0.540 55.131 55.803 -0.219 0.000 0.825 243 Q CB 2.634 31.204 28.738 -0.278 0.000 1.401 243 Q HN 0.715 nan 8.270 nan 0.000 0.404 244 S N 1.468 117.069 115.700 -0.165 0.000 2.566 244 S HA 0.792 5.261 4.470 -0.000 0.000 0.298 244 S C -0.918 173.581 174.600 -0.168 0.000 1.083 244 S CA -0.560 57.553 58.200 -0.145 0.000 0.978 244 S CB 2.346 65.483 63.200 -0.105 0.000 1.073 244 S HN 0.645 nan 8.310 nan 0.000 0.491 245 E N 0.778 120.874 120.200 -0.173 0.000 2.321 245 E HA 0.196 4.546 4.350 -0.000 0.000 0.281 245 E C -1.337 175.127 176.600 -0.227 0.000 0.910 245 E CA -0.546 55.730 56.400 -0.207 0.000 0.770 245 E CB 1.472 31.054 29.700 -0.196 0.000 1.225 245 E HN 0.719 nan 8.360 nan 0.000 0.417 246 Q N 2.051 121.695 119.800 -0.261 0.000 2.296 246 Q HA 0.306 4.645 4.340 -0.000 0.000 0.262 246 Q C 0.156 175.924 176.000 -0.387 0.000 0.981 246 Q CA 0.086 55.730 55.803 -0.265 0.000 0.905 246 Q CB 1.601 30.187 28.738 -0.254 0.000 1.186 246 Q HN 0.633 nan 8.270 nan 0.000 0.399 247 G N 3.345 111.956 108.800 -0.314 0.000 2.557 247 G HA2 0.466 4.425 3.960 -0.000 0.000 0.302 247 G HA3 0.466 4.425 3.960 -0.000 0.000 0.302 247 G C -2.100 172.618 174.900 -0.305 0.000 1.311 247 G CA -0.939 43.918 45.100 -0.406 0.000 1.030 247 G HN 0.343 nan 8.290 nan 0.000 0.509 248 P HA 0.025 nan 4.420 nan 0.000 0.239 248 P C 0.419 177.631 177.300 -0.146 0.000 1.215 248 P CA 0.384 63.412 63.100 -0.120 0.000 0.654 248 P CB 0.527 32.246 31.700 0.032 0.000 1.146 249 N N -0.951 117.498 118.700 -0.419 0.000 2.461 249 N HA 0.022 4.762 4.740 -0.000 0.000 0.188 249 N C 0.698 176.104 175.510 -0.173 0.000 1.134 249 N CA 0.313 52.939 53.050 -0.705 0.000 0.878 249 N CB -0.271 37.170 38.487 -1.743 0.000 0.972 249 N HN 0.373 nan 8.380 nan 0.000 0.456 250 S N -1.715 113.925 115.700 -0.100 0.000 2.752 250 S HA 0.357 4.827 4.470 -0.000 0.000 0.284 250 S C -1.284 173.279 174.600 -0.061 0.000 1.189 250 S CA -0.894 57.307 58.200 0.002 0.000 0.835 250 S CB 1.686 64.921 63.200 0.059 0.000 1.192 250 S HN 0.057 nan 8.310 nan 0.000 0.506 251 D N 1.170 121.544 120.400 -0.044 0.000 2.705 251 D HA -0.096 4.544 4.640 -0.000 0.000 0.240 251 D C -1.135 175.061 176.300 -0.173 0.000 1.137 251 D CA 1.080 55.017 54.000 -0.105 0.000 0.677 251 D CB -1.194 39.538 40.800 -0.113 0.000 1.049 251 D HN 0.558 nan 8.370 nan 0.000 0.427 252 D N 1.177 121.468 120.400 -0.182 0.000 2.362 252 D HA 0.230 4.870 4.640 -0.000 0.000 0.242 252 D C 0.874 177.040 176.300 -0.223 0.000 1.132 252 D CA 0.526 54.401 54.000 -0.209 0.000 0.907 252 D CB 0.881 41.558 40.800 -0.205 0.000 1.195 252 D HN 0.248 nan 8.370 nan 0.000 0.429 253 E N 0.501 120.577 120.200 -0.207 0.000 2.288 253 E HA 0.421 4.771 4.350 -0.000 0.000 0.268 253 E C -0.515 175.984 176.600 -0.169 0.000 0.885 253 E CA -0.854 55.431 56.400 -0.191 0.000 0.767 253 E CB 2.137 31.742 29.700 -0.158 0.000 1.220 253 E HN 0.205 nan 8.360 nan 0.000 0.427 254 I N 2.733 123.211 120.570 -0.154 0.000 2.339 254 I HA 0.312 4.481 4.170 -0.000 0.000 0.290 254 I C -0.220 175.839 176.117 -0.097 0.000 0.994 254 I CA -0.528 60.696 61.300 -0.125 0.000 1.191 254 I CB 0.472 38.405 38.000 -0.112 0.000 1.343 254 I HN 0.417 nan 8.210 nan 0.000 0.458 255 N N 5.198 123.840 118.700 -0.096 0.000 2.381 255 N HA 0.492 5.232 4.740 -0.000 0.000 0.294 255 N C -1.224 174.250 175.510 -0.060 0.000 1.216 255 N CA -0.691 52.330 53.050 -0.048 0.000 0.803 255 N CB 2.916 41.368 38.487 -0.058 0.000 1.372 255 N HN 0.235 nan 8.380 nan 0.000 0.500 256 L N 2.325 123.559 121.223 0.018 0.000 2.298 256 L HA 0.467 4.807 4.340 -0.000 0.000 0.284 256 L C -0.719 176.191 176.870 0.066 0.000 1.013 256 L CA -0.665 54.177 54.840 0.003 0.000 0.824 256 L CB 0.544 42.617 42.059 0.023 0.000 1.221 256 L HN 0.406 nan 8.230 nan 0.000 0.418 257 I N 6.199 126.753 120.570 -0.026 0.000 2.337 257 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 257 I C -0.038 176.185 176.117 0.176 0.000 1.046 257 I CA -0.242 61.081 61.300 0.038 0.000 1.324 257 I CB 1.186 39.145 38.000 -0.068 0.000 1.409 257 I HN 0.181 nan 8.210 nan 0.000 0.494 258 V N 6.771 126.837 119.914 0.253 0.000 2.604 258 V HA 0.263 4.383 4.120 -0.000 0.000 0.305 258 V C 0.433 176.516 176.094 -0.017 0.000 1.043 258 V CA -1.261 61.125 62.300 0.143 0.000 0.888 258 V CB 2.205 34.086 31.823 0.097 0.000 0.995 258 V HN 0.684 nan 8.190 nan 0.000 0.429 259 K N 2.939 123.213 120.400 -0.211 0.000 2.473 259 K HA 0.154 4.473 4.320 -0.000 0.000 0.277 259 K C 1.157 177.566 176.600 -0.319 0.000 1.052 259 K CA 1.351 57.263 56.287 -0.625 0.000 1.114 259 K CB -0.235 32.072 32.500 -0.322 0.000 0.869 259 K HN 1.251 nan 8.250 nan 0.000 0.481 260 G N 2.604 111.237 108.800 -0.279 0.000 2.179 260 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 260 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 260 G C 0.411 175.368 174.900 0.096 0.000 0.977 260 G CA -0.007 45.030 45.100 -0.106 0.000 0.641 260 G HN 0.985 nan 8.290 nan 0.000 0.533 261 G N -0.319 108.551 108.800 0.116 0.000 2.491 261 G HA2 0.397 4.357 3.960 -0.000 0.000 0.242 261 G HA3 0.397 4.357 3.960 -0.000 0.000 0.242 261 G C -0.075 174.915 174.900 0.148 0.000 1.266 261 G CA 0.344 45.486 45.100 0.069 0.000 0.844 261 G HN 0.496 nan 8.290 nan 0.000 0.571 262 N N 0.693 119.356 118.700 -0.062 0.000 2.446 262 N HA 0.204 4.944 4.740 -0.000 0.000 0.265 262 N C -0.608 174.828 175.510 -0.124 0.000 0.975 262 N CA -0.716 52.380 53.050 0.077 0.000 0.928 262 N CB 1.127 39.770 38.487 0.259 0.000 1.160 262 N HN 0.413 nan 8.380 nan 0.000 0.495 263 Y N 1.906 122.165 120.300 -0.069 0.000 2.470 263 Y HA 0.245 4.795 4.550 -0.000 0.000 0.284 263 Y C 1.873 177.851 175.900 0.132 0.000 1.188 263 Y CA 0.430 58.468 58.100 -0.103 0.000 1.269 263 Y CB 0.135 38.346 38.460 -0.414 0.000 1.094 263 Y HN 0.817 nan 8.280 nan 0.000 0.518 264 G N -0.671 108.282 108.800 0.255 0.000 2.328 264 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.256 264 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.256 264 G C 0.464 175.128 174.900 -0.393 0.000 1.014 264 G CA 0.141 45.177 45.100 -0.108 0.000 0.620 264 G HN 0.478 nan 8.290 nan 0.000 0.530 265 W N 2.873 123.986 121.300 -0.312 0.000 2.181 265 W HA 0.419 5.079 4.660 -0.000 0.000 0.335 265 W C -1.430 174.856 176.519 -0.388 0.000 1.310 265 W CA -0.941 56.196 57.345 -0.348 0.000 1.226 265 W CB 1.290 30.616 29.460 -0.224 0.000 1.155 265 W HN 0.134 nan 8.180 nan 0.000 0.565 266 P HA -0.025 nan 4.420 nan 0.000 0.261 266 P C 0.615 177.022 177.300 -1.489 0.000 1.268 266 P CA 0.606 62.398 63.100 -2.181 0.000 0.833 266 P CB 0.200 30.593 31.700 -2.179 0.000 1.231 267 N N 0.073 118.019 118.700 -1.257 0.000 2.331 267 N HA 0.014 4.754 4.740 -0.000 0.000 0.180 267 N C 0.268 175.450 175.510 -0.547 0.000 1.019 267 N CA 0.907 53.372 53.050 -0.974 0.000 0.881 267 N CB 0.375 37.951 38.487 -1.518 0.000 0.972 267 N HN 0.099 nan 8.380 nan 0.000 0.435 268 V N 0.515 120.083 119.914 -0.576 0.000 2.623 268 V HA 0.519 4.639 4.120 -0.000 0.000 0.304 268 V C -0.661 175.331 176.094 -0.170 0.000 1.054 268 V CA -1.123 61.003 62.300 -0.290 0.000 0.882 268 V CB 1.720 33.268 31.823 -0.458 0.000 1.002 268 V HN 0.032 nan 8.190 nan 0.000 0.424 269 A N 3.556 126.243 122.820 -0.223 0.000 2.249 269 A HA 0.864 5.184 4.320 -0.000 0.000 0.314 269 A C 0.848 178.371 177.584 -0.103 0.000 1.290 269 A CA 0.424 52.303 52.037 -0.263 0.000 0.893 269 A CB 0.368 18.916 19.000 -0.753 0.000 1.165 269 A HN 2.151 nan 8.150 nan 0.000 0.530 270 G N 1.689 110.439 108.800 -0.083 0.000 2.527 270 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.268 270 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.268 270 G C 0.014 174.883 174.900 -0.052 0.000 1.175 270 G CA 0.374 45.379 45.100 -0.158 0.000 0.962 270 G HN 0.999 nan 8.290 nan 0.000 0.560 271 Y N 1.183 121.570 120.300 0.145 0.000 2.379 271 Y HA 0.392 4.941 4.550 -0.000 0.000 0.337 271 Y C 1.425 177.432 175.900 0.180 0.000 1.238 271 Y CA 0.630 58.849 58.100 0.200 0.000 1.405 271 Y CB 0.640 39.178 38.460 0.131 0.000 1.310 271 Y HN 0.472 nan 8.280 nan 0.000 0.569 272 K N 2.804 123.432 120.400 0.379 0.000 2.111 272 K HA -0.007 4.313 4.320 -0.000 0.000 0.249 272 K C -0.783 175.920 176.600 0.171 0.000 1.157 272 K CA -0.022 56.357 56.287 0.154 0.000 1.048 272 K CB -0.375 32.151 32.500 0.043 0.000 1.498 272 K HN 0.782 nan 8.250 nan 0.000 0.344 273 D N 0.820 121.324 120.400 0.173 0.000 2.520 273 D HA -0.004 4.636 4.640 -0.000 0.000 0.223 273 D C -0.389 175.980 176.300 0.115 0.000 1.186 273 D CA -0.275 53.809 54.000 0.140 0.000 0.821 273 D CB 0.211 41.107 40.800 0.160 0.000 1.072 273 D HN 0.308 nan 8.370 nan 0.000 0.518 274 D N -0.043 120.429 120.400 0.120 0.000 2.751 274 D HA -0.181 4.459 4.640 -0.000 0.000 0.233 274 D C -0.776 175.590 176.300 0.111 0.000 1.149 274 D CA 1.001 55.065 54.000 0.106 0.000 0.682 274 D CB -1.698 39.145 40.800 0.072 0.000 1.068 274 D HN 0.264 nan 8.370 nan 0.000 0.429 275 S N -1.314 114.471 115.700 0.141 0.000 2.566 275 S HA 0.523 4.993 4.470 -0.000 0.000 0.324 275 S C 1.169 175.875 174.600 0.176 0.000 1.081 275 S CA 0.543 58.825 58.200 0.137 0.000 1.105 275 S CB 1.207 64.481 63.200 0.124 0.000 0.981 275 S HN 0.731 nan 8.310 nan 0.000 0.464 276 G N 3.235 112.146 108.800 0.185 0.000 2.179 276 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 276 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 276 G C -0.275 174.819 174.900 0.324 0.000 0.977 276 G CA 0.819 46.073 45.100 0.257 0.000 0.641 276 G HN 1.047 nan 8.290 nan 0.000 0.533 277 Y N 0.147 120.511 120.300 0.107 0.000 2.571 277 Y HA 0.679 5.229 4.550 -0.000 0.000 0.341 277 Y C -0.597 175.331 175.900 0.047 0.000 1.076 277 Y CA -0.153 57.983 58.100 0.060 0.000 1.029 277 Y CB 1.684 40.176 38.460 0.054 0.000 1.308 277 Y HN 1.010 nan 8.280 nan 0.000 0.461 278 A N 3.179 125.505 122.820 -0.823 0.000 2.594 278 A HA 0.507 4.827 4.320 -0.000 0.000 0.295 278 A C -2.654 174.390 177.584 -0.900 0.000 1.071 278 A CA -0.643 51.031 52.037 -0.606 0.000 0.685 278 A CB 0.924 19.769 19.000 -0.259 0.000 1.285 278 A HN 0.747 nan 8.150 nan 0.000 0.405 279 Y N 2.100 122.040 120.300 -0.599 0.000 2.504 279 Y HA 0.547 5.097 4.550 -0.000 0.000 0.351 279 Y C 0.253 175.962 175.900 -0.320 0.000 0.988 279 Y CA -1.042 56.790 58.100 -0.447 0.000 1.239 279 Y CB 0.407 38.693 38.460 -0.291 0.000 1.128 279 Y HN 0.867 nan 8.280 nan 0.000 0.525 280 A N 5.959 128.517 122.820 -0.436 0.000 2.294 280 A HA 0.275 4.595 4.320 -0.000 0.000 0.316 280 A C -0.301 176.849 177.584 -0.724 0.000 1.359 280 A CA -0.743 50.953 52.037 -0.568 0.000 0.956 280 A CB -0.275 18.475 19.000 -0.416 0.000 1.155 280 A HN 0.744 nan 8.150 nan 0.000 0.544 281 N N 2.677 120.839 118.700 -0.896 0.000 2.555 281 N HA 0.184 4.924 4.740 -0.000 0.000 0.244 281 N C 0.180 175.474 175.510 -0.360 0.000 1.114 281 N CA -0.214 52.440 53.050 -0.660 0.000 0.963 281 N CB -0.148 37.922 38.487 -0.695 0.000 1.276 281 N HN 0.594 nan 8.380 nan 0.000 0.510 282 Y N 0.977 121.197 120.300 -0.132 0.000 2.293 282 Y HA -0.206 4.344 4.550 -0.000 0.000 0.291 282 Y C 2.542 178.524 175.900 0.137 0.000 1.137 282 Y CA 1.431 59.508 58.100 -0.039 0.000 1.202 282 Y CB -0.188 38.112 38.460 -0.268 0.000 0.990 282 Y HN 0.620 nan 8.280 nan 0.000 0.537 283 S N -0.080 115.756 115.700 0.226 0.000 2.419 283 S HA -0.214 4.256 4.470 -0.000 0.000 0.235 283 S C 1.954 176.644 174.600 0.150 0.000 1.019 283 S CA 1.017 59.352 58.200 0.225 0.000 0.982 283 S CB -0.518 62.782 63.200 0.167 0.000 0.789 283 S HN 0.347 nan 8.310 nan 0.000 0.490 284 A N 0.768 123.629 122.820 0.067 0.000 2.267 284 A HA 0.751 5.071 4.320 -0.000 0.000 0.213 284 A C 1.162 178.752 177.584 0.009 0.000 1.192 284 A CA 0.280 52.328 52.037 0.018 0.000 0.851 284 A CB -0.641 18.334 19.000 -0.041 0.000 0.881 284 A HN 0.827 nan 8.150 nan 0.000 0.494 285 A N -0.749 122.097 122.820 0.043 0.000 2.406 285 A HA 0.549 4.868 4.320 -0.000 0.000 0.243 285 A C 1.346 178.963 177.584 0.055 0.000 1.082 285 A CA 0.328 52.391 52.037 0.044 0.000 0.786 285 A CB 0.231 19.301 19.000 0.117 0.000 1.029 285 A HN 1.054 nan 8.150 nan 0.000 0.495 286 A N 0.809 123.645 122.820 0.025 0.000 2.095 286 A HA 0.128 4.448 4.320 -0.000 0.000 0.212 286 A C 0.925 178.502 177.584 -0.011 0.000 1.162 286 A CA 0.104 52.144 52.037 0.004 0.000 0.753 286 A CB -0.098 18.900 19.000 -0.003 0.000 0.840 286 A HN 0.744 nan 8.150 nan 0.000 0.468 287 N N 0.895 119.605 118.700 0.017 0.000 2.602 287 N HA 0.149 4.889 4.740 -0.000 0.000 0.238 287 N C -0.062 175.417 175.510 -0.051 0.000 1.084 287 N CA -0.105 52.946 53.050 0.002 0.000 0.952 287 N CB 1.132 39.646 38.487 0.045 0.000 1.244 287 N HN 0.036 nan 8.380 nan 0.000 0.512 288 K N 0.074 120.324 120.400 -0.251 0.000 2.574 288 K HA -0.041 4.278 4.320 -0.000 0.000 0.193 288 K C 1.772 178.112 176.600 -0.433 0.000 1.035 288 K CA 0.321 56.183 56.287 -0.709 0.000 0.982 288 K CB -0.005 32.145 32.500 -0.584 0.000 0.795 288 K HN 0.320 nan 8.250 nan 0.000 0.491 289 S N -0.345 115.280 115.700 -0.125 0.000 2.478 289 S HA 0.113 4.582 4.470 -0.000 0.000 0.222 289 S C 0.730 175.402 174.600 0.121 0.000 1.008 289 S CA -0.296 57.903 58.200 -0.002 0.000 0.928 289 S CB -0.054 63.147 63.200 0.001 0.000 0.781 289 S HN 0.185 nan 8.310 nan 0.000 0.518 290 I N 2.677 123.373 120.570 0.210 0.000 2.775 290 I HA 0.019 4.189 4.170 -0.000 0.000 0.290 290 I C -0.166 176.153 176.117 0.337 0.000 1.203 290 I CA -0.011 61.466 61.300 0.295 0.000 1.433 290 I CB 0.521 38.743 38.000 0.370 0.000 1.354 290 I HN 0.163 nan 8.210 nan 0.000 0.579 291 K N 4.438 124.959 120.400 0.202 0.000 2.118 291 K HA 0.302 4.622 4.320 -0.000 0.000 0.254 291 K C -0.605 176.031 176.600 0.060 0.000 0.961 291 K CA -0.717 55.633 56.287 0.104 0.000 0.876 291 K CB 0.566 33.115 32.500 0.081 0.000 1.077 291 K HN 0.290 nan 8.250 nan 0.000 0.440 292 D N 2.053 122.395 120.400 -0.097 0.000 2.347 292 D HA 0.108 4.748 4.640 -0.000 0.000 0.235 292 D C 0.496 176.804 176.300 0.013 0.000 1.149 292 D CA -0.178 53.736 54.000 -0.143 0.000 0.850 292 D CB 0.601 41.179 40.800 -0.369 0.000 1.061 292 D HN 0.464 nan 8.370 nan 0.000 0.487 293 L N 3.511 124.785 121.223 0.087 0.000 2.456 293 L HA -0.019 4.321 4.340 -0.000 0.000 0.224 293 L C 1.501 178.438 176.870 0.111 0.000 1.148 293 L CA 0.661 55.561 54.840 0.099 0.000 0.825 293 L CB -0.520 41.602 42.059 0.105 0.000 0.937 293 L HN 0.668 nan 8.230 nan 0.000 0.450 294 A N -0.056 122.813 122.820 0.082 0.000 2.822 294 A HA -0.224 4.096 4.320 -0.000 0.000 0.287 294 A C 1.061 178.658 177.584 0.022 0.000 1.479 294 A CA 0.791 52.881 52.037 0.089 0.000 0.779 294 A CB -1.445 17.705 19.000 0.251 0.000 1.022 294 A HN 0.522 nan 8.150 nan 0.000 0.532 295 Q N -0.179 119.611 119.800 -0.016 0.000 2.175 295 Q HA 0.212 4.552 4.340 -0.000 0.000 0.225 295 Q C 0.627 176.499 176.000 -0.214 0.000 0.837 295 Q CA 0.457 56.254 55.803 -0.010 0.000 1.032 295 Q CB -0.180 28.650 28.738 0.153 0.000 1.137 295 Q HN 0.891 nan 8.270 nan 0.000 0.483 296 N N -0.055 118.429 118.700 -0.360 0.000 2.776 296 N HA -0.262 4.478 4.740 -0.000 0.000 0.250 296 N C 0.650 176.052 175.510 -0.179 0.000 1.112 296 N CA 0.295 53.157 53.050 -0.313 0.000 0.733 296 N CB -0.537 37.568 38.487 -0.636 0.000 1.097 296 N HN 0.585 nan 8.380 nan 0.000 0.558 297 G N -1.894 106.819 108.800 -0.145 0.000 2.234 297 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.260 297 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.260 297 G C 0.807 175.634 174.900 -0.121 0.000 0.987 297 G CA 0.575 45.555 45.100 -0.200 0.000 0.625 297 G HN 0.350 nan 8.290 nan 0.000 0.532 298 V N 0.181 120.078 119.914 -0.028 0.000 2.427 298 V HA 0.101 4.221 4.120 -0.000 0.000 0.248 298 V C 1.319 177.435 176.094 0.037 0.000 1.051 298 V CA 2.445 64.771 62.300 0.043 0.000 1.048 298 V CB -0.250 31.670 31.823 0.161 0.000 0.666 298 V HN 0.558 nan 8.190 nan 0.000 0.456 299 K N 0.306 120.735 120.400 0.048 0.000 2.471 299 K HA 0.659 4.979 4.320 -0.000 0.000 0.252 299 K C -1.266 175.358 176.600 0.040 0.000 0.938 299 K CA -0.375 55.939 56.287 0.045 0.000 0.796 299 K CB 2.794 35.339 32.500 0.074 0.000 1.161 299 K HN 0.106 nan 8.250 nan 0.000 0.425 300 V N -1.271 118.655 119.914 0.020 0.000 3.078 300 V HA 0.853 4.973 4.120 -0.000 0.000 0.311 300 V C -0.188 175.927 176.094 0.035 0.000 1.138 300 V CA -1.204 61.117 62.300 0.033 0.000 1.007 300 V CB 1.627 33.430 31.823 -0.033 0.000 1.045 300 V HN 0.867 nan 8.190 nan 0.000 0.432 301 A N 1.880 124.743 122.820 0.072 0.000 2.448 301 A HA 0.761 5.081 4.320 -0.000 0.000 0.239 301 A C 0.859 178.460 177.584 0.027 0.000 1.080 301 A CA 0.249 52.325 52.037 0.064 0.000 0.779 301 A CB -0.038 19.026 19.000 0.106 0.000 1.026 301 A HN 2.418 nan 8.150 nan 0.000 0.499 302 A N -0.262 122.572 122.820 0.023 0.000 2.445 302 A HA 0.522 4.842 4.320 -0.000 0.000 0.242 302 A C 1.510 179.095 177.584 0.003 0.000 1.075 302 A CA 0.787 52.826 52.037 0.004 0.000 0.777 302 A CB -0.388 18.617 19.000 0.008 0.000 1.013 302 A HN 2.701 nan 8.150 nan 0.000 0.493 303 G N 0.023 108.810 108.800 -0.021 0.000 2.339 303 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.209 303 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.209 303 G C 0.450 175.313 174.900 -0.062 0.000 1.015 303 G CA 0.216 45.303 45.100 -0.021 0.000 0.635 303 G HN 2.021 nan 8.290 nan 0.000 0.499 304 V N 4.348 124.188 119.914 -0.125 0.000 2.465 304 V HA 0.656 4.776 4.120 -0.000 0.000 0.279 304 V C -1.792 174.143 176.094 -0.264 0.000 1.045 304 V CA -1.745 60.400 62.300 -0.260 0.000 0.938 304 V CB 1.282 32.762 31.823 -0.571 0.000 0.986 304 V HN 0.268 nan 8.190 nan 0.000 0.467 305 P HA 0.213 nan 4.420 nan 0.000 0.271 305 P C -0.920 176.193 177.300 -0.311 0.000 1.220 305 P CA 0.105 63.070 63.100 -0.225 0.000 0.768 305 P CB 1.100 32.692 31.700 -0.180 0.000 0.848 306 V N 3.974 123.745 119.914 -0.238 0.000 2.459 306 V HA 0.397 4.517 4.120 -0.000 0.000 0.295 306 V C 0.325 176.318 176.094 -0.168 0.000 1.029 306 V CA -0.204 61.948 62.300 -0.247 0.000 0.874 306 V CB 1.955 33.662 31.823 -0.194 0.000 0.985 306 V HN 0.538 nan 8.190 nan 0.000 0.438 307 T N 4.893 119.355 114.554 -0.153 0.000 2.792 307 T HA 0.402 4.752 4.350 -0.000 0.000 0.280 307 T C -0.199 174.494 174.700 -0.012 0.000 0.990 307 T CA -0.784 61.294 62.100 -0.037 0.000 0.960 307 T CB 1.122 70.023 68.868 0.055 0.000 0.939 307 T HN 0.517 nan 8.240 nan 0.000 0.439 308 K N 2.266 122.668 120.400 0.004 0.000 2.219 308 K HA 0.174 4.494 4.320 -0.000 0.000 0.258 308 K C 1.156 177.791 176.600 0.059 0.000 1.008 308 K CA -0.334 55.963 56.287 0.015 0.000 0.928 308 K CB 1.137 33.649 32.500 0.020 0.000 0.983 308 K HN 0.674 nan 8.250 nan 0.000 0.484 309 E N 0.625 120.866 120.200 0.069 0.000 2.118 309 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 309 E C 1.772 178.431 176.600 0.099 0.000 0.992 309 E CA 1.751 58.198 56.400 0.078 0.000 0.804 309 E CB 0.006 29.755 29.700 0.082 0.000 0.741 309 E HN 0.627 nan 8.360 nan 0.000 0.458 310 S N 0.626 116.372 115.700 0.076 0.000 2.515 310 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 310 S C 1.531 176.169 174.600 0.063 0.000 0.987 310 S CA 0.669 58.907 58.200 0.063 0.000 0.936 310 S CB -0.069 63.159 63.200 0.047 0.000 0.766 310 S HN 0.232 nan 8.310 nan 0.000 0.528 311 E N -0.238 120.012 120.200 0.082 0.000 2.385 311 E HA 0.075 4.425 4.350 -0.000 0.000 0.194 311 E C 0.146 176.820 176.600 0.124 0.000 1.013 311 E CA -0.382 56.063 56.400 0.075 0.000 0.866 311 E CB 0.042 29.778 29.700 0.059 0.000 0.832 311 E HN 0.689 nan 8.360 nan 0.000 0.500 312 W N 3.047 124.319 121.300 -0.047 0.000 2.223 312 W HA -0.037 4.623 4.660 -0.000 0.000 0.334 312 W C 0.531 177.016 176.519 -0.056 0.000 1.334 312 W CA 0.172 57.483 57.345 -0.056 0.000 1.246 312 W CB 0.615 30.014 29.460 -0.102 0.000 1.184 312 W HN -0.214 nan 8.180 nan 0.000 0.563 313 T N 3.818 118.115 114.554 -0.428 0.000 3.273 313 T HA 0.493 4.843 4.350 -0.000 0.000 0.242 313 T C 0.386 174.516 174.700 -0.950 0.000 1.228 313 T CA -0.282 61.497 62.100 -0.536 0.000 1.173 313 T CB -0.523 68.204 68.868 -0.234 0.000 1.134 313 T HN 0.590 nan 8.240 nan 0.000 0.635 314 G N 1.515 109.190 108.800 -1.874 0.000 2.528 314 G HA2 0.616 4.575 3.960 -0.000 0.000 0.289 314 G HA3 0.616 4.575 3.960 -0.000 0.000 0.289 314 G C -0.909 173.527 174.900 -0.774 0.000 1.192 314 G CA -1.084 42.922 45.100 -1.822 0.000 0.921 314 G HN 0.555 nan 8.290 nan 0.000 0.512 315 K N 0.261 120.439 120.400 -0.370 0.000 2.316 315 K HA 0.491 4.811 4.320 -0.000 0.000 0.251 315 K C -0.228 176.364 176.600 -0.014 0.000 0.934 315 K CA -1.083 55.116 56.287 -0.146 0.000 0.802 315 K CB 1.533 33.988 32.500 -0.075 0.000 1.171 315 K HN 0.283 nan 8.250 nan 0.000 0.426 316 N N 0.485 119.180 118.700 -0.009 0.000 2.725 316 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 316 N C -1.099 174.427 175.510 0.026 0.000 1.103 316 N CA 0.410 53.461 53.050 0.002 0.000 0.707 316 N CB -1.520 36.972 38.487 0.009 0.000 1.043 316 N HN 0.638 nan 8.380 nan 0.000 0.553 317 F N 0.798 120.719 119.950 -0.049 0.000 2.543 317 F HA 0.311 4.837 4.527 -0.000 0.000 0.375 317 F C 0.202 175.935 175.800 -0.111 0.000 1.075 317 F CA -0.467 57.534 58.000 0.001 0.000 1.225 317 F CB 0.577 39.673 39.000 0.160 0.000 1.099 317 F HN -0.096 nan 8.300 nan 0.000 0.561 318 V N 9.112 128.350 119.914 -1.126 0.000 2.357 318 V HA 0.349 4.469 4.120 -0.000 0.000 0.284 318 V C -1.981 173.348 176.094 -1.274 0.000 1.018 318 V CA -1.663 59.995 62.300 -1.070 0.000 0.841 318 V CB 1.199 32.393 31.823 -1.049 0.000 0.991 318 V HN 0.675 nan 8.190 nan 0.000 0.437 319 P HA 0.336 nan 4.420 nan 0.000 0.276 319 P C -2.689 174.482 177.300 -0.215 0.000 1.244 319 P CA -1.728 61.093 63.100 -0.465 0.000 0.801 319 P CB 0.508 32.166 31.700 -0.070 0.000 1.006 320 P HA 0.144 nan 4.420 nan 0.000 0.272 320 P C 1.058 178.302 177.300 -0.093 0.000 1.230 320 P CA -0.128 62.876 63.100 -0.160 0.000 0.788 320 P CB 0.955 32.477 31.700 -0.297 0.000 0.949 321 L N -0.343 120.854 121.223 -0.043 0.000 2.156 321 L HA 0.068 4.408 4.340 -0.000 0.000 0.208 321 L C 1.433 178.319 176.870 0.028 0.000 1.095 321 L CA 1.346 56.191 54.840 0.008 0.000 0.770 321 L CB -0.474 41.580 42.059 -0.009 0.000 0.914 321 L HN 0.498 nan 8.230 nan 0.000 0.439 322 K N 0.117 120.488 120.400 -0.049 0.000 2.557 322 K HA 0.292 4.611 4.320 -0.000 0.000 0.261 322 K C -1.121 175.398 176.600 -0.135 0.000 0.932 322 K CA -0.474 55.792 56.287 -0.035 0.000 0.829 322 K CB 2.035 34.507 32.500 -0.047 0.000 1.358 322 K HN -0.067 nan 8.250 nan 0.000 0.430 323 T N 0.851 115.349 114.554 -0.093 0.000 2.856 323 T HA 0.595 4.945 4.350 -0.000 0.000 0.283 323 T C -0.270 174.321 174.700 -0.183 0.000 1.008 323 T CA -0.882 61.128 62.100 -0.150 0.000 0.997 323 T CB 0.823 69.633 68.868 -0.096 0.000 0.992 323 T HN 0.430 nan 8.240 nan 0.000 0.454 324 L N 3.169 124.179 121.223 -0.355 0.000 2.480 324 L HA 0.495 4.835 4.340 -0.000 0.000 0.253 324 L C -1.448 175.060 176.870 -0.605 0.000 1.324 324 L CA -0.681 53.633 54.840 -0.878 0.000 0.916 324 L CB 0.044 41.519 42.059 -0.973 0.000 1.160 324 L HN 0.728 nan 8.230 nan 0.000 0.503 325 Y N -1.040 119.256 120.300 -0.008 0.000 2.677 325 Y HA 0.554 5.104 4.550 -0.000 0.000 0.334 325 Y C 0.325 176.227 175.900 0.003 0.000 1.154 325 Y CA -0.984 57.114 58.100 -0.004 0.000 1.070 325 Y CB 2.146 40.614 38.460 0.013 0.000 1.294 325 Y HN -0.010 nan 8.280 nan 0.000 0.475 326 T N 2.577 117.269 114.554 0.230 0.000 2.824 326 T HA 0.627 4.977 4.350 -0.000 0.000 0.280 326 T C -0.673 174.086 174.700 0.100 0.000 0.995 326 T CA -0.663 61.533 62.100 0.161 0.000 1.009 326 T CB 0.870 69.872 68.868 0.223 0.000 0.955 326 T HN 0.573 nan 8.240 nan 0.000 0.452 327 V N 1.261 121.207 119.914 0.053 0.000 3.158 327 V HA 0.671 4.790 4.120 -0.000 0.000 0.311 327 V C -0.811 175.324 176.094 0.069 0.000 1.181 327 V CA -1.272 61.031 62.300 0.005 0.000 1.054 327 V CB 1.754 33.441 31.823 -0.227 0.000 1.085 327 V HN 0.794 nan 8.190 nan 0.000 0.446 328 Q N -0.188 119.665 119.800 0.089 0.000 2.199 328 Q HA 0.345 4.685 4.340 -0.000 0.000 0.232 328 Q C -0.037 176.033 176.000 0.116 0.000 0.969 328 Q CA -0.617 55.244 55.803 0.098 0.000 0.925 328 Q CB 1.173 29.958 28.738 0.080 0.000 1.198 328 Q HN 0.772 nan 8.270 nan 0.000 0.494 329 D N 0.506 120.967 120.400 0.103 0.000 2.311 329 D HA -0.113 4.527 4.640 -0.000 0.000 0.212 329 D C 1.494 177.847 176.300 0.087 0.000 0.972 329 D CA 1.413 55.477 54.000 0.106 0.000 0.887 329 D CB -0.066 40.783 40.800 0.083 0.000 0.915 329 D HN 0.647 nan 8.370 nan 0.000 0.497 330 T N -2.712 111.884 114.554 0.071 0.000 3.129 330 T HA -0.057 4.293 4.350 -0.000 0.000 0.251 330 T C 0.765 175.470 174.700 0.009 0.000 1.117 330 T CA -0.467 61.655 62.100 0.036 0.000 1.034 330 T CB -0.515 68.368 68.868 0.024 0.000 0.968 330 T HN 0.027 nan 8.240 nan 0.000 0.526 331 Y N 2.988 123.221 120.300 -0.112 0.000 2.497 331 Y HA 0.343 4.893 4.550 -0.000 0.000 0.334 331 Y C 0.261 175.978 175.900 -0.307 0.000 1.199 331 Y CA -0.837 57.125 58.100 -0.230 0.000 1.425 331 Y CB 0.424 38.669 38.460 -0.359 0.000 1.291 331 Y HN 0.071 nan 8.280 nan 0.000 0.562 332 N N 4.802 123.008 118.700 -0.823 0.000 2.457 332 N HA 0.082 4.821 4.740 -0.000 0.000 0.250 332 N C -0.769 174.527 175.510 -0.357 0.000 0.982 332 N CA -0.182 52.606 53.050 -0.437 0.000 0.941 332 N CB 0.101 38.407 38.487 -0.303 0.000 1.120 332 N HN 0.699 nan 8.380 nan 0.000 0.505 333 Y N 1.645 122.072 120.300 0.213 0.000 2.529 333 Y HA 0.151 4.701 4.550 -0.000 0.000 0.290 333 Y C 0.156 176.322 175.900 0.444 0.000 1.177 333 Y CA 0.122 58.479 58.100 0.428 0.000 1.305 333 Y CB 0.103 38.722 38.460 0.265 0.000 1.047 333 Y HN 0.471 nan 8.280 nan 0.000 0.522 334 N N 1.049 119.948 118.700 0.331 0.000 3.044 334 N HA 0.026 4.766 4.740 -0.000 0.000 0.254 334 N C -1.376 174.209 175.510 0.125 0.000 1.253 334 N CA -0.349 52.844 53.050 0.238 0.000 0.944 334 N CB 0.346 38.939 38.487 0.176 0.000 1.217 334 N HN 0.038 nan 8.380 nan 0.000 0.498 335 D N 1.831 122.308 120.400 0.129 0.000 2.280 335 D HA 0.137 4.777 4.640 -0.000 0.000 0.243 335 D C -1.271 175.047 176.300 0.030 0.000 1.129 335 D CA -2.417 51.617 54.000 0.057 0.000 0.848 335 D CB 1.514 42.359 40.800 0.076 0.000 1.107 335 D HN 0.228 nan 8.370 nan 0.000 0.471 336 P HA -0.112 nan 4.420 nan 0.000 0.218 336 P C 1.148 178.444 177.300 -0.007 0.000 1.149 336 P CA 0.843 63.946 63.100 0.004 0.000 0.817 336 P CB 0.134 31.836 31.700 0.003 0.000 0.785 337 T N -0.434 114.117 114.554 -0.005 0.000 2.760 337 T HA -0.171 4.179 4.350 -0.000 0.000 0.269 337 T C 1.565 176.247 174.700 -0.030 0.000 1.047 337 T CA 1.341 63.434 62.100 -0.011 0.000 1.139 337 T CB -1.076 67.793 68.868 0.000 0.000 0.855 337 T HN 0.185 nan 8.240 nan 0.000 0.471 338 c N 1.385 119.959 118.600 -0.044 0.000 2.525 338 c HA 0.534 5.104 4.570 -0.000 0.000 0.313 338 c C 2.254 176.294 174.090 -0.084 0.000 1.311 338 c CA -0.934 55.341 56.329 -0.090 0.000 1.725 338 c CB -1.944 40.482 42.510 -0.141 0.000 1.926 338 c HN 0.791 nan 8.230 nan 0.000 0.595 339 G N 2.187 110.959 108.800 -0.048 0.000 2.679 339 G HA2 -0.475 3.485 3.960 -0.000 0.000 0.373 339 G HA3 -0.475 3.485 3.960 -0.000 0.000 0.373 339 G C 1.159 176.037 174.900 -0.036 0.000 1.114 339 G CA 1.539 46.619 45.100 -0.034 0.000 0.898 339 G HN 0.588 nan 8.290 nan 0.000 0.648 340 E N -0.076 120.102 120.200 -0.037 0.000 2.106 340 E HA -0.003 4.347 4.350 -0.000 0.000 0.192 340 E C 1.778 178.352 176.600 -0.043 0.000 0.984 340 E CA 1.332 57.716 56.400 -0.026 0.000 0.806 340 E CB -0.113 29.576 29.700 -0.018 0.000 0.750 340 E HN 0.415 nan 8.360 nan 0.000 0.458 341 M N 1.622 121.160 119.600 -0.104 0.000 3.654 341 M HA 0.156 4.636 4.480 -0.000 0.000 0.212 341 M C 0.639 176.731 176.300 -0.346 0.000 1.354 341 M CA 0.159 55.334 55.300 -0.208 0.000 1.564 341 M CB 0.820 33.237 32.600 -0.305 0.000 1.056 341 M HN -0.061 nan 8.290 nan 0.000 0.608 342 T N -0.182 114.252 114.554 -0.200 0.000 2.653 342 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 342 T C 1.586 175.992 174.700 -0.490 0.000 1.035 342 T CA 2.448 64.425 62.100 -0.204 0.000 1.154 342 T CB -0.578 68.267 68.868 -0.037 0.000 0.862 342 T HN 0.724 nan 8.240 nan 0.000 0.441 343 Y N 1.689 121.471 120.300 -0.864 0.000 2.139 343 Y HA -0.186 4.364 4.550 -0.000 0.000 0.282 343 Y C 2.082 177.536 175.900 -0.742 0.000 1.179 343 Y CA 0.798 57.904 58.100 -1.657 0.000 1.161 343 Y CB -1.039 36.526 38.460 -1.492 0.000 0.970 343 Y HN 0.109 nan 8.280 nan 0.000 0.511 344 I N 0.304 120.260 120.570 -1.024 0.000 2.399 344 I HA -0.323 3.847 4.170 -0.000 0.000 0.254 344 I C 2.070 178.074 176.117 -0.189 0.000 1.146 344 I CA 1.309 62.264 61.300 -0.575 0.000 1.412 344 I CB -1.407 36.236 38.000 -0.595 0.000 1.076 344 I HN 0.512 nan 8.210 nan 0.000 0.432 345 c N -0.383 118.134 118.600 -0.138 0.000 2.618 345 c HA -0.000 4.570 4.570 -0.000 0.000 0.264 345 c C 1.146 175.441 174.090 0.343 0.000 1.334 345 c CA -1.035 55.345 56.329 0.084 0.000 1.731 345 c CB -1.066 41.487 42.510 0.072 0.000 1.852 345 c HN 0.368 nan 8.230 nan 0.000 0.566 346 W N 2.273 123.722 121.300 0.247 0.000 2.209 346 W HA 0.172 4.832 4.660 -0.000 0.000 0.344 346 W C -1.916 174.766 176.519 0.271 0.000 1.285 346 W CA -1.993 55.558 57.345 0.343 0.000 1.267 346 W CB -0.712 28.942 29.460 0.322 0.000 1.167 346 W HN 0.110 nan 8.180 nan 0.000 0.574 347 P HA 0.021 nan 4.420 nan 0.000 0.226 347 P C -0.225 177.302 177.300 0.379 0.000 1.783 347 P CA 0.321 63.604 63.100 0.306 0.000 0.980 347 P CB -0.436 31.227 31.700 -0.061 0.000 1.967 348 T N -3.044 111.736 114.554 0.378 0.000 2.865 348 T HA 0.457 4.807 4.350 -0.000 0.000 0.294 348 T C 0.777 175.603 174.700 0.210 0.000 1.119 348 T CA -0.606 61.626 62.100 0.219 0.000 1.007 348 T CB 1.858 70.846 68.868 0.200 0.000 1.225 348 T HN -0.085 nan 8.240 nan 0.000 0.515 349 V N -2.889 117.071 119.914 0.078 0.000 3.502 349 V HA 0.708 4.828 4.120 -0.000 0.000 0.288 349 V C 1.042 177.214 176.094 0.130 0.000 1.461 349 V CA 0.215 62.610 62.300 0.159 0.000 1.029 349 V CB -0.768 31.194 31.823 0.232 0.000 0.843 349 V HN 2.165 nan 8.190 nan 0.000 0.438 350 A N 1.392 124.259 122.820 0.078 0.000 2.183 350 A HA -0.083 4.237 4.320 -0.000 0.000 0.278 350 A C -1.644 175.976 177.584 0.060 0.000 1.404 350 A CA 0.654 52.728 52.037 0.063 0.000 0.737 350 A CB -2.030 17.028 19.000 0.096 0.000 1.172 350 A HN 0.669 nan 8.150 nan 0.000 0.338 351 P HA 0.237 nan 4.420 nan 0.000 0.276 351 P C 0.792 178.097 177.300 0.008 0.000 1.243 351 P CA 0.495 63.614 63.100 0.031 0.000 0.768 351 P CB 1.249 32.934 31.700 -0.026 0.000 0.856 352 S N 1.245 116.964 115.700 0.030 0.000 2.511 352 S HA 0.221 4.691 4.470 -0.000 0.000 0.214 352 S C 0.846 175.432 174.600 -0.024 0.000 0.997 352 S CA -0.042 58.162 58.200 0.006 0.000 0.908 352 S CB 0.022 63.237 63.200 0.024 0.000 0.803 352 S HN 0.523 nan 8.310 nan 0.000 0.504 353 S N -0.325 115.372 115.700 -0.005 0.000 2.800 353 S HA 0.797 5.267 4.470 -0.000 0.000 0.293 353 S C -2.139 172.466 174.600 0.008 0.000 1.209 353 S CA -0.067 58.129 58.200 -0.007 0.000 0.884 353 S CB 1.140 64.348 63.200 0.013 0.000 1.244 353 S HN 1.114 nan 8.310 nan 0.000 0.540 354 A N 1.327 124.166 122.820 0.032 0.000 2.500 354 A HA 0.623 4.942 4.320 -0.000 0.000 0.291 354 A C -2.164 175.486 177.584 0.110 0.000 1.048 354 A CA -0.262 51.797 52.037 0.038 0.000 0.791 354 A CB 0.740 19.715 19.000 -0.043 0.000 1.309 354 A HN 0.946 nan 8.150 nan 0.000 0.397 355 Y N 2.616 122.919 120.300 0.006 0.000 2.338 355 Y HA 0.550 5.100 4.550 -0.000 0.000 0.333 355 Y C -0.801 175.135 175.900 0.061 0.000 0.968 355 Y CA -0.781 57.343 58.100 0.039 0.000 1.123 355 Y CB 1.903 40.414 38.460 0.085 0.000 1.165 355 Y HN 0.533 nan 8.280 nan 0.000 0.452 356 V N 7.989 127.586 119.914 -0.528 0.000 2.405 356 V HA -0.028 4.092 4.120 -0.000 0.000 0.264 356 V C -0.444 175.362 176.094 -0.479 0.000 1.048 356 V CA -0.294 61.776 62.300 -0.382 0.000 0.966 356 V CB -0.389 31.226 31.823 -0.346 0.000 1.015 356 V HN 0.698 nan 8.190 nan 0.000 0.477 357 Y N 5.858 126.061 120.300 -0.163 0.000 2.537 357 Y HA 0.138 4.688 4.550 -0.000 0.000 0.339 357 Y C 1.248 177.180 175.900 0.053 0.000 1.066 357 Y CA -0.015 58.123 58.100 0.063 0.000 1.357 357 Y CB 0.518 39.147 38.460 0.282 0.000 1.175 357 Y HN 0.596 nan 8.280 nan 0.000 0.525 358 K N 5.091 125.209 120.400 -0.469 0.000 2.372 358 K HA 0.251 4.570 4.320 -0.000 0.000 0.200 358 K C 1.219 177.561 176.600 -0.431 0.000 1.022 358 K CA 0.347 56.431 56.287 -0.338 0.000 1.125 358 K CB 0.109 32.469 32.500 -0.234 0.000 0.855 358 K HN 1.056 nan 8.250 nan 0.000 0.524 359 G N 1.224 109.464 108.800 -0.933 0.000 2.582 359 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.288 359 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.288 359 G C 0.362 175.098 174.900 -0.274 0.000 1.247 359 G CA -0.262 44.532 45.100 -0.510 0.000 0.972 359 G HN 0.657 nan 8.290 nan 0.000 0.557 360 G N -2.018 106.711 108.800 -0.119 0.000 2.302 360 G HA2 0.484 4.444 3.960 -0.000 0.000 0.264 360 G HA3 0.484 4.444 3.960 -0.000 0.000 0.264 360 G C 0.686 175.560 174.900 -0.042 0.000 1.335 360 G CA 0.681 45.729 45.100 -0.086 0.000 0.982 360 G HN 1.720 nan 8.290 nan 0.000 0.473 361 K N -0.097 120.280 120.400 -0.039 0.000 2.283 361 K HA 0.112 4.432 4.320 -0.000 0.000 0.202 361 K C 1.172 177.760 176.600 -0.018 0.000 1.048 361 K CA 1.526 57.799 56.287 -0.023 0.000 0.948 361 K CB 0.027 32.515 32.500 -0.021 0.000 0.742 361 K HN 0.279 nan 8.250 nan 0.000 0.458 362 K N 0.971 121.358 120.400 -0.021 0.000 2.758 362 K HA 0.305 4.625 4.320 -0.000 0.000 0.208 362 K C -0.676 175.919 176.600 -0.008 0.000 1.091 362 K CA -0.350 55.924 56.287 -0.022 0.000 1.059 362 K CB 1.406 33.888 32.500 -0.030 0.000 0.801 362 K HN 0.211 nan 8.250 nan 0.000 0.470 363 A N 1.344 124.180 122.820 0.026 0.000 2.603 363 A HA -0.018 4.302 4.320 -0.000 0.000 0.235 363 A C 0.280 177.892 177.584 0.046 0.000 1.035 363 A CA 0.192 52.300 52.037 0.118 0.000 0.755 363 A CB -0.325 18.753 19.000 0.130 0.000 0.954 363 A HN 0.411 nan 8.150 nan 0.000 0.511 364 I N 2.330 122.888 120.570 -0.021 0.000 2.517 364 I HA 0.022 4.192 4.170 -0.000 0.000 0.285 364 I C 0.939 176.941 176.117 -0.192 0.000 1.106 364 I CA 0.114 61.167 61.300 -0.411 0.000 1.402 364 I CB 0.336 37.544 38.000 -1.320 0.000 1.399 364 I HN 0.625 nan 8.210 nan 0.000 0.535 365 T N 5.921 120.410 114.554 -0.109 0.000 2.800 365 T HA 0.095 4.445 4.350 -0.000 0.000 0.283 365 T C 1.145 175.936 174.700 0.152 0.000 0.999 365 T CA 1.323 63.438 62.100 0.026 0.000 1.176 365 T CB 0.262 69.130 68.868 -0.001 0.000 0.973 365 T HN 1.101 nan 8.240 nan 0.000 0.519 366 G N 3.050 111.971 108.800 0.201 0.000 2.159 366 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.256 366 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.256 366 G C 0.439 175.556 174.900 0.361 0.000 0.977 366 G CA -0.134 45.113 45.100 0.244 0.000 0.652 366 G HN 0.757 nan 8.290 nan 0.000 0.531 367 W N 1.269 122.605 121.300 0.060 0.000 3.316 367 W HA 0.544 5.203 4.660 -0.000 0.000 0.327 367 W C 0.755 177.394 176.519 0.199 0.000 1.232 367 W CA -0.716 56.650 57.345 0.034 0.000 1.805 367 W CB 0.209 29.541 29.460 -0.213 0.000 1.090 367 W HN 0.266 nan 8.180 nan 0.000 0.654 368 E N 1.442 121.852 120.200 0.350 0.000 2.452 368 E HA -0.056 4.294 4.350 -0.000 0.000 0.261 368 E C 0.809 177.507 176.600 0.163 0.000 0.987 368 E CA 0.677 57.228 56.400 0.253 0.000 0.926 368 E CB -0.084 29.706 29.700 0.151 0.000 0.934 368 E HN 0.004 nan 8.360 nan 0.000 0.452 369 N N 0.817 119.608 118.700 0.152 0.000 2.727 369 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 369 N C -0.764 174.793 175.510 0.078 0.000 1.048 369 N CA 1.391 54.452 53.050 0.017 0.000 0.714 369 N CB -1.951 36.315 38.487 -0.368 0.000 0.959 369 N HN 0.619 nan 8.380 nan 0.000 0.544 370 T N -2.390 112.277 114.554 0.189 0.000 2.929 370 T HA 0.672 5.022 4.350 -0.000 0.000 0.284 370 T C 0.163 174.934 174.700 0.118 0.000 1.014 370 T CA -1.033 61.111 62.100 0.072 0.000 1.051 370 T CB 2.701 71.508 68.868 -0.102 0.000 1.028 370 T HN 0.167 nan 8.240 nan 0.000 0.485 371 L N 2.237 123.481 121.223 0.034 0.000 2.333 371 L HA 0.599 4.939 4.340 -0.000 0.000 0.280 371 L C -1.164 175.716 176.870 0.017 0.000 1.004 371 L CA -0.917 53.946 54.840 0.038 0.000 0.820 371 L CB 1.055 43.121 42.059 0.012 0.000 1.247 371 L HN 0.699 nan 8.230 nan 0.000 0.416 372 L N 5.980 127.261 121.223 0.097 0.000 2.295 372 L HA 0.617 4.957 4.340 -0.000 0.000 0.285 372 L C -0.845 176.087 176.870 0.103 0.000 1.035 372 L CA -0.885 54.004 54.840 0.081 0.000 0.806 372 L CB 1.661 43.820 42.059 0.168 0.000 1.214 372 L HN 0.325 nan 8.230 nan 0.000 0.426 373 V N 4.319 124.291 119.914 0.096 0.000 2.419 373 V HA 0.309 4.429 4.120 -0.000 0.000 0.287 373 V C -2.180 174.013 176.094 0.165 0.000 1.017 373 V CA -1.513 60.860 62.300 0.122 0.000 0.844 373 V CB 1.700 33.591 31.823 0.113 0.000 1.011 373 V HN 0.593 nan 8.190 nan 0.000 0.429 374 P HA 0.194 nan 4.420 nan 0.000 0.275 374 P C -0.415 176.992 177.300 0.178 0.000 1.227 374 P CA 0.049 63.217 63.100 0.114 0.000 0.781 374 P CB 1.471 33.229 31.700 0.097 0.000 0.906 375 S N 2.514 118.337 115.700 0.204 0.000 2.437 375 S HA 0.328 4.798 4.470 -0.000 0.000 0.305 375 S C 1.186 175.872 174.600 0.143 0.000 1.109 375 S CA -0.792 57.526 58.200 0.196 0.000 1.099 375 S CB 0.043 63.356 63.200 0.188 0.000 1.004 375 S HN 0.289 nan 8.310 nan 0.000 0.475 376 L N 5.080 126.361 121.223 0.097 0.000 2.022 376 L HA 0.045 4.385 4.340 -0.000 0.000 0.204 376 L C 2.572 179.444 176.870 0.003 0.000 1.076 376 L CA 1.169 56.038 54.840 0.048 0.000 0.749 376 L CB -0.466 41.629 42.059 0.060 0.000 0.903 376 L HN 0.749 nan 8.230 nan 0.000 0.439 377 K N -0.440 119.974 120.400 0.023 0.000 2.365 377 K HA -0.072 4.248 4.320 -0.000 0.000 0.199 377 K C 1.743 178.276 176.600 -0.112 0.000 1.045 377 K CA 0.862 57.136 56.287 -0.022 0.000 0.962 377 K CB 0.071 32.590 32.500 0.031 0.000 0.759 377 K HN 0.163 nan 8.250 nan 0.000 0.469 378 R N 0.073 120.491 120.500 -0.138 0.000 2.335 378 R HA 0.108 4.448 4.340 -0.000 0.000 0.210 378 R C 0.707 176.877 176.300 -0.217 0.000 0.892 378 R CA 0.709 56.611 56.100 -0.329 0.000 1.048 378 R CB 0.416 30.356 30.300 -0.599 0.000 1.067 378 R HN 0.485 nan 8.270 nan 0.000 0.524 379 G N 2.029 110.759 108.800 -0.117 0.000 2.295 379 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.287 379 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.287 379 G C 0.176 175.182 174.900 0.177 0.000 1.055 379 G CA 0.648 45.678 45.100 -0.118 0.000 0.922 379 G HN 0.299 nan 8.290 nan 0.000 0.503 380 V N -3.199 116.849 119.914 0.224 0.000 3.167 380 V HA 0.884 5.003 4.120 -0.000 0.000 0.310 380 V C -0.050 176.007 176.094 -0.062 0.000 1.207 380 V CA -1.910 60.440 62.300 0.084 0.000 1.059 380 V CB 2.269 33.930 31.823 -0.269 0.000 1.079 380 V HN 0.261 nan 8.190 nan 0.000 0.446 381 I N 1.578 121.984 120.570 -0.274 0.000 2.389 381 I HA 0.493 4.663 4.170 -0.000 0.000 0.288 381 I C -0.701 175.245 176.117 -0.283 0.000 0.999 381 I CA -0.427 60.727 61.300 -0.242 0.000 1.129 381 I CB 1.138 39.026 38.000 -0.187 0.000 1.288 381 I HN 0.600 nan 8.210 nan 0.000 0.444 382 F N 5.007 124.925 119.950 -0.052 0.000 2.384 382 F HA 0.424 4.951 4.527 -0.000 0.000 0.338 382 F C 1.035 176.729 175.800 -0.176 0.000 1.103 382 F CA -0.443 57.505 58.000 -0.086 0.000 1.157 382 F CB 0.989 39.969 39.000 -0.033 0.000 1.167 382 F HN 0.346 nan 8.300 nan 0.000 0.529 383 R N 4.487 124.951 120.500 -0.060 0.000 2.265 383 R HA 0.580 4.920 4.340 -0.000 0.000 0.328 383 R C -1.458 174.752 176.300 -0.151 0.000 0.969 383 R CA -0.388 55.549 56.100 -0.272 0.000 0.832 383 R CB 0.545 30.478 30.300 -0.612 0.000 1.139 383 R HN 0.720 nan 8.270 nan 0.000 0.457 384 I N 4.411 124.908 120.570 -0.122 0.000 2.382 384 I HA 0.244 4.413 4.170 -0.000 0.000 0.286 384 I C -0.358 175.712 176.117 -0.077 0.000 1.002 384 I CA -0.951 60.302 61.300 -0.077 0.000 1.135 384 I CB 1.816 39.780 38.000 -0.060 0.000 1.288 384 I HN 0.403 nan 8.210 nan 0.000 0.448 385 K N 6.198 126.563 120.400 -0.060 0.000 2.205 385 K HA 0.636 4.956 4.320 -0.000 0.000 0.279 385 K C -1.270 175.260 176.600 -0.115 0.000 1.027 385 K CA -0.033 56.225 56.287 -0.047 0.000 0.932 385 K CB 0.798 33.322 32.500 0.040 0.000 1.032 385 K HN 0.408 nan 8.250 nan 0.000 0.466 386 L N 2.606 123.694 121.223 -0.225 0.000 2.279 386 L HA 0.415 4.755 4.340 -0.000 0.000 0.262 386 L C -0.113 176.323 176.870 -0.724 0.000 1.019 386 L CA -0.757 53.826 54.840 -0.430 0.000 0.823 386 L CB 1.393 43.286 42.059 -0.277 0.000 1.358 386 L HN 0.853 nan 8.230 nan 0.000 0.432 387 D N -0.114 119.740 120.400 -0.910 0.000 2.377 387 D HA 0.101 4.741 4.640 -0.000 0.000 0.245 387 D C -2.141 173.847 176.300 -0.520 0.000 1.196 387 D CA -1.333 52.216 54.000 -0.751 0.000 0.962 387 D CB 0.965 41.450 40.800 -0.525 0.000 1.127 387 D HN 0.233 nan 8.370 nan 0.000 0.471 388 P HA -0.069 nan 4.420 nan 0.000 0.225 388 P C 1.111 178.254 177.300 -0.262 0.000 1.148 388 P CA 1.552 64.478 63.100 -0.291 0.000 0.779 388 P CB -0.078 31.559 31.700 -0.105 0.000 0.780 389 T N -6.607 107.833 114.554 -0.190 0.000 3.086 389 T HA 0.037 4.387 4.350 -0.000 0.000 0.250 389 T C 0.303 175.039 174.700 0.059 0.000 1.074 389 T CA -0.455 61.628 62.100 -0.029 0.000 0.988 389 T CB -1.139 67.727 68.868 -0.004 0.000 0.988 389 T HN 0.020 nan 8.240 nan 0.000 0.530 390 Y N 0.977 121.228 120.300 -0.083 0.000 3.305 390 Y HA -0.259 4.291 4.550 -0.000 0.000 0.212 390 Y C 1.614 177.465 175.900 -0.080 0.000 1.248 390 Y CA 0.450 58.495 58.100 -0.091 0.000 1.359 390 Y CB -2.688 35.731 38.460 -0.068 0.000 1.407 390 Y HN 0.331 nan 8.280 nan 0.000 0.572 391 S N -2.064 113.621 115.700 -0.024 0.000 2.502 391 S HA 0.111 4.581 4.470 -0.000 0.000 0.228 391 S C 0.901 175.478 174.600 -0.038 0.000 1.061 391 S CA 0.847 59.038 58.200 -0.014 0.000 0.935 391 S CB 0.895 64.084 63.200 -0.018 0.000 0.809 391 S HN 0.520 nan 8.310 nan 0.000 0.510 392 T N 1.800 116.292 114.554 -0.103 0.000 2.896 392 T HA 0.498 4.848 4.350 -0.000 0.000 0.297 392 T C -0.683 173.907 174.700 -0.183 0.000 1.108 392 T CA -0.581 61.462 62.100 -0.096 0.000 1.004 392 T CB 1.623 70.458 68.868 -0.055 0.000 1.159 392 T HN 0.232 nan 8.240 nan 0.000 0.499 393 T N 1.277 115.773 114.554 -0.098 0.000 2.899 393 T HA 0.606 4.956 4.350 -0.000 0.000 0.284 393 T C -1.082 173.605 174.700 -0.022 0.000 1.004 393 T CA -0.426 61.614 62.100 -0.100 0.000 1.043 393 T CB 0.433 69.284 68.868 -0.028 0.000 1.013 393 T HN 0.441 nan 8.240 nan 0.000 0.518 394 Y N 1.407 121.689 120.300 -0.031 0.000 2.352 394 Y HA 0.405 4.955 4.550 -0.000 0.000 0.339 394 Y C 0.961 176.844 175.900 -0.027 0.000 0.992 394 Y CA -1.109 56.974 58.100 -0.029 0.000 1.100 394 Y CB 0.461 38.899 38.460 -0.037 0.000 1.192 394 Y HN 0.914 nan 8.280 nan 0.000 0.458 395 D N 0.464 120.949 120.400 0.143 0.000 3.301 395 D HA -0.247 4.393 4.640 -0.000 0.000 0.217 395 D C -0.904 175.424 176.300 0.046 0.000 1.548 395 D CA 1.125 55.163 54.000 0.063 0.000 1.118 395 D CB -0.306 40.518 40.800 0.040 0.000 0.684 395 D HN 0.463 nan 8.370 nan 0.000 0.821 396 D N -0.266 120.150 120.400 0.026 0.000 2.506 396 D HA 0.637 5.277 4.640 -0.000 0.000 0.254 396 D C -0.409 175.890 176.300 -0.002 0.000 1.089 396 D CA -0.211 53.798 54.000 0.015 0.000 1.050 396 D CB 0.656 41.468 40.800 0.021 0.000 1.221 396 D HN 0.498 nan 8.370 nan 0.000 0.589 397 A N 0.442 123.247 122.820 -0.024 0.000 2.350 397 A HA 0.437 4.757 4.320 -0.000 0.000 0.293 397 A C -0.231 177.447 177.584 0.157 0.000 1.231 397 A CA -0.460 51.557 52.037 -0.033 0.000 0.883 397 A CB -0.121 18.672 19.000 -0.344 0.000 1.133 397 A HN 0.264 nan 8.150 nan 0.000 0.533 398 V N 6.741 126.741 119.914 0.143 0.000 2.385 398 V HA 0.286 4.406 4.120 -0.000 0.000 0.269 398 V C -1.879 174.278 176.094 0.105 0.000 1.043 398 V CA -1.373 60.984 62.300 0.094 0.000 0.906 398 V CB 1.051 32.853 31.823 -0.036 0.000 0.995 398 V HN 0.827 nan 8.190 nan 0.000 0.467 399 P HA 0.398 nan 4.420 nan 0.000 0.278 399 P C -0.873 176.259 177.300 -0.280 0.000 1.238 399 P CA -0.293 62.661 63.100 -0.243 0.000 0.794 399 P CB 1.205 32.803 31.700 -0.171 0.000 0.955 400 M N 1.236 120.591 119.600 -0.408 0.000 2.575 400 M HA 0.373 4.853 4.480 -0.000 0.000 0.284 400 M C -0.275 175.678 176.300 -0.578 0.000 1.253 400 M CA -0.652 54.257 55.300 -0.651 0.000 0.861 400 M CB 1.777 33.754 32.600 -1.038 0.000 1.733 400 M HN 0.188 nan 8.290 nan 0.000 0.462 401 F N -0.752 119.029 119.950 -0.282 0.000 3.067 401 F HA -0.220 4.306 4.527 -0.000 0.000 0.279 401 F C 0.424 176.216 175.800 -0.013 0.000 0.945 401 F CA 0.138 57.970 58.000 -0.279 0.000 0.948 401 F CB -1.422 37.125 39.000 -0.754 0.000 0.898 401 F HN 0.491 nan 8.300 nan 0.000 0.746 402 K N 2.370 122.837 120.400 0.112 0.000 2.472 402 K HA 0.404 4.723 4.320 -0.000 0.000 0.280 402 K C 0.137 176.836 176.600 0.166 0.000 1.028 402 K CA 0.799 57.171 56.287 0.142 0.000 1.045 402 K CB 0.709 33.267 32.500 0.097 0.000 0.902 402 K HN 0.432 nan 8.250 nan 0.000 0.478 403 S N 2.017 117.796 115.700 0.131 0.000 2.615 403 S HA 0.338 4.808 4.470 -0.000 0.000 0.269 403 S C -0.978 173.596 174.600 -0.043 0.000 1.161 403 S CA -1.194 57.049 58.200 0.071 0.000 0.817 403 S CB 0.632 63.917 63.200 0.142 0.000 1.131 403 S HN 0.632 nan 8.310 nan 0.000 0.467 404 N N 1.048 119.720 118.700 -0.046 0.000 3.245 404 N HA 0.327 5.067 4.740 -0.000 0.000 0.296 404 N C -1.025 174.407 175.510 -0.130 0.000 1.254 404 N CA -0.159 52.842 53.050 -0.082 0.000 1.190 404 N CB -0.188 38.270 38.487 -0.049 0.000 1.460 404 N HN 0.462 nan 8.380 nan 0.000 0.538 405 N N 0.020 118.574 118.700 -0.244 0.000 2.416 405 N HA 0.333 5.073 4.740 -0.000 0.000 0.276 405 N C -1.114 174.139 175.510 -0.428 0.000 1.261 405 N CA -0.783 52.065 53.050 -0.338 0.000 0.790 405 N CB 1.841 40.045 38.487 -0.472 0.000 1.554 405 N HN 0.110 nan 8.380 nan 0.000 0.481 406 R N 1.748 122.073 120.500 -0.291 0.000 2.233 406 R HA 0.256 4.596 4.340 -0.000 0.000 0.334 406 R C -0.983 175.234 176.300 -0.138 0.000 1.037 406 R CA -0.435 55.554 56.100 -0.184 0.000 0.920 406 R CB 0.326 30.585 30.300 -0.067 0.000 1.137 406 R HN 0.505 nan 8.270 nan 0.000 0.492 407 Y N 1.713 122.025 120.300 0.021 0.000 2.465 407 Y HA -0.017 4.533 4.550 -0.000 0.000 0.331 407 Y C 1.618 177.529 175.900 0.020 0.000 1.102 407 Y CA -0.168 57.948 58.100 0.027 0.000 1.358 407 Y CB 0.803 39.277 38.460 0.024 0.000 1.213 407 Y HN 0.444 nan 8.280 nan 0.000 0.525 408 R N 0.961 121.567 120.500 0.177 0.000 2.250 408 R HA 0.170 4.510 4.340 -0.000 0.000 0.194 408 R C -0.963 175.351 176.300 0.022 0.000 0.927 408 R CA 0.677 56.820 56.100 0.071 0.000 1.052 408 R CB 0.573 30.900 30.300 0.045 0.000 1.055 408 R HN 0.715 nan 8.270 nan 0.000 0.537 409 D N -1.527 118.907 120.400 0.055 0.000 2.648 409 D HA 0.340 4.980 4.640 -0.000 0.000 0.244 409 D C -2.003 174.315 176.300 0.030 0.000 1.244 409 D CA -0.314 53.702 54.000 0.026 0.000 0.772 409 D CB 2.100 42.903 40.800 0.005 0.000 1.379 409 D HN -0.146 nan 8.370 nan 0.000 0.428 410 V N 2.348 122.256 119.914 -0.012 0.000 2.969 410 V HA 0.788 4.908 4.120 -0.000 0.000 0.304 410 V C -1.128 174.765 176.094 -0.335 0.000 1.192 410 V CA -0.485 61.762 62.300 -0.088 0.000 0.962 410 V CB 1.657 33.433 31.823 -0.080 0.000 1.045 410 V HN 0.637 nan 8.190 nan 0.000 0.428 411 I N 3.258 123.604 120.570 -0.374 0.000 3.279 411 I HA 1.066 5.235 4.170 -0.000 0.000 0.315 411 I C -0.566 175.370 176.117 -0.301 0.000 1.187 411 I CA -0.946 59.891 61.300 -0.771 0.000 0.953 411 I CB 2.099 39.987 38.000 -0.186 0.000 1.279 411 I HN 0.859 nan 8.210 nan 0.000 0.465 412 A N 1.291 124.046 122.820 -0.107 0.000 2.454 412 A HA 0.787 5.107 4.320 -0.000 0.000 0.302 412 A C -0.302 177.312 177.584 0.050 0.000 1.079 412 A CA -0.350 51.783 52.037 0.159 0.000 0.731 412 A CB 1.484 20.729 19.000 0.409 0.000 1.299 412 A HN 0.987 nan 8.150 nan 0.000 0.413 413 S N 1.242 116.922 115.700 -0.034 0.000 2.593 413 S HA 0.346 4.816 4.470 -0.000 0.000 0.269 413 S C -1.898 172.415 174.600 -0.478 0.000 1.334 413 S CA -0.562 57.373 58.200 -0.441 0.000 1.015 413 S CB 0.350 63.437 63.200 -0.187 0.000 0.912 413 S HN 0.408 nan 8.310 nan 0.000 0.541 414 P HA -0.095 nan 4.420 nan 0.000 0.217 414 P C 0.460 177.618 177.300 -0.236 0.000 1.148 414 P CA 1.265 64.099 63.100 -0.443 0.000 0.828 414 P CB -0.040 31.420 31.700 -0.400 0.000 0.783 415 D N -2.042 118.246 120.400 -0.187 0.000 2.194 415 D HA 0.048 4.687 4.640 -0.000 0.000 0.204 415 D C 1.742 177.998 176.300 -0.073 0.000 0.964 415 D CA 1.640 55.582 54.000 -0.098 0.000 0.846 415 D CB -0.587 40.179 40.800 -0.057 0.000 0.962 415 D HN 0.179 nan 8.370 nan 0.000 0.490 416 G N 0.565 109.330 108.800 -0.058 0.000 2.176 416 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.232 416 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.232 416 G C 0.744 175.726 174.900 0.137 0.000 0.986 416 G CA 0.540 45.669 45.100 0.048 0.000 0.643 416 G HN 0.522 nan 8.290 nan 0.000 0.522 417 N N -0.903 117.817 118.700 0.034 0.000 2.236 417 N HA 0.408 5.148 4.740 -0.000 0.000 0.196 417 N C 0.198 175.721 175.510 0.022 0.000 1.114 417 N CA 0.445 53.492 53.050 -0.005 0.000 0.859 417 N CB 0.924 39.383 38.487 -0.046 0.000 0.982 417 N HN 0.347 nan 8.380 nan 0.000 0.493 418 V N 1.283 121.203 119.914 0.010 0.000 2.656 418 V HA 0.415 4.535 4.120 -0.000 0.000 0.307 418 V C -0.444 175.559 176.094 -0.151 0.000 1.051 418 V CA -0.895 61.359 62.300 -0.078 0.000 0.893 418 V CB 2.063 33.767 31.823 -0.199 0.000 0.999 418 V HN 0.146 nan 8.190 nan 0.000 0.426 419 L N 4.048 125.167 121.223 -0.174 0.000 2.325 419 L HA 0.622 4.962 4.340 -0.000 0.000 0.278 419 L C -1.315 175.325 176.870 -0.384 0.000 1.023 419 L CA -0.660 54.086 54.840 -0.158 0.000 0.811 419 L CB 1.636 43.658 42.059 -0.061 0.000 1.249 419 L HN 0.558 nan 8.230 nan 0.000 0.431 420 Y N 1.310 121.630 120.300 0.033 0.000 2.364 420 Y HA 0.598 5.148 4.550 -0.000 0.000 0.340 420 Y C -0.140 175.760 175.900 -0.000 0.000 0.975 420 Y CA -0.840 57.273 58.100 0.022 0.000 1.089 420 Y CB 2.182 40.688 38.460 0.076 0.000 1.192 420 Y HN 0.139 nan 8.280 nan 0.000 0.454 421 V N 4.510 124.511 119.914 0.144 0.000 2.914 421 V HA 0.485 4.605 4.120 -0.000 0.000 0.314 421 V C -0.454 175.724 176.094 0.141 0.000 1.084 421 V CA -1.111 61.259 62.300 0.117 0.000 0.963 421 V CB 2.336 34.231 31.823 0.121 0.000 1.025 421 V HN 0.604 nan 8.190 nan 0.000 0.432 422 L N 2.795 124.103 121.223 0.140 0.000 2.331 422 L HA 0.761 5.101 4.340 -0.000 0.000 0.275 422 L C 0.270 177.237 176.870 0.161 0.000 1.022 422 L CA -0.289 54.625 54.840 0.124 0.000 0.812 422 L CB 2.235 44.347 42.059 0.089 0.000 1.257 422 L HN 0.886 nan 8.230 nan 0.000 0.435 423 T N -2.878 111.744 114.554 0.113 0.000 2.932 423 T HA 0.444 4.794 4.350 -0.000 0.000 0.289 423 T C -0.580 174.141 174.700 0.036 0.000 1.039 423 T CA -1.056 61.087 62.100 0.072 0.000 1.024 423 T CB 2.002 70.885 68.868 0.026 0.000 1.090 423 T HN 0.249 nan 8.240 nan 0.000 0.496 424 D N 1.008 121.416 120.400 0.012 0.000 2.357 424 D HA 0.296 4.935 4.640 -0.000 0.000 0.242 424 D C 1.257 177.559 176.300 0.005 0.000 1.153 424 D CA -0.289 53.723 54.000 0.019 0.000 0.918 424 D CB 1.061 41.871 40.800 0.016 0.000 1.181 424 D HN 0.634 nan 8.370 nan 0.000 0.435 425 T N -0.185 114.375 114.554 0.010 0.000 2.812 425 T HA 0.213 4.563 4.350 -0.000 0.000 0.264 425 T C 0.591 175.288 174.700 -0.006 0.000 1.042 425 T CA 0.990 63.090 62.100 0.001 0.000 1.140 425 T CB 0.180 69.049 68.868 0.002 0.000 0.870 425 T HN 0.518 nan 8.240 nan 0.000 0.445 426 A N -0.728 122.090 122.820 -0.003 0.000 2.594 426 A HA 0.800 5.120 4.320 -0.000 0.000 0.291 426 A C -0.128 177.456 177.584 -0.000 0.000 1.105 426 A CA -0.124 51.909 52.037 -0.006 0.000 0.694 426 A CB 1.298 20.295 19.000 -0.004 0.000 1.291 426 A HN 0.737 nan 8.150 nan 0.000 0.410 427 G N -0.260 108.539 108.800 -0.001 0.000 2.351 427 G HA2 0.271 4.230 3.960 -0.000 0.000 0.353 427 G HA3 0.271 4.230 3.960 -0.000 0.000 0.353 427 G C -1.314 173.588 174.900 0.003 0.000 1.358 427 G CA -0.645 44.463 45.100 0.013 0.000 0.995 427 G HN 0.974 nan 8.290 nan 0.000 0.611 428 N N -1.329 117.385 118.700 0.024 0.000 2.518 428 N HA 0.590 5.330 4.740 -0.000 0.000 0.283 428 N C -0.629 174.851 175.510 -0.051 0.000 1.119 428 N CA -0.443 52.596 53.050 -0.019 0.000 0.983 428 N CB 2.612 41.084 38.487 -0.025 0.000 1.139 428 N HN 0.589 nan 8.380 nan 0.000 0.465 429 V N 1.301 121.162 119.914 -0.088 0.000 2.971 429 V HA 0.219 4.338 4.120 -0.000 0.000 0.309 429 V C -1.130 174.890 176.094 -0.123 0.000 1.130 429 V CA -0.703 61.533 62.300 -0.107 0.000 0.964 429 V CB 2.092 33.848 31.823 -0.111 0.000 1.029 429 V HN 0.678 nan 8.190 nan 0.000 0.427 430 Q N 4.728 124.443 119.800 -0.142 0.000 2.293 430 Q HA 0.332 4.672 4.340 -0.000 0.000 0.263 430 Q C -0.125 175.816 176.000 -0.098 0.000 1.002 430 Q CA -0.123 55.600 55.803 -0.135 0.000 0.910 430 Q CB 0.756 29.393 28.738 -0.168 0.000 1.185 430 Q HN 0.662 nan 8.270 nan 0.000 0.401 431 K N 2.813 123.172 120.400 -0.067 0.000 2.118 431 K HA 0.023 4.343 4.320 -0.000 0.000 0.240 431 K C 0.344 176.937 176.600 -0.011 0.000 1.035 431 K CA -0.690 55.574 56.287 -0.037 0.000 0.899 431 K CB 0.421 32.904 32.500 -0.029 0.000 1.085 431 K HN 0.627 nan 8.250 nan 0.000 0.498 432 D N 1.453 121.859 120.400 0.010 0.000 2.228 432 D HA -0.150 4.489 4.640 -0.000 0.000 0.203 432 D C 0.710 177.035 176.300 0.042 0.000 0.988 432 D CA 1.423 55.445 54.000 0.036 0.000 0.864 432 D CB -0.027 40.795 40.800 0.036 0.000 0.928 432 D HN 0.535 nan 8.370 nan 0.000 0.469 433 D N -1.990 118.425 120.400 0.024 0.000 2.559 433 D HA 0.220 4.860 4.640 -0.000 0.000 0.234 433 D C 1.362 177.674 176.300 0.020 0.000 1.226 433 D CA 0.369 54.384 54.000 0.026 0.000 0.830 433 D CB 0.432 41.242 40.800 0.016 0.000 1.028 433 D HN 0.205 nan 8.370 nan 0.000 0.492 434 G N 1.351 110.162 108.800 0.018 0.000 2.336 434 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.233 434 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.233 434 G C 0.593 175.476 174.900 -0.027 0.000 1.053 434 G CA 0.315 45.419 45.100 0.007 0.000 0.625 434 G HN 0.730 nan 8.290 nan 0.000 0.511 435 S N 0.066 115.748 115.700 -0.029 0.000 2.576 435 S HA 0.530 5.000 4.470 -0.000 0.000 0.272 435 S C 0.468 175.024 174.600 -0.073 0.000 1.352 435 S CA 0.143 58.314 58.200 -0.048 0.000 1.021 435 S CB 2.203 65.382 63.200 -0.035 0.000 0.887 435 S HN 1.713 nan 8.310 nan 0.000 0.542 436 V N 1.276 121.133 119.914 -0.096 0.000 2.539 436 V HA 0.698 4.818 4.120 -0.000 0.000 0.292 436 V C 0.060 176.101 176.094 -0.087 0.000 1.045 436 V CA 0.003 62.231 62.300 -0.121 0.000 0.945 436 V CB 1.592 33.303 31.823 -0.187 0.000 0.993 436 V HN 1.156 nan 8.190 nan 0.000 0.464 437 T N 3.802 118.307 114.554 -0.081 0.000 2.900 437 T HA 0.450 4.799 4.350 -0.000 0.000 0.295 437 T C 0.195 174.861 174.700 -0.056 0.000 1.044 437 T CA -0.261 61.804 62.100 -0.059 0.000 0.995 437 T CB 1.208 70.048 68.868 -0.047 0.000 1.072 437 T HN 0.951 nan 8.240 nan 0.000 0.473 438 N N 1.112 119.788 118.700 -0.041 0.000 2.203 438 N HA 0.143 4.883 4.740 -0.000 0.000 0.207 438 N C -0.152 175.340 175.510 -0.029 0.000 1.130 438 N CA -0.343 52.688 53.050 -0.031 0.000 0.861 438 N CB 0.328 38.803 38.487 -0.020 0.000 1.005 438 N HN 0.378 nan 8.380 nan 0.000 0.507 439 T N 2.162 116.697 114.554 -0.031 0.000 2.875 439 T HA 0.311 4.661 4.350 -0.000 0.000 0.307 439 T C 0.078 174.758 174.700 -0.034 0.000 1.013 439 T CA -0.483 61.600 62.100 -0.027 0.000 0.970 439 T CB 0.077 68.931 68.868 -0.023 0.000 0.986 439 T HN 0.145 nan 8.240 nan 0.000 0.536 440 L N 2.732 123.934 121.223 -0.036 0.000 2.326 440 L HA 0.339 4.679 4.340 -0.000 0.000 0.278 440 L C 1.906 178.755 176.870 -0.036 0.000 1.092 440 L CA -0.525 54.287 54.840 -0.047 0.000 0.810 440 L CB 0.907 42.935 42.059 -0.053 0.000 1.153 440 L HN 0.599 nan 8.230 nan 0.000 0.439 441 E N 2.678 122.856 120.200 -0.037 0.000 2.106 441 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 441 E C -0.086 176.506 176.600 -0.013 0.000 0.984 441 E CA 1.191 57.580 56.400 -0.018 0.000 0.806 441 E CB 0.285 29.982 29.700 -0.004 0.000 0.750 441 E HN 0.734 nan 8.360 nan 0.000 0.458 442 N N 1.554 120.241 118.700 -0.021 0.000 2.752 442 N HA 0.223 4.963 4.740 -0.000 0.000 0.260 442 N C -2.745 172.755 175.510 -0.017 0.000 1.562 442 N CA -1.204 51.839 53.050 -0.012 0.000 0.788 442 N CB 1.721 40.208 38.487 0.000 0.000 1.192 442 N HN 0.066 nan 8.380 nan 0.000 0.503 443 P HA 0.057 nan 4.420 nan 0.000 0.265 443 P C 0.776 178.072 177.300 -0.006 0.000 1.193 443 P CA 0.519 63.609 63.100 -0.016 0.000 0.765 443 P CB 0.557 32.248 31.700 -0.015 0.000 0.823 444 G N 2.511 111.311 108.800 0.000 0.000 2.332 444 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.277 444 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.277 444 G C -0.036 174.870 174.900 0.010 0.000 0.884 444 G CA 0.130 45.236 45.100 0.009 0.000 1.251 444 G HN 0.576 nan 8.290 nan 0.000 0.462 445 S N -0.801 114.909 115.700 0.017 0.000 2.677 445 S HA 0.731 5.200 4.470 -0.000 0.000 0.304 445 S C -0.390 174.229 174.600 0.031 0.000 1.108 445 S CA -0.818 57.390 58.200 0.014 0.000 0.944 445 S CB 2.048 65.251 63.200 0.004 0.000 1.127 445 S HN 0.915 nan 8.310 nan 0.000 0.511 446 L N 2.342 123.578 121.223 0.021 0.000 2.301 446 L HA 0.611 4.950 4.340 -0.000 0.000 0.278 446 L C -1.424 175.456 176.870 0.016 0.000 1.022 446 L CA -0.113 54.751 54.840 0.040 0.000 0.854 446 L CB -0.244 41.835 42.059 0.034 0.000 1.226 446 L HN 0.565 nan 8.230 nan 0.000 0.429 447 I N 4.660 125.222 120.570 -0.013 0.000 2.460 447 I HA 0.467 4.637 4.170 -0.000 0.000 0.298 447 I C -0.310 175.639 176.117 -0.279 0.000 0.989 447 I CA -0.750 60.438 61.300 -0.187 0.000 1.173 447 I CB 1.707 39.539 38.000 -0.280 0.000 1.338 447 I HN 0.594 nan 8.210 nan 0.000 0.456 448 K N 4.839 124.993 120.400 -0.410 0.000 2.345 448 K HA 0.606 4.926 4.320 -0.000 0.000 0.255 448 K C -1.690 174.535 176.600 -0.625 0.000 0.934 448 K CA -0.477 55.553 56.287 -0.429 0.000 0.801 448 K CB 1.502 33.876 32.500 -0.210 0.000 1.137 448 K HN 0.318 nan 8.250 nan 0.000 0.424 449 F N 1.970 121.739 119.950 -0.302 0.000 2.403 449 F HA 0.303 4.830 4.527 -0.000 0.000 0.355 449 F C 0.110 175.947 175.800 0.061 0.000 1.119 449 F CA -0.520 57.361 58.000 -0.199 0.000 1.007 449 F CB 2.237 40.833 39.000 -0.673 0.000 1.194 449 F HN 0.546 nan 8.300 nan 0.000 0.443 450 T N 0.000 114.735 114.554 0.301 0.000 3.816 450 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 450 T CA 0.000 62.203 62.100 0.171 0.000 1.349 450 T CB 0.000 68.893 68.868 0.042 0.000 0.612 450 T HN 0.000 nan 8.240 nan 0.000 0.658