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 1ll7_1_B DATA FIRST_RESID 36 DATA SEQUENCE GGFRSVVYFV NWAIYGRGHN PQDLKADQFT HILYAFANIR PSGEVYLSDT DATA SEQUENCE WADTDKHYPG DKWDEPGNNV YGCIKQMYLL KKNNRNLKTL LSIGGWTYSP DATA SEQUENCE NFKTPASTEE GRKKFADTSL KLMKDLGFDG IDIDWQYPED EKQANDFVLL DATA SEQUENCE LKACREALDA YSAKHPNGKK FLLTIASPAG PQNYNKLKLA EMDKYLDFWN DATA SEQUENCE LMAYDFSGSW DKVSGHMSNV FPSTTKPEST PFSSDKAVKD YIKAGVPANK DATA SEQUENCE IVLGMPLYGR AFASTDGIGT SFNGVGGGSW ENGVWDYKDM PQQGAQVTEL DATA SEQUENCE EDIAASYSYD KNKRYLISYD TVKIAGKKAE YITKNGMGGG MWWESSSDKT DATA SEQUENCE GNESLVGTVV NGLGGTGKLE QRENELSYPE SVYDNLKNGM PS 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 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 36 G C 0.000 174.788 174.900 -0.186 0.000 0.946 36 G CA 0.000 45.037 45.100 -0.105 0.000 0.502 37 G N -1.286 107.432 108.800 -0.136 0.000 2.653 37 G HA2 0.507 4.468 3.960 0.001 0.000 0.265 37 G HA3 0.507 4.468 3.960 0.001 0.000 0.265 37 G C -0.529 174.267 174.900 -0.174 0.000 1.237 37 G CA -0.567 44.427 45.100 -0.177 0.000 0.946 37 G HN 0.435 nan 8.290 nan 0.000 0.522 38 F N -0.449 119.506 119.950 0.009 0.000 2.389 38 F HA 0.400 4.927 4.527 0.001 0.000 0.337 38 F C 1.342 177.149 175.800 0.012 0.000 1.112 38 F CA -0.346 57.656 58.000 0.003 0.000 1.192 38 F CB 1.198 40.209 39.000 0.018 0.000 1.185 38 F HN 0.089 nan 8.300 nan 0.000 0.552 39 R N 0.949 121.567 120.500 0.197 0.000 2.428 39 R HA 0.420 4.760 4.340 0.001 0.000 0.294 39 R C -0.744 175.656 176.300 0.166 0.000 1.000 39 R CA -0.636 55.529 56.100 0.109 0.000 0.960 39 R CB 1.739 31.948 30.300 -0.153 0.000 1.076 39 R HN 0.521 nan 8.270 nan 0.000 0.475 40 S N 2.117 117.986 115.700 0.281 0.000 2.669 40 S HA 0.379 4.850 4.470 0.001 0.000 0.315 40 S C -0.964 173.974 174.600 0.562 0.000 1.106 40 S CA -0.645 57.844 58.200 0.481 0.000 1.107 40 S CB 0.826 64.314 63.200 0.480 0.000 0.990 40 S HN 0.282 nan 8.310 nan 0.000 0.471 41 V N 5.436 125.648 119.914 0.497 0.000 2.448 41 V HA 0.711 4.832 4.120 0.001 0.000 0.295 41 V C -0.220 176.084 176.094 0.349 0.000 1.025 41 V CA -0.673 61.835 62.300 0.348 0.000 0.859 41 V CB 1.554 33.500 31.823 0.204 0.000 0.988 41 V HN 0.626 nan 8.190 nan 0.000 0.431 42 V N 5.166 125.105 119.914 0.042 0.000 2.876 42 V HA 0.582 4.702 4.120 0.001 0.000 0.312 42 V C -1.533 174.509 176.094 -0.086 0.000 1.085 42 V CA -0.621 61.655 62.300 -0.040 0.000 0.945 42 V CB 2.450 33.881 31.823 -0.652 0.000 1.017 42 V HN 0.764 nan 8.190 nan 0.000 0.428 43 Y N 4.987 125.283 120.300 -0.006 0.000 2.327 43 Y HA 0.441 4.992 4.550 0.001 0.000 0.336 43 Y C -0.263 175.468 175.900 -0.281 0.000 1.035 43 Y CA 0.121 58.151 58.100 -0.117 0.000 1.165 43 Y CB 1.386 39.760 38.460 -0.144 0.000 1.181 43 Y HN 0.626 nan 8.280 nan 0.000 0.494 44 F N 4.421 124.259 119.950 -0.187 0.000 2.411 44 F HA 0.585 5.112 4.527 0.001 0.000 0.352 44 F C -1.056 174.439 175.800 -0.509 0.000 1.123 44 F CA -0.928 56.905 58.000 -0.278 0.000 1.044 44 F CB 0.644 39.568 39.000 -0.127 0.000 1.135 44 F HN 0.160 nan 8.300 nan 0.000 0.461 45 V N 7.756 126.826 119.914 -1.406 0.000 2.407 45 V HA 0.098 4.218 4.120 0.001 0.000 0.278 45 V C 0.779 176.004 176.094 -1.448 0.000 1.037 45 V CA -0.279 61.084 62.300 -1.562 0.000 0.900 45 V CB 1.261 31.957 31.823 -1.877 0.000 0.983 45 V HN 0.923 nan 8.190 nan 0.000 0.459 46 N N 3.617 121.776 118.700 -0.900 0.000 2.512 46 N HA -0.142 4.599 4.740 0.001 0.000 0.183 46 N C 1.278 176.714 175.510 -0.123 0.000 1.073 46 N CA 1.092 53.921 53.050 -0.367 0.000 0.911 46 N CB -0.040 38.355 38.487 -0.152 0.000 0.964 46 N HN 0.851 nan 8.380 nan 0.000 0.447 47 W N -0.324 120.917 121.300 -0.098 0.000 3.180 47 W HA 0.530 5.190 4.660 0.001 0.000 0.254 47 W C 1.779 178.256 176.519 -0.069 0.000 1.318 47 W CA -0.223 57.172 57.345 0.082 0.000 1.608 47 W CB -0.037 29.476 29.460 0.088 0.000 1.124 47 W HN 0.007 nan 8.180 nan 0.000 0.694 48 A N 2.309 124.807 122.820 -0.537 0.000 2.070 48 A HA -0.129 4.191 4.320 0.001 0.000 0.220 48 A C 1.930 179.392 177.584 -0.203 0.000 1.159 48 A CA 1.598 53.364 52.037 -0.451 0.000 0.656 48 A CB -1.058 17.529 19.000 -0.687 0.000 0.800 48 A HN 0.706 nan 8.150 nan 0.000 0.453 49 I N -4.593 115.852 120.570 -0.208 0.000 3.176 49 I HA -0.011 4.160 4.170 0.001 0.000 0.275 49 I C 1.545 177.510 176.117 -0.252 0.000 1.298 49 I CA 0.595 61.783 61.300 -0.186 0.000 1.445 49 I CB -0.284 37.595 38.000 -0.203 0.000 1.075 49 I HN 0.230 nan 8.210 nan 0.000 0.482 50 Y N 1.791 122.136 120.300 0.074 0.000 3.098 50 Y HA 0.440 4.990 4.550 0.001 0.000 0.204 50 Y C 2.605 178.514 175.900 0.015 0.000 0.896 50 Y CA 0.860 59.005 58.100 0.074 0.000 1.051 50 Y CB -1.292 37.224 38.460 0.092 0.000 1.077 50 Y HN -0.113 nan 8.280 nan 0.000 0.463 51 G N 0.028 108.932 108.800 0.173 0.000 2.469 51 G HA2 -0.240 3.720 3.960 0.001 0.000 0.220 51 G HA3 -0.240 3.720 3.960 0.001 0.000 0.220 51 G C 1.540 176.336 174.900 -0.172 0.000 1.136 51 G CA 0.985 46.122 45.100 0.062 0.000 0.759 51 G HN 0.316 nan 8.290 nan 0.000 0.562 52 R N -0.180 120.052 120.500 -0.446 0.000 2.236 52 R HA 0.162 4.502 4.340 0.001 0.000 0.208 52 R C 1.883 178.138 176.300 -0.075 0.000 1.036 52 R CA 0.457 56.255 56.100 -0.503 0.000 1.001 52 R CB -0.100 29.829 30.300 -0.617 0.000 0.896 52 R HN 0.379 nan 8.270 nan 0.000 0.464 53 G N 1.468 110.269 108.800 0.002 0.000 2.249 53 G HA2 -0.317 3.643 3.960 0.001 0.000 0.273 53 G HA3 -0.317 3.643 3.960 0.001 0.000 0.273 53 G C -0.495 174.478 174.900 0.123 0.000 1.036 53 G CA 0.699 45.848 45.100 0.081 0.000 0.824 53 G HN 0.547 nan 8.290 nan 0.000 0.504 54 H N 0.186 119.241 119.070 -0.026 0.000 2.551 54 H HA 0.632 5.189 4.556 0.001 0.000 0.321 54 H C 0.335 175.732 175.328 0.115 0.000 1.028 54 H CA -0.649 55.408 56.048 0.015 0.000 1.215 54 H CB 0.472 30.197 29.762 -0.062 0.000 1.414 54 H HN 0.341 nan 8.280 nan 0.000 0.480 55 N N 4.935 123.560 118.700 -0.126 0.000 2.459 55 N HA 0.234 4.975 4.740 0.001 0.000 0.288 55 N C -1.989 173.258 175.510 -0.438 0.000 1.186 55 N CA -1.746 51.207 53.050 -0.162 0.000 0.917 55 N CB 1.493 39.897 38.487 -0.138 0.000 1.219 55 N HN 0.392 nan 8.380 nan 0.000 0.525 56 P HA -0.104 nan 4.420 nan 0.000 0.220 56 P C 0.554 177.583 177.300 -0.452 0.000 1.148 56 P CA 1.177 63.820 63.100 -0.761 0.000 0.803 56 P CB 0.271 31.460 31.700 -0.851 0.000 0.782 57 Q N -0.456 119.103 119.800 -0.402 0.000 2.297 57 Q HA -0.143 4.198 4.340 0.001 0.000 0.208 57 Q C 1.194 177.095 176.000 -0.165 0.000 0.981 57 Q CA 1.233 56.874 55.803 -0.270 0.000 0.876 57 Q CB -0.899 27.687 28.738 -0.253 0.000 0.921 57 Q HN 0.347 nan 8.270 nan 0.000 0.446 58 D N -0.808 119.496 120.400 -0.159 0.000 2.340 58 D HA -0.002 4.639 4.640 0.001 0.000 0.220 58 D C -0.349 175.985 176.300 0.056 0.000 1.039 58 D CA 0.088 54.073 54.000 -0.026 0.000 0.866 58 D CB 0.198 41.032 40.800 0.056 0.000 0.913 58 D HN 0.130 nan 8.370 nan 0.000 0.523 59 L N 1.073 122.304 121.223 0.014 0.000 2.367 59 L HA 0.111 4.452 4.340 0.001 0.000 0.275 59 L C 0.599 177.532 176.870 0.105 0.000 1.129 59 L CA -0.287 54.635 54.840 0.136 0.000 0.839 59 L CB 0.573 42.693 42.059 0.101 0.000 1.133 59 L HN -0.326 nan 8.230 nan 0.000 0.453 60 K N 3.254 123.725 120.400 0.119 0.000 2.083 60 K HA 0.216 4.536 4.320 0.001 0.000 0.246 60 K C 1.241 177.840 176.600 -0.001 0.000 1.160 60 K CA 0.231 56.519 56.287 0.001 0.000 1.060 60 K CB 0.217 32.667 32.500 -0.084 0.000 1.417 60 K HN 0.693 nan 8.250 nan 0.000 0.329 61 A N 2.780 125.625 122.820 0.041 0.000 1.948 61 A HA -0.240 4.080 4.320 0.001 0.000 0.220 61 A C 1.583 179.175 177.584 0.013 0.000 1.177 61 A CA 2.036 54.120 52.037 0.078 0.000 0.636 61 A CB -0.341 18.664 19.000 0.008 0.000 0.815 61 A HN 0.832 nan 8.150 nan 0.000 0.449 62 D N -0.014 120.351 120.400 -0.059 0.000 2.392 62 D HA -0.201 4.439 4.640 0.001 0.000 0.228 62 D C 1.440 177.652 176.300 -0.146 0.000 1.003 62 D CA 1.157 55.110 54.000 -0.078 0.000 0.917 62 D CB -0.440 40.316 40.800 -0.073 0.000 0.890 62 D HN 0.849 nan 8.370 nan 0.000 0.532 63 Q N -0.528 119.078 119.800 -0.322 0.000 2.247 63 Q HA 0.207 4.548 4.340 0.001 0.000 0.204 63 Q C -0.400 175.292 176.000 -0.513 0.000 0.872 63 Q CA -0.266 55.257 55.803 -0.467 0.000 0.951 63 Q CB 0.021 28.358 28.738 -0.669 0.000 1.099 63 Q HN 0.149 nan 8.270 nan 0.000 0.501 64 F N 0.058 120.026 119.950 0.030 0.000 2.577 64 F HA 0.353 4.880 4.527 0.001 0.000 0.318 64 F C 1.071 176.902 175.800 0.052 0.000 1.065 64 F CA -0.883 57.166 58.000 0.082 0.000 0.929 64 F CB 2.121 41.175 39.000 0.089 0.000 1.237 64 F HN -0.035 nan 8.300 nan 0.000 0.468 65 T N -3.689 111.043 114.554 0.296 0.000 2.990 65 T HA 0.234 4.584 4.350 0.001 0.000 0.249 65 T C 0.059 174.682 174.700 -0.128 0.000 1.039 65 T CA 0.343 62.484 62.100 0.068 0.000 1.036 65 T CB -0.070 68.863 68.868 0.108 0.000 0.994 65 T HN 0.510 nan 8.240 nan 0.000 0.489 66 H N -0.089 119.107 119.070 0.210 0.000 2.947 66 H HA 0.499 5.056 4.556 0.001 0.000 0.354 66 H C -1.374 174.014 175.328 0.100 0.000 1.085 66 H CA -0.781 55.377 56.048 0.183 0.000 1.253 66 H CB 1.929 31.848 29.762 0.261 0.000 1.757 66 H HN 0.178 nan 8.280 nan 0.000 0.523 67 I N 4.240 124.914 120.570 0.173 0.000 2.406 67 I HA 0.235 4.405 4.170 0.001 0.000 0.290 67 I C -0.267 175.927 176.117 0.128 0.000 0.999 67 I CA -0.567 60.771 61.300 0.063 0.000 1.124 67 I CB 1.930 39.949 38.000 0.032 0.000 1.289 67 I HN 0.200 nan 8.210 nan 0.000 0.441 68 L N 6.384 127.618 121.223 0.018 0.000 2.272 68 L HA 0.370 4.711 4.340 0.001 0.000 0.289 68 L C -0.977 175.967 176.870 0.124 0.000 1.032 68 L CA -0.768 54.069 54.840 -0.006 0.000 0.810 68 L CB 1.040 42.867 42.059 -0.388 0.000 1.205 68 L HN 0.494 nan 8.230 nan 0.000 0.422 69 Y N 3.355 123.695 120.300 0.066 0.000 2.404 69 Y HA 0.591 5.142 4.550 0.001 0.000 0.344 69 Y C -0.001 175.906 175.900 0.013 0.000 0.970 69 Y CA -0.645 57.522 58.100 0.112 0.000 1.180 69 Y CB 1.132 39.744 38.460 0.253 0.000 1.138 69 Y HN 0.617 nan 8.280 nan 0.000 0.510 70 A N 6.124 128.668 122.820 -0.461 0.000 2.330 70 A HA 0.794 5.115 4.320 0.001 0.000 0.327 70 A C -1.879 175.457 177.584 -0.413 0.000 1.155 70 A CA -0.431 51.239 52.037 -0.612 0.000 0.803 70 A CB 0.542 18.762 19.000 -1.299 0.000 1.208 70 A HN 0.622 nan 8.150 nan 0.000 0.477 71 F N 0.626 120.647 119.950 0.119 0.000 2.569 71 F HA 0.633 5.160 4.527 0.001 0.000 0.312 71 F C 0.596 176.531 175.800 0.225 0.000 1.109 71 F CA -0.383 57.754 58.000 0.228 0.000 0.919 71 F CB 2.192 41.385 39.000 0.321 0.000 1.211 71 F HN 0.791 nan 8.300 nan 0.000 0.446 72 A N 2.346 125.365 122.820 0.332 0.000 2.304 72 A HA 0.563 4.883 4.320 0.001 0.000 0.271 72 A C -0.339 177.179 177.584 -0.111 0.000 1.091 72 A CA -0.252 51.819 52.037 0.055 0.000 0.812 72 A CB 0.479 19.465 19.000 -0.025 0.000 1.056 72 A HN 0.721 nan 8.150 nan 0.000 0.489 73 N N -1.013 117.317 118.700 -0.617 0.000 2.525 73 N HA 0.712 5.452 4.740 0.001 0.000 0.288 73 N C -1.313 173.789 175.510 -0.679 0.000 1.242 73 N CA -0.558 51.910 53.050 -0.970 0.000 0.905 73 N CB 0.963 38.489 38.487 -1.602 0.000 1.258 73 N HN 0.442 nan 8.380 nan 0.000 0.551 74 I N 0.470 120.777 120.570 -0.439 0.000 2.498 74 I HA 0.443 4.613 4.170 0.001 0.000 0.290 74 I C 0.294 176.415 176.117 0.008 0.000 1.032 74 I CA -0.702 60.495 61.300 -0.172 0.000 1.073 74 I CB 1.995 39.813 38.000 -0.305 0.000 1.251 74 I HN 0.362 nan 8.210 nan 0.000 0.426 75 R N 5.624 126.181 120.500 0.096 0.000 2.560 75 R HA 0.381 4.721 4.340 0.001 0.000 0.270 75 R C -1.701 174.572 176.300 -0.045 0.000 1.074 75 R CA -1.241 54.855 56.100 -0.007 0.000 1.140 75 R CB 0.643 30.887 30.300 -0.092 0.000 1.073 75 R HN 0.278 nan 8.270 nan 0.000 0.527 76 P HA -0.161 nan 4.420 nan 0.000 0.219 76 P C 0.546 177.826 177.300 -0.034 0.000 1.146 76 P CA 1.407 64.474 63.100 -0.055 0.000 0.808 76 P CB 0.213 31.880 31.700 -0.056 0.000 0.779 77 S N -2.056 113.625 115.700 -0.032 0.000 2.474 77 S HA 0.039 4.509 4.470 0.001 0.000 0.235 77 S C 1.827 176.438 174.600 0.018 0.000 0.997 77 S CA 1.082 59.273 58.200 -0.014 0.000 0.949 77 S CB -1.253 61.931 63.200 -0.027 0.000 0.766 77 S HN 0.298 nan 8.310 nan 0.000 0.517 78 G N 0.853 109.674 108.800 0.036 0.000 2.213 78 G HA2 -0.275 3.685 3.960 0.001 0.000 0.226 78 G HA3 -0.275 3.685 3.960 0.001 0.000 0.226 78 G C -0.141 174.810 174.900 0.086 0.000 0.992 78 G CA 0.086 45.256 45.100 0.117 0.000 0.632 78 G HN 0.716 nan 8.290 nan 0.000 0.511 79 E N 1.055 121.266 120.200 0.018 0.000 2.417 79 E HA 0.367 4.718 4.350 0.001 0.000 0.261 79 E C 0.273 176.877 176.600 0.007 0.000 1.000 79 E CA -0.213 56.180 56.400 -0.012 0.000 0.919 79 E CB 0.571 30.250 29.700 -0.035 0.000 0.955 79 E HN 0.168 nan 8.360 nan 0.000 0.455 80 V N 6.327 126.188 119.914 -0.088 0.000 2.567 80 V HA 0.312 4.432 4.120 0.001 0.000 0.289 80 V C -0.424 175.710 176.094 0.066 0.000 1.049 80 V CA -0.193 62.035 62.300 -0.118 0.000 0.969 80 V CB 0.415 32.001 31.823 -0.395 0.000 0.995 80 V HN 0.634 nan 8.190 nan 0.000 0.471 81 Y N 2.080 122.296 120.300 -0.141 0.000 2.615 81 Y HA 0.770 5.321 4.550 0.001 0.000 0.341 81 Y C -0.965 174.918 175.900 -0.030 0.000 1.089 81 Y CA -1.665 56.389 58.100 -0.075 0.000 1.049 81 Y CB 1.263 39.680 38.460 -0.072 0.000 1.296 81 Y HN 0.372 nan 8.280 nan 0.000 0.470 82 L N 2.545 123.811 121.223 0.072 0.000 2.380 82 L HA 0.207 4.548 4.340 0.001 0.000 0.273 82 L C 1.173 178.052 176.870 0.016 0.000 1.138 82 L CA 0.043 54.917 54.840 0.057 0.000 0.832 82 L CB 1.441 43.594 42.059 0.156 0.000 1.124 82 L HN 1.005 nan 8.230 nan 0.000 0.454 83 S N -0.223 115.489 115.700 0.021 0.000 2.461 83 S HA -0.040 4.430 4.470 0.001 0.000 0.228 83 S C 0.400 175.120 174.600 0.201 0.000 1.005 83 S CA 0.239 58.472 58.200 0.054 0.000 0.942 83 S CB 0.027 63.362 63.200 0.225 0.000 0.776 83 S HN 0.738 nan 8.310 nan 0.000 0.514 84 D N 1.235 121.782 120.400 0.246 0.000 2.337 84 D HA 0.196 4.837 4.640 0.001 0.000 0.238 84 D C 0.857 177.332 176.300 0.292 0.000 1.331 84 D CA 0.055 54.233 54.000 0.295 0.000 0.967 84 D CB 1.268 42.287 40.800 0.365 0.000 1.382 84 D HN 0.125 nan 8.370 nan 0.000 0.549 85 T N 0.191 114.906 114.554 0.268 0.000 2.962 85 T HA -0.124 4.226 4.350 0.001 0.000 0.270 85 T C 1.761 176.599 174.700 0.230 0.000 1.088 85 T CA 0.364 62.601 62.100 0.229 0.000 1.127 85 T CB -0.283 68.712 68.868 0.212 0.000 0.883 85 T HN 0.577 nan 8.240 nan 0.000 0.493 86 W N 2.200 123.609 121.300 0.181 0.000 2.352 86 W HA -0.071 4.590 4.660 0.001 0.000 0.322 86 W C 2.573 179.198 176.519 0.176 0.000 1.208 86 W CA 1.400 58.853 57.345 0.180 0.000 1.286 86 W CB -0.663 28.924 29.460 0.212 0.000 1.167 86 W HN 0.387 nan 8.180 nan 0.000 0.469 87 A N 0.838 123.766 122.820 0.181 0.000 1.908 87 A HA -0.251 4.069 4.320 0.001 0.000 0.218 87 A C 1.654 179.291 177.584 0.088 0.000 1.181 87 A CA 2.252 54.337 52.037 0.079 0.000 0.627 87 A CB -1.090 18.052 19.000 0.237 0.000 0.818 87 A HN 0.342 nan 8.150 nan 0.000 0.445 88 D N -0.973 119.530 120.400 0.171 0.000 2.091 88 D HA -0.077 4.563 4.640 0.001 0.000 0.199 88 D C 2.054 178.353 176.300 -0.002 0.000 0.980 88 D CA 2.384 56.496 54.000 0.186 0.000 0.831 88 D CB -0.345 40.605 40.800 0.251 0.000 0.987 88 D HN 0.629 nan 8.370 nan 0.000 0.460 89 T N -3.499 111.028 114.554 -0.044 0.000 2.966 89 T HA 0.105 4.455 4.350 0.001 0.000 0.254 89 T C 1.006 175.629 174.700 -0.128 0.000 0.961 89 T CA -0.230 61.791 62.100 -0.131 0.000 0.915 89 T CB 0.447 69.251 68.868 -0.107 0.000 1.186 89 T HN -0.223 nan 8.240 nan 0.000 0.505 90 D N 1.310 121.606 120.400 -0.173 0.000 2.323 90 D HA 0.152 4.792 4.640 0.001 0.000 0.218 90 D C 0.813 176.845 176.300 -0.447 0.000 0.973 90 D CA 0.425 54.316 54.000 -0.181 0.000 0.890 90 D CB 0.005 40.795 40.800 -0.017 0.000 1.011 90 D HN 0.404 nan 8.370 nan 0.000 0.499 91 K N 1.325 121.082 120.400 -1.071 0.000 2.472 91 K HA -0.045 4.275 4.320 0.001 0.000 0.280 91 K C -0.658 175.641 176.600 -0.502 0.000 1.028 91 K CA 0.072 55.695 56.287 -1.107 0.000 1.045 91 K CB 0.212 31.994 32.500 -1.197 0.000 0.902 91 K HN -0.019 nan 8.250 nan 0.000 0.478 92 H N 2.442 121.197 119.070 -0.525 0.000 2.525 92 H HA 0.213 4.769 4.556 0.001 0.000 0.339 92 H C -0.930 174.116 175.328 -0.469 0.000 1.109 92 H CA 0.082 55.804 56.048 -0.543 0.000 1.352 92 H CB 0.511 29.745 29.762 -0.881 0.000 1.461 92 H HN 0.429 nan 8.280 nan 0.000 0.533 93 Y N 1.664 121.869 120.300 -0.158 0.000 2.567 93 Y HA 0.303 4.853 4.550 0.001 0.000 0.333 93 Y C -1.886 173.956 175.900 -0.097 0.000 1.106 93 Y CA -2.656 55.386 58.100 -0.097 0.000 1.157 93 Y CB 1.116 39.505 38.460 -0.118 0.000 1.277 93 Y HN 0.583 nan 8.280 nan 0.000 0.490 94 P HA 0.048 nan 4.420 nan 0.000 0.260 94 P C 0.475 177.786 177.300 0.017 0.000 1.172 94 P CA 1.920 65.055 63.100 0.058 0.000 0.760 94 P CB 0.220 31.962 31.700 0.070 0.000 0.773 95 G N 2.518 111.305 108.800 -0.021 0.000 2.259 95 G HA2 -0.166 3.794 3.960 0.001 0.000 0.217 95 G HA3 -0.166 3.794 3.960 0.001 0.000 0.217 95 G C -0.326 174.524 174.900 -0.084 0.000 1.001 95 G CA -0.459 44.617 45.100 -0.039 0.000 0.627 95 G HN 0.512 nan 8.290 nan 0.000 0.501 96 D N 2.289 122.595 120.400 -0.157 0.000 2.336 96 D HA 0.472 5.112 4.640 0.001 0.000 0.249 96 D C 0.681 176.699 176.300 -0.470 0.000 1.213 96 D CA 0.145 53.969 54.000 -0.295 0.000 0.870 96 D CB 1.136 41.607 40.800 -0.548 0.000 1.076 96 D HN 0.400 nan 8.370 nan 0.000 0.483 97 K N 1.311 121.527 120.400 -0.307 0.000 2.219 97 K HA 0.113 4.433 4.320 0.001 0.000 0.258 97 K C 0.565 176.916 176.600 -0.415 0.000 1.008 97 K CA -0.206 55.911 56.287 -0.282 0.000 0.928 97 K CB 1.021 33.490 32.500 -0.051 0.000 0.983 97 K HN 0.491 nan 8.250 nan 0.000 0.484 98 W N 0.335 121.645 121.300 0.015 0.000 2.762 98 W HA -0.023 4.637 4.660 0.001 0.000 0.265 98 W C 1.306 177.842 176.519 0.028 0.000 1.263 98 W CA 0.099 57.429 57.345 -0.026 0.000 1.411 98 W CB 0.281 29.682 29.460 -0.097 0.000 1.065 98 W HN 0.673 nan 8.180 nan 0.000 0.609 99 D N 0.199 120.731 120.400 0.221 0.000 2.340 99 D HA -0.034 4.607 4.640 0.001 0.000 0.217 99 D C -0.058 176.317 176.300 0.125 0.000 1.081 99 D CA 0.142 54.237 54.000 0.158 0.000 0.842 99 D CB -0.768 40.110 40.800 0.130 0.000 0.934 99 D HN 0.094 nan 8.370 nan 0.000 0.511 100 E N 2.870 123.151 120.200 0.134 0.000 2.480 100 E HA 0.070 4.420 4.350 0.001 0.000 0.258 100 E C -1.812 174.850 176.600 0.102 0.000 0.984 100 E CA -1.150 55.319 56.400 0.114 0.000 0.930 100 E CB 0.391 30.177 29.700 0.143 0.000 0.936 100 E HN 0.296 nan 8.360 nan 0.000 0.466 101 P HA -0.032 nan 4.420 nan 0.000 0.264 101 P C 0.385 177.716 177.300 0.051 0.000 1.183 101 P CA 0.425 63.559 63.100 0.056 0.000 0.763 101 P CB 0.595 32.318 31.700 0.039 0.000 0.807 102 G N 2.452 111.282 108.800 0.050 0.000 2.784 102 G HA2 -0.223 3.737 3.960 0.001 0.000 0.369 102 G HA3 -0.223 3.737 3.960 0.001 0.000 0.369 102 G C -0.515 174.422 174.900 0.062 0.000 1.362 102 G CA -0.417 44.708 45.100 0.041 0.000 0.858 102 G HN 0.828 nan 8.290 nan 0.000 0.537 103 N N 1.215 119.947 118.700 0.053 0.000 2.408 103 N HA 0.424 5.164 4.740 0.001 0.000 0.257 103 N C -0.326 175.262 175.510 0.130 0.000 1.064 103 N CA -0.247 52.857 53.050 0.090 0.000 0.952 103 N CB 0.187 38.696 38.487 0.037 0.000 1.093 103 N HN 0.595 nan 8.380 nan 0.000 0.490 104 N N 1.935 120.689 118.700 0.088 0.000 2.240 104 N HA 0.401 5.142 4.740 0.001 0.000 0.302 104 N C -1.185 174.000 175.510 -0.543 0.000 1.106 104 N CA -0.525 52.413 53.050 -0.188 0.000 0.778 104 N CB 1.995 40.317 38.487 -0.275 0.000 1.431 104 N HN 0.221 nan 8.380 nan 0.000 0.479 105 V N -0.150 119.204 119.914 -0.933 0.000 2.547 105 V HA 0.622 4.742 4.120 0.001 0.000 0.299 105 V C -0.598 174.782 176.094 -1.191 0.000 1.040 105 V CA -0.444 61.215 62.300 -1.068 0.000 0.913 105 V CB 0.772 31.907 31.823 -1.147 0.000 0.992 105 V HN 0.659 nan 8.190 nan 0.000 0.449 106 Y N 1.651 121.687 120.300 -0.440 0.000 3.288 106 Y HA 0.778 5.328 4.550 0.001 0.000 0.283 106 Y C 1.491 177.193 175.900 -0.331 0.000 1.866 106 Y CA 0.223 58.065 58.100 -0.431 0.000 0.808 106 Y CB 0.013 38.095 38.460 -0.630 0.000 1.331 106 Y HN 1.101 nan 8.280 nan 0.000 0.664 107 G N 0.178 108.924 108.800 -0.091 0.000 2.633 107 G HA2 -0.292 3.668 3.960 0.001 0.000 0.263 107 G HA3 -0.292 3.668 3.960 0.001 0.000 0.263 107 G C 0.690 175.600 174.900 0.016 0.000 1.310 107 G CA -0.120 44.938 45.100 -0.071 0.000 0.914 107 G HN 0.802 nan 8.290 nan 0.000 0.569 108 C N 0.017 119.328 119.300 0.018 0.000 2.432 108 C HA 0.020 4.481 4.460 0.001 0.000 0.280 108 C C 2.996 177.791 174.990 -0.325 0.000 1.353 108 C CA 0.980 59.938 59.018 -0.100 0.000 1.766 108 C CB -1.396 26.419 27.740 0.126 0.000 1.924 108 C HN 0.524 nan 8.230 nan 0.000 0.509 109 I N 1.761 122.107 120.570 -0.374 0.000 2.163 109 I HA -0.206 3.965 4.170 0.001 0.000 0.243 109 I C 2.566 178.409 176.117 -0.456 0.000 1.085 109 I CA 1.711 62.695 61.300 -0.526 0.000 1.347 109 I CB -1.328 36.395 38.000 -0.462 0.000 1.044 109 I HN 0.443 nan 8.210 nan 0.000 0.408 110 K N 0.468 120.645 120.400 -0.372 0.000 2.063 110 K HA -0.215 4.106 4.320 0.001 0.000 0.208 110 K C 2.102 178.548 176.600 -0.256 0.000 1.048 110 K CA 1.295 57.392 56.287 -0.317 0.000 0.928 110 K CB 0.079 32.406 32.500 -0.289 0.000 0.713 110 K HN 0.266 nan 8.250 nan 0.000 0.442 111 Q N -0.088 119.530 119.800 -0.304 0.000 2.124 111 Q HA -0.128 4.213 4.340 0.001 0.000 0.202 111 Q C 2.109 177.905 176.000 -0.339 0.000 0.977 111 Q CA 1.118 56.714 55.803 -0.345 0.000 0.850 111 Q CB -0.172 28.271 28.738 -0.491 0.000 0.901 111 Q HN 0.397 nan 8.270 nan 0.000 0.429 112 M N -0.658 118.709 119.600 -0.388 0.000 2.086 112 M HA -0.174 4.307 4.480 0.001 0.000 0.261 112 M C 2.095 178.211 176.300 -0.306 0.000 1.067 112 M CA 1.311 56.383 55.300 -0.380 0.000 1.116 112 M CB -1.301 31.007 32.600 -0.487 0.000 1.348 112 M HN 0.184 nan 8.290 nan 0.000 0.407 113 Y N 1.135 121.188 120.300 -0.412 0.000 2.165 113 Y HA -0.200 4.350 4.550 0.001 0.000 0.286 113 Y C 2.190 177.950 175.900 -0.233 0.000 1.155 113 Y CA 1.600 59.501 58.100 -0.332 0.000 1.164 113 Y CB -0.373 37.878 38.460 -0.349 0.000 0.978 113 Y HN 0.108 nan 8.280 nan 0.000 0.513 114 L N -0.696 120.438 121.223 -0.150 0.000 2.042 114 L HA -0.296 4.045 4.340 0.001 0.000 0.210 114 L C 2.442 179.177 176.870 -0.226 0.000 1.076 114 L CA 1.358 56.094 54.840 -0.174 0.000 0.749 114 L CB -0.776 41.193 42.059 -0.149 0.000 0.893 114 L HN 0.311 nan 8.230 nan 0.000 0.432 115 L N -0.384 120.700 121.223 -0.232 0.000 2.012 115 L HA -0.237 4.104 4.340 0.001 0.000 0.210 115 L C 2.800 179.544 176.870 -0.209 0.000 1.073 115 L CA 1.438 56.159 54.840 -0.198 0.000 0.748 115 L CB -0.619 41.329 42.059 -0.185 0.000 0.891 115 L HN 0.299 nan 8.230 nan 0.000 0.431 116 K N 0.535 120.765 120.400 -0.283 0.000 2.020 116 K HA -0.226 4.095 4.320 0.001 0.000 0.212 116 K C 2.081 178.491 176.600 -0.316 0.000 1.050 116 K CA 1.489 57.596 56.287 -0.301 0.000 0.929 116 K CB -0.282 31.966 32.500 -0.419 0.000 0.714 116 K HN 0.311 nan 8.250 nan 0.000 0.443 117 K N 0.682 120.824 120.400 -0.430 0.000 2.113 117 K HA -0.189 4.131 4.320 0.001 0.000 0.208 117 K C 1.875 178.368 176.600 -0.178 0.000 1.047 117 K CA 1.689 57.790 56.287 -0.309 0.000 0.928 117 K CB -0.162 32.178 32.500 -0.266 0.000 0.716 117 K HN 0.109 nan 8.250 nan 0.000 0.446 118 N N 0.225 118.828 118.700 -0.162 0.000 2.424 118 N HA -0.069 4.671 4.740 0.001 0.000 0.178 118 N C -0.537 174.917 175.510 -0.094 0.000 1.060 118 N CA 0.234 53.217 53.050 -0.112 0.000 0.901 118 N CB 0.357 38.781 38.487 -0.105 0.000 0.979 118 N HN -0.005 nan 8.380 nan 0.000 0.451 119 N N 0.207 118.845 118.700 -0.103 0.000 2.609 119 N HA 0.189 4.930 4.740 0.001 0.000 0.268 119 N C -0.233 175.228 175.510 -0.082 0.000 1.106 119 N CA -0.372 52.632 53.050 -0.077 0.000 0.823 119 N CB 0.533 38.984 38.487 -0.059 0.000 1.263 119 N HN -0.144 nan 8.380 nan 0.000 0.533 120 R N 1.643 122.100 120.500 -0.071 0.000 2.237 120 R HA -0.000 4.340 4.340 0.001 0.000 0.219 120 R C 0.573 176.841 176.300 -0.053 0.000 1.080 120 R CA 0.515 56.575 56.100 -0.065 0.000 0.995 120 R CB -0.562 29.706 30.300 -0.053 0.000 0.875 120 R HN 0.529 nan 8.270 nan 0.000 0.462 121 N N 0.325 118.997 118.700 -0.048 0.000 2.336 121 N HA -0.019 4.721 4.740 0.001 0.000 0.189 121 N C -0.662 174.810 175.510 -0.062 0.000 1.113 121 N CA -0.032 52.991 53.050 -0.045 0.000 0.858 121 N CB 0.199 38.668 38.487 -0.029 0.000 0.970 121 N HN -0.032 nan 8.380 nan 0.000 0.471 122 L N 1.114 122.301 121.223 -0.059 0.000 2.257 122 L HA 0.435 4.776 4.340 0.001 0.000 0.290 122 L C -0.690 176.139 176.870 -0.068 0.000 1.044 122 L CA -0.364 54.443 54.840 -0.055 0.000 0.810 122 L CB 0.606 42.645 42.059 -0.033 0.000 1.193 122 L HN -0.164 nan 8.230 nan 0.000 0.425 123 K N 2.246 122.583 120.400 -0.105 0.000 2.123 123 K HA 0.723 5.043 4.320 0.001 0.000 0.259 123 K C -0.417 176.249 176.600 0.110 0.000 0.960 123 K CA -0.423 55.858 56.287 -0.008 0.000 0.872 123 K CB 1.668 34.140 32.500 -0.047 0.000 1.079 123 K HN 0.709 nan 8.250 nan 0.000 0.440 124 T N -0.414 114.258 114.554 0.196 0.000 2.863 124 T HA 0.768 5.119 4.350 0.001 0.000 0.285 124 T C -0.754 174.246 174.700 0.499 0.000 1.009 124 T CA -0.920 61.361 62.100 0.300 0.000 0.989 124 T CB 0.714 69.673 68.868 0.151 0.000 1.004 124 T HN 0.142 nan 8.240 nan 0.000 0.455 125 L N 2.033 123.511 121.223 0.425 0.000 2.388 125 L HA 0.516 4.856 4.340 0.001 0.000 0.264 125 L C -0.521 176.258 176.870 -0.151 0.000 0.998 125 L CA -0.916 54.039 54.840 0.192 0.000 0.817 125 L CB 2.266 44.408 42.059 0.138 0.000 1.338 125 L HN 0.676 nan 8.230 nan 0.000 0.414 126 L N 2.056 122.936 121.223 -0.571 0.000 2.278 126 L HA 0.392 4.733 4.340 0.001 0.000 0.287 126 L C -0.011 176.774 176.870 -0.141 0.000 1.072 126 L CA 0.132 54.563 54.840 -0.682 0.000 0.819 126 L CB 1.269 42.836 42.059 -0.820 0.000 1.176 126 L HN 0.690 nan 8.230 nan 0.000 0.435 127 S N 5.674 121.402 115.700 0.047 0.000 2.480 127 S HA 0.596 5.066 4.470 0.001 0.000 0.286 127 S C -0.416 174.421 174.600 0.394 0.000 1.180 127 S CA -0.594 57.763 58.200 0.261 0.000 1.075 127 S CB 0.578 63.987 63.200 0.348 0.000 0.996 127 S HN 0.501 nan 8.310 nan 0.000 0.487 128 I N 4.616 125.444 120.570 0.431 0.000 2.406 128 I HA 0.634 4.805 4.170 0.001 0.000 0.290 128 I C 0.922 177.342 176.117 0.505 0.000 0.999 128 I CA -0.202 61.332 61.300 0.391 0.000 1.124 128 I CB 1.418 39.591 38.000 0.288 0.000 1.289 128 I HN 0.947 nan 8.210 nan 0.000 0.441 129 G N 4.227 113.204 108.800 0.296 0.000 2.964 129 G HA2 0.283 4.243 3.960 0.001 0.000 0.229 129 G HA3 0.283 4.243 3.960 0.001 0.000 0.229 129 G C 0.179 174.790 174.900 -0.481 0.000 1.395 129 G CA 0.040 45.210 45.100 0.117 0.000 1.060 129 G HN 1.680 nan 8.290 nan 0.000 0.568 130 G N -1.924 106.512 108.800 -0.606 0.000 2.757 130 G HA2 -0.007 3.954 3.960 0.001 0.000 0.638 130 G HA3 -0.007 3.954 3.960 0.001 0.000 0.638 130 G C 0.814 175.451 174.900 -0.438 0.000 1.344 130 G CA 0.549 44.980 45.100 -1.116 0.000 0.855 130 G HN 1.808 nan 8.290 nan 0.000 0.537 131 W N -0.044 120.948 121.300 -0.514 0.000 2.317 131 W HA -0.204 4.456 4.660 0.001 0.000 0.318 131 W C 2.501 178.847 176.519 -0.288 0.000 1.227 131 W CA 2.653 59.795 57.345 -0.338 0.000 1.269 131 W CB -0.562 28.728 29.460 -0.284 0.000 1.155 131 W HN 0.693 nan 8.180 nan 0.000 0.484 132 T N -0.185 114.183 114.554 -0.309 0.000 2.708 132 T HA -0.270 4.080 4.350 0.001 0.000 0.266 132 T C 1.423 175.974 174.700 -0.250 0.000 1.037 132 T CA 1.894 63.771 62.100 -0.372 0.000 1.146 132 T CB -0.963 67.621 68.868 -0.473 0.000 0.865 132 T HN 0.304 nan 8.240 nan 0.000 0.435 133 Y N 0.890 121.012 120.300 -0.296 0.000 2.519 133 Y HA 0.051 4.601 4.550 0.001 0.000 0.287 133 Y C 2.935 178.609 175.900 -0.377 0.000 1.128 133 Y CA -0.444 57.462 58.100 -0.324 0.000 1.282 133 Y CB -0.080 38.181 38.460 -0.332 0.000 1.027 133 Y HN 0.147 nan 8.280 nan 0.000 0.551 134 S N 0.792 116.399 115.700 -0.155 0.000 2.400 134 S HA -0.141 4.330 4.470 0.001 0.000 0.232 134 S C -0.747 173.768 174.600 -0.142 0.000 1.025 134 S CA 1.207 59.381 58.200 -0.043 0.000 0.993 134 S CB -1.192 62.002 63.200 -0.009 0.000 0.808 134 S HN 0.341 nan 8.310 nan 0.000 0.478 135 P HA -0.139 nan 4.420 nan 0.000 0.219 135 P C 0.762 177.939 177.300 -0.205 0.000 1.151 135 P CA 1.139 64.135 63.100 -0.172 0.000 0.850 135 P CB -0.174 31.424 31.700 -0.169 0.000 0.784 136 N N -2.389 116.130 118.700 -0.301 0.000 2.515 136 N HA -0.001 4.740 4.740 0.001 0.000 0.185 136 N C 1.177 176.413 175.510 -0.457 0.000 1.109 136 N CA 0.570 53.408 53.050 -0.353 0.000 0.903 136 N CB -0.605 37.647 38.487 -0.392 0.000 0.969 136 N HN 0.214 nan 8.380 nan 0.000 0.450 137 F N 1.946 121.553 119.950 -0.571 0.000 2.187 137 F HA -0.029 4.498 4.527 0.001 0.000 0.295 137 F C 2.260 177.598 175.800 -0.771 0.000 1.091 137 F CA 0.751 58.205 58.000 -0.910 0.000 1.308 137 F CB -0.214 37.595 39.000 -1.986 0.000 1.030 137 F HN 0.071 nan 8.300 nan 0.000 0.487 138 K N -0.317 119.874 120.400 -0.348 0.000 2.044 138 K HA -0.188 4.133 4.320 0.001 0.000 0.210 138 K C 1.729 178.305 176.600 -0.040 0.000 1.049 138 K CA 2.218 58.454 56.287 -0.085 0.000 0.927 138 K CB -1.230 31.298 32.500 0.047 0.000 0.713 138 K HN 0.147 nan 8.250 nan 0.000 0.443 139 T N 1.837 116.352 114.554 -0.064 0.000 2.732 139 T HA -0.029 4.322 4.350 0.001 0.000 0.261 139 T C -0.976 173.709 174.700 -0.024 0.000 1.040 139 T CA 1.223 63.305 62.100 -0.031 0.000 1.145 139 T CB -0.893 67.951 68.868 -0.040 0.000 0.866 139 T HN 0.315 nan 8.240 nan 0.000 0.427 140 P HA -0.051 nan 4.420 nan 0.000 0.216 140 P C 1.399 178.701 177.300 0.003 0.000 1.150 140 P CA 1.396 64.497 63.100 0.000 0.000 0.837 140 P CB -0.192 31.526 31.700 0.030 0.000 0.786 141 A N 0.824 123.624 122.820 -0.033 0.000 2.015 141 A HA -0.125 4.196 4.320 0.001 0.000 0.219 141 A C 2.375 180.006 177.584 0.079 0.000 1.163 141 A CA 1.968 54.015 52.037 0.018 0.000 0.646 141 A CB -1.461 17.560 19.000 0.036 0.000 0.806 141 A HN 0.403 nan 8.150 nan 0.000 0.448 142 S N -0.642 115.099 115.700 0.068 0.000 2.515 142 S HA 0.034 4.505 4.470 0.001 0.000 0.231 142 S C 0.890 175.521 174.600 0.052 0.000 0.987 142 S CA 0.930 59.174 58.200 0.073 0.000 0.936 142 S CB -0.890 62.347 63.200 0.062 0.000 0.766 142 S HN 0.804 nan 8.310 nan 0.000 0.528 143 T N -2.198 112.381 114.554 0.041 0.000 2.916 143 T HA 0.516 4.867 4.350 0.001 0.000 0.292 143 T C 0.361 175.083 174.700 0.036 0.000 1.055 143 T CA -0.759 61.362 62.100 0.035 0.000 1.009 143 T CB 1.897 70.781 68.868 0.027 0.000 1.118 143 T HN 0.056 nan 8.240 nan 0.000 0.497 144 E N 0.089 120.309 120.200 0.032 0.000 2.153 144 E HA -0.156 4.194 4.350 0.001 0.000 0.194 144 E C 1.398 178.019 176.600 0.035 0.000 0.988 144 E CA 1.302 57.721 56.400 0.031 0.000 0.811 144 E CB 0.061 29.777 29.700 0.027 0.000 0.746 144 E HN 0.729 nan 8.360 nan 0.000 0.466 145 E N -0.475 119.745 120.200 0.032 0.000 2.072 145 E HA -0.076 4.274 4.350 0.001 0.000 0.191 145 E C 1.924 178.550 176.600 0.045 0.000 0.985 145 E CA 1.154 57.573 56.400 0.033 0.000 0.801 145 E CB -0.684 29.031 29.700 0.024 0.000 0.750 145 E HN 0.369 nan 8.360 nan 0.000 0.452 146 G N 0.881 109.708 108.800 0.045 0.000 2.421 146 G HA2 -0.300 3.661 3.960 0.001 0.000 0.216 146 G HA3 -0.300 3.661 3.960 0.001 0.000 0.216 146 G C 1.561 176.520 174.900 0.098 0.000 1.171 146 G CA 0.769 45.905 45.100 0.060 0.000 0.775 146 G HN 0.128 nan 8.290 nan 0.000 0.543 147 R N 0.013 120.557 120.500 0.074 0.000 2.081 147 R HA -0.015 4.326 4.340 0.001 0.000 0.235 147 R C 2.609 178.985 176.300 0.127 0.000 1.131 147 R CA 1.170 57.318 56.100 0.080 0.000 0.960 147 R CB -0.132 30.190 30.300 0.036 0.000 0.856 147 R HN 0.115 nan 8.270 nan 0.000 0.436 148 K N 0.869 121.324 120.400 0.091 0.000 2.097 148 K HA -0.113 4.207 4.320 0.001 0.000 0.205 148 K C 1.924 178.586 176.600 0.103 0.000 1.050 148 K CA 1.173 57.513 56.287 0.088 0.000 0.938 148 K CB -0.144 32.390 32.500 0.056 0.000 0.718 148 K HN -0.045 nan 8.250 nan 0.000 0.442 149 K N 0.427 120.886 120.400 0.099 0.000 2.032 149 K HA -0.127 4.194 4.320 0.001 0.000 0.209 149 K C 1.984 178.651 176.600 0.111 0.000 1.048 149 K CA 1.169 57.504 56.287 0.080 0.000 0.927 149 K CB -0.498 32.041 32.500 0.064 0.000 0.712 149 K HN 0.018 nan 8.250 nan 0.000 0.441 150 F N 0.678 120.639 119.950 0.017 0.000 2.043 150 F HA -0.272 4.256 4.527 0.001 0.000 0.297 150 F C 1.982 177.799 175.800 0.029 0.000 1.121 150 F CA 2.040 60.058 58.000 0.029 0.000 1.199 150 F CB -0.828 38.205 39.000 0.055 0.000 0.968 150 F HN 0.105 nan 8.300 nan 0.000 0.478 151 A N -0.112 122.912 122.820 0.341 0.000 1.883 151 A HA -0.234 4.087 4.320 0.001 0.000 0.217 151 A C 1.980 179.600 177.584 0.060 0.000 1.186 151 A CA 2.196 54.355 52.037 0.202 0.000 0.624 151 A CB -1.118 17.976 19.000 0.156 0.000 0.822 151 A HN 0.498 nan 8.150 nan 0.000 0.444 152 D N -0.629 119.797 120.400 0.044 0.000 2.097 152 D HA -0.103 4.537 4.640 0.001 0.000 0.197 152 D C 2.397 178.676 176.300 -0.035 0.000 0.984 152 D CA 2.216 56.221 54.000 0.008 0.000 0.826 152 D CB -0.760 40.051 40.800 0.018 0.000 0.973 152 D HN 0.620 nan 8.370 nan 0.000 0.460 153 T N -1.042 113.480 114.554 -0.054 0.000 2.867 153 T HA -0.129 4.221 4.350 0.001 0.000 0.268 153 T C 2.085 176.702 174.700 -0.137 0.000 1.057 153 T CA 1.728 63.776 62.100 -0.086 0.000 1.136 153 T CB -0.410 68.405 68.868 -0.089 0.000 0.874 153 T HN 0.129 nan 8.240 nan 0.000 0.466 154 S N 1.929 117.507 115.700 -0.203 0.000 2.387 154 S HA 0.099 4.569 4.470 0.001 0.000 0.226 154 S C 2.067 176.580 174.600 -0.146 0.000 1.026 154 S CA 0.444 58.508 58.200 -0.227 0.000 0.972 154 S CB -0.774 62.235 63.200 -0.318 0.000 0.814 154 S HN 0.359 nan 8.310 nan 0.000 0.477 155 L N 1.949 123.101 121.223 -0.118 0.000 2.056 155 L HA -0.016 4.324 4.340 0.001 0.000 0.207 155 L C 2.474 179.230 176.870 -0.191 0.000 1.078 155 L CA 1.987 56.731 54.840 -0.160 0.000 0.749 155 L CB -0.976 41.011 42.059 -0.120 0.000 0.901 155 L HN 0.410 nan 8.230 nan 0.000 0.433 156 K N -0.326 119.999 120.400 -0.126 0.000 2.044 156 K HA -0.243 4.078 4.320 0.001 0.000 0.210 156 K C 2.178 178.729 176.600 -0.081 0.000 1.049 156 K CA 1.476 57.703 56.287 -0.100 0.000 0.927 156 K CB -0.076 32.386 32.500 -0.063 0.000 0.713 156 K HN 0.215 nan 8.250 nan 0.000 0.443 157 L N 1.415 122.599 121.223 -0.065 0.000 2.017 157 L HA -0.161 4.179 4.340 0.001 0.000 0.208 157 L C 2.511 179.390 176.870 0.015 0.000 1.073 157 L CA 1.609 56.441 54.840 -0.014 0.000 0.745 157 L CB -0.786 41.248 42.059 -0.041 0.000 0.894 157 L HN 0.360 nan 8.230 nan 0.000 0.432 158 M N -0.210 119.360 119.600 -0.049 0.000 2.065 158 M HA -0.293 4.187 4.480 0.001 0.000 0.259 158 M C 2.097 178.378 176.300 -0.032 0.000 1.069 158 M CA 2.267 57.566 55.300 -0.001 0.000 1.110 158 M CB -0.131 32.396 32.600 -0.121 0.000 1.328 158 M HN 0.285 nan 8.290 nan 0.000 0.405 159 K N -1.076 119.216 120.400 -0.178 0.000 2.296 159 K HA -0.034 4.287 4.320 0.001 0.000 0.200 159 K C 1.206 177.816 176.600 0.017 0.000 1.048 159 K CA 1.492 57.716 56.287 -0.106 0.000 0.966 159 K CB -0.384 31.849 32.500 -0.444 0.000 0.754 159 K HN 0.297 nan 8.250 nan 0.000 0.466 160 D N 0.798 121.184 120.400 -0.023 0.000 2.162 160 D HA 0.010 4.651 4.640 0.001 0.000 0.203 160 D C 1.472 177.788 176.300 0.026 0.000 0.967 160 D CA 0.988 55.003 54.000 0.024 0.000 0.840 160 D CB 0.162 40.983 40.800 0.035 0.000 0.972 160 D HN 0.228 nan 8.370 nan 0.000 0.482 161 L N -0.649 120.543 121.223 -0.051 0.000 2.607 161 L HA 0.279 4.620 4.340 0.001 0.000 0.228 161 L C 1.107 177.629 176.870 -0.580 0.000 1.123 161 L CA 0.128 54.842 54.840 -0.211 0.000 0.890 161 L CB 0.362 42.423 42.059 0.004 0.000 1.103 161 L HN 0.032 nan 8.230 nan 0.000 0.468 162 G N 0.047 108.364 108.800 -0.805 0.000 2.149 162 G HA2 -0.280 3.681 3.960 0.001 0.000 0.235 162 G HA3 -0.280 3.681 3.960 0.001 0.000 0.235 162 G C -0.083 174.297 174.900 -0.867 0.000 1.018 162 G CA -0.422 43.801 45.100 -1.461 0.000 0.728 162 G HN 0.144 nan 8.290 nan 0.000 0.508 163 F N 0.253 120.012 119.950 -0.318 0.000 2.377 163 F HA 0.425 4.953 4.527 0.001 0.000 0.328 163 F C 1.365 177.327 175.800 0.270 0.000 1.094 163 F CA -0.677 57.318 58.000 -0.008 0.000 1.093 163 F CB 0.913 39.904 39.000 -0.015 0.000 1.214 163 F HN -0.013 nan 8.300 nan 0.000 0.518 164 D N 1.135 121.856 120.400 0.535 0.000 2.349 164 D HA 0.222 4.862 4.640 0.001 0.000 0.224 164 D C 0.819 177.464 176.300 0.574 0.000 1.029 164 D CA 0.611 54.971 54.000 0.600 0.000 0.879 164 D CB 0.401 41.441 40.800 0.399 0.000 0.906 164 D HN 0.703 nan 8.370 nan 0.000 0.528 165 G N 0.741 109.782 108.800 0.402 0.000 2.323 165 G HA2 0.369 4.330 3.960 0.001 0.000 0.291 165 G HA3 0.369 4.330 3.960 0.001 0.000 0.291 165 G C -1.714 173.246 174.900 0.101 0.000 1.278 165 G CA -0.737 44.517 45.100 0.257 0.000 0.860 165 G HN 0.115 nan 8.290 nan 0.000 0.504 166 I N -2.110 118.493 120.570 0.055 0.000 2.769 166 I HA 0.845 5.016 4.170 0.001 0.000 0.298 166 I C -1.867 174.272 176.117 0.036 0.000 1.128 166 I CA -1.026 60.281 61.300 0.011 0.000 1.031 166 I CB 2.654 40.666 38.000 0.020 0.000 1.235 166 I HN 0.516 nan 8.210 nan 0.000 0.423 167 D N 5.072 125.514 120.400 0.071 0.000 2.505 167 D HA 0.628 5.269 4.640 0.001 0.000 0.249 167 D C -1.290 175.156 176.300 0.243 0.000 1.082 167 D CA -0.341 53.722 54.000 0.105 0.000 0.839 167 D CB 1.914 42.771 40.800 0.095 0.000 1.317 167 D HN 0.614 nan 8.370 nan 0.000 0.497 168 I N 2.783 123.515 120.570 0.270 0.000 2.378 168 I HA 0.328 4.498 4.170 0.001 0.000 0.291 168 I C -0.823 175.499 176.117 0.341 0.000 0.992 168 I CA -0.816 60.716 61.300 0.387 0.000 1.154 168 I CB 1.838 40.094 38.000 0.426 0.000 1.315 168 I HN 0.267 nan 8.210 nan 0.000 0.448 169 D N 6.260 126.874 120.400 0.357 0.000 2.432 169 D HA 0.129 4.769 4.640 0.001 0.000 0.265 169 D C -1.170 175.197 176.300 0.112 0.000 1.160 169 D CA -0.194 53.959 54.000 0.256 0.000 0.911 169 D CB 1.000 42.017 40.800 0.362 0.000 1.052 169 D HN 0.338 nan 8.370 nan 0.000 0.508 170 W N 2.918 123.913 121.300 -0.508 0.000 2.308 170 W HA 0.330 4.990 4.660 0.000 0.000 0.311 170 W C -0.792 175.430 176.519 -0.496 0.000 1.088 170 W CA -0.774 56.047 57.345 -0.874 0.000 1.309 170 W CB 0.601 29.005 29.460 -1.761 0.000 1.229 170 W HN 0.191 nan 8.180 nan 0.000 0.427 171 Q N 6.694 126.476 119.800 -0.030 0.000 2.558 171 Q HA 0.293 4.633 4.340 0.001 0.000 0.252 171 Q C -1.577 174.287 176.000 -0.226 0.000 1.015 171 Q CA -0.386 55.056 55.803 -0.603 0.000 0.720 171 Q CB 1.762 30.141 28.738 -0.597 0.000 1.215 171 Q HN 0.395 nan 8.270 nan 0.000 0.500 172 Y N 0.241 120.634 120.300 0.154 0.000 2.581 172 Y HA 0.389 4.939 4.550 0.001 0.000 0.345 172 Y C -2.296 173.431 175.900 -0.288 0.000 1.036 172 Y CA -2.840 55.236 58.100 -0.040 0.000 1.042 172 Y CB 1.516 39.971 38.460 -0.008 0.000 1.289 172 Y HN 0.405 nan 8.280 nan 0.000 0.471 173 P HA 0.029 nan 4.420 nan 0.000 0.257 173 P C -0.011 177.175 177.300 -0.190 0.000 1.189 173 P CA 0.565 63.233 63.100 -0.720 0.000 0.780 173 P CB 0.491 31.638 31.700 -0.922 0.000 0.772 174 E N 1.889 122.065 120.200 -0.039 0.000 2.204 174 E HA -0.126 4.224 4.350 0.001 0.000 0.194 174 E C 0.363 176.958 176.600 -0.009 0.000 0.989 174 E CA 1.030 57.441 56.400 0.018 0.000 0.824 174 E CB -0.018 29.721 29.700 0.064 0.000 0.756 174 E HN 0.645 nan 8.360 nan 0.000 0.477 175 D N -2.261 118.121 120.400 -0.030 0.000 2.713 175 D HA 0.048 4.688 4.640 0.001 0.000 0.306 175 D C 0.456 176.736 176.300 -0.032 0.000 1.299 175 D CA -0.648 53.340 54.000 -0.021 0.000 0.823 175 D CB 0.351 41.153 40.800 0.003 0.000 1.353 175 D HN -0.356 nan 8.370 nan 0.000 0.447 176 E N 0.134 120.324 120.200 -0.017 0.000 2.070 176 E HA -0.244 4.107 4.350 0.001 0.000 0.197 176 E C 1.510 178.109 176.600 -0.002 0.000 1.004 176 E CA 1.215 57.608 56.400 -0.011 0.000 0.805 176 E CB -0.100 29.599 29.700 -0.002 0.000 0.744 176 E HN 0.492 nan 8.360 nan 0.000 0.451 177 K N 0.930 121.338 120.400 0.013 0.000 2.020 177 K HA -0.217 4.103 4.320 0.001 0.000 0.212 177 K C 2.145 178.770 176.600 0.041 0.000 1.050 177 K CA 1.586 57.892 56.287 0.031 0.000 0.929 177 K CB -0.120 32.406 32.500 0.043 0.000 0.714 177 K HN 0.170 nan 8.250 nan 0.000 0.443 178 Q N -0.395 119.425 119.800 0.033 0.000 2.096 178 Q HA -0.162 4.179 4.340 0.001 0.000 0.204 178 Q C 2.107 178.025 176.000 -0.135 0.000 0.982 178 Q CA 1.633 57.447 55.803 0.017 0.000 0.850 178 Q CB -0.193 28.538 28.738 -0.010 0.000 0.901 178 Q HN 0.435 nan 8.270 nan 0.000 0.422 179 A N 1.369 124.114 122.820 -0.126 0.000 1.933 179 A HA -0.215 4.106 4.320 0.001 0.000 0.218 179 A C 1.822 179.411 177.584 0.008 0.000 1.175 179 A CA 1.473 53.458 52.037 -0.086 0.000 0.628 179 A CB -0.492 18.481 19.000 -0.046 0.000 0.814 179 A HN 0.322 nan 8.150 nan 0.000 0.444 180 N N 0.144 118.856 118.700 0.019 0.000 2.142 180 N HA -0.133 4.608 4.740 0.001 0.000 0.186 180 N C 0.987 176.539 175.510 0.069 0.000 1.023 180 N CA 1.543 54.618 53.050 0.040 0.000 0.852 180 N CB -0.338 38.171 38.487 0.037 0.000 0.998 180 N HN 0.407 nan 8.380 nan 0.000 0.424 181 D N 0.399 120.860 120.400 0.101 0.000 2.178 181 D HA -0.129 4.511 4.640 0.001 0.000 0.201 181 D C 1.638 178.075 176.300 0.229 0.000 0.980 181 D CA 0.443 54.537 54.000 0.157 0.000 0.842 181 D CB -0.366 40.571 40.800 0.227 0.000 0.948 181 D HN 0.160 nan 8.370 nan 0.000 0.472 182 F N 1.431 121.378 119.950 -0.005 0.000 2.186 182 F HA -0.133 4.395 4.527 0.001 0.000 0.299 182 F C 2.117 177.891 175.800 -0.044 0.000 1.090 182 F CA 0.446 58.428 58.000 -0.030 0.000 1.307 182 F CB -0.572 38.246 39.000 -0.303 0.000 1.019 182 F HN -0.210 nan 8.300 nan 0.000 0.489 183 V N 0.106 119.997 119.914 -0.037 0.000 2.295 183 V HA -0.297 3.824 4.120 0.001 0.000 0.246 183 V C 2.512 178.549 176.094 -0.095 0.000 1.049 183 V CA 1.360 63.614 62.300 -0.077 0.000 1.024 183 V CB -0.876 30.968 31.823 0.035 0.000 0.648 183 V HN 0.205 nan 8.190 nan 0.000 0.447 184 L N -0.843 120.362 121.223 -0.031 0.000 2.083 184 L HA -0.133 4.208 4.340 0.001 0.000 0.209 184 L C 2.222 179.033 176.870 -0.099 0.000 1.083 184 L CA 1.584 56.390 54.840 -0.057 0.000 0.752 184 L CB -1.350 40.714 42.059 0.008 0.000 0.899 184 L HN 0.314 nan 8.230 nan 0.000 0.433 185 L N -1.334 119.861 121.223 -0.047 0.000 2.056 185 L HA -0.174 4.166 4.340 0.001 0.000 0.207 185 L C 2.291 179.078 176.870 -0.139 0.000 1.078 185 L CA 1.466 56.264 54.840 -0.071 0.000 0.749 185 L CB -0.484 41.576 42.059 0.002 0.000 0.901 185 L HN 0.106 nan 8.230 nan 0.000 0.433 186 L N -0.107 120.975 121.223 -0.234 0.000 2.017 186 L HA -0.225 4.115 4.340 0.001 0.000 0.208 186 L C 2.578 179.134 176.870 -0.523 0.000 1.073 186 L CA 1.932 56.577 54.840 -0.325 0.000 0.745 186 L CB -1.083 40.748 42.059 -0.379 0.000 0.894 186 L HN 0.366 nan 8.230 nan 0.000 0.432 187 K N -0.584 119.314 120.400 -0.837 0.000 2.009 187 K HA -0.224 4.097 4.320 0.001 0.000 0.210 187 K C 2.059 178.451 176.600 -0.347 0.000 1.049 187 K CA 1.685 57.412 56.287 -0.933 0.000 0.929 187 K CB -0.214 31.887 32.500 -0.666 0.000 0.714 187 K HN 0.266 nan 8.250 nan 0.000 0.440 188 A N 0.738 123.443 122.820 -0.192 0.000 1.908 188 A HA -0.208 4.113 4.320 0.001 0.000 0.218 188 A C 2.473 180.054 177.584 -0.005 0.000 1.181 188 A CA 1.860 53.863 52.037 -0.056 0.000 0.627 188 A CB -1.106 17.892 19.000 -0.004 0.000 0.818 188 A HN 0.615 nan 8.150 nan 0.000 0.445 189 C N -1.566 117.738 119.300 0.006 0.000 2.453 189 C HA -0.015 4.445 4.460 0.001 0.000 0.277 189 C C 2.773 177.790 174.990 0.044 0.000 1.262 189 C CA 1.271 60.334 59.018 0.076 0.000 1.718 189 C CB -1.167 26.654 27.740 0.134 0.000 2.031 189 C HN 0.724 nan 8.230 nan 0.000 0.480 190 R N 1.577 122.070 120.500 -0.012 0.000 2.105 190 R HA -0.120 4.220 4.340 0.001 0.000 0.239 190 R C 1.903 178.246 176.300 0.071 0.000 1.135 190 R CA 1.739 57.865 56.100 0.043 0.000 0.967 190 R CB -0.595 29.733 30.300 0.047 0.000 0.861 190 R HN 0.627 nan 8.270 nan 0.000 0.442 191 E N -0.585 119.637 120.200 0.036 0.000 2.047 191 E HA -0.144 4.206 4.350 0.001 0.000 0.191 191 E C 1.975 178.625 176.600 0.084 0.000 0.987 191 E CA 1.204 57.640 56.400 0.060 0.000 0.799 191 E CB -0.248 29.473 29.700 0.034 0.000 0.752 191 E HN 0.464 nan 8.360 nan 0.000 0.449 192 A N 1.137 124.004 122.820 0.078 0.000 1.908 192 A HA -0.192 4.128 4.320 0.001 0.000 0.218 192 A C 2.124 179.785 177.584 0.127 0.000 1.181 192 A CA 1.147 53.239 52.037 0.091 0.000 0.627 192 A CB -0.493 18.548 19.000 0.069 0.000 0.818 192 A HN 0.097 nan 8.150 nan 0.000 0.445 193 L N 0.240 121.543 121.223 0.133 0.000 1.994 193 L HA -0.174 4.167 4.340 0.001 0.000 0.208 193 L C 1.970 179.011 176.870 0.285 0.000 1.071 193 L CA 2.217 57.177 54.840 0.200 0.000 0.745 193 L CB -0.901 41.281 42.059 0.204 0.000 0.892 193 L HN 0.349 nan 8.230 nan 0.000 0.431 194 D N -0.700 119.827 120.400 0.212 0.000 2.117 194 D HA -0.136 4.504 4.640 0.001 0.000 0.197 194 D C 2.220 178.625 176.300 0.175 0.000 0.987 194 D CA 1.401 55.516 54.000 0.191 0.000 0.829 194 D CB -0.186 40.697 40.800 0.139 0.000 0.961 194 D HN 0.329 nan 8.370 nan 0.000 0.460 195 A N 0.099 123.014 122.820 0.157 0.000 1.908 195 A HA -0.235 4.085 4.320 0.001 0.000 0.218 195 A C 2.200 179.881 177.584 0.162 0.000 1.181 195 A CA 1.365 53.480 52.037 0.130 0.000 0.627 195 A CB -1.085 17.984 19.000 0.116 0.000 0.818 195 A HN 0.386 nan 8.150 nan 0.000 0.445 196 Y N 0.578 120.940 120.300 0.104 0.000 2.200 196 Y HA -0.147 4.403 4.550 0.001 0.000 0.290 196 Y C 2.761 178.799 175.900 0.229 0.000 1.137 196 Y CA 1.773 59.951 58.100 0.129 0.000 1.163 196 Y CB -0.159 38.331 38.460 0.049 0.000 0.988 196 Y HN 0.296 nan 8.280 nan 0.000 0.518 197 S N 0.114 115.989 115.700 0.292 0.000 2.399 197 S HA -0.185 4.286 4.470 0.001 0.000 0.231 197 S C 2.172 176.816 174.600 0.073 0.000 1.022 197 S CA 0.904 59.254 58.200 0.250 0.000 0.983 197 S CB -0.607 62.764 63.200 0.286 0.000 0.803 197 S HN 0.638 nan 8.310 nan 0.000 0.480 198 A N 1.710 124.561 122.820 0.051 0.000 1.933 198 A HA -0.074 4.247 4.320 0.001 0.000 0.218 198 A C 1.980 179.512 177.584 -0.088 0.000 1.175 198 A CA 1.159 53.194 52.037 -0.002 0.000 0.628 198 A CB -0.307 18.702 19.000 0.015 0.000 0.814 198 A HN 0.238 nan 8.150 nan 0.000 0.444 199 K N -0.518 119.785 120.400 -0.162 0.000 2.442 199 K HA -0.086 4.234 4.320 0.001 0.000 0.198 199 K C -0.381 175.806 176.600 -0.688 0.000 1.044 199 K CA 0.863 56.925 56.287 -0.375 0.000 0.948 199 K CB -0.264 31.980 32.500 -0.428 0.000 0.762 199 K HN 0.740 nan 8.250 nan 0.000 0.472 200 H N -1.007 117.951 119.070 -0.187 0.000 2.439 200 H HA 0.161 4.718 4.556 0.001 0.000 0.228 200 H C -2.047 173.231 175.328 -0.083 0.000 1.423 200 H CA -1.359 54.598 56.048 -0.153 0.000 1.386 200 H CB 1.259 30.882 29.762 -0.230 0.000 1.641 200 H HN -0.067 nan 8.280 nan 0.000 0.508 201 P HA -0.160 nan 4.420 nan 0.000 0.216 201 P C 0.681 177.982 177.300 0.000 0.000 1.150 201 P CA 1.312 64.406 63.100 -0.010 0.000 0.843 201 P CB 0.358 32.044 31.700 -0.025 0.000 0.787 202 N N -1.422 117.282 118.700 0.006 0.000 2.412 202 N HA 0.073 4.814 4.740 0.001 0.000 0.184 202 N C 1.214 176.721 175.510 -0.005 0.000 1.101 202 N CA 0.315 53.365 53.050 -0.001 0.000 0.881 202 N CB -0.311 38.176 38.487 0.000 0.000 0.969 202 N HN 0.095 nan 8.380 nan 0.000 0.459 203 G N 0.059 108.865 108.800 0.011 0.000 2.525 203 G HA2 0.134 4.094 3.960 0.001 0.000 0.276 203 G HA3 0.134 4.094 3.960 0.001 0.000 0.276 203 G C 0.181 175.035 174.900 -0.076 0.000 1.388 203 G CA -0.337 44.755 45.100 -0.012 0.000 1.050 203 G HN -0.059 nan 8.290 nan 0.000 0.520 204 K N -0.175 120.112 120.400 -0.188 0.000 2.109 204 K HA 0.348 4.668 4.320 0.001 0.000 0.243 204 K C 0.194 176.424 176.600 -0.617 0.000 1.006 204 K CA -0.660 55.408 56.287 -0.364 0.000 0.917 204 K CB 0.878 33.127 32.500 -0.417 0.000 1.081 204 K HN 0.254 nan 8.250 nan 0.000 0.468 205 K N 0.782 120.894 120.400 -0.480 0.000 2.107 205 K HA 0.378 4.699 4.320 0.001 0.000 0.251 205 K C 0.027 176.205 176.600 -0.702 0.000 1.012 205 K CA -0.196 55.860 56.287 -0.386 0.000 0.920 205 K CB 0.273 32.702 32.500 -0.117 0.000 1.033 205 K HN 0.342 nan 8.250 nan 0.000 0.478 206 F N 0.502 120.539 119.950 0.145 0.000 2.556 206 F HA 0.360 4.887 4.527 0.001 0.000 0.327 206 F C 0.118 175.995 175.800 0.129 0.000 1.059 206 F CA -1.217 56.877 58.000 0.156 0.000 0.953 206 F CB 1.115 40.221 39.000 0.177 0.000 1.227 206 F HN -0.054 nan 8.300 nan 0.000 0.478 207 L N 2.640 124.047 121.223 0.307 0.000 2.360 207 L HA 0.551 4.891 4.340 0.001 0.000 0.271 207 L C -0.759 176.167 176.870 0.093 0.000 1.057 207 L CA -0.798 54.142 54.840 0.167 0.000 0.803 207 L CB 1.407 43.571 42.059 0.175 0.000 1.207 207 L HN 0.471 nan 8.230 nan 0.000 0.445 208 L N 1.354 122.570 121.223 -0.012 0.000 2.438 208 L HA 0.707 5.048 4.340 0.001 0.000 0.270 208 L C -0.465 176.271 176.870 -0.223 0.000 0.972 208 L CA 0.364 55.172 54.840 -0.054 0.000 0.831 208 L CB 2.103 44.155 42.059 -0.012 0.000 1.273 208 L HN 0.665 nan 8.230 nan 0.000 0.405 209 T N 5.327 119.727 114.554 -0.256 0.000 2.864 209 T HA 0.788 5.138 4.350 0.001 0.000 0.299 209 T C -1.079 173.493 174.700 -0.214 0.000 1.166 209 T CA -0.283 61.557 62.100 -0.433 0.000 1.007 209 T CB 1.799 70.246 68.868 -0.703 0.000 1.219 209 T HN 0.662 nan 8.240 nan 0.000 0.506 210 I N -1.226 119.230 120.570 -0.190 0.000 3.095 210 I HA 0.954 5.124 4.170 0.001 0.000 0.310 210 I C -0.868 175.336 176.117 0.146 0.000 1.196 210 I CA -1.617 59.694 61.300 0.020 0.000 0.985 210 I CB 1.961 39.963 38.000 0.004 0.000 1.250 210 I HN 0.697 nan 8.210 nan 0.000 0.446 211 A N 2.381 125.363 122.820 0.271 0.000 2.290 211 A HA 0.796 5.116 4.320 0.001 0.000 0.310 211 A C -0.061 177.722 177.584 0.333 0.000 1.202 211 A CA -0.250 51.981 52.037 0.324 0.000 0.837 211 A CB 0.519 19.739 19.000 0.368 0.000 1.139 211 A HN 0.909 nan 8.150 nan 0.000 0.509 212 S N 2.544 118.464 115.700 0.367 0.000 2.566 212 S HA 0.815 5.285 4.470 0.001 0.000 0.298 212 S C -3.053 171.789 174.600 0.404 0.000 1.083 212 S CA -1.664 56.821 58.200 0.475 0.000 0.978 212 S CB 1.841 65.472 63.200 0.719 0.000 1.073 212 S HN 0.540 nan 8.310 nan 0.000 0.491 213 P HA 0.270 nan 4.420 nan 0.000 0.276 213 P C 0.096 177.596 177.300 0.335 0.000 1.230 213 P CA -0.330 62.964 63.100 0.323 0.000 0.776 213 P CB 1.160 32.914 31.700 0.089 0.000 0.888 214 A N 3.192 126.120 122.820 0.180 0.000 2.220 214 A HA 0.297 4.617 4.320 0.001 0.000 0.211 214 A C 1.310 179.009 177.584 0.192 0.000 1.176 214 A CA 0.440 52.623 52.037 0.242 0.000 0.834 214 A CB -0.514 18.633 19.000 0.244 0.000 0.868 214 A HN 0.612 nan 8.150 nan 0.000 0.488 215 G N 0.574 109.314 108.800 -0.100 0.000 2.349 215 G HA2 0.442 4.403 3.960 0.001 0.000 0.281 215 G HA3 0.442 4.403 3.960 0.001 0.000 0.281 215 G C -1.555 173.037 174.900 -0.513 0.000 1.182 215 G CA -0.974 43.960 45.100 -0.277 0.000 0.899 215 G HN 0.032 nan 8.290 nan 0.000 0.455 216 P HA -0.203 nan 4.420 nan 0.000 0.216 216 P C 1.888 178.801 177.300 -0.646 0.000 1.157 216 P CA 1.007 63.409 63.100 -1.164 0.000 0.880 216 P CB 0.308 31.713 31.700 -0.492 0.000 0.791 217 Q N -0.867 118.742 119.800 -0.319 0.000 2.297 217 Q HA -0.146 4.194 4.340 0.001 0.000 0.208 217 Q C 1.629 177.498 176.000 -0.218 0.000 0.981 217 Q CA 1.416 57.096 55.803 -0.205 0.000 0.876 217 Q CB -1.100 27.573 28.738 -0.110 0.000 0.921 217 Q HN 0.538 nan 8.270 nan 0.000 0.446 218 N N -0.787 117.732 118.700 -0.301 0.000 2.333 218 N HA -0.070 4.670 4.740 0.001 0.000 0.183 218 N C 1.754 177.203 175.510 -0.103 0.000 1.030 218 N CA 0.739 53.633 53.050 -0.258 0.000 0.867 218 N CB -0.160 38.013 38.487 -0.523 0.000 1.027 218 N HN 0.398 nan 8.380 nan 0.000 0.435 219 Y N 0.201 120.465 120.300 -0.060 0.000 2.352 219 Y HA 0.176 4.726 4.550 0.001 0.000 0.292 219 Y C 1.429 177.278 175.900 -0.084 0.000 1.136 219 Y CA 0.411 58.493 58.100 -0.030 0.000 1.227 219 Y CB -0.353 38.122 38.460 0.024 0.000 0.991 219 Y HN -0.046 nan 8.280 nan 0.000 0.545 220 N N 1.657 120.388 118.700 0.051 0.000 2.520 220 N HA -0.110 4.630 4.740 0.001 0.000 0.185 220 N C 1.100 176.614 175.510 0.005 0.000 1.068 220 N CA 1.435 54.515 53.050 0.050 0.000 0.911 220 N CB -0.162 38.298 38.487 -0.045 0.000 0.961 220 N HN 0.748 nan 8.380 nan 0.000 0.446 221 K N -0.317 120.077 120.400 -0.010 0.000 2.374 221 K HA 0.184 4.504 4.320 0.001 0.000 0.196 221 K C 0.334 176.933 176.600 -0.002 0.000 1.023 221 K CA -0.039 56.239 56.287 -0.014 0.000 1.103 221 K CB 0.365 32.845 32.500 -0.033 0.000 0.848 221 K HN -0.018 nan 8.250 nan 0.000 0.528 222 L N 1.447 122.684 121.223 0.023 0.000 2.375 222 L HA 0.309 4.649 4.340 0.001 0.000 0.268 222 L C -0.194 176.686 176.870 0.017 0.000 1.058 222 L CA -1.080 53.783 54.840 0.039 0.000 0.803 222 L CB 1.242 43.364 42.059 0.105 0.000 1.212 222 L HN -0.082 nan 8.230 nan 0.000 0.451 223 K N 2.026 122.442 120.400 0.026 0.000 2.222 223 K HA 0.255 4.575 4.320 0.001 0.000 0.243 223 K C 0.870 177.495 176.600 0.042 0.000 1.160 223 K CA -0.036 56.260 56.287 0.015 0.000 1.090 223 K CB 0.221 32.732 32.500 0.018 0.000 1.694 223 K HN 0.492 nan 8.250 nan 0.000 0.361 224 L N 0.528 121.750 121.223 -0.002 0.000 1.989 224 L HA -0.281 4.060 4.340 0.001 0.000 0.211 224 L C 2.276 179.182 176.870 0.060 0.000 1.071 224 L CA 1.739 56.579 54.840 0.001 0.000 0.749 224 L CB -0.538 41.309 42.059 -0.354 0.000 0.890 224 L HN 0.610 nan 8.230 nan 0.000 0.431 225 A N -0.747 122.058 122.820 -0.026 0.000 1.933 225 A HA -0.202 4.119 4.320 0.001 0.000 0.218 225 A C 2.244 179.834 177.584 0.011 0.000 1.175 225 A CA 1.472 53.503 52.037 -0.011 0.000 0.628 225 A CB -0.384 18.592 19.000 -0.040 0.000 0.814 225 A HN 0.345 nan 8.150 nan 0.000 0.444 226 E N -0.217 119.988 120.200 0.008 0.000 2.031 226 E HA -0.185 4.165 4.350 0.001 0.000 0.193 226 E C 2.089 178.670 176.600 -0.031 0.000 0.994 226 E CA 1.544 57.934 56.400 -0.017 0.000 0.800 226 E CB -0.422 29.293 29.700 0.024 0.000 0.752 226 E HN 0.706 nan 8.360 nan 0.000 0.447 227 M N 0.386 120.031 119.600 0.076 0.000 2.108 227 M HA -0.210 4.270 4.480 0.001 0.000 0.261 227 M C 1.975 178.312 176.300 0.062 0.000 1.066 227 M CA 1.747 57.090 55.300 0.073 0.000 1.107 227 M CB -0.305 32.305 32.600 0.017 0.000 1.356 227 M HN -0.027 nan 8.290 nan 0.000 0.406 228 D N 0.483 121.056 120.400 0.289 0.000 2.158 228 D HA -0.178 4.462 4.640 0.001 0.000 0.197 228 D C 1.651 177.993 176.300 0.069 0.000 0.995 228 D CA 1.430 55.654 54.000 0.373 0.000 0.846 228 D CB 0.080 41.121 40.800 0.402 0.000 0.941 228 D HN 0.283 nan 8.370 nan 0.000 0.456 229 K N -1.055 119.260 120.400 -0.141 0.000 2.160 229 K HA -0.192 4.129 4.320 0.001 0.000 0.206 229 K C 1.689 178.106 176.600 -0.306 0.000 1.047 229 K CA 1.280 57.383 56.287 -0.306 0.000 0.930 229 K CB -0.276 31.866 32.500 -0.598 0.000 0.720 229 K HN 0.435 nan 8.250 nan 0.000 0.450 230 Y N 0.027 120.312 120.300 -0.025 0.000 2.500 230 Y HA 0.083 4.633 4.550 0.001 0.000 0.270 230 Y C 0.393 176.242 175.900 -0.084 0.000 1.134 230 Y CA -0.704 57.363 58.100 -0.054 0.000 1.293 230 Y CB 0.491 38.896 38.460 -0.092 0.000 1.063 230 Y HN -0.109 nan 8.280 nan 0.000 0.534 231 L N 0.440 121.660 121.223 -0.004 0.000 2.334 231 L HA 0.169 4.509 4.340 0.001 0.000 0.272 231 L C 0.852 177.708 176.870 -0.023 0.000 1.020 231 L CA -0.473 54.298 54.840 -0.114 0.000 0.812 231 L CB 1.099 42.911 42.059 -0.410 0.000 1.264 231 L HN 0.141 nan 8.230 nan 0.000 0.439 232 D N 1.439 121.804 120.400 -0.058 0.000 2.162 232 D HA 0.025 4.666 4.640 0.001 0.000 0.203 232 D C -0.151 176.291 176.300 0.237 0.000 0.967 232 D CA 1.507 55.553 54.000 0.078 0.000 0.840 232 D CB 0.538 41.374 40.800 0.059 0.000 0.972 232 D HN 0.428 nan 8.370 nan 0.000 0.482 233 F N -2.565 117.395 119.950 0.016 0.000 2.807 233 F HA 0.470 4.998 4.527 0.001 0.000 0.316 233 F C -2.220 173.606 175.800 0.044 0.000 1.162 233 F CA -1.667 56.403 58.000 0.116 0.000 0.910 233 F CB 0.431 39.482 39.000 0.086 0.000 1.314 233 F HN -0.336 nan 8.300 nan 0.000 0.454 234 W N 2.067 123.550 121.300 0.305 0.000 2.361 234 W HA 0.516 5.176 4.660 0.001 0.000 0.314 234 W C -0.678 175.981 176.519 0.234 0.000 1.041 234 W CA -0.556 56.911 57.345 0.203 0.000 1.241 234 W CB 1.480 31.042 29.460 0.169 0.000 1.279 234 W HN 0.299 nan 8.180 nan 0.000 0.436 235 N N 4.036 122.982 118.700 0.410 0.000 2.469 235 N HA 0.155 4.895 4.740 0.001 0.000 0.239 235 N C -0.943 174.720 175.510 0.256 0.000 1.053 235 N CA -0.472 52.778 53.050 0.333 0.000 0.937 235 N CB 1.193 39.887 38.487 0.346 0.000 1.163 235 N HN 0.363 nan 8.380 nan 0.000 0.509 236 L N 2.846 124.150 121.223 0.135 0.000 2.369 236 L HA 0.243 4.584 4.340 0.001 0.000 0.279 236 L C 0.529 177.368 176.870 -0.053 0.000 1.108 236 L CA 0.163 55.007 54.840 0.006 0.000 0.852 236 L CB 0.313 42.263 42.059 -0.182 0.000 1.169 236 L HN 0.425 nan 8.230 nan 0.000 0.452 237 M N 6.270 125.803 119.600 -0.111 0.000 3.442 237 M HA 0.163 4.644 4.480 0.001 0.000 0.232 237 M C 0.686 176.592 176.300 -0.658 0.000 1.508 237 M CA 0.016 54.996 55.300 -0.534 0.000 1.647 237 M CB -0.043 32.321 32.600 -0.393 0.000 1.126 237 M HN 0.797 nan 8.290 nan 0.000 0.557 238 A N 3.683 126.215 122.820 -0.481 0.000 3.077 238 A HA 0.393 4.713 4.320 0.001 0.000 0.255 238 A C -0.712 176.523 177.584 -0.582 0.000 1.728 238 A CA -0.166 51.714 52.037 -0.261 0.000 1.383 238 A CB -0.927 18.031 19.000 -0.069 0.000 1.097 238 A HN 0.756 nan 8.150 nan 0.000 0.634 239 Y N -4.603 115.339 120.300 -0.597 0.000 2.788 239 Y HA 0.513 5.064 4.550 0.001 0.000 0.335 239 Y C -0.272 175.397 175.900 -0.385 0.000 1.287 239 Y CA -1.714 55.981 58.100 -0.675 0.000 1.068 239 Y CB 0.183 38.479 38.460 -0.273 0.000 1.340 239 Y HN 0.180 nan 8.280 nan 0.000 0.449 240 D N -0.151 120.343 120.400 0.156 0.000 2.870 240 D HA -0.174 4.467 4.640 0.001 0.000 0.228 240 D C 0.245 176.792 176.300 0.412 0.000 1.147 240 D CA 0.985 55.196 54.000 0.352 0.000 0.757 240 D CB -1.158 39.830 40.800 0.313 0.000 1.091 240 D HN 0.508 nan 8.370 nan 0.000 0.429 241 F N 0.101 120.199 119.950 0.247 0.000 2.451 241 F HA 0.024 4.552 4.527 0.001 0.000 0.299 241 F C 1.736 177.823 175.800 0.478 0.000 1.101 241 F CA 0.757 58.899 58.000 0.238 0.000 1.436 241 F CB -0.335 38.855 39.000 0.316 0.000 1.074 241 F HN 0.029 nan 8.300 nan 0.000 0.553 242 S N -2.127 113.924 115.700 0.586 0.000 2.638 242 S HA 0.900 5.371 4.470 0.001 0.000 0.274 242 S C -0.256 174.298 174.600 -0.076 0.000 1.157 242 S CA -0.321 58.092 58.200 0.355 0.000 0.826 242 S CB 2.290 65.636 63.200 0.244 0.000 1.139 242 S HN 0.341 nan 8.310 nan 0.000 0.474 243 G N 0.365 108.719 108.800 -0.743 0.000 2.348 243 G HA2 0.424 4.385 3.960 0.001 0.000 0.296 243 G HA3 0.424 4.385 3.960 0.001 0.000 0.296 243 G C 0.451 174.783 174.900 -0.947 0.000 1.258 243 G CA 0.111 44.415 45.100 -1.326 0.000 0.868 243 G HN 1.427 nan 8.290 nan 0.000 0.488 244 S N -1.005 114.266 115.700 -0.715 0.000 2.419 244 S HA -0.154 4.316 4.470 0.001 0.000 0.235 244 S C 2.007 176.707 174.600 0.167 0.000 1.019 244 S CA 2.201 60.373 58.200 -0.047 0.000 0.982 244 S CB -0.758 62.465 63.200 0.038 0.000 0.789 244 S HN 1.113 nan 8.310 nan 0.000 0.490 245 W N 1.947 123.407 121.300 0.267 0.000 2.525 245 W HA 0.323 4.983 4.660 0.001 0.000 0.259 245 W C 0.085 176.764 176.519 0.266 0.000 1.253 245 W CA -0.010 57.471 57.345 0.227 0.000 1.262 245 W CB -0.619 28.949 29.460 0.181 0.000 1.122 245 W HN 0.019 nan 8.180 nan 0.000 0.607 246 D N 0.996 121.504 120.400 0.179 0.000 2.466 246 D HA 0.091 4.731 4.640 0.001 0.000 0.262 246 D C 1.279 177.739 176.300 0.267 0.000 1.177 246 D CA -0.249 53.924 54.000 0.289 0.000 1.035 246 D CB 1.056 41.996 40.800 0.233 0.000 1.105 246 D HN -0.137 nan 8.370 nan 0.000 0.551 247 K N -0.509 119.977 120.400 0.145 0.000 2.370 247 K HA 0.205 4.525 4.320 0.001 0.000 0.194 247 K C 0.126 176.722 176.600 -0.007 0.000 1.070 247 K CA 0.090 56.326 56.287 -0.085 0.000 0.998 247 K CB 0.925 33.395 32.500 -0.051 0.000 0.911 247 K HN 0.086 nan 8.250 nan 0.000 0.533 248 V N 2.558 122.596 119.914 0.206 0.000 2.628 248 V HA 0.167 4.288 4.120 0.001 0.000 0.306 248 V C -0.195 175.882 176.094 -0.029 0.000 1.045 248 V CA -0.987 61.400 62.300 0.144 0.000 0.905 248 V CB 2.009 33.832 31.823 0.001 0.000 0.997 248 V HN 0.266 nan 8.190 nan 0.000 0.436 249 S N 3.094 118.575 115.700 -0.366 0.000 2.533 249 S HA 0.656 5.127 4.470 0.001 0.000 0.282 249 S C 0.120 174.202 174.600 -0.864 0.000 1.304 249 S CA 0.011 57.415 58.200 -1.328 0.000 1.063 249 S CB 1.074 63.609 63.200 -1.108 0.000 0.881 249 S HN 1.249 nan 8.310 nan 0.000 0.493 250 G N 1.105 109.392 108.800 -0.855 0.000 2.680 250 G HA2 0.537 4.498 3.960 0.001 0.000 0.290 250 G HA3 0.537 4.498 3.960 0.001 0.000 0.290 250 G C -1.547 173.215 174.900 -0.230 0.000 1.355 250 G CA -1.060 43.811 45.100 -0.381 0.000 0.903 250 G HN 0.838 nan 8.290 nan 0.000 0.474 251 H N 0.330 119.401 119.070 0.000 0.000 2.929 251 H HA 0.197 4.753 4.556 0.001 0.000 0.317 251 H C 1.467 176.927 175.328 0.219 0.000 1.031 251 H CA 0.291 56.399 56.048 0.100 0.000 1.466 251 H CB 1.484 31.319 29.762 0.122 0.000 1.482 251 H HN 0.524 nan 8.280 nan 0.000 0.561 252 M N 1.166 120.941 119.600 0.292 0.000 2.502 252 M HA 0.121 4.602 4.480 0.001 0.000 0.243 252 M C 0.384 176.626 176.300 -0.096 0.000 1.130 252 M CA 0.740 56.168 55.300 0.214 0.000 1.055 252 M CB 0.732 33.438 32.600 0.177 0.000 1.457 252 M HN 0.348 nan 8.290 nan 0.000 0.488 253 S N -0.950 114.695 115.700 -0.091 0.000 3.078 253 S HA 0.229 4.699 4.470 0.001 0.000 0.248 253 S C -0.503 174.084 174.600 -0.021 0.000 0.857 253 S CA -0.938 57.032 58.200 -0.384 0.000 1.139 253 S CB -1.278 61.774 63.200 -0.247 0.000 1.186 253 S HN 0.618 nan 8.310 nan 0.000 0.567 254 N N 1.298 120.126 118.700 0.213 0.000 2.416 254 N HA 0.129 4.870 4.740 0.001 0.000 0.246 254 N C 1.084 176.627 175.510 0.055 0.000 1.260 254 N CA -0.247 52.855 53.050 0.087 0.000 0.897 254 N CB 0.884 39.391 38.487 0.033 0.000 1.110 254 N HN 0.030 nan 8.380 nan 0.000 0.439 255 V N 0.364 120.162 119.914 -0.192 0.000 2.331 255 V HA 0.051 4.171 4.120 0.001 0.000 0.242 255 V C 0.494 176.254 176.094 -0.557 0.000 1.034 255 V CA 1.194 63.162 62.300 -0.554 0.000 1.027 255 V CB -0.634 30.567 31.823 -1.037 0.000 0.667 255 V HN 0.538 nan 8.190 nan 0.000 0.457 256 F N 0.929 120.825 119.950 -0.090 0.000 2.507 256 F HA 0.548 5.075 4.527 0.001 0.000 0.327 256 F C -2.172 173.608 175.800 -0.033 0.000 1.068 256 F CA -2.847 55.123 58.000 -0.050 0.000 0.965 256 F CB 1.010 39.990 39.000 -0.033 0.000 1.192 256 F HN -0.081 nan 8.300 nan 0.000 0.476 257 P HA 0.008 nan 4.420 nan 0.000 0.272 257 P C -0.727 176.620 177.300 0.078 0.000 1.230 257 P CA -0.265 62.886 63.100 0.084 0.000 0.788 257 P CB 1.388 33.117 31.700 0.048 0.000 0.949 258 S N 0.407 116.140 115.700 0.056 0.000 2.475 258 S HA 0.240 4.710 4.470 0.001 0.000 0.281 258 S C 1.181 175.796 174.600 0.025 0.000 1.198 258 S CA -0.344 57.884 58.200 0.046 0.000 1.063 258 S CB -0.187 63.054 63.200 0.068 0.000 0.972 258 S HN 0.392 nan 8.310 nan 0.000 0.486 259 T N 3.517 118.079 114.554 0.013 0.000 2.851 259 T HA -0.070 4.280 4.350 0.001 0.000 0.262 259 T C 2.129 176.830 174.700 0.001 0.000 1.043 259 T CA 1.665 63.766 62.100 0.002 0.000 1.140 259 T CB -0.521 68.343 68.868 -0.006 0.000 0.872 259 T HN 0.869 nan 8.240 nan 0.000 0.446 260 T N 0.190 114.748 114.554 0.006 0.000 2.770 260 T HA 0.042 4.393 4.350 0.001 0.000 0.263 260 T C 1.142 175.845 174.700 0.004 0.000 1.039 260 T CA 0.741 62.843 62.100 0.004 0.000 1.142 260 T CB -0.101 68.771 68.868 0.007 0.000 0.868 260 T HN 0.210 nan 8.240 nan 0.000 0.435 261 K N 2.743 123.152 120.400 0.014 0.000 2.499 261 K HA 0.285 4.605 4.320 0.001 0.000 0.215 261 K C -2.069 174.535 176.600 0.008 0.000 1.041 261 K CA -2.359 53.932 56.287 0.006 0.000 1.031 261 K CB 1.478 33.983 32.500 0.009 0.000 1.479 261 K HN 0.069 nan 8.250 nan 0.000 0.518 262 P HA -0.207 nan 4.420 nan 0.000 0.218 262 P C 0.686 177.970 177.300 -0.027 0.000 1.149 262 P CA 1.162 64.254 63.100 -0.013 0.000 0.817 262 P CB 0.286 31.971 31.700 -0.025 0.000 0.785 263 E N 1.149 121.327 120.200 -0.037 0.000 2.265 263 E HA -0.131 4.220 4.350 0.001 0.000 0.196 263 E C 1.707 178.269 176.600 -0.064 0.000 0.996 263 E CA 1.630 57.998 56.400 -0.053 0.000 0.832 263 E CB -1.252 28.414 29.700 -0.058 0.000 0.756 263 E HN 0.383 nan 8.360 nan 0.000 0.491 264 S N 0.613 116.284 115.700 -0.048 0.000 2.562 264 S HA -0.009 4.461 4.470 0.001 0.000 0.221 264 S C 1.047 175.690 174.600 0.072 0.000 0.975 264 S CA 0.466 58.619 58.200 -0.079 0.000 0.918 264 S CB -0.411 62.729 63.200 -0.099 0.000 0.772 264 S HN 0.282 nan 8.310 nan 0.000 0.531 265 T N -0.128 114.477 114.554 0.085 0.000 3.327 265 T HA 0.441 4.792 4.350 0.001 0.000 0.373 265 T C -1.722 172.970 174.700 -0.012 0.000 1.589 265 T CA -1.519 60.652 62.100 0.119 0.000 1.497 265 T CB 1.327 70.264 68.868 0.116 0.000 1.032 265 T HN 0.016 nan 8.240 nan 0.000 0.640 266 P HA -0.061 nan 4.420 nan 0.000 0.217 266 P C -0.148 176.744 177.300 -0.679 0.000 1.148 266 P CA 0.948 63.861 63.100 -0.312 0.000 0.828 266 P CB 0.061 31.655 31.700 -0.175 0.000 0.783 267 F N -1.030 118.808 119.950 -0.187 0.000 2.790 267 F HA 0.508 5.035 4.527 0.001 0.000 0.337 267 F C 0.252 175.758 175.800 -0.491 0.000 1.163 267 F CA -0.548 57.162 58.000 -0.484 0.000 0.997 267 F CB 1.463 39.833 39.000 -1.049 0.000 1.437 267 F HN -0.252 nan 8.300 nan 0.000 0.512 268 S N -1.465 114.002 115.700 -0.388 0.000 2.543 268 S HA 0.317 4.787 4.470 0.001 0.000 0.274 268 S C -0.058 174.455 174.600 -0.145 0.000 1.149 268 S CA -0.130 57.959 58.200 -0.184 0.000 0.866 268 S CB 1.126 64.290 63.200 -0.060 0.000 1.111 268 S HN 0.812 nan 8.310 nan 0.000 0.457 269 S N 0.690 116.410 115.700 0.033 0.000 2.406 269 S HA -0.129 4.342 4.470 0.001 0.000 0.228 269 S C 1.255 175.799 174.600 -0.094 0.000 1.020 269 S CA 1.590 59.807 58.200 0.028 0.000 0.965 269 S CB -0.829 62.352 63.200 -0.033 0.000 0.798 269 S HN 0.831 nan 8.310 nan 0.000 0.488 270 D N 1.868 122.148 120.400 -0.201 0.000 2.144 270 D HA -0.147 4.493 4.640 0.001 0.000 0.199 270 D C 1.918 178.249 176.300 0.050 0.000 0.984 270 D CA 1.425 55.381 54.000 -0.073 0.000 0.834 270 D CB -0.267 40.466 40.800 -0.112 0.000 0.955 270 D HN 0.396 nan 8.370 nan 0.000 0.465 271 K N 0.405 120.832 120.400 0.045 0.000 2.032 271 K HA -0.056 4.264 4.320 0.001 0.000 0.209 271 K C 1.875 178.555 176.600 0.133 0.000 1.048 271 K CA 1.711 58.056 56.287 0.096 0.000 0.927 271 K CB -0.790 31.764 32.500 0.091 0.000 0.712 271 K HN 0.126 nan 8.250 nan 0.000 0.441 272 A N 0.044 122.940 122.820 0.126 0.000 1.877 272 A HA -0.102 4.219 4.320 0.001 0.000 0.216 272 A C 2.365 179.913 177.584 -0.061 0.000 1.186 272 A CA 1.920 53.995 52.037 0.064 0.000 0.620 272 A CB -0.865 18.174 19.000 0.065 0.000 0.822 272 A HN 0.134 nan 8.150 nan 0.000 0.443 273 V N 0.218 120.099 119.914 -0.056 0.000 2.295 273 V HA -0.285 3.835 4.120 0.001 0.000 0.246 273 V C 2.477 178.575 176.094 0.006 0.000 1.049 273 V CA 2.384 64.650 62.300 -0.058 0.000 1.024 273 V CB -0.718 31.138 31.823 0.055 0.000 0.648 273 V HN 0.531 nan 8.190 nan 0.000 0.447 274 K N -0.294 120.131 120.400 0.042 0.000 2.026 274 K HA -0.208 4.112 4.320 0.001 0.000 0.208 274 K C 1.964 178.572 176.600 0.013 0.000 1.048 274 K CA 1.810 58.121 56.287 0.040 0.000 0.929 274 K CB -0.337 32.205 32.500 0.069 0.000 0.713 274 K HN 0.410 nan 8.250 nan 0.000 0.439 275 D N -0.171 120.233 120.400 0.006 0.000 2.144 275 D HA -0.136 4.504 4.640 0.001 0.000 0.199 275 D C 1.775 177.979 176.300 -0.160 0.000 0.984 275 D CA 1.088 55.055 54.000 -0.055 0.000 0.834 275 D CB -0.165 40.608 40.800 -0.045 0.000 0.955 275 D HN 0.162 nan 8.370 nan 0.000 0.465 276 Y N 0.730 120.813 120.300 -0.362 0.000 2.145 276 Y HA -0.086 4.465 4.550 0.001 0.000 0.286 276 Y C 2.398 178.129 175.900 -0.281 0.000 1.145 276 Y CA 0.710 58.571 58.100 -0.397 0.000 1.148 276 Y CB -0.411 37.780 38.460 -0.449 0.000 0.981 276 Y HN -0.015 nan 8.280 nan 0.000 0.507 277 I N -0.312 120.234 120.570 -0.040 0.000 2.226 277 I HA -0.317 3.854 4.170 0.001 0.000 0.245 277 I C 2.316 178.393 176.117 -0.067 0.000 1.100 277 I CA 1.387 62.654 61.300 -0.056 0.000 1.374 277 I CB -0.338 37.643 38.000 -0.032 0.000 1.057 277 I HN 0.142 nan 8.210 nan 0.000 0.413 278 K N 0.748 121.112 120.400 -0.061 0.000 2.147 278 K HA -0.136 4.185 4.320 0.001 0.000 0.205 278 K C 2.014 178.566 176.600 -0.080 0.000 1.049 278 K CA 1.465 57.719 56.287 -0.055 0.000 0.936 278 K CB -0.185 32.293 32.500 -0.038 0.000 0.722 278 K HN 0.310 nan 8.250 nan 0.000 0.446 279 A N 0.137 122.878 122.820 -0.131 0.000 2.209 279 A HA 0.090 4.410 4.320 0.001 0.000 0.212 279 A C 1.344 178.847 177.584 -0.134 0.000 1.158 279 A CA 1.205 53.150 52.037 -0.154 0.000 0.742 279 A CB -0.202 18.641 19.000 -0.261 0.000 0.790 279 A HN 0.456 nan 8.150 nan 0.000 0.472 280 G N -2.234 106.496 108.800 -0.116 0.000 2.168 280 G HA2 -0.146 3.814 3.960 0.001 0.000 0.197 280 G HA3 -0.146 3.814 3.960 0.001 0.000 0.197 280 G C 0.038 174.880 174.900 -0.096 0.000 0.997 280 G CA -0.062 44.987 45.100 -0.086 0.000 0.658 280 G HN 0.710 nan 8.290 nan 0.000 0.513 281 V N 2.146 121.966 119.914 -0.157 0.000 2.461 281 V HA 0.418 4.538 4.120 0.001 0.000 0.275 281 V C -1.559 174.476 176.094 -0.098 0.000 1.047 281 V CA -1.468 60.726 62.300 -0.177 0.000 0.955 281 V CB 1.327 32.904 31.823 -0.410 0.000 0.988 281 V HN 0.123 nan 8.190 nan 0.000 0.471 282 P HA 0.105 nan 4.420 nan 0.000 0.264 282 P C 0.633 177.926 177.300 -0.011 0.000 1.193 282 P CA 0.116 63.210 63.100 -0.010 0.000 0.763 282 P CB 0.838 32.554 31.700 0.027 0.000 0.810 283 A N 4.713 127.523 122.820 -0.016 0.000 1.892 283 A HA -0.253 4.068 4.320 0.001 0.000 0.218 283 A C 1.749 179.342 177.584 0.015 0.000 1.188 283 A CA 2.090 54.118 52.037 -0.015 0.000 0.631 283 A CB -1.481 17.506 19.000 -0.023 0.000 0.822 283 A HN 0.773 nan 8.150 nan 0.000 0.447 284 N N -1.035 117.679 118.700 0.023 0.000 2.573 284 N HA -0.102 4.638 4.740 0.001 0.000 0.187 284 N C 1.050 176.606 175.510 0.077 0.000 1.107 284 N CA 0.898 53.971 53.050 0.038 0.000 0.918 284 N CB -0.130 38.361 38.487 0.007 0.000 0.966 284 N HN 0.478 nan 8.380 nan 0.000 0.448 285 K N 0.375 120.845 120.400 0.116 0.000 2.358 285 K HA 0.297 4.617 4.320 0.001 0.000 0.197 285 K C -0.116 176.658 176.600 0.290 0.000 1.025 285 K CA -0.008 56.421 56.287 0.237 0.000 1.104 285 K CB 0.630 33.321 32.500 0.318 0.000 0.855 285 K HN 0.234 nan 8.250 nan 0.000 0.531 286 I N 1.615 122.271 120.570 0.143 0.000 2.354 286 I HA 0.180 4.350 4.170 0.001 0.000 0.292 286 I C -0.462 175.705 176.117 0.084 0.000 0.989 286 I CA -1.033 60.332 61.300 0.107 0.000 1.188 286 I CB 1.815 39.783 38.000 -0.054 0.000 1.342 286 I HN -0.313 nan 8.210 nan 0.000 0.457 287 V N 6.864 126.847 119.914 0.116 0.000 2.398 287 V HA 0.265 4.386 4.120 0.001 0.000 0.286 287 V C 0.104 176.205 176.094 0.012 0.000 1.026 287 V CA -0.695 61.632 62.300 0.044 0.000 0.868 287 V CB 2.082 33.937 31.823 0.053 0.000 0.982 287 V HN 0.508 nan 8.190 nan 0.000 0.443 288 L N 5.119 126.310 121.223 -0.053 0.000 2.325 288 L HA 0.459 4.799 4.340 0.001 0.000 0.284 288 L C 0.855 177.654 176.870 -0.119 0.000 1.089 288 L CA 0.282 55.075 54.840 -0.078 0.000 0.836 288 L CB 0.528 42.543 42.059 -0.073 0.000 1.184 288 L HN 0.829 nan 8.230 nan 0.000 0.444 289 G N 6.203 114.987 108.800 -0.027 0.000 2.378 289 G HA2 0.408 4.368 3.960 0.001 0.000 0.255 289 G HA3 0.408 4.368 3.960 0.001 0.000 0.255 289 G C -0.370 174.611 174.900 0.136 0.000 1.270 289 G CA -0.459 44.709 45.100 0.115 0.000 0.876 289 G HN 0.670 nan 8.290 nan 0.000 0.521 290 M N 3.860 123.502 119.600 0.071 0.000 2.464 290 M HA 0.329 4.809 4.480 0.001 0.000 0.308 290 M C -2.439 173.900 176.300 0.066 0.000 1.127 290 M CA -2.005 53.307 55.300 0.020 0.000 0.913 290 M CB 3.432 35.904 32.600 -0.214 0.000 1.689 290 M HN 0.292 nan 8.290 nan 0.000 0.445 291 P HA 0.190 nan 4.420 nan 0.000 0.280 291 P C -0.669 176.575 177.300 -0.093 0.000 1.244 291 P CA -0.162 62.708 63.100 -0.384 0.000 0.784 291 P CB 0.890 32.087 31.700 -0.839 0.000 0.913 292 L N 3.876 125.173 121.223 0.124 0.000 2.984 292 L HA 0.253 4.593 4.340 0.001 0.000 0.246 292 L C -0.144 176.918 176.870 0.320 0.000 1.268 292 L CA -0.340 54.617 54.840 0.194 0.000 1.054 292 L CB -0.606 41.576 42.059 0.204 0.000 1.393 292 L HN 0.495 nan 8.230 nan 0.000 0.532 293 Y N -3.080 117.345 120.300 0.209 0.000 2.705 293 Y HA 0.845 5.396 4.550 0.001 0.000 0.332 293 Y C -0.309 175.741 175.900 0.250 0.000 1.221 293 Y CA -1.351 56.886 58.100 0.227 0.000 1.059 293 Y CB 0.964 39.541 38.460 0.195 0.000 1.298 293 Y HN -0.147 nan 8.280 nan 0.000 0.459 294 G N 0.824 109.843 108.800 0.364 0.000 2.563 294 G HA2 0.694 4.655 3.960 0.001 0.000 0.302 294 G HA3 0.694 4.655 3.960 0.001 0.000 0.302 294 G C -1.791 173.315 174.900 0.343 0.000 1.301 294 G CA -1.515 43.772 45.100 0.312 0.000 0.965 294 G HN 0.653 nan 8.290 nan 0.000 0.480 295 R N -0.045 120.565 120.500 0.182 0.000 2.514 295 R HA 0.679 5.019 4.340 0.001 0.000 0.301 295 R C -0.233 175.898 176.300 -0.282 0.000 0.962 295 R CA -0.519 55.554 56.100 -0.044 0.000 0.882 295 R CB 2.160 32.360 30.300 -0.167 0.000 1.143 295 R HN 0.635 nan 8.270 nan 0.000 0.452 296 A N 2.905 125.474 122.820 -0.419 0.000 2.320 296 A HA 0.780 5.100 4.320 0.001 0.000 0.334 296 A C -1.095 175.867 177.584 -1.036 0.000 1.147 296 A CA -0.470 51.233 52.037 -0.557 0.000 0.820 296 A CB 0.645 19.559 19.000 -0.143 0.000 1.218 296 A HN 0.599 nan 8.150 nan 0.000 0.482 297 F N 0.316 119.998 119.950 -0.448 0.000 2.557 297 F HA 0.617 5.145 4.527 0.001 0.000 0.316 297 F C 0.516 176.265 175.800 -0.084 0.000 1.141 297 F CA -0.300 57.459 58.000 -0.402 0.000 0.922 297 F CB 2.191 40.790 39.000 -0.669 0.000 1.194 297 F HN 0.758 nan 8.300 nan 0.000 0.443 298 A N 1.038 124.090 122.820 0.388 0.000 2.281 298 A HA 0.692 5.012 4.320 0.001 0.000 0.329 298 A C 0.310 178.128 177.584 0.391 0.000 1.122 298 A CA -0.665 51.654 52.037 0.471 0.000 0.850 298 A CB 0.440 19.710 19.000 0.450 0.000 1.207 298 A HN 0.966 nan 8.150 nan 0.000 0.495 299 S N 0.094 115.974 115.700 0.301 0.000 3.447 299 S HA -0.128 4.342 4.470 0.001 0.000 0.371 299 S C 0.169 174.911 174.600 0.237 0.000 0.951 299 S CA 1.181 59.513 58.200 0.221 0.000 1.269 299 S CB -1.820 61.479 63.200 0.166 0.000 0.919 299 S HN 1.133 nan 8.310 nan 0.000 0.516 300 T N 0.306 115.026 114.554 0.276 0.000 2.876 300 T HA 0.393 4.743 4.350 0.001 0.000 0.289 300 T C 0.486 175.337 174.700 0.252 0.000 1.014 300 T CA -0.958 61.292 62.100 0.250 0.000 0.986 300 T CB 1.653 70.667 68.868 0.243 0.000 1.021 300 T HN -0.012 nan 8.240 nan 0.000 0.458 301 D N 1.076 121.552 120.400 0.127 0.000 2.347 301 D HA 0.303 4.944 4.640 0.001 0.000 0.215 301 D C 1.210 177.417 176.300 -0.155 0.000 0.976 301 D CA 0.999 55.050 54.000 0.084 0.000 0.884 301 D CB 0.195 41.013 40.800 0.030 0.000 0.915 301 D HN 0.893 nan 8.370 nan 0.000 0.526 302 G N -0.343 108.305 108.800 -0.255 0.000 2.352 302 G HA2 0.081 4.041 3.960 0.001 0.000 0.283 302 G HA3 0.081 4.041 3.960 0.001 0.000 0.283 302 G C -1.361 173.272 174.900 -0.445 0.000 1.308 302 G CA -0.949 43.819 45.100 -0.554 0.000 0.892 302 G HN 0.056 nan 8.290 nan 0.000 0.504 303 I N 1.523 121.732 120.570 -0.602 0.000 2.692 303 I HA 0.430 4.601 4.170 0.001 0.000 0.284 303 I C 1.635 177.500 176.117 -0.420 0.000 1.159 303 I CA 2.050 62.951 61.300 -0.664 0.000 1.423 303 I CB 1.102 38.528 38.000 -0.958 0.000 1.380 303 I HN 2.317 nan 8.210 nan 0.000 0.580 304 G N 3.357 111.912 108.800 -0.408 0.000 2.155 304 G HA2 -0.257 3.703 3.960 0.001 0.000 0.257 304 G HA3 -0.257 3.703 3.960 0.001 0.000 0.257 304 G C 0.294 175.090 174.900 -0.173 0.000 0.983 304 G CA 0.584 45.532 45.100 -0.252 0.000 0.676 304 G HN 1.013 nan 8.290 nan 0.000 0.528 305 T N -1.849 112.604 114.554 -0.168 0.000 2.927 305 T HA 0.767 5.117 4.350 0.001 0.000 0.286 305 T C 0.686 175.380 174.700 -0.010 0.000 1.040 305 T CA 0.306 62.358 62.100 -0.080 0.000 1.010 305 T CB 1.565 70.391 68.868 -0.070 0.000 1.177 305 T HN 1.119 nan 8.240 nan 0.000 0.546 306 S N 0.487 116.196 115.700 0.015 0.000 2.576 306 S HA 0.549 5.020 4.470 0.001 0.000 0.272 306 S C -0.378 174.303 174.600 0.135 0.000 1.352 306 S CA -0.813 57.405 58.200 0.030 0.000 1.021 306 S CB -0.537 62.645 63.200 -0.031 0.000 0.887 306 S HN 0.919 nan 8.310 nan 0.000 0.542 307 F N -1.537 118.418 119.950 0.007 0.000 2.685 307 F HA 0.755 5.283 4.527 0.001 0.000 0.315 307 F C -1.053 174.800 175.800 0.088 0.000 1.126 307 F CA -1.197 56.845 58.000 0.069 0.000 0.950 307 F CB 1.634 40.710 39.000 0.128 0.000 1.360 307 F HN 0.516 nan 8.300 nan 0.000 0.469 308 N N 0.952 119.731 118.700 0.132 0.000 2.533 308 N HA 0.523 5.263 4.740 0.001 0.000 0.289 308 N C -0.434 175.197 175.510 0.202 0.000 1.103 308 N CA 0.641 53.700 53.050 0.014 0.000 0.877 308 N CB 1.755 40.252 38.487 0.015 0.000 1.419 308 N HN 1.477 nan 8.380 nan 0.000 0.517 309 G N 0.823 109.756 108.800 0.222 0.000 2.795 309 G HA2 -0.169 3.791 3.960 0.001 0.000 0.664 309 G HA3 -0.169 3.791 3.960 0.001 0.000 0.664 309 G C 0.314 175.437 174.900 0.372 0.000 1.381 309 G CA -0.123 45.131 45.100 0.257 0.000 0.853 309 G HN 1.186 nan 8.290 nan 0.000 0.545 310 V N -2.091 117.974 119.914 0.251 0.000 3.398 310 V HA 0.687 4.807 4.120 0.001 0.000 0.298 310 V C 1.789 178.084 176.094 0.336 0.000 1.496 310 V CA 1.266 63.677 62.300 0.185 0.000 1.044 310 V CB -0.159 31.671 31.823 0.011 0.000 0.880 310 V HN 3.038 nan 8.190 nan 0.000 0.443 311 G N 0.754 109.740 108.800 0.310 0.000 2.569 311 G HA2 0.057 4.018 3.960 0.001 0.000 0.259 311 G HA3 0.057 4.018 3.960 0.001 0.000 0.259 311 G C 0.500 175.502 174.900 0.169 0.000 1.263 311 G CA 0.117 45.371 45.100 0.257 0.000 0.928 311 G HN 1.522 nan 8.290 nan 0.000 0.572 312 G N -1.122 107.787 108.800 0.182 0.000 2.485 312 G HA2 0.793 4.753 3.960 0.001 0.000 0.260 312 G HA3 0.793 4.753 3.960 0.001 0.000 0.260 312 G C 0.568 175.235 174.900 -0.388 0.000 1.459 312 G CA 0.642 45.754 45.100 0.021 0.000 1.060 312 G HN 2.296 nan 8.290 nan 0.000 0.546 313 G N -3.186 104.999 108.800 -1.025 0.000 2.489 313 G HA2 0.415 4.375 3.960 0.001 0.000 0.291 313 G HA3 0.415 4.375 3.960 0.001 0.000 0.291 313 G C 0.449 174.582 174.900 -1.278 0.000 1.487 313 G CA 0.605 44.677 45.100 -1.713 0.000 0.795 313 G HN 0.584 nan 8.290 nan 0.000 0.513 314 S N -0.851 114.231 115.700 -1.029 0.000 2.368 314 S HA -0.029 4.441 4.470 0.001 0.000 0.224 314 S C 1.216 175.160 174.600 -1.093 0.000 1.029 314 S CA 1.948 59.698 58.200 -0.750 0.000 0.988 314 S CB -0.090 62.865 63.200 -0.409 0.000 0.838 314 S HN 0.643 nan 8.310 nan 0.000 0.462 315 W N 0.850 122.043 121.300 -0.179 0.000 3.728 315 W HA 0.287 4.947 4.660 0.001 0.000 0.210 315 W C 0.269 176.716 176.519 -0.121 0.000 1.105 315 W CA -0.512 56.775 57.345 -0.096 0.000 1.561 315 W CB 0.560 30.001 29.460 -0.031 0.000 0.718 315 W HN 0.113 nan 8.180 nan 0.000 0.847 316 E N 0.782 120.982 120.200 0.000 0.000 2.317 316 E HA 0.386 4.736 4.350 0.001 0.000 0.270 316 E C -0.949 175.540 176.600 -0.186 0.000 0.885 316 E CA -1.024 55.340 56.400 -0.061 0.000 0.760 316 E CB 1.100 30.796 29.700 -0.007 0.000 1.227 316 E HN -0.202 nan 8.360 nan 0.000 0.434 317 N N 0.529 119.139 118.700 -0.151 0.000 2.353 317 N HA 0.247 4.987 4.740 0.001 0.000 0.248 317 N C 1.037 176.455 175.510 -0.153 0.000 1.240 317 N CA 2.032 54.985 53.050 -0.162 0.000 0.862 317 N CB 0.535 38.985 38.487 -0.061 0.000 1.086 317 N HN 0.916 nan 8.380 nan 0.000 0.453 318 G N -0.537 108.162 108.800 -0.169 0.000 2.234 318 G HA2 -0.265 3.695 3.960 0.001 0.000 0.260 318 G HA3 -0.265 3.695 3.960 0.001 0.000 0.260 318 G C -0.229 174.550 174.900 -0.201 0.000 0.987 318 G CA 0.472 45.486 45.100 -0.144 0.000 0.625 318 G HN 0.508 nan 8.290 nan 0.000 0.532 319 V N -0.272 119.452 119.914 -0.317 0.000 2.540 319 V HA 0.742 4.863 4.120 0.001 0.000 0.302 319 V C -0.552 175.328 176.094 -0.357 0.000 1.035 319 V CA -0.826 61.373 62.300 -0.169 0.000 0.873 319 V CB 1.492 33.280 31.823 -0.058 0.000 0.992 319 V HN 0.300 nan 8.190 nan 0.000 0.428 320 W N 1.541 122.915 121.300 0.123 0.000 2.656 320 W HA 0.539 5.200 4.660 0.001 0.000 0.327 320 W C -0.237 176.369 176.519 0.144 0.000 1.041 320 W CA -0.549 56.842 57.345 0.077 0.000 1.229 320 W CB 1.338 30.801 29.460 0.005 0.000 1.397 320 W HN 0.451 nan 8.180 nan 0.000 0.479 321 D N 1.509 122.121 120.400 0.352 0.000 2.414 321 D HA -0.099 4.542 4.640 0.001 0.000 0.242 321 D C 0.806 177.235 176.300 0.216 0.000 1.129 321 D CA 0.078 54.265 54.000 0.312 0.000 0.885 321 D CB 0.607 41.582 40.800 0.292 0.000 1.198 321 D HN 0.436 nan 8.370 nan 0.000 0.437 322 Y N 3.162 123.531 120.300 0.115 0.000 2.165 322 Y HA -0.266 4.284 4.550 0.001 0.000 0.286 322 Y C 1.945 177.839 175.900 -0.010 0.000 1.155 322 Y CA 1.950 60.064 58.100 0.023 0.000 1.164 322 Y CB 0.011 38.526 38.460 0.091 0.000 0.978 322 Y HN 0.425 nan 8.280 nan 0.000 0.513 323 K N -0.949 119.376 120.400 -0.124 0.000 2.519 323 K HA -0.113 4.207 4.320 0.001 0.000 0.196 323 K C 0.469 176.963 176.600 -0.177 0.000 1.041 323 K CA 1.570 57.735 56.287 -0.204 0.000 0.954 323 K CB -0.141 32.350 32.500 -0.015 0.000 0.774 323 K HN 0.239 nan 8.250 nan 0.000 0.480 324 D N 0.294 120.614 120.400 -0.133 0.000 2.340 324 D HA 0.118 4.758 4.640 0.001 0.000 0.217 324 D C 0.092 176.256 176.300 -0.227 0.000 1.081 324 D CA 0.302 54.237 54.000 -0.107 0.000 0.842 324 D CB 0.286 41.107 40.800 0.035 0.000 0.934 324 D HN 0.182 nan 8.370 nan 0.000 0.511 325 M N 1.302 120.680 119.600 -0.370 0.000 2.528 325 M HA 0.368 4.848 4.480 0.001 0.000 0.318 325 M C -2.253 173.875 176.300 -0.286 0.000 1.195 325 M CA -2.107 52.926 55.300 -0.445 0.000 1.000 325 M CB 0.944 33.031 32.600 -0.856 0.000 1.615 325 M HN -0.261 nan 8.290 nan 0.000 0.469 326 P HA 0.235 nan 4.420 nan 0.000 0.276 326 P C -1.130 176.078 177.300 -0.155 0.000 1.244 326 P CA -0.392 62.640 63.100 -0.112 0.000 0.801 326 P CB 0.715 32.428 31.700 0.022 0.000 1.006 327 Q N 0.649 120.340 119.800 -0.181 0.000 2.293 327 Q HA 0.150 4.490 4.340 0.001 0.000 0.251 327 Q C 0.045 175.974 176.000 -0.119 0.000 0.930 327 Q CA -0.285 55.398 55.803 -0.201 0.000 0.893 327 Q CB 0.568 29.139 28.738 -0.279 0.000 1.215 327 Q HN 0.385 nan 8.270 nan 0.000 0.425 328 Q N -0.006 119.728 119.800 -0.109 0.000 2.286 328 Q HA 0.117 4.457 4.340 0.001 0.000 0.290 328 Q C 0.889 176.848 176.000 -0.068 0.000 1.049 328 Q CA 1.403 57.161 55.803 -0.075 0.000 0.923 328 Q CB 0.328 29.025 28.738 -0.069 0.000 1.183 328 Q HN 0.976 nan 8.270 nan 0.000 0.383 329 G N 1.232 110.004 108.800 -0.047 0.000 2.199 329 G HA2 -0.299 3.661 3.960 0.001 0.000 0.254 329 G HA3 -0.299 3.661 3.960 0.001 0.000 0.254 329 G C 0.153 175.033 174.900 -0.033 0.000 0.982 329 G CA -0.088 44.987 45.100 -0.040 0.000 0.632 329 G HN 0.891 nan 8.290 nan 0.000 0.529 330 A N 0.007 122.811 122.820 -0.026 0.000 2.327 330 A HA 0.746 5.066 4.320 0.001 0.000 0.283 330 A C 0.291 177.897 177.584 0.036 0.000 1.127 330 A CA 0.547 52.589 52.037 0.008 0.000 0.810 330 A CB 0.587 19.599 19.000 0.021 0.000 1.066 330 A HN 1.282 nan 8.150 nan 0.000 0.492 331 Q N 0.934 120.775 119.800 0.070 0.000 2.256 331 Q HA 0.636 4.976 4.340 0.001 0.000 0.257 331 Q C -1.111 174.916 176.000 0.045 0.000 0.936 331 Q CA -0.658 55.179 55.803 0.057 0.000 0.903 331 Q CB 1.458 30.236 28.738 0.067 0.000 1.263 331 Q HN 0.289 nan 8.270 nan 0.000 0.440 332 V N 2.816 122.729 119.914 -0.002 0.000 2.439 332 V HA 0.493 4.613 4.120 0.001 0.000 0.282 332 V C -0.283 175.704 176.094 -0.177 0.000 1.039 332 V CA -0.449 61.809 62.300 -0.070 0.000 0.913 332 V CB 1.604 33.419 31.823 -0.014 0.000 0.983 332 V HN 0.968 nan 8.190 nan 0.000 0.460 333 T N 4.777 119.099 114.554 -0.387 0.000 2.792 333 T HA 0.458 4.809 4.350 0.001 0.000 0.280 333 T C -0.534 173.931 174.700 -0.392 0.000 0.990 333 T CA -0.503 61.327 62.100 -0.450 0.000 0.960 333 T CB 1.041 69.434 68.868 -0.791 0.000 0.939 333 T HN 0.738 nan 8.240 nan 0.000 0.439 334 E N 2.809 122.885 120.200 -0.206 0.000 2.145 334 E HA 0.312 4.663 4.350 0.001 0.000 0.262 334 E C -0.616 175.941 176.600 -0.072 0.000 0.883 334 E CA -0.683 55.639 56.400 -0.130 0.000 0.748 334 E CB 1.143 30.791 29.700 -0.087 0.000 1.140 334 E HN 0.302 nan 8.360 nan 0.000 0.417 335 L N 4.902 126.099 121.223 -0.044 0.000 2.475 335 L HA 0.079 4.420 4.340 0.001 0.000 0.253 335 L C 1.493 178.358 176.870 -0.008 0.000 1.137 335 L CA -0.068 54.767 54.840 -0.009 0.000 1.058 335 L CB -0.222 41.848 42.059 0.018 0.000 1.382 335 L HN 0.641 nan 8.230 nan 0.000 0.416 336 E N 2.003 122.201 120.200 -0.003 0.000 2.130 336 E HA -0.276 4.074 4.350 0.001 0.000 0.196 336 E C 1.070 177.693 176.600 0.039 0.000 0.998 336 E CA 1.848 58.256 56.400 0.014 0.000 0.806 336 E CB -0.244 29.461 29.700 0.009 0.000 0.738 336 E HN 0.674 nan 8.360 nan 0.000 0.459 337 D N 1.974 122.388 120.400 0.023 0.000 2.117 337 D HA -0.164 4.476 4.640 0.001 0.000 0.198 337 D C 2.214 178.563 176.300 0.083 0.000 0.982 337 D CA 1.560 55.569 54.000 0.015 0.000 0.828 337 D CB -0.666 40.119 40.800 -0.026 0.000 0.967 337 D HN 0.566 nan 8.370 nan 0.000 0.464 338 I N -3.484 117.140 120.570 0.091 0.000 3.728 338 I HA 0.449 4.620 4.170 0.001 0.000 0.307 338 I C 0.684 176.884 176.117 0.137 0.000 1.276 338 I CA 0.115 61.520 61.300 0.176 0.000 1.285 338 I CB -0.257 37.761 38.000 0.030 0.000 1.038 338 I HN 0.033 nan 8.210 nan 0.000 0.445 339 A N 1.398 124.266 122.820 0.081 0.000 2.237 339 A HA 0.187 4.508 4.320 0.001 0.000 0.281 339 A C 0.220 177.770 177.584 -0.057 0.000 1.414 339 A CA 0.575 52.620 52.037 0.013 0.000 0.733 339 A CB -1.945 17.058 19.000 0.005 0.000 1.168 339 A HN 1.516 nan 8.150 nan 0.000 0.347 340 A N 0.574 123.349 122.820 -0.075 0.000 2.604 340 A HA 1.029 5.350 4.320 0.001 0.000 0.295 340 A C -0.127 177.443 177.584 -0.023 0.000 1.067 340 A CA 0.336 52.321 52.037 -0.087 0.000 0.683 340 A CB 1.066 19.868 19.000 -0.330 0.000 1.281 340 A HN 2.348 nan 8.150 nan 0.000 0.407 341 S N -0.190 115.520 115.700 0.018 0.000 2.579 341 S HA 0.920 5.390 4.470 0.001 0.000 0.272 341 S C -0.950 173.643 174.600 -0.012 0.000 1.141 341 S CA -0.529 57.620 58.200 -0.085 0.000 0.843 341 S CB 1.321 64.384 63.200 -0.228 0.000 1.122 341 S HN 2.027 nan 8.310 nan 0.000 0.468 342 Y N -1.533 118.683 120.300 -0.140 0.000 2.656 342 Y HA 0.822 5.372 4.550 0.001 0.000 0.334 342 Y C -0.764 175.125 175.900 -0.019 0.000 1.179 342 Y CA -0.995 57.048 58.100 -0.094 0.000 1.050 342 Y CB 0.637 39.113 38.460 0.027 0.000 1.308 342 Y HN 0.920 nan 8.280 nan 0.000 0.456 343 S N 0.925 116.803 115.700 0.297 0.000 2.638 343 S HA 0.770 5.240 4.470 0.001 0.000 0.298 343 S C -1.711 173.160 174.600 0.450 0.000 1.111 343 S CA -0.653 57.716 58.200 0.282 0.000 1.027 343 S CB 2.218 65.606 63.200 0.313 0.000 1.064 343 S HN 0.958 nan 8.310 nan 0.000 0.525 344 Y N 0.672 121.088 120.300 0.193 0.000 2.441 344 Y HA 0.448 4.999 4.550 0.001 0.000 0.334 344 Y C -1.820 174.157 175.900 0.128 0.000 1.061 344 Y CA -0.843 57.370 58.100 0.189 0.000 1.032 344 Y CB 1.842 40.451 38.460 0.248 0.000 1.266 344 Y HN 0.849 nan 8.280 nan 0.000 0.441 345 D N 5.517 125.689 120.400 -0.381 0.000 2.427 345 D HA 0.171 4.811 4.640 0.001 0.000 0.226 345 D C 0.654 176.553 176.300 -0.669 0.000 1.076 345 D CA -0.200 53.604 54.000 -0.326 0.000 0.849 345 D CB 1.812 42.525 40.800 -0.146 0.000 1.052 345 D HN 0.738 nan 8.370 nan 0.000 0.515 346 K N 3.490 123.639 120.400 -0.418 0.000 2.074 346 K HA -0.185 4.135 4.320 0.001 0.000 0.209 346 K C 1.325 177.851 176.600 -0.124 0.000 1.048 346 K CA 1.544 57.725 56.287 -0.177 0.000 0.926 346 K CB 0.182 32.713 32.500 0.051 0.000 0.713 346 K HN 0.319 nan 8.250 nan 0.000 0.444 347 N N 0.480 119.118 118.700 -0.103 0.000 2.135 347 N HA -0.106 4.635 4.740 0.001 0.000 0.186 347 N C 1.256 176.728 175.510 -0.065 0.000 1.027 347 N CA 1.398 54.413 53.050 -0.059 0.000 0.849 347 N CB -0.065 38.393 38.487 -0.048 0.000 1.002 347 N HN 0.311 nan 8.380 nan 0.000 0.425 348 K N 0.710 121.052 120.400 -0.096 0.000 2.418 348 K HA 0.181 4.502 4.320 0.001 0.000 0.195 348 K C -0.115 176.471 176.600 -0.023 0.000 1.035 348 K CA -0.084 56.165 56.287 -0.063 0.000 1.003 348 K CB 0.347 32.795 32.500 -0.088 0.000 0.793 348 K HN 0.083 nan 8.250 nan 0.000 0.494 349 R N 0.458 120.887 120.500 -0.120 0.000 3.264 349 R HA -0.220 4.120 4.340 0.001 0.000 0.251 349 R C -1.114 175.245 176.300 0.098 0.000 0.971 349 R CA 0.463 56.523 56.100 -0.067 0.000 0.658 349 R CB -2.248 28.130 30.300 0.130 0.000 1.095 349 R HN 0.245 nan 8.270 nan 0.000 0.443 350 Y N 0.838 121.004 120.300 -0.223 0.000 2.352 350 Y HA 0.468 5.018 4.550 0.001 0.000 0.339 350 Y C -0.538 175.415 175.900 0.089 0.000 0.992 350 Y CA -1.611 56.479 58.100 -0.015 0.000 1.100 350 Y CB 1.238 39.671 38.460 -0.045 0.000 1.192 350 Y HN 0.192 nan 8.280 nan 0.000 0.458 351 L N 7.953 129.155 121.223 -0.035 0.000 2.341 351 L HA 0.610 4.950 4.340 0.001 0.000 0.278 351 L C -1.376 175.443 176.870 -0.084 0.000 1.005 351 L CA -0.906 54.015 54.840 0.136 0.000 0.818 351 L CB 1.129 43.295 42.059 0.178 0.000 1.259 351 L HN 0.651 nan 8.230 nan 0.000 0.418 352 I N 3.570 124.192 120.570 0.086 0.000 2.411 352 I HA 0.200 4.371 4.170 0.001 0.000 0.284 352 I C 0.147 176.471 176.117 0.344 0.000 1.012 352 I CA -0.425 60.951 61.300 0.127 0.000 1.119 352 I CB 1.885 39.938 38.000 0.089 0.000 1.261 352 I HN 0.610 nan 8.210 nan 0.000 0.448 353 S N 7.414 123.290 115.700 0.292 0.000 2.422 353 S HA 0.473 4.943 4.470 0.001 0.000 0.283 353 S C -0.847 173.936 174.600 0.306 0.000 1.163 353 S CA -0.137 58.235 58.200 0.287 0.000 1.054 353 S CB -0.202 63.158 63.200 0.266 0.000 0.967 353 S HN 0.486 nan 8.310 nan 0.000 0.499 354 Y N 1.290 121.680 120.300 0.151 0.000 2.656 354 Y HA 0.624 5.175 4.550 0.001 0.000 0.334 354 Y C -1.364 174.598 175.900 0.103 0.000 1.179 354 Y CA -1.457 56.703 58.100 0.100 0.000 1.050 354 Y CB 0.535 39.089 38.460 0.157 0.000 1.308 354 Y HN 0.269 nan 8.280 nan 0.000 0.456 355 D N 1.834 122.263 120.400 0.047 0.000 2.210 355 D HA 0.365 5.006 4.640 0.001 0.000 0.249 355 D C 0.024 176.343 176.300 0.031 0.000 1.078 355 D CA -0.055 53.913 54.000 -0.054 0.000 0.875 355 D CB 1.905 42.679 40.800 -0.044 0.000 1.175 355 D HN 0.781 nan 8.370 nan 0.000 0.440 356 T N -2.523 112.015 114.554 -0.027 0.000 2.897 356 T HA 0.280 4.630 4.350 0.001 0.000 0.278 356 T C 1.711 176.445 174.700 0.056 0.000 0.981 356 T CA -0.633 61.539 62.100 0.121 0.000 0.973 356 T CB 0.845 69.742 68.868 0.047 0.000 1.092 356 T HN 0.118 nan 8.240 nan 0.000 0.543 357 V N -0.800 119.177 119.914 0.105 0.000 2.392 357 V HA -0.103 4.017 4.120 0.001 0.000 0.249 357 V C 2.578 178.692 176.094 0.034 0.000 1.059 357 V CA 2.007 64.343 62.300 0.059 0.000 1.051 357 V CB -1.369 30.504 31.823 0.084 0.000 0.658 357 V HN 0.891 nan 8.190 nan 0.000 0.455 358 K N 0.536 120.954 120.400 0.030 0.000 2.009 358 K HA -0.107 4.214 4.320 0.001 0.000 0.210 358 K C 1.991 178.598 176.600 0.011 0.000 1.049 358 K CA 2.247 58.544 56.287 0.017 0.000 0.929 358 K CB -0.456 32.047 32.500 0.006 0.000 0.714 358 K HN 0.470 nan 8.250 nan 0.000 0.440 359 I N 0.756 121.323 120.570 -0.004 0.000 2.394 359 I HA -0.135 4.036 4.170 0.001 0.000 0.251 359 I C 2.253 178.369 176.117 -0.001 0.000 1.136 359 I CA 1.364 62.658 61.300 -0.011 0.000 1.425 359 I CB -1.463 36.514 38.000 -0.038 0.000 1.079 359 I HN 0.253 nan 8.210 nan 0.000 0.425 360 A N 1.060 123.883 122.820 0.006 0.000 1.902 360 A HA -0.077 4.244 4.320 0.001 0.000 0.217 360 A C 2.511 180.118 177.584 0.039 0.000 1.181 360 A CA 1.743 53.798 52.037 0.031 0.000 0.623 360 A CB -1.280 17.746 19.000 0.042 0.000 0.818 360 A HN 0.406 nan 8.150 nan 0.000 0.443 361 G N -0.374 108.446 108.800 0.032 0.000 2.422 361 G HA2 -0.219 3.742 3.960 0.001 0.000 0.218 361 G HA3 -0.219 3.742 3.960 0.001 0.000 0.218 361 G C 1.622 176.544 174.900 0.036 0.000 1.146 361 G CA 1.074 46.193 45.100 0.031 0.000 0.769 361 G HN 0.361 nan 8.290 nan 0.000 0.547 362 K N 0.732 121.155 120.400 0.039 0.000 2.097 362 K HA -0.008 4.312 4.320 0.001 0.000 0.206 362 K C 2.453 179.094 176.600 0.069 0.000 1.049 362 K CA 0.924 57.248 56.287 0.061 0.000 0.933 362 K CB -0.246 32.289 32.500 0.058 0.000 0.717 362 K HN 0.331 nan 8.250 nan 0.000 0.442 363 K N 0.162 120.579 120.400 0.029 0.000 2.103 363 K HA 0.006 4.327 4.320 0.001 0.000 0.204 363 K C 2.169 178.795 176.600 0.045 0.000 1.052 363 K CA 0.900 57.195 56.287 0.013 0.000 0.945 363 K CB -0.081 32.394 32.500 -0.040 0.000 0.722 363 K HN 0.055 nan 8.250 nan 0.000 0.443 364 A N 2.017 124.846 122.820 0.015 0.000 1.883 364 A HA -0.247 4.073 4.320 0.001 0.000 0.217 364 A C 1.949 179.517 177.584 -0.027 0.000 1.186 364 A CA 1.623 53.638 52.037 -0.038 0.000 0.624 364 A CB -0.476 18.507 19.000 -0.029 0.000 0.822 364 A HN 0.300 nan 8.150 nan 0.000 0.444 365 E N -1.746 118.476 120.200 0.036 0.000 2.070 365 E HA -0.272 4.079 4.350 0.001 0.000 0.197 365 E C 1.901 178.552 176.600 0.085 0.000 1.004 365 E CA 1.816 58.254 56.400 0.063 0.000 0.805 365 E CB -0.346 29.416 29.700 0.103 0.000 0.744 365 E HN 0.797 nan 8.360 nan 0.000 0.451 366 Y N 1.084 121.382 120.300 -0.004 0.000 2.181 366 Y HA -0.203 4.347 4.550 0.001 0.000 0.288 366 Y C 2.043 177.927 175.900 -0.027 0.000 1.146 366 Y CA 1.448 59.545 58.100 -0.005 0.000 1.164 366 Y CB -0.111 38.309 38.460 -0.066 0.000 0.982 366 Y HN -0.030 nan 8.280 nan 0.000 0.515 367 I N -0.961 119.623 120.570 0.022 0.000 2.163 367 I HA -0.387 3.784 4.170 0.001 0.000 0.243 367 I C 2.386 178.469 176.117 -0.056 0.000 1.085 367 I CA 1.950 63.209 61.300 -0.067 0.000 1.347 367 I CB -0.778 37.117 38.000 -0.176 0.000 1.044 367 I HN 0.218 nan 8.210 nan 0.000 0.408 368 T N 0.510 115.019 114.554 -0.075 0.000 2.643 368 T HA -0.196 4.154 4.350 0.001 0.000 0.264 368 T C 1.963 176.705 174.700 0.071 0.000 1.045 368 T CA 1.427 63.577 62.100 0.084 0.000 1.155 368 T CB -0.108 68.760 68.868 0.001 0.000 0.863 368 T HN 0.239 nan 8.240 nan 0.000 0.420 369 K N 0.916 121.306 120.400 -0.016 0.000 2.074 369 K HA -0.055 4.265 4.320 0.001 0.000 0.209 369 K C 1.558 178.106 176.600 -0.086 0.000 1.048 369 K CA 1.198 57.460 56.287 -0.043 0.000 0.926 369 K CB -0.081 32.384 32.500 -0.057 0.000 0.713 369 K HN 0.293 nan 8.250 nan 0.000 0.444 370 N N 0.004 118.592 118.700 -0.186 0.000 2.276 370 N HA 0.022 4.763 4.740 0.001 0.000 0.212 370 N C 0.110 175.569 175.510 -0.085 0.000 1.127 370 N CA 0.497 53.431 53.050 -0.195 0.000 0.834 370 N CB 1.111 39.346 38.487 -0.420 0.000 1.014 370 N HN 0.271 nan 8.380 nan 0.000 0.491 371 G N 1.976 110.778 108.800 0.004 0.000 2.395 371 G HA2 -0.306 3.654 3.960 0.001 0.000 0.300 371 G HA3 -0.306 3.654 3.960 0.001 0.000 0.300 371 G C 0.303 175.247 174.900 0.074 0.000 0.998 371 G CA 0.425 45.561 45.100 0.060 0.000 1.046 371 G HN 0.268 nan 8.290 nan 0.000 0.513 372 M N -0.701 118.972 119.600 0.122 0.000 2.197 372 M HA 0.415 4.896 4.480 0.001 0.000 0.305 372 M C 1.917 178.333 176.300 0.192 0.000 1.162 372 M CA 0.469 55.829 55.300 0.100 0.000 1.099 372 M CB 0.723 33.352 32.600 0.048 0.000 1.430 372 M HN 0.160 nan 8.290 nan 0.000 0.481 373 G N -0.200 108.674 108.800 0.124 0.000 2.598 373 G HA2 0.368 4.328 3.960 0.001 0.000 0.215 373 G HA3 0.368 4.328 3.960 0.001 0.000 0.215 373 G C 0.529 175.522 174.900 0.156 0.000 1.131 373 G CA 0.626 45.794 45.100 0.113 0.000 0.785 373 G HN 0.991 nan 8.290 nan 0.000 0.539 374 G N -2.135 106.744 108.800 0.133 0.000 2.320 374 G HA2 0.509 4.470 3.960 0.001 0.000 0.274 374 G HA3 0.509 4.470 3.960 0.001 0.000 0.274 374 G C -0.465 174.371 174.900 -0.106 0.000 1.324 374 G CA -0.106 45.022 45.100 0.046 0.000 0.957 374 G HN 0.952 nan 8.290 nan 0.000 0.481 375 G N -0.733 107.955 108.800 -0.187 0.000 2.482 375 G HA2 0.721 4.682 3.960 0.001 0.000 0.317 375 G HA3 0.721 4.682 3.960 0.001 0.000 0.317 375 G C -0.490 174.062 174.900 -0.581 0.000 1.241 375 G CA -0.249 44.556 45.100 -0.491 0.000 0.967 375 G HN 0.995 nan 8.290 nan 0.000 0.482 376 M N 1.826 121.056 119.600 -0.617 0.000 2.530 376 M HA 0.612 5.092 4.480 0.001 0.000 0.307 376 M C -1.979 174.186 176.300 -0.224 0.000 1.161 376 M CA -0.944 54.244 55.300 -0.187 0.000 0.903 376 M CB 2.166 34.828 32.600 0.103 0.000 1.711 376 M HN 0.652 nan 8.290 nan 0.000 0.451 377 W N 3.397 124.876 121.300 0.300 0.000 3.022 377 W HA 0.387 5.048 4.660 0.001 0.000 0.335 377 W C -1.275 175.480 176.519 0.393 0.000 1.133 377 W CA -0.749 56.773 57.345 0.295 0.000 1.219 377 W CB 1.594 31.170 29.460 0.193 0.000 1.409 377 W HN 0.709 nan 8.180 nan 0.000 0.507 378 W N 4.896 126.411 121.300 0.357 0.000 2.362 378 W HA 0.379 5.039 4.660 0.001 0.000 0.316 378 W C -1.119 175.509 176.519 0.183 0.000 1.024 378 W CA -0.506 56.953 57.345 0.191 0.000 1.270 378 W CB 1.438 30.887 29.460 -0.018 0.000 1.273 378 W HN 0.567 nan 8.180 nan 0.000 0.424 379 E N 0.883 120.980 120.200 -0.171 0.000 2.458 379 E HA 0.314 4.665 4.350 0.001 0.000 0.278 379 E C 0.582 177.017 176.600 -0.274 0.000 1.004 379 E CA -0.500 55.641 56.400 -0.431 0.000 0.823 379 E CB 0.888 29.829 29.700 -1.265 0.000 1.396 379 E HN 0.059 nan 8.360 nan 0.000 0.463 380 S N -0.145 115.400 115.700 -0.258 0.000 2.469 380 S HA -0.218 4.253 4.470 0.001 0.000 0.238 380 S C 1.525 175.875 174.600 -0.416 0.000 0.998 380 S CA 1.281 59.385 58.200 -0.161 0.000 0.957 380 S CB -0.899 62.351 63.200 0.082 0.000 0.764 380 S HN 0.615 nan 8.310 nan 0.000 0.514 381 S N 1.922 117.235 115.700 -0.646 0.000 2.436 381 S HA -0.010 4.461 4.470 0.001 0.000 0.228 381 S C 1.743 176.137 174.600 -0.343 0.000 1.014 381 S CA 0.651 58.344 58.200 -0.845 0.000 0.950 381 S CB -0.714 62.120 63.200 -0.610 0.000 0.784 381 S HN 0.738 nan 8.310 nan 0.000 0.504 382 S N 0.309 115.914 115.700 -0.158 0.000 2.577 382 S HA 0.242 4.712 4.470 0.001 0.000 0.219 382 S C -0.042 174.638 174.600 0.133 0.000 0.962 382 S CA -0.448 57.775 58.200 0.039 0.000 0.921 382 S CB -0.321 62.956 63.200 0.128 0.000 0.789 382 S HN 0.419 nan 8.310 nan 0.000 0.497 383 D N 2.290 122.740 120.400 0.082 0.000 2.329 383 D HA 0.301 4.941 4.640 0.001 0.000 0.246 383 D C -0.051 176.353 176.300 0.174 0.000 1.111 383 D CA -0.222 53.884 54.000 0.177 0.000 0.941 383 D CB 0.837 41.653 40.800 0.027 0.000 1.169 383 D HN 0.138 nan 8.370 nan 0.000 0.441 384 K N 0.577 121.140 120.400 0.272 0.000 2.138 384 K HA 0.308 4.628 4.320 0.001 0.000 0.251 384 K C 0.289 176.941 176.600 0.086 0.000 1.015 384 K CA -0.448 55.918 56.287 0.130 0.000 0.917 384 K CB 0.763 33.340 32.500 0.127 0.000 1.021 384 K HN 0.404 nan 8.250 nan 0.000 0.485 385 T N -0.036 114.547 114.554 0.049 0.000 2.849 385 T HA 0.403 4.754 4.350 0.001 0.000 0.276 385 T C 0.457 175.170 174.700 0.021 0.000 0.971 385 T CA 0.156 62.271 62.100 0.025 0.000 0.949 385 T CB 1.067 69.949 68.868 0.023 0.000 1.093 385 T HN 0.850 nan 8.240 nan 0.000 0.545 386 G N 1.321 110.123 108.800 0.004 0.000 2.591 386 G HA2 -0.320 3.640 3.960 0.001 0.000 0.278 386 G HA3 -0.320 3.640 3.960 0.001 0.000 0.278 386 G C 0.622 175.526 174.900 0.008 0.000 1.293 386 G CA 0.482 45.583 45.100 0.002 0.000 0.930 386 G HN 0.753 nan 8.290 nan 0.000 0.562 387 N N 1.093 119.800 118.700 0.012 0.000 2.651 387 N HA 0.029 4.769 4.740 0.001 0.000 0.193 387 N C 1.652 177.188 175.510 0.044 0.000 1.149 387 N CA 1.365 54.426 53.050 0.019 0.000 0.933 387 N CB 0.119 38.617 38.487 0.018 0.000 0.974 387 N HN 0.482 nan 8.380 nan 0.000 0.448 388 E N -0.656 119.584 120.200 0.067 0.000 2.481 388 E HA 0.061 4.412 4.350 0.001 0.000 0.198 388 E C 0.026 176.748 176.600 0.203 0.000 1.027 388 E CA -0.003 56.475 56.400 0.130 0.000 0.900 388 E CB 0.208 29.973 29.700 0.109 0.000 0.993 388 E HN 0.134 nan 8.360 nan 0.000 0.482 389 S N 1.061 116.825 115.700 0.107 0.000 2.525 389 S HA 0.068 4.539 4.470 0.001 0.000 0.285 389 S C 1.440 176.025 174.600 -0.025 0.000 1.283 389 S CA -0.332 57.902 58.200 0.057 0.000 1.072 389 S CB 0.375 63.556 63.200 -0.031 0.000 0.867 389 S HN 0.158 nan 8.310 nan 0.000 0.492 390 L N 5.124 126.269 121.223 -0.130 0.000 2.109 390 L HA -0.050 4.291 4.340 0.001 0.000 0.207 390 L C 2.382 179.163 176.870 -0.148 0.000 1.086 390 L CA 0.705 55.442 54.840 -0.173 0.000 0.760 390 L CB -0.687 41.183 42.059 -0.314 0.000 0.910 390 L HN 0.582 nan 8.230 nan 0.000 0.437 391 V N 0.469 120.136 119.914 -0.412 0.000 2.237 391 V HA -0.198 3.923 4.120 0.001 0.000 0.245 391 V C 2.715 178.628 176.094 -0.302 0.000 1.046 391 V CA 2.088 63.972 62.300 -0.692 0.000 1.007 391 V CB -1.365 29.919 31.823 -0.899 0.000 0.638 391 V HN 0.540 nan 8.190 nan 0.000 0.445 392 G N -0.375 108.285 108.800 -0.233 0.000 2.505 392 G HA2 -0.307 3.653 3.960 0.001 0.000 0.220 392 G HA3 -0.307 3.653 3.960 0.001 0.000 0.220 392 G C 1.685 176.550 174.900 -0.058 0.000 1.145 392 G CA 1.800 46.818 45.100 -0.138 0.000 0.761 392 G HN 0.470 nan 8.290 nan 0.000 0.571 393 T N 0.551 115.087 114.554 -0.030 0.000 2.720 393 T HA -0.125 4.225 4.350 0.001 0.000 0.268 393 T C 2.533 177.256 174.700 0.039 0.000 1.037 393 T CA 1.387 63.492 62.100 0.010 0.000 1.144 393 T CB -0.268 68.612 68.868 0.020 0.000 0.864 393 T HN 0.088 nan 8.240 nan 0.000 0.444 394 V N 0.884 120.857 119.914 0.098 0.000 2.379 394 V HA -0.102 4.018 4.120 0.001 0.000 0.245 394 V C 2.635 178.782 176.094 0.089 0.000 1.044 394 V CA 1.078 63.467 62.300 0.148 0.000 1.036 394 V CB -0.590 31.473 31.823 0.401 0.000 0.664 394 V HN 0.297 nan 8.190 nan 0.000 0.453 395 V N 0.751 120.716 119.914 0.085 0.000 2.295 395 V HA -0.249 3.871 4.120 0.001 0.000 0.246 395 V C 2.373 178.475 176.094 0.014 0.000 1.049 395 V CA 2.205 64.531 62.300 0.044 0.000 1.024 395 V CB -0.823 30.994 31.823 -0.009 0.000 0.648 395 V HN 0.561 nan 8.190 nan 0.000 0.447 396 N N 0.900 119.601 118.700 0.002 0.000 2.120 396 N HA -0.121 4.619 4.740 0.001 0.000 0.188 396 N C 1.871 177.385 175.510 0.008 0.000 1.024 396 N CA 1.650 54.702 53.050 0.004 0.000 0.852 396 N CB -0.711 37.775 38.487 -0.002 0.000 1.003 396 N HN 0.533 nan 8.380 nan 0.000 0.424 397 G N 0.089 108.891 108.800 0.003 0.000 2.498 397 G HA2 -0.126 3.834 3.960 0.001 0.000 0.219 397 G HA3 -0.126 3.834 3.960 0.001 0.000 0.219 397 G C 1.119 175.994 174.900 -0.041 0.000 1.119 397 G CA 0.196 45.292 45.100 -0.007 0.000 0.766 397 G HN 0.164 nan 8.290 nan 0.000 0.552 398 L N 0.469 121.652 121.223 -0.067 0.000 2.627 398 L HA 0.354 4.695 4.340 0.001 0.000 0.232 398 L C 1.966 178.878 176.870 0.071 0.000 1.150 398 L CA 0.538 55.299 54.840 -0.131 0.000 0.917 398 L CB -0.126 41.780 42.059 -0.255 0.000 1.104 398 L HN 0.361 nan 8.230 nan 0.000 0.445 399 G N -1.692 107.144 108.800 0.060 0.000 2.175 399 G HA2 -0.016 3.944 3.960 0.001 0.000 0.244 399 G HA3 -0.016 3.944 3.960 0.001 0.000 0.244 399 G C 0.805 175.744 174.900 0.065 0.000 0.982 399 G CA -0.061 45.087 45.100 0.079 0.000 0.641 399 G HN 1.002 nan 8.290 nan 0.000 0.527 400 G N -2.008 106.825 108.800 0.056 0.000 2.655 400 G HA2 0.276 4.237 3.960 0.001 0.000 0.680 400 G HA3 0.276 4.237 3.960 0.001 0.000 0.680 400 G C 1.062 175.991 174.900 0.049 0.000 1.302 400 G CA 1.005 46.127 45.100 0.036 0.000 0.872 400 G HN 1.830 nan 8.290 nan 0.000 0.540 401 T N -1.898 112.668 114.554 0.021 0.000 2.759 401 T HA 0.009 4.360 4.350 0.001 0.000 0.269 401 T C 2.633 177.352 174.700 0.032 0.000 1.042 401 T CA 2.319 64.430 62.100 0.018 0.000 1.140 401 T CB -0.676 68.184 68.868 -0.012 0.000 0.864 401 T HN 2.015 nan 8.240 nan 0.000 0.455 402 G N 1.418 110.235 108.800 0.029 0.000 2.448 402 G HA2 -0.132 3.829 3.960 0.001 0.000 0.219 402 G HA3 -0.132 3.829 3.960 0.001 0.000 0.219 402 G C 1.583 176.509 174.900 0.044 0.000 1.127 402 G CA 0.283 45.400 45.100 0.028 0.000 0.766 402 G HN 0.375 nan 8.290 nan 0.000 0.552 403 K N 0.133 120.581 120.400 0.080 0.000 2.458 403 K HA 0.287 4.607 4.320 0.001 0.000 0.194 403 K C 0.731 177.419 176.600 0.146 0.000 1.024 403 K CA -0.196 56.159 56.287 0.114 0.000 1.108 403 K CB -0.023 32.598 32.500 0.201 0.000 0.846 403 K HN 0.302 nan 8.250 nan 0.000 0.518 404 L N 1.427 122.720 121.223 0.118 0.000 2.418 404 L HA 0.154 4.494 4.340 0.001 0.000 0.265 404 L C 0.945 177.856 176.870 0.069 0.000 1.143 404 L CA -0.441 54.475 54.840 0.127 0.000 0.809 404 L CB 0.532 42.654 42.059 0.105 0.000 1.124 404 L HN 0.156 nan 8.230 nan 0.000 0.456 405 E N 2.310 122.551 120.200 0.068 0.000 2.465 405 E HA -0.046 4.304 4.350 0.001 0.000 0.260 405 E C -0.963 175.656 176.600 0.032 0.000 0.980 405 E CA -0.343 56.080 56.400 0.038 0.000 0.927 405 E CB 0.622 30.356 29.700 0.057 0.000 0.934 405 E HN 0.328 nan 8.360 nan 0.000 0.459 406 Q N 4.454 124.263 119.800 0.016 0.000 2.372 406 Q HA 0.320 4.661 4.340 0.001 0.000 0.259 406 Q C -0.534 175.470 176.000 0.007 0.000 0.993 406 Q CA -0.219 55.587 55.803 0.006 0.000 0.854 406 Q CB 1.474 30.212 28.738 -0.000 0.000 1.231 406 Q HN 0.442 nan 8.270 nan 0.000 0.462 407 R N 2.074 122.576 120.500 0.003 0.000 2.508 407 R HA 0.188 4.529 4.340 0.001 0.000 0.283 407 R C -1.066 175.227 176.300 -0.012 0.000 1.120 407 R CA -0.309 55.794 56.100 0.006 0.000 0.958 407 R CB 1.636 31.959 30.300 0.039 0.000 1.215 407 R HN 0.717 nan 8.270 nan 0.000 0.427 408 E N 3.050 123.240 120.200 -0.017 0.000 2.360 408 E HA 0.002 4.352 4.350 0.001 0.000 0.269 408 E C -0.096 176.489 176.600 -0.024 0.000 1.022 408 E CA -0.388 55.997 56.400 -0.025 0.000 0.887 408 E CB 0.656 30.340 29.700 -0.027 0.000 0.990 408 E HN 0.602 nan 8.360 nan 0.000 0.426 409 N N 2.681 121.369 118.700 -0.020 0.000 2.347 409 N HA 0.029 4.769 4.740 0.001 0.000 0.253 409 N C -0.753 174.773 175.510 0.026 0.000 1.274 409 N CA -0.447 52.609 53.050 0.010 0.000 0.941 409 N CB 0.585 39.073 38.487 0.002 0.000 1.200 409 N HN 0.358 nan 8.380 nan 0.000 0.514 410 E N -0.683 119.582 120.200 0.108 0.000 2.151 410 E HA 0.314 4.664 4.350 0.001 0.000 0.275 410 E C -0.444 176.310 176.600 0.256 0.000 0.936 410 E CA -0.341 56.134 56.400 0.126 0.000 0.777 410 E CB 0.611 30.420 29.700 0.181 0.000 1.108 410 E HN 0.658 nan 8.360 nan 0.000 0.401 411 L N 2.349 123.673 121.223 0.167 0.000 2.693 411 L HA 0.289 4.629 4.340 0.001 0.000 0.235 411 L C 0.605 177.681 176.870 0.343 0.000 1.127 411 L CA -0.140 54.883 54.840 0.305 0.000 0.914 411 L CB 0.520 42.654 42.059 0.125 0.000 1.193 411 L HN 0.349 nan 8.230 nan 0.000 0.502 412 S N -0.185 115.527 115.700 0.021 0.000 2.429 412 S HA 0.440 4.910 4.470 0.001 0.000 0.302 412 S C -0.967 173.422 174.600 -0.351 0.000 1.115 412 S CA -0.206 57.964 58.200 -0.049 0.000 1.095 412 S CB 0.398 63.550 63.200 -0.080 0.000 0.987 412 S HN 0.188 nan 8.310 nan 0.000 0.474 413 Y N 5.818 126.135 120.300 0.029 0.000 2.490 413 Y HA 0.332 4.882 4.550 0.001 0.000 0.346 413 Y C -1.653 174.230 175.900 -0.027 0.000 1.023 413 Y CA -1.591 56.512 58.100 0.004 0.000 1.142 413 Y CB 1.193 39.642 38.460 -0.018 0.000 1.126 413 Y HN 0.548 nan 8.280 nan 0.000 0.647 414 P HA -0.190 nan 4.420 nan 0.000 0.219 414 P C 0.493 177.824 177.300 0.051 0.000 1.146 414 P CA 1.582 64.689 63.100 0.011 0.000 0.808 414 P CB 0.554 32.253 31.700 -0.002 0.000 0.779 415 E N -0.297 119.954 120.200 0.083 0.000 2.479 415 E HA 0.072 4.423 4.350 0.001 0.000 0.193 415 E C 0.589 177.223 176.600 0.057 0.000 1.049 415 E CA -0.261 56.201 56.400 0.104 0.000 0.870 415 E CB 0.067 29.886 29.700 0.199 0.000 0.944 415 E HN 0.107 nan 8.360 nan 0.000 0.492 416 S N 0.341 116.076 115.700 0.057 0.000 2.549 416 S HA 0.003 4.473 4.470 0.001 0.000 0.283 416 S C 1.315 175.867 174.600 -0.081 0.000 1.320 416 S CA -0.407 57.794 58.200 0.002 0.000 1.058 416 S CB 1.274 64.496 63.200 0.037 0.000 0.882 416 S HN 0.012 nan 8.310 nan 0.000 0.498 417 V N 5.355 125.139 119.914 -0.215 0.000 2.913 417 V HA -0.030 4.091 4.120 0.001 0.000 0.260 417 V C -0.049 175.791 176.094 -0.423 0.000 1.098 417 V CA 1.166 63.246 62.300 -0.368 0.000 1.121 417 V CB -0.777 30.731 31.823 -0.526 0.000 0.714 417 V HN 0.807 nan 8.190 nan 0.000 0.487 418 Y N 0.291 120.526 120.300 -0.108 0.000 2.341 418 Y HA 0.229 4.780 4.550 0.001 0.000 0.340 418 Y C 1.364 177.171 175.900 -0.155 0.000 0.997 418 Y CA -0.730 57.279 58.100 -0.152 0.000 1.149 418 Y CB 0.824 39.151 38.460 -0.221 0.000 1.171 418 Y HN 0.085 nan 8.280 nan 0.000 0.494 419 D N 1.990 122.403 120.400 0.021 0.000 2.087 419 D HA -0.219 4.422 4.640 0.001 0.000 0.192 419 D C 1.710 177.970 176.300 -0.068 0.000 0.993 419 D CA 1.889 55.874 54.000 -0.026 0.000 0.828 419 D CB -0.069 40.721 40.800 -0.016 0.000 0.968 419 D HN 0.706 nan 8.370 nan 0.000 0.448 420 N N 1.701 120.333 118.700 -0.114 0.000 2.104 420 N HA -0.182 4.558 4.740 0.001 0.000 0.190 420 N C 2.152 177.519 175.510 -0.239 0.000 1.024 420 N CA 0.841 53.788 53.050 -0.171 0.000 0.853 420 N CB -1.053 37.285 38.487 -0.247 0.000 1.008 420 N HN 0.274 nan 8.380 nan 0.000 0.424 421 L N 1.048 122.090 121.223 -0.301 0.000 2.027 421 L HA -0.101 4.240 4.340 0.001 0.000 0.206 421 L C 2.548 179.232 176.870 -0.311 0.000 1.074 421 L CA 1.700 56.258 54.840 -0.470 0.000 0.745 421 L CB -0.384 41.396 42.059 -0.465 0.000 0.898 421 L HN 0.301 nan 8.230 nan 0.000 0.433 422 K N -1.249 119.073 120.400 -0.132 0.000 2.283 422 K HA -0.142 4.178 4.320 0.001 0.000 0.202 422 K C 1.142 177.723 176.600 -0.033 0.000 1.048 422 K CA 1.864 58.127 56.287 -0.040 0.000 0.948 422 K CB -0.622 31.875 32.500 -0.006 0.000 0.742 422 K HN 0.353 nan 8.250 nan 0.000 0.458 423 N N 0.527 119.192 118.700 -0.059 0.000 2.434 423 N HA 0.068 4.808 4.740 0.001 0.000 0.196 423 N C 0.200 175.701 175.510 -0.015 0.000 1.183 423 N CA 0.561 53.593 53.050 -0.029 0.000 0.849 423 N CB 0.754 39.222 38.487 -0.031 0.000 0.992 423 N HN 0.503 nan 8.380 nan 0.000 0.460 424 G N 0.863 109.645 108.800 -0.029 0.000 2.147 424 G HA2 -0.294 3.666 3.960 0.001 0.000 0.244 424 G HA3 -0.294 3.666 3.960 0.001 0.000 0.244 424 G C 0.149 175.127 174.900 0.129 0.000 1.005 424 G CA -0.023 45.144 45.100 0.111 0.000 0.713 424 G HN 0.203 nan 8.290 nan 0.000 0.515 425 M N -1.729 117.837 119.600 -0.057 0.000 2.917 425 M HA -0.158 4.323 4.480 0.001 0.000 0.176 425 M C -0.418 175.880 176.300 -0.003 0.000 1.181 425 M CA 1.169 56.439 55.300 -0.049 0.000 0.723 425 M CB -1.817 30.795 32.600 0.019 0.000 1.207 425 M HN 0.422 nan 8.290 nan 0.000 0.761 426 P HA 0.026 nan 4.420 nan 0.000 0.215 426 P C 0.456 177.749 177.300 -0.011 0.000 1.157 426 P CA 1.131 64.228 63.100 -0.005 0.000 0.856 426 P CB 0.237 31.934 31.700 -0.005 0.000 0.786 427 S N 0.000 115.689 115.700 -0.019 0.000 2.498 427 S HA 0.000 4.470 4.470 0.001 0.000 0.327 427 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 427 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 427 S HN 0.000 nan 8.310 nan 0.000 0.517