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 1olu_1_A DATA FIRST_RESID 7 DATA SEQUENCE PQFPGASAEF IDKLEFIQPN XXXGIPIYRV MDRQGQIINP SEDPHLPKEK DATA SEQUENCE VLKLYKSMTL LNTMDRILYE SQRQGRISFY MTNYGEEGTH VGSAAALDNT DATA SEQUENCE DLVFGQYREA GVLMYRDYPL ELFMAQCYGN ISDLGKGRQM PVHYGCKERH DATA SEQUENCE FVTISSPLAT QIPQAVGAAY AAKRANANRV VICYFGEGAA SEGDAHAGFN DATA SEQUENCE FAATLECPII FFCRNNGYAI STPTSEQYRG DGIAARGPGY GIMSIRVDGN DATA SEQUENCE DVFAVYNATK EARRRAVAEN QPFLIEAMTY RXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXDHPI SRLRHYLLSQ GWWDEEQEKA WRKQSRRKVM EAFEQAERKP DATA SEQUENCE KPNPNLLFSD VYQEMPAQLR KQQESLARHL QTYGEHYPLD HFDK 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.100 177.300 -0.334 0.000 1.155 7 P CA 0.000 62.905 63.100 -0.325 0.000 0.800 7 P CB 0.000 31.535 31.700 -0.275 0.000 0.726 8 Q N -0.729 118.928 119.800 -0.237 0.000 2.481 8 Q HA -0.165 4.176 4.340 0.001 0.000 0.272 8 Q C -1.088 174.696 176.000 -0.360 0.000 1.157 8 Q CA 0.458 56.099 55.803 -0.271 0.000 0.935 8 Q CB -1.858 26.709 28.738 -0.285 0.000 1.338 8 Q HN 0.220 nan 8.270 nan 0.000 0.494 9 F N 0.690 120.613 119.950 -0.044 0.000 2.436 9 F HA 0.296 4.824 4.527 0.001 0.000 0.340 9 F C -0.920 174.859 175.800 -0.035 0.000 1.113 9 F CA -2.111 55.870 58.000 -0.033 0.000 1.022 9 F CB 0.805 39.782 39.000 -0.039 0.000 1.128 9 F HN -0.127 nan 8.300 nan 0.000 0.466 10 P HA 0.103 nan 4.420 nan 0.000 0.249 10 P C 0.864 178.202 177.300 0.062 0.000 1.241 10 P CA 0.527 63.677 63.100 0.083 0.000 0.781 10 P CB 0.230 31.968 31.700 0.064 0.000 1.088 11 G N -0.226 108.618 108.800 0.074 0.000 2.720 11 G HA2 0.459 4.420 3.960 0.001 0.000 0.204 11 G HA3 0.459 4.420 3.960 0.001 0.000 0.204 11 G C 0.267 175.167 174.900 0.000 0.000 1.113 11 G CA 0.560 45.671 45.100 0.018 0.000 0.805 11 G HN 0.548 nan 8.290 nan 0.000 0.536 12 A N -0.314 122.512 122.820 0.010 0.000 2.555 12 A HA 0.640 4.960 4.320 0.001 0.000 0.297 12 A C -0.662 176.916 177.584 -0.009 0.000 1.060 12 A CA -0.399 51.630 52.037 -0.013 0.000 0.710 12 A CB 1.013 19.989 19.000 -0.039 0.000 1.282 12 A HN 0.171 nan 8.150 nan 0.000 0.399 13 S N 0.717 116.404 115.700 -0.022 0.000 2.481 13 S HA 0.681 5.151 4.470 0.001 0.000 0.276 13 S C 0.325 174.894 174.600 -0.052 0.000 1.247 13 S CA 0.526 58.706 58.200 -0.033 0.000 1.053 13 S CB 0.686 63.867 63.200 -0.032 0.000 0.925 13 S HN 1.996 nan 8.310 nan 0.000 0.491 14 A N 3.597 126.369 122.820 -0.078 0.000 2.544 14 A HA 0.616 4.937 4.320 0.001 0.000 0.291 14 A C -1.037 176.441 177.584 -0.177 0.000 1.055 14 A CA -0.967 51.008 52.037 -0.103 0.000 0.651 14 A CB 0.885 19.828 19.000 -0.096 0.000 1.296 14 A HN 0.635 nan 8.150 nan 0.000 0.431 15 E N -0.554 119.543 120.200 -0.171 0.000 2.518 15 E HA 0.685 5.036 4.350 0.001 0.000 0.248 15 E C -1.197 175.239 176.600 -0.273 0.000 1.028 15 E CA -0.544 55.718 56.400 -0.230 0.000 0.922 15 E CB 0.729 30.382 29.700 -0.079 0.000 1.299 15 E HN 0.425 nan 8.360 nan 0.000 0.457 16 F N 0.600 120.562 119.950 0.020 0.000 2.408 16 F HA 0.493 5.020 4.527 0.001 0.000 0.325 16 F C 0.257 176.056 175.800 -0.003 0.000 1.082 16 F CA -0.604 57.405 58.000 0.015 0.000 1.032 16 F CB 0.834 39.846 39.000 0.021 0.000 1.259 16 F HN 0.187 nan 8.300 nan 0.000 0.503 17 I N 0.761 121.463 120.570 0.219 0.000 2.647 17 I HA 0.323 4.494 4.170 0.001 0.000 0.295 17 I C -0.583 175.577 176.117 0.071 0.000 1.078 17 I CA -0.498 60.861 61.300 0.098 0.000 1.048 17 I CB 1.813 39.836 38.000 0.038 0.000 1.239 17 I HN 0.506 nan 8.210 nan 0.000 0.421 18 D N 5.653 126.075 120.400 0.036 0.000 2.349 18 D HA 0.077 4.717 4.640 0.001 0.000 0.214 18 D C -0.339 175.956 176.300 -0.007 0.000 1.063 18 D CA 0.503 54.507 54.000 0.006 0.000 0.847 18 D CB 0.246 41.047 40.800 0.001 0.000 0.933 18 D HN 0.488 nan 8.370 nan 0.000 0.513 19 K N 0.174 120.569 120.400 -0.009 0.000 2.371 19 K HA 0.416 4.737 4.320 0.001 0.000 0.251 19 K C -0.621 175.955 176.600 -0.040 0.000 0.934 19 K CA -0.862 55.414 56.287 -0.018 0.000 0.798 19 K CB 2.272 34.767 32.500 -0.009 0.000 1.204 19 K HN -0.124 nan 8.250 nan 0.000 0.427 20 L N 2.811 124.004 121.223 -0.050 0.000 2.369 20 L HA 0.164 4.505 4.340 0.001 0.000 0.279 20 L C -0.855 175.958 176.870 -0.095 0.000 1.108 20 L CA 0.296 55.073 54.840 -0.104 0.000 0.852 20 L CB 0.211 42.220 42.059 -0.083 0.000 1.169 20 L HN 0.727 nan 8.230 nan 0.000 0.452 21 E N 5.523 125.627 120.200 -0.159 0.000 2.265 21 E HA 0.248 4.599 4.350 0.001 0.000 0.262 21 E C -1.417 175.093 176.600 -0.150 0.000 0.889 21 E CA -0.591 55.760 56.400 -0.081 0.000 0.789 21 E CB 1.770 31.449 29.700 -0.034 0.000 1.221 21 E HN 0.348 nan 8.360 nan 0.000 0.414 22 F N 1.979 121.926 119.950 -0.005 0.000 2.412 22 F HA 0.285 4.813 4.527 0.001 0.000 0.348 22 F C 0.745 176.539 175.800 -0.010 0.000 1.102 22 F CA -0.470 57.524 58.000 -0.009 0.000 1.196 22 F CB 0.600 39.594 39.000 -0.009 0.000 1.144 22 F HN 0.336 nan 8.300 nan 0.000 0.541 23 I N 3.803 124.467 120.570 0.156 0.000 2.452 23 I HA 0.083 4.253 4.170 0.001 0.000 0.287 23 I C 0.060 176.231 176.117 0.091 0.000 1.079 23 I CA 0.040 61.390 61.300 0.084 0.000 1.387 23 I CB 0.357 38.380 38.000 0.039 0.000 1.404 23 I HN 0.521 nan 8.210 nan 0.000 0.522 24 Q N 7.415 127.252 119.800 0.062 0.000 2.227 24 Q HA 0.334 4.674 4.340 0.001 0.000 0.245 24 Q C -2.205 173.809 176.000 0.022 0.000 0.926 24 Q CA -1.894 53.934 55.803 0.042 0.000 0.895 24 Q CB 0.605 29.363 28.738 0.033 0.000 1.230 24 Q HN 0.333 nan 8.270 nan 0.000 0.450 25 P HA -0.067 nan 4.420 nan 0.000 0.263 25 P C -0.646 176.657 177.300 0.006 0.000 1.345 25 P CA 0.242 63.345 63.100 0.006 0.000 1.119 25 P CB -0.049 31.656 31.700 0.007 0.000 1.363 31 I N 4.409 124.976 120.570 -0.006 0.000 2.517 31 I HA 0.170 4.340 4.170 0.001 0.000 0.285 31 I C -1.124 174.996 176.117 0.006 0.000 1.106 31 I CA -1.260 60.036 61.300 -0.008 0.000 1.402 31 I CB 1.163 39.148 38.000 -0.024 0.000 1.399 31 I HN 0.278 nan 8.210 nan 0.000 0.535 32 P HA 0.173 nan 4.420 nan 0.000 0.272 32 P C -0.612 176.716 177.300 0.047 0.000 1.230 32 P CA -0.090 63.029 63.100 0.031 0.000 0.788 32 P CB 0.996 32.719 31.700 0.038 0.000 0.949 33 I N 2.189 122.793 120.570 0.056 0.000 2.304 33 I HA 0.115 4.286 4.170 0.001 0.000 0.291 33 I C 0.406 176.595 176.117 0.119 0.000 1.018 33 I CA -0.958 60.384 61.300 0.070 0.000 1.260 33 I CB 0.175 38.203 38.000 0.045 0.000 1.390 33 I HN 0.338 nan 8.210 nan 0.000 0.475 34 Y N 8.262 128.561 120.300 -0.001 0.000 2.465 34 Y HA 0.295 4.846 4.550 0.001 0.000 0.331 34 Y C -0.038 175.873 175.900 0.019 0.000 1.102 34 Y CA -0.113 57.991 58.100 0.007 0.000 1.358 34 Y CB 0.327 38.788 38.460 0.002 0.000 1.213 34 Y HN 0.514 nan 8.280 nan 0.000 0.525 35 R N 4.524 124.803 120.500 -0.370 0.000 2.686 35 R HA 0.579 4.920 4.340 0.001 0.000 0.283 35 R C -1.020 174.989 176.300 -0.486 0.000 0.978 35 R CA -0.599 55.276 56.100 -0.374 0.000 0.897 35 R CB 1.742 31.962 30.300 -0.133 0.000 1.192 35 R HN 0.697 nan 8.270 nan 0.000 0.457 36 V N 3.429 123.125 119.914 -0.363 0.000 3.013 36 V HA 0.189 4.309 4.120 0.001 0.000 0.238 36 V C 0.567 176.623 176.094 -0.063 0.000 1.161 36 V CA 0.618 62.790 62.300 -0.213 0.000 1.170 36 V CB 0.484 32.230 31.823 -0.128 0.000 0.917 36 V HN 0.740 nan 8.190 nan 0.000 0.478 37 M N 1.191 120.775 119.600 -0.027 0.000 2.464 37 M HA 0.610 5.091 4.480 0.001 0.000 0.308 37 M C -1.199 175.108 176.300 0.012 0.000 1.127 37 M CA -0.783 54.533 55.300 0.027 0.000 0.913 37 M CB 2.256 34.908 32.600 0.088 0.000 1.689 37 M HN 0.250 nan 8.290 nan 0.000 0.445 38 D N 2.368 122.785 120.400 0.029 0.000 2.411 38 D HA 0.240 4.880 4.640 0.001 0.000 0.251 38 D C 0.463 176.791 176.300 0.047 0.000 1.201 38 D CA -0.397 53.618 54.000 0.025 0.000 0.996 38 D CB 0.661 41.471 40.800 0.018 0.000 1.101 38 D HN 0.756 nan 8.370 nan 0.000 0.504 39 R N -1.123 119.404 120.500 0.044 0.000 2.249 39 R HA -0.094 4.247 4.340 0.001 0.000 0.230 39 R C 1.094 177.449 176.300 0.091 0.000 1.121 39 R CA 0.967 57.112 56.100 0.075 0.000 0.997 39 R CB -0.088 30.245 30.300 0.055 0.000 0.867 39 R HN 0.463 nan 8.270 nan 0.000 0.465 40 Q N -0.767 119.046 119.800 0.020 0.000 2.280 40 Q HA 0.140 4.480 4.340 0.001 0.000 0.201 40 Q C 0.861 176.875 176.000 0.023 0.000 0.890 40 Q CA 0.616 56.363 55.803 -0.093 0.000 0.947 40 Q CB 1.359 30.030 28.738 -0.112 0.000 1.081 40 Q HN 0.482 nan 8.270 nan 0.000 0.502 41 G N 1.416 110.301 108.800 0.141 0.000 2.143 41 G HA2 -0.220 3.740 3.960 0.001 0.000 0.248 41 G HA3 -0.220 3.740 3.960 0.001 0.000 0.248 41 G C -0.021 175.011 174.900 0.220 0.000 0.991 41 G CA -0.011 45.219 45.100 0.217 0.000 0.689 41 G HN 0.208 nan 8.290 nan 0.000 0.522 42 Q N 0.064 119.940 119.800 0.127 0.000 2.257 42 Q HA 0.453 4.793 4.340 0.001 0.000 0.255 42 Q C 0.755 176.818 176.000 0.105 0.000 0.920 42 Q CA -0.801 55.067 55.803 0.108 0.000 0.927 42 Q CB 1.422 30.187 28.738 0.045 0.000 1.229 42 Q HN 0.297 nan 8.270 nan 0.000 0.433 43 I N 4.006 124.645 120.570 0.116 0.000 2.581 43 I HA -0.072 4.099 4.170 0.001 0.000 0.285 43 I C 1.657 177.792 176.117 0.029 0.000 1.129 43 I CA 0.379 61.715 61.300 0.061 0.000 1.397 43 I CB -0.077 37.945 38.000 0.038 0.000 1.399 43 I HN 0.664 nan 8.210 nan 0.000 0.537 44 I N 4.975 125.552 120.570 0.012 0.000 2.353 44 I HA -0.154 4.016 4.170 0.001 0.000 0.248 44 I C 0.875 176.998 176.117 0.011 0.000 1.119 44 I CA 1.051 62.356 61.300 0.008 0.000 1.417 44 I CB -0.106 37.893 38.000 -0.002 0.000 1.078 44 I HN 0.596 nan 8.210 nan 0.000 0.421 45 N N 0.022 118.726 118.700 0.008 0.000 2.549 45 N HA 0.210 4.950 4.740 0.001 0.000 0.281 45 N C -2.164 173.350 175.510 0.007 0.000 1.084 45 N CA -1.989 51.072 53.050 0.018 0.000 0.862 45 N CB 1.716 40.224 38.487 0.035 0.000 1.333 45 N HN -0.275 nan 8.380 nan 0.000 0.523 46 P HA -0.171 nan 4.420 nan 0.000 0.217 46 P C 1.101 178.409 177.300 0.014 0.000 1.151 46 P CA 1.525 64.635 63.100 0.016 0.000 0.849 46 P CB 0.250 31.979 31.700 0.049 0.000 0.787 47 S N -1.406 114.312 115.700 0.030 0.000 2.507 47 S HA -0.091 4.379 4.470 0.001 0.000 0.235 47 S C 1.469 176.081 174.600 0.021 0.000 0.988 47 S CA 0.862 59.085 58.200 0.037 0.000 0.944 47 S CB -0.708 62.516 63.200 0.041 0.000 0.762 47 S HN 0.133 nan 8.310 nan 0.000 0.526 48 E N 1.211 121.415 120.200 0.007 0.000 2.481 48 E HA 0.174 4.525 4.350 0.001 0.000 0.198 48 E C -0.291 176.258 176.600 -0.085 0.000 1.027 48 E CA -0.052 56.364 56.400 0.026 0.000 0.900 48 E CB -0.146 29.619 29.700 0.107 0.000 0.993 48 E HN 0.533 nan 8.360 nan 0.000 0.482 49 D N 2.423 122.688 120.400 -0.225 0.000 2.417 49 D HA -0.000 4.640 4.640 0.001 0.000 0.250 49 D C -1.370 174.604 176.300 -0.542 0.000 1.166 49 D CA -1.660 52.047 54.000 -0.489 0.000 0.881 49 D CB 1.478 41.845 40.800 -0.721 0.000 1.164 49 D HN -0.074 nan 8.370 nan 0.000 0.467 50 P HA -0.064 nan 4.420 nan 0.000 0.236 50 P C -0.290 176.905 177.300 -0.174 0.000 1.177 50 P CA 0.226 63.189 63.100 -0.229 0.000 0.773 50 P CB 0.065 31.674 31.700 -0.152 0.000 0.878 51 H N -0.941 118.012 119.070 -0.194 0.000 2.604 51 H HA -0.124 4.432 4.556 0.001 0.000 0.321 51 H C 0.183 175.486 175.328 -0.041 0.000 1.132 51 H CA 0.168 56.170 56.048 -0.077 0.000 1.129 51 H CB -2.377 27.380 29.762 -0.009 0.000 1.526 51 H HN 0.300 nan 8.280 nan 0.000 0.415 52 L N 1.233 122.427 121.223 -0.048 0.000 2.461 52 L HA 0.147 4.488 4.340 0.001 0.000 0.272 52 L C -1.198 175.749 176.870 0.127 0.000 1.197 52 L CA -1.588 53.240 54.840 -0.021 0.000 0.836 52 L CB 0.172 42.152 42.059 -0.132 0.000 1.105 52 L HN 0.010 nan 8.230 nan 0.000 0.477 53 P HA 0.026 nan 4.420 nan 0.000 0.269 53 P C 0.243 177.471 177.300 -0.121 0.000 1.209 53 P CA -0.368 62.738 63.100 0.010 0.000 0.776 53 P CB 0.624 32.312 31.700 -0.020 0.000 0.876 54 K N 2.245 122.360 120.400 -0.476 0.000 2.089 54 K HA -0.279 4.041 4.320 0.001 0.000 0.210 54 K C 1.732 178.052 176.600 -0.466 0.000 1.048 54 K CA 1.975 57.623 56.287 -1.064 0.000 0.926 54 K CB -0.110 31.506 32.500 -1.473 0.000 0.714 54 K HN 0.516 nan 8.250 nan 0.000 0.448 55 E N 0.551 120.580 120.200 -0.286 0.000 2.077 55 E HA -0.257 4.093 4.350 0.001 0.000 0.193 55 E C 2.006 178.558 176.600 -0.080 0.000 0.989 55 E CA 1.516 57.820 56.400 -0.160 0.000 0.800 55 E CB 0.029 29.661 29.700 -0.113 0.000 0.746 55 E HN 0.253 nan 8.360 nan 0.000 0.452 56 K N -0.049 120.328 120.400 -0.037 0.000 2.025 56 K HA -0.104 4.216 4.320 0.001 0.000 0.207 56 K C 2.017 178.664 176.600 0.077 0.000 1.049 56 K CA 1.349 57.662 56.287 0.043 0.000 0.933 56 K CB 0.020 32.551 32.500 0.053 0.000 0.714 56 K HN 0.021 nan 8.250 nan 0.000 0.438 57 V N 1.604 121.574 119.914 0.094 0.000 2.407 57 V HA -0.238 3.882 4.120 0.001 0.000 0.248 57 V C 2.262 178.421 176.094 0.110 0.000 1.055 57 V CA 1.575 63.991 62.300 0.194 0.000 1.049 57 V CB -0.418 31.687 31.823 0.469 0.000 0.662 57 V HN 0.329 nan 8.190 nan 0.000 0.455 58 L N -0.130 121.098 121.223 0.008 0.000 2.131 58 L HA -0.194 4.146 4.340 0.001 0.000 0.210 58 L C 2.586 179.400 176.870 -0.093 0.000 1.092 58 L CA 1.778 56.560 54.840 -0.095 0.000 0.759 58 L CB -0.541 41.431 42.059 -0.144 0.000 0.903 58 L HN 0.337 nan 8.230 nan 0.000 0.435 59 K N 0.629 121.008 120.400 -0.034 0.000 2.097 59 K HA -0.155 4.166 4.320 0.001 0.000 0.205 59 K C 2.113 178.764 176.600 0.084 0.000 1.050 59 K CA 1.028 57.309 56.287 -0.011 0.000 0.938 59 K CB 0.021 32.529 32.500 0.013 0.000 0.718 59 K HN 0.233 nan 8.250 nan 0.000 0.442 60 L N -0.089 121.216 121.223 0.137 0.000 1.994 60 L HA -0.207 4.134 4.340 0.001 0.000 0.208 60 L C 2.502 179.407 176.870 0.060 0.000 1.071 60 L CA 1.484 56.405 54.840 0.134 0.000 0.745 60 L CB -0.735 41.371 42.059 0.078 0.000 0.892 60 L HN 0.233 nan 8.230 nan 0.000 0.431 61 Y N 1.130 121.364 120.300 -0.110 0.000 2.128 61 Y HA -0.282 4.269 4.550 0.001 0.000 0.284 61 Y C 2.604 178.411 175.900 -0.155 0.000 1.154 61 Y CA 1.686 59.673 58.100 -0.187 0.000 1.149 61 Y CB -0.116 38.117 38.460 -0.378 0.000 0.976 61 Y HN -0.003 nan 8.280 nan 0.000 0.505 62 K N -0.667 119.586 120.400 -0.245 0.000 2.148 62 K HA -0.116 4.204 4.320 0.001 0.000 0.204 62 K C 2.268 178.917 176.600 0.082 0.000 1.050 62 K CA 1.347 57.486 56.287 -0.246 0.000 0.942 62 K CB -0.180 31.962 32.500 -0.597 0.000 0.724 62 K HN 0.214 nan 8.250 nan 0.000 0.446 63 S N 1.210 116.939 115.700 0.047 0.000 2.356 63 S HA -0.099 4.371 4.470 0.001 0.000 0.223 63 S C 1.947 176.590 174.600 0.073 0.000 1.032 63 S CA 1.223 59.489 58.200 0.111 0.000 1.005 63 S CB -0.095 63.207 63.200 0.171 0.000 0.867 63 S HN 0.242 nan 8.310 nan 0.000 0.449 64 M N 1.230 120.835 119.600 0.009 0.000 2.086 64 M HA -0.126 4.355 4.480 0.001 0.000 0.261 64 M C 2.629 178.910 176.300 -0.032 0.000 1.067 64 M CA 1.870 57.160 55.300 -0.017 0.000 1.116 64 M CB -1.248 31.320 32.600 -0.053 0.000 1.348 64 M HN 0.528 nan 8.290 nan 0.000 0.407 65 T N -0.656 113.838 114.554 -0.099 0.000 2.821 65 T HA -0.104 4.246 4.350 0.001 0.000 0.267 65 T C 1.678 176.395 174.700 0.028 0.000 1.046 65 T CA 0.841 62.913 62.100 -0.046 0.000 1.139 65 T CB -0.535 68.311 68.868 -0.037 0.000 0.871 65 T HN 0.223 nan 8.240 nan 0.000 0.454 66 L N 0.541 121.836 121.223 0.119 0.000 2.093 66 L HA 0.235 4.575 4.340 0.001 0.000 0.208 66 L C 2.260 179.117 176.870 -0.022 0.000 1.085 66 L CA 1.233 56.100 54.840 0.044 0.000 0.755 66 L CB -1.054 41.107 42.059 0.170 0.000 0.904 66 L HN 0.281 nan 8.230 nan 0.000 0.435 67 L N -0.014 121.201 121.223 -0.015 0.000 2.046 67 L HA -0.230 4.111 4.340 0.001 0.000 0.208 67 L C 2.355 179.209 176.870 -0.027 0.000 1.077 67 L CA 1.886 56.683 54.840 -0.072 0.000 0.747 67 L CB -1.113 40.914 42.059 -0.053 0.000 0.896 67 L HN 0.496 nan 8.230 nan 0.000 0.432 68 N N -1.219 117.498 118.700 0.027 0.000 2.120 68 N HA -0.184 4.556 4.740 0.001 0.000 0.188 68 N C 1.578 177.122 175.510 0.056 0.000 1.024 68 N CA 1.956 55.068 53.050 0.104 0.000 0.852 68 N CB 0.005 38.531 38.487 0.065 0.000 1.003 68 N HN 0.438 nan 8.380 nan 0.000 0.424 69 T N 1.391 115.927 114.554 -0.030 0.000 2.746 69 T HA -0.128 4.222 4.350 0.001 0.000 0.267 69 T C 1.948 176.603 174.700 -0.075 0.000 1.039 69 T CA 1.229 63.283 62.100 -0.076 0.000 1.142 69 T CB -0.135 68.645 68.868 -0.146 0.000 0.866 69 T HN 0.293 nan 8.240 nan 0.000 0.444 70 M N 0.946 120.499 119.600 -0.079 0.000 2.117 70 M HA -0.140 4.340 4.480 0.001 0.000 0.262 70 M C 1.714 177.963 176.300 -0.085 0.000 1.065 70 M CA 1.716 56.960 55.300 -0.093 0.000 1.114 70 M CB -0.175 32.343 32.600 -0.136 0.000 1.361 70 M HN 0.012 nan 8.290 nan 0.000 0.408 71 D N 0.289 120.679 120.400 -0.016 0.000 2.133 71 D HA -0.170 4.470 4.640 0.001 0.000 0.195 71 D C 2.037 178.356 176.300 0.032 0.000 0.997 71 D CA 1.367 55.392 54.000 0.041 0.000 0.840 71 D CB -0.252 40.546 40.800 -0.003 0.000 0.947 71 D HN 0.427 nan 8.370 nan 0.000 0.452 72 R N -0.060 120.489 120.500 0.082 0.000 2.081 72 R HA -0.044 4.296 4.340 0.001 0.000 0.235 72 R C 2.553 178.839 176.300 -0.024 0.000 1.131 72 R CA 0.820 56.966 56.100 0.076 0.000 0.960 72 R CB -0.275 30.038 30.300 0.020 0.000 0.856 72 R HN 0.269 nan 8.270 nan 0.000 0.436 73 I N 0.695 121.185 120.570 -0.132 0.000 2.286 73 I HA -0.239 3.932 4.170 0.001 0.000 0.245 73 I C 2.191 178.144 176.117 -0.273 0.000 1.104 73 I CA 1.128 62.274 61.300 -0.257 0.000 1.397 73 I CB -0.164 37.625 38.000 -0.351 0.000 1.072 73 I HN 0.113 nan 8.210 nan 0.000 0.417 74 L N -0.636 120.390 121.223 -0.327 0.000 2.141 74 L HA -0.222 4.118 4.340 0.001 0.000 0.209 74 L C 2.649 179.143 176.870 -0.626 0.000 1.094 74 L CA 1.218 55.734 54.840 -0.540 0.000 0.763 74 L CB -0.670 40.779 42.059 -1.017 0.000 0.908 74 L HN 0.272 nan 8.230 nan 0.000 0.437 75 Y N 1.440 121.411 120.300 -0.548 0.000 2.145 75 Y HA -0.320 4.230 4.550 0.001 0.000 0.286 75 Y C 2.635 178.448 175.900 -0.145 0.000 1.145 75 Y CA 2.090 60.045 58.100 -0.242 0.000 1.148 75 Y CB -0.041 38.384 38.460 -0.058 0.000 0.981 75 Y HN 0.149 nan 8.280 nan 0.000 0.507 76 E N -0.135 120.026 120.200 -0.064 0.000 2.118 76 E HA -0.203 4.147 4.350 0.001 0.000 0.195 76 E C 2.460 178.971 176.600 -0.148 0.000 0.992 76 E CA 1.631 57.971 56.400 -0.099 0.000 0.804 76 E CB -0.723 28.947 29.700 -0.050 0.000 0.741 76 E HN 0.374 nan 8.360 nan 0.000 0.458 77 S N -0.636 114.991 115.700 -0.123 0.000 2.370 77 S HA -0.218 4.252 4.470 0.001 0.000 0.226 77 S C 1.913 176.456 174.600 -0.095 0.000 1.033 77 S CA 1.555 59.753 58.200 -0.004 0.000 1.011 77 S CB -0.363 62.942 63.200 0.176 0.000 0.852 77 S HN 0.369 nan 8.310 nan 0.000 0.457 78 Q N 0.846 120.522 119.800 -0.207 0.000 2.084 78 Q HA -0.084 4.256 4.340 0.001 0.000 0.202 78 Q C 2.197 178.071 176.000 -0.209 0.000 0.978 78 Q CA 1.243 56.922 55.803 -0.208 0.000 0.844 78 Q CB -0.297 28.291 28.738 -0.250 0.000 0.898 78 Q HN 0.481 nan 8.270 nan 0.000 0.426 79 R N 0.288 120.608 120.500 -0.299 0.000 2.120 79 R HA -0.111 4.229 4.340 0.001 0.000 0.234 79 R C 1.942 178.175 176.300 -0.110 0.000 1.123 79 R CA 1.085 57.049 56.100 -0.227 0.000 0.975 79 R CB -0.307 29.839 30.300 -0.256 0.000 0.866 79 R HN 0.491 nan 8.270 nan 0.000 0.446 80 Q N -0.372 119.378 119.800 -0.083 0.000 2.403 80 Q HA 0.111 4.451 4.340 0.001 0.000 0.203 80 Q C 0.578 176.564 176.000 -0.024 0.000 0.932 80 Q CA 0.416 56.200 55.803 -0.033 0.000 0.945 80 Q CB 0.562 29.299 28.738 -0.002 0.000 1.045 80 Q HN 0.543 nan 8.270 nan 0.000 0.511 81 G N 1.647 110.420 108.800 -0.045 0.000 2.153 81 G HA2 -0.343 3.618 3.960 0.001 0.000 0.252 81 G HA3 -0.343 3.618 3.960 0.001 0.000 0.252 81 G C 0.764 175.646 174.900 -0.029 0.000 0.994 81 G CA 0.533 45.613 45.100 -0.033 0.000 0.698 81 G HN 0.357 nan 8.290 nan 0.000 0.521 82 R N -0.359 120.126 120.500 -0.025 0.000 2.153 82 R HA 0.240 4.580 4.340 0.001 0.000 0.218 82 R C 1.583 177.784 176.300 -0.166 0.000 1.072 82 R CA 1.439 57.534 56.100 -0.008 0.000 0.990 82 R CB -0.006 30.362 30.300 0.114 0.000 0.889 82 R HN 0.766 nan 8.270 nan 0.000 0.452 83 I N -2.972 117.467 120.570 -0.218 0.000 2.785 83 I HA 0.290 4.460 4.170 0.001 0.000 0.302 83 I C 0.931 176.977 176.117 -0.118 0.000 1.069 83 I CA -0.826 60.290 61.300 -0.306 0.000 1.045 83 I CB 2.284 40.038 38.000 -0.411 0.000 1.236 83 I HN -0.188 nan 8.210 nan 0.000 0.429 84 S N 2.967 118.634 115.700 -0.054 0.000 2.527 84 S HA 0.209 4.679 4.470 0.001 0.000 0.222 84 S C 0.001 174.688 174.600 0.146 0.000 0.985 84 S CA 0.213 58.429 58.200 0.026 0.000 0.921 84 S CB -0.307 62.905 63.200 0.020 0.000 0.772 84 S HN 0.725 nan 8.310 nan 0.000 0.529 85 F N -0.537 119.380 119.950 -0.056 0.000 2.744 85 F HA 0.629 5.157 4.527 0.001 0.000 0.311 85 F C -2.068 173.762 175.800 0.050 0.000 1.144 85 F CA -1.402 56.578 58.000 -0.033 0.000 0.938 85 F CB 0.887 39.852 39.000 -0.059 0.000 1.292 85 F HN 0.022 nan 8.300 nan 0.000 0.444 86 Y N 4.785 124.463 120.300 -1.037 0.000 2.565 86 Y HA 0.690 5.241 4.550 0.001 0.000 0.330 86 Y C -1.977 173.365 175.900 -0.931 0.000 1.150 86 Y CA -1.343 56.291 58.100 -0.776 0.000 1.055 86 Y CB 1.805 40.055 38.460 -0.350 0.000 1.337 86 Y HN 0.594 nan 8.280 nan 0.000 0.457 87 M N 5.191 123.974 119.600 -1.362 0.000 2.197 87 M HA 0.321 4.801 4.480 0.001 0.000 0.301 87 M C -0.313 175.444 176.300 -0.904 0.000 0.987 87 M CA -0.700 54.062 55.300 -0.897 0.000 0.921 87 M CB 1.844 34.016 32.600 -0.712 0.000 1.569 87 M HN 0.822 nan 8.290 nan 0.000 0.431 88 T N -1.005 113.237 114.554 -0.520 0.000 2.788 88 T HA 0.364 4.715 4.350 0.001 0.000 0.280 88 T C 0.639 175.066 174.700 -0.454 0.000 0.984 88 T CA -0.538 61.243 62.100 -0.532 0.000 0.972 88 T CB 1.197 69.483 68.868 -0.969 0.000 1.039 88 T HN 0.623 nan 8.240 nan 0.000 0.530 89 N N -0.475 117.964 118.700 -0.436 0.000 2.204 89 N HA 0.084 4.825 4.740 0.001 0.000 0.219 89 N C -0.791 174.683 175.510 -0.060 0.000 1.151 89 N CA -0.104 52.819 53.050 -0.212 0.000 0.867 89 N CB 0.145 38.539 38.487 -0.154 0.000 1.043 89 N HN 0.543 nan 8.380 nan 0.000 0.516 90 Y N 1.248 121.525 120.300 -0.039 0.000 2.805 90 Y HA 0.104 4.654 4.550 0.001 0.000 0.331 90 Y C 1.881 177.715 175.900 -0.109 0.000 1.241 90 Y CA 0.547 58.631 58.100 -0.027 0.000 1.546 90 Y CB -0.380 38.058 38.460 -0.037 0.000 1.248 90 Y HN 0.297 nan 8.280 nan 0.000 0.559 91 G N 2.312 111.106 108.800 -0.010 0.000 2.225 91 G HA2 -0.272 3.688 3.960 0.001 0.000 0.254 91 G HA3 -0.272 3.688 3.960 0.001 0.000 0.254 91 G C 0.835 175.614 174.900 -0.201 0.000 0.988 91 G CA 0.305 45.204 45.100 -0.335 0.000 0.625 91 G HN 0.540 nan 8.290 nan 0.000 0.527 92 E N 0.163 120.338 120.200 -0.042 0.000 2.538 92 E HA 0.209 4.560 4.350 0.001 0.000 0.207 92 E C 1.707 178.389 176.600 0.136 0.000 1.002 92 E CA 0.440 56.891 56.400 0.085 0.000 0.952 92 E CB 0.323 30.129 29.700 0.176 0.000 1.031 92 E HN 0.638 nan 8.360 nan 0.000 0.476 93 E N 0.672 120.898 120.200 0.043 0.000 2.077 93 E HA -0.121 4.230 4.350 0.001 0.000 0.193 93 E C 2.071 178.690 176.600 0.031 0.000 0.989 93 E CA 1.427 57.860 56.400 0.056 0.000 0.800 93 E CB -0.352 29.390 29.700 0.070 0.000 0.746 93 E HN 0.292 nan 8.360 nan 0.000 0.452 94 G N 0.448 109.235 108.800 -0.022 0.000 2.394 94 G HA2 -0.265 3.696 3.960 0.001 0.000 0.215 94 G HA3 -0.265 3.696 3.960 0.001 0.000 0.215 94 G C 1.771 176.648 174.900 -0.038 0.000 1.165 94 G CA 1.441 46.518 45.100 -0.039 0.000 0.784 94 G HN 0.425 nan 8.290 nan 0.000 0.535 95 T N -0.957 113.568 114.554 -0.048 0.000 2.746 95 T HA -0.156 4.194 4.350 0.001 0.000 0.267 95 T C 2.075 176.543 174.700 -0.387 0.000 1.039 95 T CA 1.778 63.812 62.100 -0.109 0.000 1.142 95 T CB -0.530 68.290 68.868 -0.080 0.000 0.866 95 T HN 0.442 nan 8.240 nan 0.000 0.444 96 H N 1.100 120.093 119.070 -0.129 0.000 2.372 96 H HA 0.191 4.747 4.556 0.001 0.000 0.301 96 H C 2.633 177.879 175.328 -0.136 0.000 1.065 96 H CA 1.429 57.350 56.048 -0.211 0.000 1.364 96 H CB -0.347 29.272 29.762 -0.238 0.000 1.406 96 H HN 0.391 nan 8.280 nan 0.000 0.521 97 V N -1.684 118.231 119.914 0.001 0.000 2.379 97 V HA 0.017 4.137 4.120 0.001 0.000 0.245 97 V C 2.372 178.374 176.094 -0.153 0.000 1.044 97 V CA 1.765 64.038 62.300 -0.044 0.000 1.036 97 V CB -1.147 30.695 31.823 0.032 0.000 0.664 97 V HN 0.431 nan 8.190 nan 0.000 0.453 98 G N 1.153 109.909 108.800 -0.073 0.000 2.418 98 G HA2 -0.266 3.695 3.960 0.001 0.000 0.217 98 G HA3 -0.266 3.695 3.960 0.001 0.000 0.217 98 G C 1.855 176.768 174.900 0.023 0.000 1.158 98 G CA 1.716 46.818 45.100 0.004 0.000 0.771 98 G HN 0.800 nan 8.290 nan 0.000 0.545 99 S N 1.136 116.796 115.700 -0.066 0.000 2.387 99 S HA 0.230 4.701 4.470 0.001 0.000 0.226 99 S C 2.615 177.169 174.600 -0.078 0.000 1.026 99 S CA 1.315 59.466 58.200 -0.081 0.000 0.972 99 S CB -0.447 62.572 63.200 -0.302 0.000 0.814 99 S HN 0.563 nan 8.310 nan 0.000 0.477 100 A N 2.131 124.886 122.820 -0.108 0.000 1.933 100 A HA 0.282 4.603 4.320 0.001 0.000 0.218 100 A C 2.472 179.886 177.584 -0.282 0.000 1.175 100 A CA 1.661 53.636 52.037 -0.103 0.000 0.628 100 A CB -1.382 17.592 19.000 -0.045 0.000 0.814 100 A HN 0.865 nan 8.150 nan 0.000 0.444 101 A N -0.482 122.014 122.820 -0.540 0.000 2.015 101 A HA 0.252 4.572 4.320 0.001 0.000 0.219 101 A C 2.232 179.889 177.584 0.122 0.000 1.163 101 A CA 1.658 53.441 52.037 -0.422 0.000 0.646 101 A CB -0.617 18.211 19.000 -0.287 0.000 0.806 101 A HN 1.035 nan 8.150 nan 0.000 0.448 102 A N -0.968 121.871 122.820 0.032 0.000 2.218 102 A HA 0.467 4.787 4.320 0.001 0.000 0.209 102 A C 0.856 178.393 177.584 -0.079 0.000 1.168 102 A CA -0.050 51.889 52.037 -0.162 0.000 0.804 102 A CB -0.241 18.484 19.000 -0.459 0.000 0.834 102 A HN 0.424 nan 8.150 nan 0.000 0.482 103 L N -0.012 121.206 121.223 -0.008 0.000 2.416 103 L HA 0.352 4.692 4.340 0.001 0.000 0.262 103 L C -0.534 176.369 176.870 0.056 0.000 1.093 103 L CA -1.062 53.787 54.840 0.015 0.000 0.801 103 L CB 0.602 42.688 42.059 0.046 0.000 1.191 103 L HN 0.047 nan 8.230 nan 0.000 0.459 104 D N 0.102 120.522 120.400 0.033 0.000 2.313 104 D HA 0.102 4.742 4.640 0.001 0.000 0.247 104 D C 0.794 177.127 176.300 0.055 0.000 1.094 104 D CA -0.120 53.905 54.000 0.040 0.000 0.925 104 D CB 0.869 41.672 40.800 0.004 0.000 1.188 104 D HN 0.410 nan 8.370 nan 0.000 0.430 105 N N -0.724 118.019 118.700 0.072 0.000 2.272 105 N HA -0.158 4.582 4.740 0.001 0.000 0.185 105 N C 1.275 176.811 175.510 0.044 0.000 1.014 105 N CA 1.312 54.422 53.050 0.099 0.000 0.870 105 N CB 0.003 38.552 38.487 0.104 0.000 0.975 105 N HN 0.448 nan 8.380 nan 0.000 0.433 106 T N -2.743 111.747 114.554 -0.108 0.000 3.107 106 T HA 0.080 4.430 4.350 0.001 0.000 0.249 106 T C 0.104 174.574 174.700 -0.383 0.000 1.096 106 T CA -0.284 61.531 62.100 -0.475 0.000 1.012 106 T CB 0.012 68.642 68.868 -0.396 0.000 0.977 106 T HN -0.092 nan 8.240 nan 0.000 0.527 107 D N 2.079 122.404 120.400 -0.124 0.000 2.458 107 D HA 0.194 4.835 4.640 0.001 0.000 0.243 107 D C -0.129 176.177 176.300 0.010 0.000 1.146 107 D CA -0.275 53.697 54.000 -0.046 0.000 0.877 107 D CB 0.829 41.630 40.800 0.000 0.000 1.176 107 D HN 0.189 nan 8.370 nan 0.000 0.461 108 L N 3.463 124.709 121.223 0.039 0.000 2.331 108 L HA 0.182 4.522 4.340 0.001 0.000 0.278 108 L C -0.709 176.224 176.870 0.103 0.000 1.106 108 L CA -0.159 54.732 54.840 0.085 0.000 0.824 108 L CB 1.210 43.339 42.059 0.117 0.000 1.142 108 L HN 0.089 nan 8.230 nan 0.000 0.443 109 V N 5.895 125.816 119.914 0.010 0.000 2.459 109 V HA 0.468 4.589 4.120 0.001 0.000 0.295 109 V C -0.512 175.430 176.094 -0.253 0.000 1.029 109 V CA -0.451 61.855 62.300 0.011 0.000 0.874 109 V CB 1.345 33.201 31.823 0.055 0.000 0.985 109 V HN 0.505 nan 8.190 nan 0.000 0.438 110 F N 2.294 122.190 119.950 -0.091 0.000 2.532 110 F HA 0.896 5.424 4.527 0.001 0.000 0.321 110 F C 0.722 176.525 175.800 0.005 0.000 1.089 110 F CA -0.188 57.744 58.000 -0.113 0.000 0.926 110 F CB 2.370 41.353 39.000 -0.027 0.000 1.168 110 F HN 0.678 nan 8.300 nan 0.000 0.459 111 G N 1.271 110.127 108.800 0.094 0.000 2.846 111 G HA2 0.512 4.472 3.960 0.001 0.000 0.299 111 G HA3 0.512 4.472 3.960 0.001 0.000 0.299 111 G C -1.384 173.572 174.900 0.094 0.000 1.242 111 G CA -0.195 45.012 45.100 0.178 0.000 0.800 111 G HN 0.488 nan 8.290 nan 0.000 0.538 112 Q N -2.515 117.329 119.800 0.074 0.000 3.061 112 Q HA 0.432 4.773 4.340 0.001 0.000 0.217 112 Q C 0.577 176.549 176.000 -0.047 0.000 1.149 112 Q CA -0.138 55.608 55.803 -0.094 0.000 0.397 112 Q CB -0.119 28.560 28.738 -0.099 0.000 5.498 112 Q HN 0.397 nan 8.270 nan 0.000 0.291 113 Y N 0.061 120.357 120.300 -0.007 0.000 2.462 113 Y HA 0.362 4.913 4.550 0.001 0.000 0.261 113 Y C 0.582 176.419 175.900 -0.105 0.000 1.146 113 Y CA 0.317 58.376 58.100 -0.068 0.000 1.283 113 Y CB 0.794 39.227 38.460 -0.045 0.000 1.090 113 Y HN 0.163 nan 8.280 nan 0.000 0.526 114 R N 0.136 120.652 120.500 0.027 0.000 2.652 114 R HA 0.200 4.540 4.340 0.001 0.000 0.372 114 R C -0.055 175.874 176.300 -0.617 0.000 1.104 114 R CA 0.105 56.096 56.100 -0.182 0.000 1.072 114 R CB 0.236 30.495 30.300 -0.068 0.000 1.367 114 R HN 0.204 nan 8.270 nan 0.000 0.577 115 E N 0.387 120.356 120.200 -0.384 0.000 2.501 115 E HA 0.236 4.586 4.350 0.001 0.000 0.200 115 E C 1.329 177.819 176.600 -0.183 0.000 1.016 115 E CA 0.053 56.166 56.400 -0.479 0.000 0.921 115 E CB 0.683 30.331 29.700 -0.086 0.000 1.034 115 E HN 0.224 nan 8.360 nan 0.000 0.468 116 A N 0.448 123.192 122.820 -0.127 0.000 2.024 116 A HA -0.112 4.209 4.320 0.001 0.000 0.220 116 A C 2.260 179.806 177.584 -0.064 0.000 1.164 116 A CA 1.669 53.672 52.037 -0.056 0.000 0.643 116 A CB -0.889 18.064 19.000 -0.079 0.000 0.806 116 A HN 0.374 nan 8.150 nan 0.000 0.451 117 G N -0.749 107.993 108.800 -0.098 0.000 2.448 117 G HA2 -0.059 3.901 3.960 0.001 0.000 0.219 117 G HA3 -0.059 3.901 3.960 0.001 0.000 0.219 117 G C 1.416 176.370 174.900 0.090 0.000 1.127 117 G CA 1.124 46.234 45.100 0.016 0.000 0.766 117 G HN 0.328 nan 8.290 nan 0.000 0.552 118 V N 0.646 120.592 119.914 0.052 0.000 2.307 118 V HA -0.079 4.042 4.120 0.001 0.000 0.245 118 V C 2.861 179.014 176.094 0.098 0.000 1.045 118 V CA 1.279 63.656 62.300 0.129 0.000 1.024 118 V CB -0.363 31.589 31.823 0.215 0.000 0.651 118 V HN 0.341 nan 8.190 nan 0.000 0.449 119 L N -1.203 119.948 121.223 -0.120 0.000 2.056 119 L HA -0.210 4.130 4.340 0.001 0.000 0.207 119 L C 2.498 179.416 176.870 0.080 0.000 1.078 119 L CA 1.649 56.346 54.840 -0.239 0.000 0.749 119 L CB -0.458 41.170 42.059 -0.718 0.000 0.901 119 L HN 0.357 nan 8.230 nan 0.000 0.433 120 M N -0.937 118.816 119.600 0.255 0.000 2.117 120 M HA -0.287 4.194 4.480 0.001 0.000 0.262 120 M C 2.181 178.592 176.300 0.186 0.000 1.065 120 M CA 1.876 57.348 55.300 0.286 0.000 1.114 120 M CB -0.629 32.089 32.600 0.198 0.000 1.361 120 M HN 0.190 nan 8.290 nan 0.000 0.408 121 Y N 0.347 120.700 120.300 0.088 0.000 2.274 121 Y HA -0.096 4.455 4.550 0.001 0.000 0.290 121 Y C 1.546 177.492 175.900 0.076 0.000 1.145 121 Y CA 1.695 59.841 58.100 0.077 0.000 1.203 121 Y CB -0.077 38.429 38.460 0.077 0.000 0.984 121 Y HN 0.189 nan 8.280 nan 0.000 0.533 122 R N 0.876 121.444 120.500 0.112 0.000 2.346 122 R HA -0.020 4.320 4.340 0.001 0.000 0.225 122 R C -0.467 175.839 176.300 0.012 0.000 0.987 122 R CA 0.768 56.901 56.100 0.055 0.000 1.106 122 R CB -0.264 30.109 30.300 0.122 0.000 1.090 122 R HN 0.322 nan 8.270 nan 0.000 0.502 123 D N -0.426 119.972 120.400 -0.003 0.000 2.870 123 D HA -0.250 4.390 4.640 0.001 0.000 0.228 123 D C -0.735 175.583 176.300 0.030 0.000 1.147 123 D CA 0.960 54.964 54.000 0.007 0.000 0.757 123 D CB -1.460 39.320 40.800 -0.033 0.000 1.091 123 D HN 0.294 nan 8.370 nan 0.000 0.429 124 Y N 0.880 121.091 120.300 -0.149 0.000 2.526 124 Y HA 0.297 4.847 4.550 0.001 0.000 0.330 124 Y C -1.859 173.885 175.900 -0.260 0.000 1.156 124 Y CA -1.723 56.181 58.100 -0.326 0.000 1.419 124 Y CB 0.549 38.603 38.460 -0.678 0.000 1.250 124 Y HN -0.127 nan 8.280 nan 0.000 0.540 125 P HA 0.017 nan 4.420 nan 0.000 0.265 125 P C 0.685 177.815 177.300 -0.283 0.000 1.193 125 P CA 0.298 63.183 63.100 -0.358 0.000 0.765 125 P CB 0.678 32.153 31.700 -0.375 0.000 0.823 126 L N 2.041 123.267 121.223 0.005 0.000 2.127 126 L HA -0.221 4.120 4.340 0.001 0.000 0.211 126 L C 2.265 179.180 176.870 0.076 0.000 1.089 126 L CA 1.626 56.567 54.840 0.168 0.000 0.757 126 L CB -0.572 41.550 42.059 0.105 0.000 0.899 126 L HN 0.536 nan 8.230 nan 0.000 0.434 127 E N 0.650 120.820 120.200 -0.050 0.000 2.153 127 E HA -0.217 4.133 4.350 0.001 0.000 0.194 127 E C 2.243 178.783 176.600 -0.101 0.000 0.988 127 E CA 1.022 57.380 56.400 -0.069 0.000 0.811 127 E CB 0.059 29.698 29.700 -0.101 0.000 0.746 127 E HN 0.529 nan 8.360 nan 0.000 0.466 128 L N -0.461 120.589 121.223 -0.288 0.000 2.162 128 L HA -0.024 4.317 4.340 0.001 0.000 0.205 128 L C 2.208 179.019 176.870 -0.099 0.000 1.086 128 L CA 0.243 54.869 54.840 -0.356 0.000 0.778 128 L CB -0.352 41.175 42.059 -0.887 0.000 0.928 128 L HN 0.130 nan 8.230 nan 0.000 0.446 129 F N 0.332 120.211 119.950 -0.117 0.000 2.095 129 F HA -0.250 4.278 4.527 0.001 0.000 0.298 129 F C 2.596 178.552 175.800 0.260 0.000 1.104 129 F CA 1.720 59.744 58.000 0.040 0.000 1.232 129 F CB -0.484 38.475 39.000 -0.069 0.000 0.987 129 F HN -0.024 nan 8.300 nan 0.000 0.475 130 M N -0.974 118.853 119.600 0.379 0.000 2.254 130 M HA -0.102 4.378 4.480 0.001 0.000 0.265 130 M C 2.366 178.858 176.300 0.321 0.000 1.066 130 M CA 1.327 56.837 55.300 0.351 0.000 1.123 130 M CB -0.418 32.323 32.600 0.235 0.000 1.388 130 M HN 0.152 nan 8.290 nan 0.000 0.425 131 A N -0.343 122.594 122.820 0.196 0.000 1.933 131 A HA -0.201 4.120 4.320 0.001 0.000 0.218 131 A C 2.117 179.828 177.584 0.211 0.000 1.175 131 A CA 1.437 53.564 52.037 0.150 0.000 0.628 131 A CB -0.622 18.417 19.000 0.065 0.000 0.814 131 A HN 0.453 nan 8.150 nan 0.000 0.444 132 Q N -0.221 119.751 119.800 0.286 0.000 2.049 132 Q HA -0.149 4.191 4.340 0.001 0.000 0.198 132 Q C 2.251 178.401 176.000 0.249 0.000 0.971 132 Q CA 1.983 57.963 55.803 0.294 0.000 0.833 132 Q CB -0.617 28.395 28.738 0.456 0.000 0.896 132 Q HN 0.663 nan 8.270 nan 0.000 0.434 133 C N -0.033 119.456 119.300 0.315 0.000 2.422 133 C HA -0.134 4.327 4.460 0.001 0.000 0.279 133 C C 2.344 177.326 174.990 -0.014 0.000 1.305 133 C CA 0.461 59.584 59.018 0.175 0.000 1.757 133 C CB -1.307 26.566 27.740 0.221 0.000 1.962 133 C HN 0.493 nan 8.230 nan 0.000 0.499 134 Y N 0.317 120.657 120.300 0.067 0.000 2.523 134 Y HA 0.240 4.790 4.550 0.001 0.000 0.279 134 Y C 2.006 177.895 175.900 -0.018 0.000 1.139 134 Y CA 0.851 58.946 58.100 -0.009 0.000 1.296 134 Y CB -0.456 37.959 38.460 -0.075 0.000 1.045 134 Y HN 0.373 nan 8.280 nan 0.000 0.538 135 G N 1.764 110.642 108.800 0.131 0.000 2.305 135 G HA2 -0.362 3.598 3.960 0.001 0.000 0.287 135 G HA3 -0.362 3.598 3.960 0.001 0.000 0.287 135 G C -0.130 174.800 174.900 0.051 0.000 1.036 135 G CA 0.429 45.577 45.100 0.081 0.000 0.887 135 G HN 0.540 nan 8.290 nan 0.000 0.505 136 N N -0.614 118.123 118.700 0.061 0.000 2.476 136 N HA 0.535 5.276 4.740 0.001 0.000 0.287 136 N C 1.906 177.417 175.510 0.002 0.000 1.262 136 N CA -0.610 52.437 53.050 -0.005 0.000 0.980 136 N CB 0.223 38.688 38.487 -0.037 0.000 1.163 136 N HN 0.631 nan 8.380 nan 0.000 0.592 137 I N -3.808 116.751 120.570 -0.018 0.000 2.530 137 I HA -0.124 4.047 4.170 0.001 0.000 0.257 137 I C 0.878 176.999 176.117 0.006 0.000 1.179 137 I CA 1.201 62.502 61.300 0.002 0.000 1.440 137 I CB -0.380 37.618 38.000 -0.004 0.000 1.087 137 I HN 0.311 nan 8.210 nan 0.000 0.440 138 S N -0.016 115.682 115.700 -0.004 0.000 2.562 138 S HA -0.027 4.443 4.470 0.001 0.000 0.221 138 S C 0.580 175.190 174.600 0.015 0.000 0.975 138 S CA 0.162 58.359 58.200 -0.006 0.000 0.918 138 S CB -0.613 62.570 63.200 -0.029 0.000 0.772 138 S HN 0.546 nan 8.310 nan 0.000 0.531 139 D N 1.423 121.848 120.400 0.041 0.000 2.358 139 D HA 0.113 4.753 4.640 0.001 0.000 0.258 139 D C 0.919 177.260 176.300 0.067 0.000 1.223 139 D CA 0.033 54.076 54.000 0.073 0.000 0.886 139 D CB 0.392 41.249 40.800 0.096 0.000 1.120 139 D HN 0.088 nan 8.370 nan 0.000 0.482 140 L N 3.139 124.406 121.223 0.073 0.000 2.362 140 L HA 0.049 4.389 4.340 0.001 0.000 0.219 140 L C 2.180 179.094 176.870 0.072 0.000 1.134 140 L CA 0.787 55.666 54.840 0.065 0.000 0.807 140 L CB -0.072 42.027 42.059 0.065 0.000 0.927 140 L HN 0.554 nan 8.230 nan 0.000 0.447 141 G N -0.684 108.171 108.800 0.091 0.000 2.920 141 G HA2 -0.092 3.869 3.960 0.001 0.000 0.208 141 G HA3 -0.092 3.869 3.960 0.001 0.000 0.208 141 G C 0.885 175.826 174.900 0.068 0.000 1.159 141 G CA -0.175 44.976 45.100 0.085 0.000 0.784 141 G HN 0.371 nan 8.290 nan 0.000 0.535 142 K N -1.466 118.975 120.400 0.068 0.000 3.088 142 K HA -0.207 4.113 4.320 0.001 0.000 0.273 142 K C 1.339 177.980 176.600 0.067 0.000 1.111 142 K CA 0.365 56.690 56.287 0.064 0.000 0.803 142 K CB -1.687 30.848 32.500 0.057 0.000 1.226 142 K HN 1.014 nan 8.250 nan 0.000 0.485 143 G N 0.055 108.896 108.800 0.069 0.000 2.168 143 G HA2 -0.391 3.570 3.960 0.001 0.000 0.257 143 G HA3 -0.391 3.570 3.960 0.001 0.000 0.257 143 G C 0.738 175.665 174.900 0.044 0.000 0.997 143 G CA 0.930 46.069 45.100 0.065 0.000 0.708 143 G HN 0.513 nan 8.290 nan 0.000 0.520 144 R N -0.670 119.847 120.500 0.029 0.000 2.127 144 R HA 0.127 4.467 4.340 0.001 0.000 0.217 144 R C 1.451 177.728 176.300 -0.039 0.000 1.074 144 R CA 0.866 56.965 56.100 -0.003 0.000 0.991 144 R CB 0.069 30.365 30.300 -0.007 0.000 0.895 144 R HN 0.544 nan 8.270 nan 0.000 0.450 145 Q N 0.795 120.569 119.800 -0.044 0.000 2.204 145 Q HA 0.286 4.626 4.340 0.001 0.000 0.254 145 Q C -0.098 175.790 176.000 -0.187 0.000 0.981 145 Q CA -0.662 55.056 55.803 -0.143 0.000 0.897 145 Q CB 1.920 30.584 28.738 -0.122 0.000 1.273 145 Q HN 0.085 nan 8.270 nan 0.000 0.464 146 M N -0.475 118.895 119.600 -0.383 0.000 2.167 146 M HA 0.335 4.815 4.480 0.001 0.000 0.300 146 M C -2.314 173.933 176.300 -0.087 0.000 1.171 146 M CA -1.391 53.747 55.300 -0.270 0.000 1.171 146 M CB -0.587 31.774 32.600 -0.397 0.000 1.396 146 M HN 0.127 nan 8.290 nan 0.000 0.466 147 P HA -0.001 nan 4.420 nan 0.000 0.267 147 P C 0.315 177.742 177.300 0.212 0.000 1.201 147 P CA 0.507 63.714 63.100 0.179 0.000 0.775 147 P CB 0.383 32.217 31.700 0.224 0.000 0.854 148 V N -1.290 118.517 119.914 -0.179 0.000 2.666 148 V HA -0.273 3.848 4.120 0.001 0.000 0.147 148 V C -0.207 175.514 176.094 -0.623 0.000 0.450 148 V CA 1.572 63.407 62.300 -0.776 0.000 1.232 148 V CB -3.245 28.306 31.823 -0.453 0.000 1.437 148 V HN 0.648 nan 8.190 nan 0.000 1.056 149 H N 0.677 119.535 119.070 -0.354 0.000 2.680 149 H HA 0.632 5.189 4.556 0.001 0.000 0.224 149 H C 0.168 175.476 175.328 -0.033 0.000 1.866 149 H CA -0.283 55.718 56.048 -0.078 0.000 1.302 149 H CB -0.371 29.403 29.762 0.020 0.000 1.709 149 H HN 0.701 nan 8.280 nan 0.000 0.537 150 Y N 0.031 120.467 120.300 0.227 0.000 2.314 150 Y HA 0.487 5.037 4.550 0.001 0.000 0.334 150 Y C 1.338 177.339 175.900 0.169 0.000 1.266 150 Y CA -0.463 57.718 58.100 0.135 0.000 1.391 150 Y CB 1.034 39.474 38.460 -0.032 0.000 1.306 150 Y HN 0.486 nan 8.280 nan 0.000 0.558 151 G N -0.758 108.182 108.800 0.234 0.000 2.755 151 G HA2 0.458 4.418 3.960 0.001 0.000 0.297 151 G HA3 0.458 4.418 3.960 0.001 0.000 0.297 151 G C -2.253 172.663 174.900 0.027 0.000 1.441 151 G CA -0.709 44.514 45.100 0.205 0.000 0.964 151 G HN 0.851 nan 8.290 nan 0.000 0.540 152 C N 3.383 122.692 119.300 0.015 0.000 2.727 152 C HA 0.566 5.027 4.460 0.001 0.000 0.369 152 C C 1.284 176.249 174.990 -0.043 0.000 1.067 152 C CA -0.718 58.273 59.018 -0.045 0.000 1.273 152 C CB 0.810 28.428 27.740 -0.203 0.000 1.778 152 C HN 1.022 nan 8.230 nan 0.000 0.467 153 K N 2.627 122.997 120.400 -0.050 0.000 2.057 153 K HA -0.146 4.175 4.320 0.001 0.000 0.206 153 K C 1.813 178.267 176.600 -0.244 0.000 1.050 153 K CA 2.059 58.279 56.287 -0.110 0.000 0.935 153 K CB -0.040 32.423 32.500 -0.061 0.000 0.715 153 K HN 0.893 nan 8.250 nan 0.000 0.439 154 E N 0.536 120.636 120.200 -0.166 0.000 2.118 154 E HA -0.186 4.165 4.350 0.001 0.000 0.195 154 E C 1.070 177.502 176.600 -0.281 0.000 0.992 154 E CA 1.110 57.395 56.400 -0.191 0.000 0.804 154 E CB 0.192 29.855 29.700 -0.062 0.000 0.741 154 E HN 0.247 nan 8.360 nan 0.000 0.458 155 R N -0.343 120.052 120.500 -0.175 0.000 2.466 155 R HA 0.116 4.456 4.340 0.001 0.000 0.279 155 R C -0.439 175.895 176.300 0.056 0.000 0.976 155 R CA -0.020 56.061 56.100 -0.032 0.000 1.081 155 R CB 0.163 30.470 30.300 0.012 0.000 1.215 155 R HN 0.254 nan 8.270 nan 0.000 0.546 156 H N -0.476 118.627 119.070 0.055 0.000 2.604 156 H HA -0.241 4.315 4.556 0.001 0.000 0.321 156 H C -0.999 174.351 175.328 0.037 0.000 1.132 156 H CA 0.877 56.943 56.048 0.029 0.000 1.129 156 H CB -1.671 28.112 29.762 0.035 0.000 1.526 156 H HN 0.247 nan 8.280 nan 0.000 0.415 157 F N 0.749 120.645 119.950 -0.090 0.000 2.513 157 F HA 0.371 4.899 4.527 0.001 0.000 0.358 157 F C -0.183 175.507 175.800 -0.182 0.000 1.118 157 F CA -0.771 57.156 58.000 -0.121 0.000 1.037 157 F CB 0.842 39.751 39.000 -0.153 0.000 1.276 157 F HN -0.084 nan 8.300 nan 0.000 0.446 158 V N 4.607 124.212 119.914 -0.515 0.000 2.585 158 V HA 0.032 4.153 4.120 0.001 0.000 0.296 158 V C 0.645 176.588 176.094 -0.252 0.000 1.035 158 V CA -0.091 61.936 62.300 -0.456 0.000 1.084 158 V CB 0.690 31.948 31.823 -0.941 0.000 0.953 158 V HN 0.767 nan 8.190 nan 0.000 0.483 159 T N 7.009 121.527 114.554 -0.059 0.000 2.849 159 T HA 0.051 4.401 4.350 0.001 0.000 0.289 159 T C 0.315 175.037 174.700 0.037 0.000 1.010 159 T CA -0.128 62.007 62.100 0.059 0.000 1.161 159 T CB -0.236 68.674 68.868 0.069 0.000 0.989 159 T HN 0.281 nan 8.240 nan 0.000 0.523 160 I N 3.645 124.269 120.570 0.089 0.000 2.692 160 I HA 0.164 4.334 4.170 0.001 0.000 0.284 160 I C 1.071 177.221 176.117 0.056 0.000 1.159 160 I CA 0.117 61.430 61.300 0.021 0.000 1.423 160 I CB 0.318 38.307 38.000 -0.018 0.000 1.380 160 I HN 0.799 nan 8.210 nan 0.000 0.580 161 S N 3.029 118.733 115.700 0.007 0.000 2.568 161 S HA 0.456 4.927 4.470 0.001 0.000 0.293 161 S C 0.643 175.247 174.600 0.006 0.000 1.089 161 S CA -0.625 57.635 58.200 0.100 0.000 0.945 161 S CB 1.805 65.040 63.200 0.057 0.000 1.077 161 S HN 0.483 nan 8.310 nan 0.000 0.485 162 S N 1.182 116.977 115.700 0.159 0.000 2.383 162 S HA 0.083 4.553 4.470 0.001 0.000 0.227 162 S C -1.922 172.661 174.600 -0.030 0.000 1.026 162 S CA 0.645 58.910 58.200 0.108 0.000 0.981 162 S CB -1.568 61.774 63.200 0.237 0.000 0.818 162 S HN 0.672 nan 8.310 nan 0.000 0.472 163 P HA 0.113 nan 4.420 nan 0.000 0.261 163 P C -0.509 176.753 177.300 -0.063 0.000 1.203 163 P CA 0.177 63.258 63.100 -0.031 0.000 0.767 163 P CB 0.108 31.792 31.700 -0.026 0.000 0.785 164 L N 2.740 123.929 121.223 -0.056 0.000 2.485 164 L HA 0.124 4.465 4.340 0.001 0.000 0.275 164 L C 1.466 178.296 176.870 -0.068 0.000 1.207 164 L CA 0.478 55.282 54.840 -0.061 0.000 0.855 164 L CB -0.234 41.815 42.059 -0.017 0.000 1.114 164 L HN 0.615 nan 8.230 nan 0.000 0.485 165 A N 0.928 123.706 122.820 -0.072 0.000 3.721 165 A HA -0.276 4.045 4.320 0.001 0.000 0.270 165 A C 1.712 179.202 177.584 -0.157 0.000 1.036 165 A CA 1.645 53.601 52.037 -0.136 0.000 1.102 165 A CB -2.355 16.532 19.000 -0.188 0.000 1.100 165 A HN 0.943 nan 8.150 nan 0.000 0.887 166 T N -0.974 113.515 114.554 -0.108 0.000 2.881 166 T HA -0.190 4.161 4.350 0.001 0.000 0.270 166 T C 1.773 176.412 174.700 -0.102 0.000 1.068 166 T CA 1.665 63.701 62.100 -0.106 0.000 1.131 166 T CB -0.435 68.392 68.868 -0.067 0.000 0.871 166 T HN 1.108 nan 8.240 nan 0.000 0.479 167 Q N 1.414 121.179 119.800 -0.057 0.000 2.369 167 Q HA 0.036 4.376 4.340 0.001 0.000 0.206 167 Q C 2.129 178.027 176.000 -0.169 0.000 0.963 167 Q CA 0.778 56.569 55.803 -0.020 0.000 0.894 167 Q CB -0.728 28.097 28.738 0.146 0.000 0.965 167 Q HN 0.624 nan 8.270 nan 0.000 0.475 168 I N 2.386 122.843 120.570 -0.189 0.000 2.163 168 I HA -0.156 4.015 4.170 0.001 0.000 0.240 168 I C -0.336 175.635 176.117 -0.243 0.000 1.081 168 I CA 1.267 62.435 61.300 -0.221 0.000 1.353 168 I CB -1.541 36.201 38.000 -0.430 0.000 1.054 168 I HN 0.154 nan 8.210 nan 0.000 0.407 169 P HA -0.133 nan 4.420 nan 0.000 0.222 169 P C 1.356 178.483 177.300 -0.289 0.000 1.153 169 P CA 1.352 64.254 63.100 -0.330 0.000 0.798 169 P CB -0.017 31.421 31.700 -0.436 0.000 0.796 170 Q N 0.209 119.829 119.800 -0.299 0.000 2.050 170 Q HA -0.094 4.247 4.340 0.001 0.000 0.202 170 Q C 2.465 178.110 176.000 -0.591 0.000 0.980 170 Q CA 1.741 57.361 55.803 -0.305 0.000 0.840 170 Q CB -0.733 27.895 28.738 -0.184 0.000 0.898 170 Q HN 0.184 nan 8.270 nan 0.000 0.424 171 A N 0.443 122.676 122.820 -0.977 0.000 1.940 171 A HA -0.155 4.166 4.320 0.001 0.000 0.219 171 A C 2.332 179.648 177.584 -0.446 0.000 1.176 171 A CA 1.412 52.738 52.037 -1.185 0.000 0.631 171 A CB -0.694 17.788 19.000 -0.864 0.000 0.814 171 A HN 0.220 nan 8.150 nan 0.000 0.446 172 V N -0.200 119.563 119.914 -0.252 0.000 2.358 172 V HA -0.167 3.954 4.120 0.001 0.000 0.246 172 V C 2.799 178.890 176.094 -0.005 0.000 1.047 172 V CA 1.912 64.167 62.300 -0.075 0.000 1.035 172 V CB -1.413 30.427 31.823 0.028 0.000 0.658 172 V HN 0.610 nan 8.190 nan 0.000 0.452 173 G N -0.408 108.367 108.800 -0.042 0.000 2.422 173 G HA2 -0.178 3.783 3.960 0.001 0.000 0.218 173 G HA3 -0.178 3.783 3.960 0.001 0.000 0.218 173 G C 1.745 176.698 174.900 0.088 0.000 1.146 173 G CA 0.977 46.102 45.100 0.043 0.000 0.769 173 G HN 0.601 nan 8.290 nan 0.000 0.547 174 A N 1.060 123.900 122.820 0.034 0.000 1.930 174 A HA 0.332 4.653 4.320 0.001 0.000 0.217 174 A C 2.772 180.411 177.584 0.093 0.000 1.175 174 A CA 2.051 54.158 52.037 0.117 0.000 0.627 174 A CB -0.625 18.527 19.000 0.254 0.000 0.815 174 A HN 0.703 nan 8.150 nan 0.000 0.443 175 A N -1.560 121.288 122.820 0.047 0.000 1.898 175 A HA -0.082 4.238 4.320 0.001 0.000 0.216 175 A C 2.115 179.727 177.584 0.046 0.000 1.181 175 A CA 1.549 53.603 52.037 0.029 0.000 0.620 175 A CB -0.779 18.208 19.000 -0.022 0.000 0.819 175 A HN 0.670 nan 8.150 nan 0.000 0.442 176 Y N 0.648 120.951 120.300 0.003 0.000 2.181 176 Y HA -0.127 4.424 4.550 0.001 0.000 0.288 176 Y C 2.656 178.568 175.900 0.019 0.000 1.146 176 Y CA 1.369 59.479 58.100 0.016 0.000 1.164 176 Y CB -0.428 38.049 38.460 0.028 0.000 0.982 176 Y HN 0.309 nan 8.280 nan 0.000 0.515 177 A N 0.215 123.104 122.820 0.115 0.000 1.933 177 A HA -0.103 4.217 4.320 0.001 0.000 0.218 177 A C 2.401 179.971 177.584 -0.024 0.000 1.175 177 A CA 1.719 53.789 52.037 0.055 0.000 0.628 177 A CB -1.433 17.631 19.000 0.107 0.000 0.814 177 A HN 0.585 nan 8.150 nan 0.000 0.444 178 A N 0.072 122.884 122.820 -0.013 0.000 1.902 178 A HA -0.190 4.130 4.320 0.001 0.000 0.217 178 A C 2.118 179.658 177.584 -0.073 0.000 1.181 178 A CA 2.101 54.122 52.037 -0.026 0.000 0.623 178 A CB -0.505 18.491 19.000 -0.008 0.000 0.818 178 A HN 0.586 nan 8.150 nan 0.000 0.443 179 K N -0.435 119.888 120.400 -0.128 0.000 2.032 179 K HA -0.191 4.129 4.320 0.001 0.000 0.209 179 K C 2.280 178.771 176.600 -0.182 0.000 1.048 179 K CA 1.642 57.826 56.287 -0.171 0.000 0.927 179 K CB -0.227 32.114 32.500 -0.266 0.000 0.712 179 K HN 0.411 nan 8.250 nan 0.000 0.441 180 R N -0.249 120.105 120.500 -0.243 0.000 2.096 180 R HA -0.090 4.251 4.340 0.001 0.000 0.235 180 R C 2.292 178.543 176.300 -0.082 0.000 1.127 180 R CA 1.221 57.218 56.100 -0.171 0.000 0.968 180 R CB -0.316 29.890 30.300 -0.156 0.000 0.861 180 R HN 0.300 nan 8.270 nan 0.000 0.440 181 A N 0.873 123.657 122.820 -0.060 0.000 2.119 181 A HA -0.125 4.195 4.320 0.001 0.000 0.217 181 A C 0.668 178.234 177.584 -0.031 0.000 1.153 181 A CA 0.455 52.474 52.037 -0.029 0.000 0.692 181 A CB -0.606 18.387 19.000 -0.012 0.000 0.799 181 A HN 0.634 nan 8.150 nan 0.000 0.458 182 N N -1.908 116.764 118.700 -0.046 0.000 2.688 182 N HA -0.204 4.537 4.740 0.001 0.000 0.258 182 N C 0.235 175.729 175.510 -0.027 0.000 1.016 182 N CA 0.223 53.249 53.050 -0.039 0.000 0.747 182 N CB -0.685 37.781 38.487 -0.035 0.000 0.895 182 N HN 0.585 nan 8.380 nan 0.000 0.543 183 A N 1.573 124.378 122.820 -0.026 0.000 2.631 183 A HA 0.243 4.564 4.320 0.001 0.000 0.294 183 A C 0.506 178.076 177.584 -0.023 0.000 1.156 183 A CA -0.161 51.864 52.037 -0.020 0.000 0.963 183 A CB 0.322 19.313 19.000 -0.016 0.000 1.202 183 A HN 0.597 nan 8.150 nan 0.000 0.523 184 N N 0.488 119.173 118.700 -0.026 0.000 2.696 184 N HA -0.166 4.575 4.740 0.001 0.000 0.256 184 N C -0.162 175.329 175.510 -0.031 0.000 1.031 184 N CA 1.299 54.333 53.050 -0.027 0.000 0.730 184 N CB -0.742 37.732 38.487 -0.022 0.000 0.894 184 N HN 0.848 nan 8.380 nan 0.000 0.544 185 R N -0.226 120.254 120.500 -0.032 0.000 2.807 185 R HA 0.714 5.055 4.340 0.001 0.000 0.276 185 R C -1.142 175.140 176.300 -0.029 0.000 0.979 185 R CA -0.667 55.412 56.100 -0.036 0.000 0.928 185 R CB 2.268 32.545 30.300 -0.039 0.000 1.191 185 R HN 0.005 nan 8.270 nan 0.000 0.471 186 V N 3.297 123.194 119.914 -0.028 0.000 3.001 186 V HA 0.602 4.723 4.120 0.001 0.000 0.314 186 V C -1.101 174.988 176.094 -0.008 0.000 1.099 186 V CA -0.663 61.621 62.300 -0.026 0.000 0.989 186 V CB 2.456 34.255 31.823 -0.041 0.000 1.040 186 V HN 0.562 nan 8.190 nan 0.000 0.434 187 V N 5.568 125.475 119.914 -0.012 0.000 2.581 187 V HA 0.581 4.702 4.120 0.001 0.000 0.303 187 V C -0.259 175.820 176.094 -0.026 0.000 1.041 187 V CA -0.528 61.791 62.300 0.032 0.000 0.907 187 V CB 1.676 33.524 31.823 0.041 0.000 0.994 187 V HN 0.747 nan 8.190 nan 0.000 0.442 188 I N 3.731 124.313 120.570 0.019 0.000 2.569 188 I HA 0.701 4.872 4.170 0.001 0.000 0.296 188 I C -1.059 175.051 176.117 -0.011 0.000 1.028 188 I CA -0.290 60.959 61.300 -0.086 0.000 1.082 188 I CB 1.649 39.548 38.000 -0.168 0.000 1.264 188 I HN 0.778 nan 8.210 nan 0.000 0.429 189 C N 7.363 126.637 119.300 -0.043 0.000 2.383 189 C HA 0.568 5.029 4.460 0.001 0.000 0.330 189 C C -1.094 174.063 174.990 0.278 0.000 1.168 189 C CA -0.418 58.714 59.018 0.190 0.000 1.374 189 C CB -0.057 27.812 27.740 0.214 0.000 2.014 189 C HN 0.726 nan 8.230 nan 0.000 0.439 190 Y N 5.730 126.243 120.300 0.355 0.000 2.334 190 Y HA 0.754 5.304 4.550 0.001 0.000 0.328 190 Y C 0.308 176.440 175.900 0.387 0.000 1.130 190 Y CA -0.137 58.141 58.100 0.297 0.000 1.163 190 Y CB 0.936 39.542 38.460 0.244 0.000 1.207 190 Y HN 0.732 nan 8.280 nan 0.000 0.471 191 F N -1.323 118.867 119.950 0.400 0.000 2.741 191 F HA 0.806 5.334 4.527 0.001 0.000 0.311 191 F C -0.415 175.537 175.800 0.254 0.000 1.149 191 F CA -1.793 56.363 58.000 0.259 0.000 0.930 191 F CB 0.572 39.681 39.000 0.180 0.000 1.312 191 F HN 0.598 nan 8.300 nan 0.000 0.450 192 G N 0.084 109.085 108.800 0.334 0.000 2.488 192 G HA2 0.436 4.396 3.960 0.001 0.000 0.318 192 G HA3 0.436 4.396 3.960 0.001 0.000 0.318 192 G C 0.311 175.396 174.900 0.309 0.000 1.188 192 G CA -0.137 45.107 45.100 0.241 0.000 0.944 192 G HN 0.953 nan 8.290 nan 0.000 0.495 193 E N 0.229 120.573 120.200 0.240 0.000 2.204 193 E HA -0.060 4.290 4.350 0.001 0.000 0.194 193 E C 2.010 178.779 176.600 0.282 0.000 0.989 193 E CA 1.384 57.952 56.400 0.280 0.000 0.824 193 E CB -0.801 29.073 29.700 0.289 0.000 0.756 193 E HN 0.485 nan 8.360 nan 0.000 0.477 194 G N 1.498 110.433 108.800 0.226 0.000 2.414 194 G HA2 -0.160 3.800 3.960 0.001 0.000 0.215 194 G HA3 -0.160 3.800 3.960 0.001 0.000 0.215 194 G C 1.845 176.842 174.900 0.161 0.000 1.188 194 G CA 1.574 46.779 45.100 0.174 0.000 0.783 194 G HN 0.491 nan 8.290 nan 0.000 0.537 195 A N 1.136 124.067 122.820 0.185 0.000 2.024 195 A HA 0.230 4.551 4.320 0.001 0.000 0.220 195 A C 2.693 180.322 177.584 0.075 0.000 1.164 195 A CA 2.088 54.204 52.037 0.131 0.000 0.643 195 A CB -0.622 18.484 19.000 0.176 0.000 0.806 195 A HN 0.849 nan 8.150 nan 0.000 0.451 196 A N -0.830 122.105 122.820 0.191 0.000 2.125 196 A HA 0.010 4.330 4.320 0.001 0.000 0.219 196 A C 2.223 179.846 177.584 0.064 0.000 1.156 196 A CA 1.662 53.774 52.037 0.126 0.000 0.671 196 A CB -0.545 18.671 19.000 0.359 0.000 0.794 196 A HN 0.417 nan 8.150 nan 0.000 0.459 197 S N -0.010 115.738 115.700 0.081 0.000 2.489 197 S HA 0.010 4.481 4.470 0.001 0.000 0.228 197 S C 0.679 175.275 174.600 -0.006 0.000 0.995 197 S CA 0.048 58.282 58.200 0.057 0.000 0.934 197 S CB -0.079 63.167 63.200 0.076 0.000 0.771 197 S HN 0.581 nan 8.310 nan 0.000 0.522 198 E N 0.636 120.809 120.200 -0.044 0.000 2.404 198 E HA 0.101 4.452 4.350 0.001 0.000 0.261 198 E C 1.403 177.938 176.600 -0.108 0.000 1.074 198 E CA 0.112 56.467 56.400 -0.076 0.000 0.917 198 E CB 0.494 30.135 29.700 -0.099 0.000 0.965 198 E HN 0.294 nan 8.360 nan 0.000 0.433 199 G N 2.601 111.349 108.800 -0.086 0.000 2.450 199 G HA2 -0.272 3.689 3.960 0.001 0.000 0.220 199 G HA3 -0.272 3.689 3.960 0.001 0.000 0.220 199 G C 0.956 175.776 174.900 -0.133 0.000 1.130 199 G CA 0.468 45.525 45.100 -0.073 0.000 0.760 199 G HN 0.406 nan 8.290 nan 0.000 0.557 200 D N 0.829 121.114 120.400 -0.192 0.000 2.221 200 D HA -0.033 4.608 4.640 0.001 0.000 0.204 200 D C 2.716 178.745 176.300 -0.453 0.000 0.982 200 D CA 1.055 54.884 54.000 -0.286 0.000 0.857 200 D CB -0.247 40.402 40.800 -0.253 0.000 0.934 200 D HN 0.335 nan 8.370 nan 0.000 0.475 201 A N 0.073 122.581 122.820 -0.519 0.000 1.898 201 A HA -0.211 4.110 4.320 0.001 0.000 0.216 201 A C 2.042 178.942 177.584 -1.140 0.000 1.181 201 A CA 1.783 53.232 52.037 -0.980 0.000 0.620 201 A CB -0.807 17.696 19.000 -0.829 0.000 0.819 201 A HN 0.312 nan 8.150 nan 0.000 0.442 202 H N 0.237 118.939 119.070 -0.614 0.000 2.353 202 H HA 0.017 4.574 4.556 0.001 0.000 0.300 202 H C 2.121 177.259 175.328 -0.316 0.000 1.090 202 H CA 1.877 57.734 56.048 -0.319 0.000 1.327 202 H CB -0.316 29.421 29.762 -0.041 0.000 1.383 202 H HN 0.375 nan 8.280 nan 0.000 0.508 203 A N 0.090 122.691 122.820 -0.366 0.000 1.865 203 A HA -0.094 4.227 4.320 0.001 0.000 0.217 203 A C 2.763 180.073 177.584 -0.456 0.000 1.191 203 A CA 1.722 53.518 52.037 -0.402 0.000 0.623 203 A CB -1.513 17.209 19.000 -0.463 0.000 0.826 203 A HN 0.614 nan 8.150 nan 0.000 0.444 204 G N -1.100 107.365 108.800 -0.558 0.000 2.446 204 G HA2 -0.161 3.799 3.960 0.001 0.000 0.217 204 G HA3 -0.161 3.799 3.960 0.001 0.000 0.217 204 G C 1.325 176.083 174.900 -0.238 0.000 1.168 204 G CA 1.201 46.065 45.100 -0.394 0.000 0.771 204 G HN 0.369 nan 8.290 nan 0.000 0.551 205 F N 1.300 120.859 119.950 -0.652 0.000 2.102 205 F HA -0.029 4.499 4.527 0.001 0.000 0.298 205 F C 2.445 177.954 175.800 -0.485 0.000 1.105 205 F CA 0.891 58.368 58.000 -0.872 0.000 1.239 205 F CB -1.147 36.914 39.000 -1.564 0.000 0.991 205 F HN 0.160 nan 8.300 nan 0.000 0.474 206 N N -0.085 118.481 118.700 -0.224 0.000 2.142 206 N HA -0.171 4.570 4.740 0.001 0.000 0.186 206 N C 1.778 177.373 175.510 0.142 0.000 1.023 206 N CA 1.112 54.186 53.050 0.039 0.000 0.852 206 N CB -0.512 37.982 38.487 0.011 0.000 0.998 206 N HN 0.026 nan 8.380 nan 0.000 0.424 207 F N 1.016 120.908 119.950 -0.096 0.000 2.134 207 F HA 0.004 4.532 4.527 0.001 0.000 0.299 207 F C 2.383 178.191 175.800 0.014 0.000 1.097 207 F CA 1.082 59.050 58.000 -0.054 0.000 1.264 207 F CB -1.014 37.938 39.000 -0.080 0.000 1.001 207 F HN 0.097 nan 8.300 nan 0.000 0.479 208 A N -0.236 122.749 122.820 0.274 0.000 1.902 208 A HA -0.083 4.238 4.320 0.001 0.000 0.217 208 A C 2.427 180.109 177.584 0.162 0.000 1.181 208 A CA 1.945 54.130 52.037 0.246 0.000 0.623 208 A CB -1.270 17.990 19.000 0.433 0.000 0.818 208 A HN 0.316 nan 8.150 nan 0.000 0.443 209 A N -0.430 122.473 122.820 0.138 0.000 1.854 209 A HA -0.054 4.267 4.320 0.001 0.000 0.214 209 A C 2.480 180.092 177.584 0.048 0.000 1.192 209 A CA 2.468 54.554 52.037 0.082 0.000 0.611 209 A CB -1.388 17.667 19.000 0.091 0.000 0.832 209 A HN 0.782 nan 8.150 nan 0.000 0.442 210 T N -1.763 112.806 114.554 0.025 0.000 2.867 210 T HA 0.036 4.386 4.350 0.001 0.000 0.268 210 T C 1.441 176.130 174.700 -0.018 0.000 1.057 210 T CA 1.423 63.509 62.100 -0.024 0.000 1.136 210 T CB -0.380 68.431 68.868 -0.096 0.000 0.874 210 T HN 0.245 nan 8.240 nan 0.000 0.466 211 L N 0.510 121.742 121.223 0.014 0.000 2.607 211 L HA 0.332 4.673 4.340 0.001 0.000 0.228 211 L C 0.069 177.039 176.870 0.167 0.000 1.123 211 L CA -0.144 54.744 54.840 0.079 0.000 0.890 211 L CB -0.643 41.443 42.059 0.044 0.000 1.103 211 L HN 0.298 nan 8.230 nan 0.000 0.468 212 E N 0.082 120.344 120.200 0.102 0.000 2.393 212 E HA -0.208 4.143 4.350 0.001 0.000 0.169 212 E C -0.653 175.998 176.600 0.085 0.000 1.591 212 E CA -0.099 56.347 56.400 0.076 0.000 0.661 212 E CB -1.391 28.340 29.700 0.052 0.000 1.097 212 E HN 0.360 nan 8.360 nan 0.000 0.356 213 C N 2.375 121.729 119.300 0.091 0.000 2.376 213 C HA 0.442 4.902 4.460 0.001 0.000 0.335 213 C C -1.728 173.275 174.990 0.021 0.000 1.229 213 C CA -1.489 57.571 59.018 0.070 0.000 1.867 213 C CB 0.880 28.681 27.740 0.102 0.000 2.319 213 C HN 0.355 nan 8.230 nan 0.000 0.515 214 P HA 0.337 nan 4.420 nan 0.000 0.247 214 P C -0.711 176.564 177.300 -0.043 0.000 1.756 214 P CA 0.561 63.662 63.100 0.001 0.000 1.117 214 P CB 0.198 31.892 31.700 -0.009 0.000 1.869 215 I N 2.988 123.506 120.570 -0.086 0.000 2.686 215 I HA 0.438 4.609 4.170 0.001 0.000 0.295 215 I C -1.204 174.755 176.117 -0.263 0.000 1.114 215 I CA -1.753 59.410 61.300 -0.229 0.000 1.038 215 I CB 2.367 40.114 38.000 -0.422 0.000 1.238 215 I HN -0.028 nan 8.210 nan 0.000 0.420 216 I N 6.951 127.378 120.570 -0.237 0.000 2.339 216 I HA 0.310 4.480 4.170 0.001 0.000 0.290 216 I C -1.113 174.897 176.117 -0.179 0.000 0.994 216 I CA -0.444 60.780 61.300 -0.127 0.000 1.191 216 I CB 1.137 39.114 38.000 -0.038 0.000 1.343 216 I HN 0.344 nan 8.210 nan 0.000 0.458 217 F N 6.362 126.389 119.950 0.129 0.000 2.405 217 F HA 0.334 4.861 4.527 0.001 0.000 0.355 217 F C -0.201 175.639 175.800 0.068 0.000 1.121 217 F CA -0.460 57.690 58.000 0.250 0.000 1.112 217 F CB 0.752 39.973 39.000 0.369 0.000 1.126 217 F HN 0.257 nan 8.300 nan 0.000 0.481 218 F N 4.574 124.496 119.950 -0.048 0.000 2.366 218 F HA 0.426 4.954 4.527 0.001 0.000 0.366 218 F C -0.520 174.962 175.800 -0.529 0.000 1.096 218 F CA -1.175 56.660 58.000 -0.274 0.000 1.060 218 F CB 0.561 39.279 39.000 -0.470 0.000 1.282 218 F HN 0.488 nan 8.300 nan 0.000 0.450 219 C N 7.554 126.472 119.300 -0.637 0.000 2.273 219 C HA 0.610 5.070 4.460 0.001 0.000 0.328 219 C C -0.029 174.788 174.990 -0.288 0.000 1.275 219 C CA -0.684 57.905 59.018 -0.715 0.000 1.704 219 C CB -0.275 27.161 27.740 -0.508 0.000 2.326 219 C HN 0.862 nan 8.230 nan 0.000 0.517 220 R N 4.580 125.036 120.500 -0.073 0.000 2.202 220 R HA 0.311 4.651 4.340 0.001 0.000 0.334 220 R C -0.412 175.927 176.300 0.065 0.000 1.036 220 R CA -0.193 55.949 56.100 0.070 0.000 0.878 220 R CB 0.506 30.923 30.300 0.194 0.000 1.067 220 R HN 0.663 nan 8.270 nan 0.000 0.457 221 N N 2.959 121.693 118.700 0.057 0.000 2.511 221 N HA 0.041 4.781 4.740 0.001 0.000 0.249 221 N C -0.649 174.933 175.510 0.120 0.000 0.971 221 N CA -0.544 52.565 53.050 0.098 0.000 0.938 221 N CB 0.883 39.417 38.487 0.079 0.000 1.131 221 N HN 0.590 nan 8.380 nan 0.000 0.505 222 N N 2.527 121.315 118.700 0.147 0.000 2.234 222 N HA 0.186 4.927 4.740 0.001 0.000 0.227 222 N C 1.007 176.646 175.510 0.214 0.000 1.151 222 N CA 0.143 53.301 53.050 0.180 0.000 0.865 222 N CB 0.132 38.727 38.487 0.180 0.000 1.066 222 N HN 0.586 nan 8.380 nan 0.000 0.515 223 G N -0.999 107.866 108.800 0.107 0.000 2.184 223 G HA2 -0.299 3.661 3.960 0.001 0.000 0.264 223 G HA3 -0.299 3.661 3.960 0.001 0.000 0.264 223 G C -0.604 174.002 174.900 -0.491 0.000 0.975 223 G CA 0.729 45.759 45.100 -0.116 0.000 0.642 223 G HN 0.449 nan 8.290 nan 0.000 0.536 224 Y N -0.686 119.663 120.300 0.082 0.000 2.544 224 Y HA 0.637 5.188 4.550 0.001 0.000 0.342 224 Y C 0.029 175.979 175.900 0.082 0.000 1.062 224 Y CA -0.508 57.633 58.100 0.067 0.000 1.023 224 Y CB 2.182 40.682 38.460 0.068 0.000 1.308 224 Y HN 0.635 nan 8.280 nan 0.000 0.457 225 A N 4.293 127.238 122.820 0.208 0.000 2.483 225 A HA 0.760 5.081 4.320 0.001 0.000 0.308 225 A C 0.292 177.978 177.584 0.172 0.000 1.291 225 A CA -0.351 51.788 52.037 0.170 0.000 0.774 225 A CB -0.429 18.645 19.000 0.124 0.000 1.134 225 A HN 0.876 nan 8.150 nan 0.000 0.471 226 I N 0.381 121.055 120.570 0.174 0.000 4.906 226 I HA -0.449 3.721 4.170 0.001 0.000 0.038 226 I C 2.130 178.337 176.117 0.151 0.000 0.635 226 I CA 2.081 63.465 61.300 0.140 0.000 0.214 226 I CB -1.142 36.928 38.000 0.117 0.000 0.324 226 I HN 0.816 nan 8.210 nan 0.000 0.150 227 S N -0.141 115.640 115.700 0.134 0.000 2.535 227 S HA 0.131 4.602 4.470 0.001 0.000 0.214 227 S C 0.503 175.224 174.600 0.201 0.000 0.980 227 S CA 0.395 58.680 58.200 0.142 0.000 0.907 227 S CB -0.066 63.188 63.200 0.089 0.000 0.790 227 S HN 0.541 nan 8.310 nan 0.000 0.510 228 T N 6.102 120.760 114.554 0.174 0.000 2.729 228 T HA 0.386 4.736 4.350 0.001 0.000 0.296 228 T C -2.521 172.202 174.700 0.038 0.000 0.928 228 T CA -1.182 60.979 62.100 0.101 0.000 1.045 228 T CB 1.201 70.100 68.868 0.053 0.000 0.902 228 T HN 0.339 nan 8.240 nan 0.000 0.500 229 P HA 0.131 nan 4.420 nan 0.000 0.274 229 P C 1.135 178.227 177.300 -0.347 0.000 1.246 229 P CA -0.406 62.460 63.100 -0.391 0.000 0.795 229 P CB 0.589 32.136 31.700 -0.254 0.000 1.006 230 T N -2.913 111.371 114.554 -0.451 0.000 2.977 230 T HA -0.133 4.217 4.350 0.001 0.000 0.271 230 T C 1.758 176.082 174.700 -0.627 0.000 1.105 230 T CA 1.487 63.246 62.100 -0.569 0.000 1.116 230 T CB -1.240 67.287 68.868 -0.569 0.000 0.878 230 T HN 0.507 nan 8.240 nan 0.000 0.509 231 S N 2.001 117.480 115.700 -0.369 0.000 2.419 231 S HA -0.102 4.368 4.470 0.001 0.000 0.233 231 S C 1.686 176.162 174.600 -0.207 0.000 1.016 231 S CA 0.866 58.914 58.200 -0.252 0.000 0.974 231 S CB -0.442 62.671 63.200 -0.146 0.000 0.786 231 S HN 0.735 nan 8.310 nan 0.000 0.492 232 E N 0.065 120.149 120.200 -0.195 0.000 2.474 232 E HA 0.151 4.501 4.350 0.001 0.000 0.195 232 E C 1.794 178.320 176.600 -0.123 0.000 1.039 232 E CA -0.043 56.285 56.400 -0.120 0.000 0.881 232 E CB 0.132 29.789 29.700 -0.071 0.000 0.970 232 E HN 0.500 nan 8.360 nan 0.000 0.486 233 Q N -0.458 119.206 119.800 -0.225 0.000 2.304 233 Q HA 0.061 4.402 4.340 0.001 0.000 0.204 233 Q C 0.127 176.101 176.000 -0.043 0.000 0.936 233 Q CA 0.812 56.527 55.803 -0.147 0.000 0.878 233 Q CB 0.608 29.245 28.738 -0.169 0.000 0.983 233 Q HN 0.284 nan 8.270 nan 0.000 0.516 234 Y N -4.091 116.211 120.300 0.003 0.000 2.689 234 Y HA 0.611 5.162 4.550 0.001 0.000 0.333 234 Y C 0.255 176.153 175.900 -0.003 0.000 1.208 234 Y CA -1.156 56.947 58.100 0.006 0.000 1.055 234 Y CB 0.557 39.030 38.460 0.021 0.000 1.304 234 Y HN -0.370 nan 8.280 nan 0.000 0.455 235 R N 0.582 121.248 120.500 0.276 0.000 2.487 235 R HA 0.337 4.678 4.340 0.001 0.000 0.272 235 R C 0.523 176.926 176.300 0.171 0.000 0.928 235 R CA 0.226 56.428 56.100 0.169 0.000 1.077 235 R CB 1.015 31.356 30.300 0.068 0.000 1.265 235 R HN 1.017 nan 8.270 nan 0.000 0.537 236 G N 0.351 109.253 108.800 0.170 0.000 2.535 236 G HA2 -0.014 3.947 3.960 0.001 0.000 0.282 236 G HA3 -0.014 3.947 3.960 0.001 0.000 0.282 236 G C -0.605 174.324 174.900 0.049 0.000 1.350 236 G CA -0.250 44.886 45.100 0.060 0.000 1.039 236 G HN 0.002 nan 8.290 nan 0.000 0.509 237 D N -0.064 120.322 120.400 -0.023 0.000 2.551 237 D HA 0.431 5.071 4.640 0.001 0.000 0.223 237 D C 1.234 177.441 176.300 -0.154 0.000 1.144 237 D CA 1.130 55.109 54.000 -0.034 0.000 1.025 237 D CB -0.723 40.062 40.800 -0.025 0.000 1.085 237 D HN 0.881 nan 8.370 nan 0.000 0.506 238 G N 2.532 111.127 108.800 -0.341 0.000 2.641 238 G HA2 -0.286 3.675 3.960 0.001 0.000 0.254 238 G HA3 -0.286 3.675 3.960 0.001 0.000 0.254 238 G C 0.857 175.405 174.900 -0.587 0.000 1.315 238 G CA -0.100 44.610 45.100 -0.651 0.000 0.907 238 G HN 0.346 nan 8.290 nan 0.000 0.572 239 I N 0.752 121.092 120.570 -0.383 0.000 2.584 239 I HA 0.057 4.227 4.170 0.001 0.000 0.255 239 I C 3.288 179.309 176.117 -0.160 0.000 1.145 239 I CA 2.077 63.254 61.300 -0.206 0.000 1.462 239 I CB -1.905 36.059 38.000 -0.060 0.000 1.102 239 I HN 0.800 nan 8.210 nan 0.000 0.433 240 A N 1.327 124.055 122.820 -0.154 0.000 1.940 240 A HA -0.152 4.168 4.320 0.001 0.000 0.219 240 A C 2.479 179.996 177.584 -0.112 0.000 1.176 240 A CA 1.961 53.920 52.037 -0.129 0.000 0.631 240 A CB -0.694 18.244 19.000 -0.104 0.000 0.814 240 A HN 0.394 nan 8.150 nan 0.000 0.446 241 A N -0.549 122.203 122.820 -0.113 0.000 2.121 241 A HA -0.090 4.230 4.320 0.001 0.000 0.218 241 A C 2.130 179.667 177.584 -0.079 0.000 1.154 241 A CA 1.200 53.184 52.037 -0.088 0.000 0.679 241 A CB -0.393 18.557 19.000 -0.083 0.000 0.795 241 A HN 0.585 nan 8.150 nan 0.000 0.458 242 R N -0.811 119.644 120.500 -0.075 0.000 2.193 242 R HA -0.007 4.333 4.340 0.001 0.000 0.213 242 R C 2.334 178.644 176.300 0.017 0.000 1.055 242 R CA 0.660 56.746 56.100 -0.022 0.000 0.995 242 R CB -0.416 29.933 30.300 0.081 0.000 0.893 242 R HN 0.499 nan 8.270 nan 0.000 0.459 243 G N 2.598 111.366 108.800 -0.053 0.000 2.491 243 G HA2 -0.222 3.739 3.960 0.001 0.000 0.218 243 G HA3 -0.222 3.739 3.960 0.001 0.000 0.218 243 G C -0.932 173.961 174.900 -0.012 0.000 1.180 243 G CA 0.652 45.719 45.100 -0.055 0.000 0.774 243 G HN 0.238 nan 8.290 nan 0.000 0.562 244 P HA -0.082 nan 4.420 nan 0.000 0.216 244 P C 2.080 179.347 177.300 -0.055 0.000 1.153 244 P CA 1.833 64.901 63.100 -0.052 0.000 0.858 244 P CB -0.468 31.198 31.700 -0.057 0.000 0.789 245 G N -2.226 106.517 108.800 -0.094 0.000 2.470 245 G HA2 -0.241 3.720 3.960 0.001 0.000 0.220 245 G HA3 -0.241 3.720 3.960 0.001 0.000 0.220 245 G C 0.848 175.623 174.900 -0.208 0.000 1.121 245 G CA 0.523 45.520 45.100 -0.170 0.000 0.766 245 G HN 0.275 nan 8.290 nan 0.000 0.553 246 Y N -0.214 120.063 120.300 -0.038 0.000 2.462 246 Y HA 0.341 4.892 4.550 0.001 0.000 0.261 246 Y C 2.013 177.889 175.900 -0.041 0.000 1.146 246 Y CA -0.162 57.924 58.100 -0.024 0.000 1.283 246 Y CB 0.493 38.937 38.460 -0.026 0.000 1.090 246 Y HN 0.251 nan 8.280 nan 0.000 0.526 247 G N 1.048 109.885 108.800 0.061 0.000 2.149 247 G HA2 -0.273 3.688 3.960 0.001 0.000 0.235 247 G HA3 -0.273 3.688 3.960 0.001 0.000 0.235 247 G C -0.155 174.727 174.900 -0.030 0.000 1.018 247 G CA 0.003 45.106 45.100 0.004 0.000 0.728 247 G HN 0.285 nan 8.290 nan 0.000 0.508 248 I N 1.237 121.786 120.570 -0.035 0.000 2.377 248 I HA 0.377 4.548 4.170 0.001 0.000 0.293 248 I C 0.892 176.896 176.117 -0.188 0.000 0.987 248 I CA -1.131 60.096 61.300 -0.122 0.000 1.185 248 I CB 1.322 39.270 38.000 -0.086 0.000 1.341 248 I HN -0.037 nan 8.210 nan 0.000 0.455 249 M N 4.780 124.167 119.600 -0.355 0.000 2.269 249 M HA 0.171 4.652 4.480 0.001 0.000 0.350 249 M C -0.127 176.075 176.300 -0.164 0.000 1.429 249 M CA 0.729 55.837 55.300 -0.319 0.000 1.063 249 M CB 0.058 32.267 32.600 -0.652 0.000 1.841 249 M HN 0.531 nan 8.290 nan 0.000 0.455 250 S N 3.908 119.566 115.700 -0.069 0.000 2.599 250 S HA 0.868 5.339 4.470 0.001 0.000 0.287 250 S C -0.697 173.887 174.600 -0.026 0.000 1.105 250 S CA -0.832 57.341 58.200 -0.044 0.000 0.899 250 S CB 2.928 66.078 63.200 -0.083 0.000 1.100 250 S HN 0.752 nan 8.310 nan 0.000 0.482 251 I N 0.822 121.366 120.570 -0.042 0.000 2.908 251 I HA 0.511 4.681 4.170 0.001 0.000 0.300 251 I C -1.566 174.510 176.117 -0.067 0.000 1.385 251 I CA -0.674 60.596 61.300 -0.049 0.000 1.004 251 I CB 2.010 39.979 38.000 -0.051 0.000 1.309 251 I HN 0.662 nan 8.210 nan 0.000 0.449 252 R N 5.795 126.272 120.500 -0.037 0.000 2.562 252 R HA 0.814 5.154 4.340 0.001 0.000 0.298 252 R C -1.704 174.615 176.300 0.032 0.000 0.961 252 R CA -0.494 55.586 56.100 -0.033 0.000 0.881 252 R CB 1.873 32.160 30.300 -0.023 0.000 1.159 252 R HN 0.492 nan 8.270 nan 0.000 0.450 253 V N -0.196 119.727 119.914 0.014 0.000 3.102 253 V HA 0.443 4.563 4.120 0.001 0.000 0.312 253 V C -0.896 175.220 176.094 0.038 0.000 1.135 253 V CA -1.104 61.245 62.300 0.082 0.000 1.022 253 V CB 1.953 33.848 31.823 0.120 0.000 1.056 253 V HN 0.773 nan 8.190 nan 0.000 0.436 254 D N 1.934 122.351 120.400 0.029 0.000 2.344 254 D HA 0.319 4.960 4.640 0.001 0.000 0.253 254 D C 1.309 177.624 176.300 0.025 0.000 1.255 254 D CA 0.824 54.834 54.000 0.016 0.000 0.894 254 D CB 1.219 42.009 40.800 -0.017 0.000 1.067 254 D HN 0.929 nan 8.370 nan 0.000 0.492 255 G N 3.776 112.600 108.800 0.040 0.000 2.535 255 G HA2 -0.230 3.730 3.960 0.001 0.000 0.218 255 G HA3 -0.230 3.730 3.960 0.001 0.000 0.218 255 G C 1.200 176.108 174.900 0.013 0.000 1.122 255 G CA 0.024 45.152 45.100 0.047 0.000 0.769 255 G HN 0.451 nan 8.290 nan 0.000 0.549 256 N N 0.531 119.239 118.700 0.014 0.000 2.336 256 N HA 0.034 4.775 4.740 0.001 0.000 0.189 256 N C -0.482 175.008 175.510 -0.034 0.000 1.113 256 N CA 0.180 53.223 53.050 -0.011 0.000 0.858 256 N CB 0.602 39.120 38.487 0.052 0.000 0.970 256 N HN 0.182 nan 8.380 nan 0.000 0.471 257 D N 0.993 121.370 120.400 -0.039 0.000 2.460 257 D HA 0.066 4.706 4.640 0.001 0.000 0.232 257 D C 1.486 177.732 176.300 -0.090 0.000 1.079 257 D CA -0.462 53.489 54.000 -0.081 0.000 0.864 257 D CB 1.360 42.118 40.800 -0.071 0.000 1.048 257 D HN -0.109 nan 8.370 nan 0.000 0.523 258 V N 2.265 122.064 119.914 -0.192 0.000 2.490 258 V HA -0.150 3.971 4.120 0.001 0.000 0.250 258 V C 1.783 177.860 176.094 -0.029 0.000 1.061 258 V CA 1.090 63.295 62.300 -0.158 0.000 1.064 258 V CB -0.995 30.667 31.823 -0.268 0.000 0.670 258 V HN 0.290 nan 8.190 nan 0.000 0.461 259 F N 1.757 121.679 119.950 -0.047 0.000 2.206 259 F HA 0.257 4.785 4.527 0.001 0.000 0.298 259 F C 2.706 178.527 175.800 0.035 0.000 1.090 259 F CA 0.735 58.713 58.000 -0.036 0.000 1.323 259 F CB -1.383 37.519 39.000 -0.164 0.000 1.028 259 F HN 0.259 nan 8.300 nan 0.000 0.492 260 A N -0.024 122.866 122.820 0.117 0.000 1.873 260 A HA -0.097 4.223 4.320 0.001 0.000 0.215 260 A C 2.445 180.155 177.584 0.210 0.000 1.186 260 A CA 1.802 53.846 52.037 0.011 0.000 0.616 260 A CB -1.199 17.676 19.000 -0.209 0.000 0.823 260 A HN 0.144 nan 8.150 nan 0.000 0.442 261 V N -1.257 118.763 119.914 0.177 0.000 2.287 261 V HA -0.305 3.815 4.120 0.001 0.000 0.248 261 V C 2.363 178.593 176.094 0.227 0.000 1.053 261 V CA 2.252 64.685 62.300 0.221 0.000 1.027 261 V CB -1.034 30.911 31.823 0.203 0.000 0.646 261 V HN 0.724 nan 8.190 nan 0.000 0.447 262 Y N 1.783 122.157 120.300 0.125 0.000 2.145 262 Y HA -0.259 4.291 4.550 0.001 0.000 0.286 262 Y C 2.530 178.491 175.900 0.102 0.000 1.145 262 Y CA 2.180 60.341 58.100 0.101 0.000 1.148 262 Y CB -0.369 38.168 38.460 0.128 0.000 0.981 262 Y HN 0.290 nan 8.280 nan 0.000 0.507 263 N N 0.526 119.349 118.700 0.206 0.000 2.069 263 N HA -0.200 4.541 4.740 0.001 0.000 0.191 263 N C 1.978 177.490 175.510 0.002 0.000 1.031 263 N CA 1.693 54.812 53.050 0.117 0.000 0.852 263 N CB -0.908 37.764 38.487 0.309 0.000 1.018 263 N HN 0.545 nan 8.380 nan 0.000 0.423 264 A N 0.058 122.929 122.820 0.086 0.000 1.902 264 A HA -0.098 4.222 4.320 0.001 0.000 0.217 264 A C 2.327 179.868 177.584 -0.072 0.000 1.181 264 A CA 1.965 53.999 52.037 -0.005 0.000 0.623 264 A CB -0.980 18.060 19.000 0.066 0.000 0.818 264 A HN 0.333 nan 8.150 nan 0.000 0.443 265 T N -0.474 114.051 114.554 -0.048 0.000 2.812 265 T HA -0.085 4.265 4.350 0.001 0.000 0.264 265 T C 2.028 176.602 174.700 -0.211 0.000 1.042 265 T CA 1.673 63.726 62.100 -0.078 0.000 1.140 265 T CB -0.131 68.726 68.868 -0.019 0.000 0.870 265 T HN 0.461 nan 8.240 nan 0.000 0.445 266 K N 1.459 121.660 120.400 -0.331 0.000 2.026 266 K HA -0.100 4.220 4.320 0.001 0.000 0.208 266 K C 2.255 178.701 176.600 -0.257 0.000 1.048 266 K CA 1.437 57.511 56.287 -0.354 0.000 0.929 266 K CB -0.269 31.931 32.500 -0.500 0.000 0.713 266 K HN 0.180 nan 8.250 nan 0.000 0.439 267 E N -0.111 119.944 120.200 -0.243 0.000 2.072 267 E HA -0.032 4.318 4.350 0.001 0.000 0.191 267 E C 1.667 178.012 176.600 -0.425 0.000 0.985 267 E CA 1.449 57.694 56.400 -0.259 0.000 0.801 267 E CB -0.401 29.172 29.700 -0.211 0.000 0.750 267 E HN 0.326 nan 8.360 nan 0.000 0.452 268 A N 1.046 123.587 122.820 -0.464 0.000 1.902 268 A HA -0.192 4.128 4.320 0.001 0.000 0.217 268 A C 2.303 179.531 177.584 -0.594 0.000 1.181 268 A CA 1.715 53.283 52.037 -0.781 0.000 0.623 268 A CB -0.612 18.165 19.000 -0.372 0.000 0.818 268 A HN 0.243 nan 8.150 nan 0.000 0.443 269 R N -0.450 119.855 120.500 -0.325 0.000 2.081 269 R HA -0.136 4.205 4.340 0.001 0.000 0.235 269 R C 2.455 178.634 176.300 -0.201 0.000 1.131 269 R CA 1.570 57.542 56.100 -0.213 0.000 0.960 269 R CB -0.330 29.880 30.300 -0.149 0.000 0.856 269 R HN 0.573 nan 8.270 nan 0.000 0.436 270 R N 0.419 120.788 120.500 -0.219 0.000 2.083 270 R HA -0.131 4.210 4.340 0.001 0.000 0.237 270 R C 2.236 178.441 176.300 -0.157 0.000 1.137 270 R CA 1.763 57.767 56.100 -0.160 0.000 0.951 270 R CB -0.063 30.150 30.300 -0.146 0.000 0.851 270 R HN 0.238 nan 8.270 nan 0.000 0.434 271 R N -0.393 119.947 120.500 -0.266 0.000 2.093 271 R HA 0.043 4.384 4.340 0.001 0.000 0.224 271 R C 2.347 178.654 176.300 0.011 0.000 1.101 271 R CA 0.937 56.942 56.100 -0.159 0.000 0.979 271 R CB -0.204 29.952 30.300 -0.239 0.000 0.877 271 R HN 0.234 nan 8.270 nan 0.000 0.441 272 A N 0.904 123.680 122.820 -0.073 0.000 1.877 272 A HA -0.117 4.204 4.320 0.001 0.000 0.216 272 A C 2.316 179.936 177.584 0.060 0.000 1.186 272 A CA 1.387 53.520 52.037 0.161 0.000 0.620 272 A CB -0.531 18.542 19.000 0.122 0.000 0.822 272 A HN 0.106 nan 8.150 nan 0.000 0.443 273 V N -0.452 119.456 119.914 -0.010 0.000 2.453 273 V HA -0.162 3.958 4.120 0.001 0.000 0.247 273 V C 2.974 179.064 176.094 -0.007 0.000 1.048 273 V CA 1.775 64.065 62.300 -0.015 0.000 1.049 273 V CB -0.902 30.900 31.823 -0.035 0.000 0.672 273 V HN 0.617 nan 8.190 nan 0.000 0.457 274 A N -0.278 122.540 122.820 -0.005 0.000 1.897 274 A HA -0.140 4.181 4.320 0.001 0.000 0.215 274 A C 2.030 179.625 177.584 0.019 0.000 1.181 274 A CA 1.499 53.536 52.037 0.001 0.000 0.620 274 A CB -0.239 18.759 19.000 -0.005 0.000 0.821 274 A HN 0.611 nan 8.150 nan 0.000 0.443 275 E N -0.494 119.735 120.200 0.049 0.000 2.481 275 E HA 0.065 4.415 4.350 0.001 0.000 0.198 275 E C -0.550 176.080 176.600 0.049 0.000 1.027 275 E CA -0.291 56.143 56.400 0.057 0.000 0.900 275 E CB 0.178 29.937 29.700 0.098 0.000 0.993 275 E HN 0.428 nan 8.360 nan 0.000 0.482 276 N N 2.580 121.308 118.700 0.046 0.000 2.671 276 N HA -0.194 4.547 4.740 0.001 0.000 0.261 276 N C -0.982 174.554 175.510 0.044 0.000 1.053 276 N CA 1.229 54.298 53.050 0.031 0.000 0.732 276 N CB -1.113 37.376 38.487 0.002 0.000 0.887 276 N HN 0.513 nan 8.380 nan 0.000 0.546 277 Q N -1.171 118.676 119.800 0.078 0.000 2.340 277 Q HA 0.642 4.982 4.340 0.001 0.000 0.276 277 Q C -3.247 172.775 176.000 0.037 0.000 1.048 277 Q CA -1.606 54.214 55.803 0.028 0.000 0.832 277 Q CB 3.444 32.165 28.738 -0.028 0.000 1.373 277 Q HN -0.068 nan 8.270 nan 0.000 0.409 278 P HA 0.302 nan 4.420 nan 0.000 0.276 278 P C -1.250 175.917 177.300 -0.222 0.000 1.244 278 P CA -0.158 62.933 63.100 -0.014 0.000 0.801 278 P CB 0.560 32.324 31.700 0.106 0.000 1.006 279 F N 0.581 120.537 119.950 0.009 0.000 2.565 279 F HA 0.447 4.974 4.527 0.001 0.000 0.313 279 F C -0.131 175.711 175.800 0.069 0.000 1.091 279 F CA -0.933 57.075 58.000 0.012 0.000 0.915 279 F CB 1.935 40.915 39.000 -0.034 0.000 1.208 279 F HN 0.059 nan 8.300 nan 0.000 0.453 280 L N 4.673 125.986 121.223 0.150 0.000 2.325 280 L HA 0.680 5.021 4.340 0.001 0.000 0.281 280 L C -1.304 175.553 176.870 -0.023 0.000 1.004 280 L CA -0.348 54.538 54.840 0.077 0.000 0.823 280 L CB 0.978 42.985 42.059 -0.086 0.000 1.236 280 L HN 0.483 nan 8.230 nan 0.000 0.415 281 I N 4.476 124.970 120.570 -0.127 0.000 2.362 281 I HA 0.386 4.556 4.170 0.001 0.000 0.289 281 I C -0.360 175.471 176.117 -0.478 0.000 0.994 281 I CA -0.446 60.671 61.300 -0.304 0.000 1.158 281 I CB 1.800 39.525 38.000 -0.458 0.000 1.315 281 I HN 0.630 nan 8.210 nan 0.000 0.451 282 E N 6.152 126.149 120.200 -0.338 0.000 2.092 282 E HA 0.608 4.958 4.350 0.001 0.000 0.271 282 E C -0.976 175.458 176.600 -0.277 0.000 0.919 282 E CA -0.703 55.512 56.400 -0.307 0.000 0.760 282 E CB 1.328 30.923 29.700 -0.176 0.000 1.106 282 E HN 0.714 nan 8.360 nan 0.000 0.408 283 A N 6.170 128.794 122.820 -0.327 0.000 2.260 283 A HA 0.425 4.746 4.320 0.001 0.000 0.308 283 A C -0.243 177.323 177.584 -0.030 0.000 1.254 283 A CA -0.738 51.208 52.037 -0.152 0.000 0.874 283 A CB 0.462 19.416 19.000 -0.076 0.000 1.153 283 A HN 0.633 nan 8.150 nan 0.000 0.527 284 M N 3.388 122.992 119.600 0.006 0.000 2.146 284 M HA 0.335 4.816 4.480 0.001 0.000 0.352 284 M C 0.590 176.938 176.300 0.081 0.000 1.343 284 M CA 0.211 55.541 55.300 0.050 0.000 1.115 284 M CB -0.106 32.526 32.600 0.053 0.000 1.657 284 M HN 0.872 nan 8.290 nan 0.000 0.471 285 T N 0.604 115.221 114.554 0.105 0.000 2.669 285 T HA 0.879 5.230 4.350 0.001 0.000 0.283 285 T C -0.810 174.011 174.700 0.201 0.000 1.019 285 T CA -0.684 61.480 62.100 0.106 0.000 1.039 285 T CB 1.973 70.854 68.868 0.022 0.000 1.374 285 T HN 0.621 nan 8.240 nan 0.000 0.523 286 Y N -1.530 118.816 120.300 0.076 0.000 2.715 286 Y HA 0.793 5.344 4.550 0.001 0.000 0.331 286 Y C 0.314 176.277 175.900 0.105 0.000 1.197 286 Y CA -1.804 56.358 58.100 0.103 0.000 1.079 286 Y CB 0.356 38.867 38.460 0.086 0.000 1.298 286 Y HN 0.890 nan 8.280 nan 0.000 0.477 314 H N 1.179 120.340 119.070 0.152 0.000 2.622 314 H HA 0.389 4.946 4.556 0.001 0.000 0.363 314 H C -1.932 173.447 175.328 0.085 0.000 1.151 314 H CA -1.649 54.499 56.048 0.167 0.000 1.184 314 H CB 2.692 32.527 29.762 0.123 0.000 1.643 314 H HN -0.170 nan 8.280 nan 0.000 0.531 315 P HA -0.126 nan 4.420 nan 0.000 0.216 315 P C 1.657 179.043 177.300 0.143 0.000 1.150 315 P CA 1.087 64.154 63.100 -0.055 0.000 0.837 315 P CB 0.661 32.262 31.700 -0.165 0.000 0.786 316 I N 0.124 120.977 120.570 0.472 0.000 2.202 316 I HA -0.199 3.971 4.170 0.001 0.000 0.242 316 I C 2.857 179.092 176.117 0.197 0.000 1.091 316 I CA 1.756 63.217 61.300 0.270 0.000 1.368 316 I CB -0.739 37.339 38.000 0.130 0.000 1.058 316 I HN 0.058 nan 8.210 nan 0.000 0.410 317 S N 0.939 116.740 115.700 0.168 0.000 2.370 317 S HA -0.266 4.204 4.470 0.001 0.000 0.226 317 S C 2.282 176.801 174.600 -0.135 0.000 1.033 317 S CA 1.537 59.723 58.200 -0.023 0.000 1.011 317 S CB -0.305 62.923 63.200 0.048 0.000 0.852 317 S HN 0.330 nan 8.310 nan 0.000 0.457 318 R N -0.258 120.274 120.500 0.054 0.000 2.075 318 R HA -0.013 4.327 4.340 0.001 0.000 0.232 318 R C 2.397 178.730 176.300 0.054 0.000 1.126 318 R CA 1.526 57.688 56.100 0.103 0.000 0.963 318 R CB -0.495 29.855 30.300 0.084 0.000 0.858 318 R HN 0.492 nan 8.270 nan 0.000 0.435 319 L N 1.276 122.502 121.223 0.004 0.000 2.093 319 L HA -0.120 4.221 4.340 0.001 0.000 0.208 319 L C 2.406 179.280 176.870 0.006 0.000 1.085 319 L CA 1.724 56.555 54.840 -0.014 0.000 0.755 319 L CB -0.544 41.505 42.059 -0.018 0.000 0.904 319 L HN 0.108 nan 8.230 nan 0.000 0.435 320 R N -1.729 118.739 120.500 -0.054 0.000 2.091 320 R HA -0.204 4.137 4.340 0.001 0.000 0.238 320 R C 2.314 178.564 176.300 -0.082 0.000 1.136 320 R CA 1.542 57.513 56.100 -0.216 0.000 0.959 320 R CB -0.314 29.917 30.300 -0.115 0.000 0.856 320 R HN 0.509 nan 8.270 nan 0.000 0.437 321 H N -0.973 118.129 119.070 0.054 0.000 2.353 321 H HA -0.182 4.374 4.556 0.001 0.000 0.300 321 H C 1.720 177.068 175.328 0.033 0.000 1.090 321 H CA 1.698 57.774 56.048 0.047 0.000 1.327 321 H CB -0.673 29.125 29.762 0.060 0.000 1.383 321 H HN 0.338 nan 8.280 nan 0.000 0.508 322 Y N 1.468 121.811 120.300 0.072 0.000 2.145 322 Y HA -0.184 4.366 4.550 0.001 0.000 0.286 322 Y C 2.502 178.359 175.900 -0.071 0.000 1.145 322 Y CA 1.110 59.216 58.100 0.010 0.000 1.148 322 Y CB -0.609 37.881 38.460 0.050 0.000 0.981 322 Y HN 0.014 nan 8.280 nan 0.000 0.507 323 L N -0.443 120.751 121.223 -0.049 0.000 2.012 323 L HA -0.296 4.045 4.340 0.001 0.000 0.210 323 L C 2.493 179.297 176.870 -0.111 0.000 1.073 323 L CA 1.637 56.429 54.840 -0.080 0.000 0.748 323 L CB -0.853 41.161 42.059 -0.074 0.000 0.891 323 L HN 0.313 nan 8.230 nan 0.000 0.431 324 L N -0.282 120.922 121.223 -0.031 0.000 2.012 324 L HA -0.226 4.114 4.340 0.001 0.000 0.210 324 L C 2.902 179.702 176.870 -0.116 0.000 1.073 324 L CA 1.701 56.539 54.840 -0.002 0.000 0.748 324 L CB -0.795 41.303 42.059 0.064 0.000 0.891 324 L HN 0.417 nan 8.230 nan 0.000 0.431 325 S N -1.009 114.571 115.700 -0.200 0.000 2.419 325 S HA -0.186 4.284 4.470 0.001 0.000 0.233 325 S C 1.829 176.194 174.600 -0.391 0.000 1.016 325 S CA 0.806 58.855 58.200 -0.252 0.000 0.974 325 S CB -0.222 62.830 63.200 -0.245 0.000 0.786 325 S HN 0.421 nan 8.310 nan 0.000 0.492 326 Q N 0.610 120.020 119.800 -0.651 0.000 2.425 326 Q HA 0.267 4.608 4.340 0.001 0.000 0.204 326 Q C 1.468 177.167 176.000 -0.501 0.000 0.933 326 Q CA 0.688 55.960 55.803 -0.885 0.000 0.939 326 Q CB -0.142 27.377 28.738 -2.032 0.000 1.044 326 Q HN 0.824 nan 8.270 nan 0.000 0.513 327 G N 0.228 108.897 108.800 -0.219 0.000 2.147 327 G HA2 -0.186 3.775 3.960 0.001 0.000 0.244 327 G HA3 -0.186 3.775 3.960 0.001 0.000 0.244 327 G C 0.061 175.126 174.900 0.275 0.000 1.005 327 G CA 0.246 45.364 45.100 0.031 0.000 0.713 327 G HN 0.297 nan 8.290 nan 0.000 0.515 328 W N -0.677 120.635 121.300 0.019 0.000 3.278 328 W HA 0.573 5.234 4.660 0.001 0.000 0.308 328 W C 0.982 177.648 176.519 0.244 0.000 1.253 328 W CA -1.093 56.301 57.345 0.082 0.000 1.759 328 W CB -0.335 29.149 29.460 0.040 0.000 1.093 328 W HN 0.360 nan 8.180 nan 0.000 0.648 329 W N 1.762 123.115 121.300 0.089 0.000 3.275 329 W HA 0.272 4.932 4.660 0.001 0.000 0.306 329 W C -1.664 174.853 176.519 -0.004 0.000 1.259 329 W CA -0.714 56.631 57.345 0.000 0.000 1.194 329 W CB 1.593 30.989 29.460 -0.107 0.000 1.375 329 W HN -0.122 nan 8.180 nan 0.000 0.564 330 D N -0.085 120.144 120.400 -0.285 0.000 2.626 330 D HA 0.138 4.779 4.640 0.001 0.000 0.278 330 D C 0.379 176.504 176.300 -0.291 0.000 1.211 330 D CA -0.516 53.374 54.000 -0.184 0.000 0.903 330 D CB 0.993 41.717 40.800 -0.126 0.000 1.408 330 D HN 0.450 nan 8.370 nan 0.000 0.454 331 E N -0.245 119.877 120.200 -0.131 0.000 2.097 331 E HA -0.315 4.036 4.350 0.001 0.000 0.196 331 E C 1.401 177.918 176.600 -0.138 0.000 1.000 331 E CA 1.661 58.006 56.400 -0.092 0.000 0.804 331 E CB 0.139 29.818 29.700 -0.034 0.000 0.740 331 E HN 0.601 nan 8.360 nan 0.000 0.454 332 E N 0.032 120.135 120.200 -0.162 0.000 2.106 332 E HA -0.228 4.122 4.350 0.001 0.000 0.192 332 E C 2.116 178.579 176.600 -0.228 0.000 0.984 332 E CA 1.160 57.471 56.400 -0.149 0.000 0.806 332 E CB 0.055 29.684 29.700 -0.119 0.000 0.750 332 E HN 0.330 nan 8.360 nan 0.000 0.458 333 Q N -0.128 119.402 119.800 -0.450 0.000 2.123 333 Q HA -0.185 4.155 4.340 0.001 0.000 0.199 333 Q C 1.959 177.580 176.000 -0.633 0.000 0.966 333 Q CA 1.415 56.779 55.803 -0.730 0.000 0.845 333 Q CB 0.046 27.950 28.738 -1.389 0.000 0.907 333 Q HN 0.217 nan 8.270 nan 0.000 0.439 334 E N 1.203 121.108 120.200 -0.490 0.000 2.072 334 E HA -0.173 4.178 4.350 0.001 0.000 0.191 334 E C 1.468 178.190 176.600 0.203 0.000 0.985 334 E CA 1.390 57.887 56.400 0.162 0.000 0.801 334 E CB 0.166 30.009 29.700 0.238 0.000 0.750 334 E HN 0.151 nan 8.360 nan 0.000 0.452 335 K N -0.151 120.280 120.400 0.052 0.000 2.057 335 K HA -0.008 4.313 4.320 0.001 0.000 0.206 335 K C 2.194 178.831 176.600 0.062 0.000 1.050 335 K CA 1.030 57.347 56.287 0.050 0.000 0.935 335 K CB -0.162 32.340 32.500 0.005 0.000 0.715 335 K HN 0.186 nan 8.250 nan 0.000 0.439 336 A N 1.355 124.208 122.820 0.055 0.000 1.930 336 A HA -0.177 4.144 4.320 0.001 0.000 0.217 336 A C 1.903 179.607 177.584 0.199 0.000 1.175 336 A CA 0.954 53.042 52.037 0.085 0.000 0.627 336 A CB -0.829 18.202 19.000 0.052 0.000 0.815 336 A HN 0.632 nan 8.150 nan 0.000 0.443 337 W N 0.709 122.069 121.300 0.100 0.000 2.407 337 W HA -0.132 4.529 4.660 0.001 0.000 0.305 337 W C 2.168 178.773 176.519 0.143 0.000 1.196 337 W CA 1.187 58.652 57.345 0.200 0.000 1.311 337 W CB -0.209 29.530 29.460 0.465 0.000 1.135 337 W HN 0.282 nan 8.180 nan 0.000 0.514 338 R N 0.555 121.069 120.500 0.023 0.000 2.139 338 R HA -0.221 4.120 4.340 0.001 0.000 0.243 338 R C 2.310 178.491 176.300 -0.198 0.000 1.145 338 R CA 1.902 57.909 56.100 -0.154 0.000 0.976 338 R CB -0.506 29.792 30.300 -0.005 0.000 0.866 338 R HN 0.203 nan 8.270 nan 0.000 0.449 339 K N 0.949 121.285 120.400 -0.106 0.000 2.076 339 K HA -0.173 4.147 4.320 0.001 0.000 0.204 339 K C 2.124 178.647 176.600 -0.128 0.000 1.051 339 K CA 1.226 57.457 56.287 -0.093 0.000 0.949 339 K CB 0.077 32.558 32.500 -0.033 0.000 0.726 339 K HN 0.110 nan 8.250 nan 0.000 0.443 340 Q N 0.164 119.886 119.800 -0.129 0.000 2.167 340 Q HA -0.084 4.256 4.340 0.001 0.000 0.202 340 Q C 1.707 177.530 176.000 -0.295 0.000 0.970 340 Q CA 1.528 57.258 55.803 -0.121 0.000 0.855 340 Q CB 0.150 28.917 28.738 0.049 0.000 0.911 340 Q HN 0.249 nan 8.270 nan 0.000 0.438 341 S N 0.452 115.786 115.700 -0.611 0.000 2.345 341 S HA -0.131 4.340 4.470 0.001 0.000 0.220 341 S C 1.784 176.178 174.600 -0.344 0.000 1.031 341 S CA 1.163 58.958 58.200 -0.674 0.000 0.996 341 S CB -0.291 62.302 63.200 -1.012 0.000 0.882 341 S HN 0.391 nan 8.310 nan 0.000 0.445 342 R N 1.391 121.719 120.500 -0.287 0.000 2.083 342 R HA -0.105 4.236 4.340 0.001 0.000 0.237 342 R C 2.513 178.728 176.300 -0.141 0.000 1.137 342 R CA 1.589 57.576 56.100 -0.188 0.000 0.951 342 R CB -0.199 30.008 30.300 -0.155 0.000 0.851 342 R HN 0.289 nan 8.270 nan 0.000 0.434 343 R N 0.630 121.054 120.500 -0.127 0.000 2.081 343 R HA -0.140 4.200 4.340 0.001 0.000 0.235 343 R C 1.983 178.244 176.300 -0.066 0.000 1.131 343 R CA 1.869 57.920 56.100 -0.081 0.000 0.960 343 R CB -0.042 30.220 30.300 -0.064 0.000 0.856 343 R HN 0.167 nan 8.270 nan 0.000 0.436 344 K N -0.233 120.116 120.400 -0.084 0.000 2.057 344 K HA -0.090 4.231 4.320 0.001 0.000 0.207 344 K C 2.011 178.591 176.600 -0.033 0.000 1.049 344 K CA 1.561 57.818 56.287 -0.050 0.000 0.931 344 K CB -0.015 32.454 32.500 -0.052 0.000 0.714 344 K HN 0.040 nan 8.250 nan 0.000 0.440 345 V N 1.282 121.160 119.914 -0.060 0.000 2.343 345 V HA -0.253 3.867 4.120 0.001 0.000 0.247 345 V C 2.278 178.379 176.094 0.013 0.000 1.051 345 V CA 1.439 63.721 62.300 -0.031 0.000 1.036 345 V CB -0.302 31.472 31.823 -0.081 0.000 0.654 345 V HN 0.360 nan 8.190 nan 0.000 0.451 346 M N -0.566 119.020 119.600 -0.024 0.000 2.229 346 M HA -0.116 4.364 4.480 0.001 0.000 0.264 346 M C 2.122 178.470 176.300 0.079 0.000 1.063 346 M CA 1.421 56.732 55.300 0.019 0.000 1.114 346 M CB -1.136 31.440 32.600 -0.040 0.000 1.387 346 M HN 0.474 nan 8.290 nan 0.000 0.420 347 E N 0.310 120.528 120.200 0.030 0.000 2.072 347 E HA -0.115 4.236 4.350 0.001 0.000 0.191 347 E C 2.117 178.730 176.600 0.022 0.000 0.985 347 E CA 1.296 57.708 56.400 0.019 0.000 0.801 347 E CB -0.140 29.560 29.700 -0.001 0.000 0.750 347 E HN 0.493 nan 8.360 nan 0.000 0.452 348 A N 1.157 123.998 122.820 0.035 0.000 1.902 348 A HA -0.180 4.140 4.320 0.001 0.000 0.217 348 A C 1.977 179.578 177.584 0.029 0.000 1.181 348 A CA 1.012 53.064 52.037 0.025 0.000 0.623 348 A CB -0.722 18.306 19.000 0.048 0.000 0.818 348 A HN 0.299 nan 8.150 nan 0.000 0.443 349 F N 0.910 120.821 119.950 -0.066 0.000 2.069 349 F HA -0.187 4.341 4.527 0.001 0.000 0.298 349 F C 2.236 177.942 175.800 -0.157 0.000 1.113 349 F CA 2.345 60.294 58.000 -0.086 0.000 1.214 349 F CB -0.322 38.648 39.000 -0.051 0.000 0.978 349 F HN 0.358 nan 8.300 nan 0.000 0.474 350 E N -0.385 119.829 120.200 0.023 0.000 2.077 350 E HA -0.315 4.035 4.350 0.001 0.000 0.193 350 E C 2.211 178.682 176.600 -0.214 0.000 0.989 350 E CA 1.426 57.767 56.400 -0.097 0.000 0.800 350 E CB -0.369 29.337 29.700 0.011 0.000 0.746 350 E HN 0.606 nan 8.360 nan 0.000 0.452 351 Q N 0.644 120.346 119.800 -0.164 0.000 2.084 351 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 351 Q C 2.154 177.995 176.000 -0.264 0.000 0.978 351 Q CA 1.500 57.201 55.803 -0.169 0.000 0.844 351 Q CB -0.153 28.519 28.738 -0.109 0.000 0.898 351 Q HN 0.236 nan 8.270 nan 0.000 0.426 352 A N 1.048 123.653 122.820 -0.358 0.000 1.902 352 A HA -0.213 4.108 4.320 0.001 0.000 0.217 352 A C 1.821 178.946 177.584 -0.766 0.000 1.181 352 A CA 1.667 53.409 52.037 -0.491 0.000 0.623 352 A CB -0.547 18.145 19.000 -0.513 0.000 0.818 352 A HN 0.560 nan 8.150 nan 0.000 0.443 353 E N -0.720 118.915 120.200 -0.942 0.000 2.208 353 E HA -0.121 4.229 4.350 0.001 0.000 0.193 353 E C 2.207 178.543 176.600 -0.440 0.000 0.988 353 E CA 0.566 56.456 56.400 -0.850 0.000 0.828 353 E CB -0.101 29.138 29.700 -0.769 0.000 0.763 353 E HN 0.544 nan 8.360 nan 0.000 0.478 354 R N 1.001 121.299 120.500 -0.337 0.000 2.119 354 R HA 0.042 4.382 4.340 0.001 0.000 0.222 354 R C 0.734 176.926 176.300 -0.179 0.000 1.088 354 R CA 0.432 56.405 56.100 -0.212 0.000 0.984 354 R CB 0.045 30.250 30.300 -0.159 0.000 0.884 354 R HN -0.027 nan 8.270 nan 0.000 0.447 355 K N 1.997 122.278 120.400 -0.197 0.000 2.355 355 K HA 0.088 4.408 4.320 0.001 0.000 0.270 355 K C -2.174 174.340 176.600 -0.143 0.000 1.003 355 K CA -1.320 54.880 56.287 -0.144 0.000 0.957 355 K CB 0.311 32.730 32.500 -0.135 0.000 0.939 355 K HN -0.029 nan 8.250 nan 0.000 0.482 356 P HA 0.122 nan 4.420 nan 0.000 0.279 356 P C -0.920 176.286 177.300 -0.157 0.000 1.276 356 P CA -0.471 62.557 63.100 -0.120 0.000 0.801 356 P CB 0.762 32.431 31.700 -0.050 0.000 1.127 357 K N 0.272 120.496 120.400 -0.293 0.000 2.098 357 K HA 0.447 4.767 4.320 0.001 0.000 0.244 357 K C -2.146 174.397 176.600 -0.095 0.000 1.014 357 K CA -2.200 53.888 56.287 -0.331 0.000 0.917 357 K CB -1.086 30.871 32.500 -0.905 0.000 1.072 357 K HN 0.316 nan 8.250 nan 0.000 0.477 358 P HA 0.024 nan 4.420 nan 0.000 0.272 358 P C -0.195 177.269 177.300 0.273 0.000 1.240 358 P CA -0.432 62.752 63.100 0.140 0.000 0.791 358 P CB 0.353 32.129 31.700 0.126 0.000 0.978 359 N N 2.032 120.848 118.700 0.193 0.000 2.412 359 N HA -0.026 4.715 4.740 0.001 0.000 0.258 359 N C -1.541 174.077 175.510 0.179 0.000 1.236 359 N CA -1.091 52.071 53.050 0.186 0.000 0.882 359 N CB -0.022 38.538 38.487 0.122 0.000 1.066 359 N HN 0.181 nan 8.380 nan 0.000 0.465 360 P HA -0.055 nan 4.420 nan 0.000 0.223 360 P C 0.422 177.794 177.300 0.120 0.000 1.144 360 P CA 1.179 64.303 63.100 0.039 0.000 0.783 360 P CB 0.167 31.807 31.700 -0.100 0.000 0.771 361 N N -0.704 118.090 118.700 0.157 0.000 2.289 361 N HA -0.067 4.673 4.740 0.001 0.000 0.184 361 N C 1.337 176.995 175.510 0.246 0.000 1.016 361 N CA 0.409 53.601 53.050 0.237 0.000 0.872 361 N CB -0.492 38.078 38.487 0.138 0.000 0.973 361 N HN 0.148 nan 8.380 nan 0.000 0.433 362 L N 0.975 122.288 121.223 0.149 0.000 2.549 362 L HA -0.052 4.289 4.340 0.001 0.000 0.229 362 L C 2.010 178.911 176.870 0.051 0.000 1.158 362 L CA 0.287 55.192 54.840 0.108 0.000 0.842 362 L CB -0.269 41.846 42.059 0.094 0.000 0.952 362 L HN 0.390 nan 8.230 nan 0.000 0.452 363 L N -1.246 119.965 121.223 -0.020 0.000 2.201 363 L HA -0.154 4.187 4.340 0.001 0.000 0.212 363 L C 1.882 178.532 176.870 -0.367 0.000 1.105 363 L CA 1.383 56.076 54.840 -0.245 0.000 0.775 363 L CB -0.066 41.737 42.059 -0.428 0.000 0.913 363 L HN 0.120 nan 8.230 nan 0.000 0.440 364 F N -0.045 119.915 119.950 0.016 0.000 2.656 364 F HA 0.127 4.654 4.527 0.001 0.000 0.291 364 F C 1.783 177.602 175.800 0.033 0.000 1.122 364 F CA 0.086 58.099 58.000 0.021 0.000 1.427 364 F CB -0.210 38.801 39.000 0.019 0.000 1.125 364 F HN 0.092 nan 8.300 nan 0.000 0.583 365 S N -0.578 115.234 115.700 0.186 0.000 2.652 365 S HA 0.252 4.722 4.470 0.001 0.000 0.270 365 S C 0.222 174.870 174.600 0.080 0.000 1.243 365 S CA -0.473 57.805 58.200 0.130 0.000 0.999 365 S CB 1.229 64.493 63.200 0.107 0.000 0.973 365 S HN 0.332 nan 8.310 nan 0.000 0.544 366 D N -0.935 119.510 120.400 0.075 0.000 3.028 366 D HA -0.138 4.503 4.640 0.001 0.000 0.207 366 D C 0.912 177.212 176.300 -0.001 0.000 1.100 366 D CA 0.926 54.951 54.000 0.043 0.000 0.995 366 D CB -1.916 38.902 40.800 0.030 0.000 1.108 366 D HN 0.329 nan 8.370 nan 0.000 0.421 367 V N -0.892 119.022 119.914 0.000 0.000 2.307 367 V HA -0.146 3.975 4.120 0.001 0.000 0.245 367 V C 1.113 177.016 176.094 -0.319 0.000 1.045 367 V CA 1.717 63.939 62.300 -0.130 0.000 1.024 367 V CB -0.222 31.571 31.823 -0.050 0.000 0.651 367 V HN 0.223 nan 8.190 nan 0.000 0.449 368 Y N -1.680 118.642 120.300 0.036 0.000 2.630 368 Y HA 0.332 4.883 4.550 0.001 0.000 0.337 368 Y C 1.306 177.225 175.900 0.033 0.000 1.051 368 Y CA -0.638 57.481 58.100 0.031 0.000 1.121 368 Y CB 1.193 39.671 38.460 0.030 0.000 1.299 368 Y HN -0.187 nan 8.280 nan 0.000 0.498 369 Q N 0.485 120.401 119.800 0.193 0.000 2.020 369 Q HA -0.130 4.210 4.340 0.001 0.000 0.202 369 Q C 0.437 176.506 176.000 0.114 0.000 0.982 369 Q CA 1.512 57.385 55.803 0.116 0.000 0.838 369 Q CB 0.020 28.813 28.738 0.093 0.000 0.899 369 Q HN 0.738 nan 8.270 nan 0.000 0.423 370 E N 0.156 120.428 120.200 0.120 0.000 2.322 370 E HA 0.159 4.510 4.350 0.001 0.000 0.257 370 E C -0.829 175.840 176.600 0.114 0.000 1.155 370 E CA -0.439 56.012 56.400 0.085 0.000 0.936 370 E CB 0.756 30.484 29.700 0.046 0.000 1.130 370 E HN 0.238 nan 8.360 nan 0.000 0.465 371 M N 1.298 120.945 119.600 0.078 0.000 2.114 371 M HA 0.335 4.815 4.480 0.001 0.000 0.332 371 M C -2.459 173.863 176.300 0.036 0.000 1.014 371 M CA -2.112 53.243 55.300 0.093 0.000 0.956 371 M CB 1.922 34.573 32.600 0.086 0.000 1.551 371 M HN 0.221 nan 8.290 nan 0.000 0.427 372 P HA 0.071 nan 4.420 nan 0.000 0.266 372 P C -0.232 177.055 177.300 -0.021 0.000 1.195 372 P CA 0.098 63.166 63.100 -0.054 0.000 0.768 372 P CB 0.735 32.368 31.700 -0.111 0.000 0.838 373 A N 2.915 125.715 122.820 -0.035 0.000 1.978 373 A HA -0.239 4.081 4.320 0.001 0.000 0.220 373 A C 1.901 179.469 177.584 -0.026 0.000 1.170 373 A CA 1.483 53.502 52.037 -0.030 0.000 0.636 373 A CB -0.870 18.111 19.000 -0.031 0.000 0.810 373 A HN 0.527 nan 8.150 nan 0.000 0.448 374 Q N -1.305 118.484 119.800 -0.019 0.000 2.230 374 Q HA -0.045 4.296 4.340 0.001 0.000 0.202 374 Q C 1.930 177.937 176.000 0.011 0.000 0.963 374 Q CA 0.857 56.657 55.803 -0.006 0.000 0.866 374 Q CB -0.274 28.464 28.738 0.000 0.000 0.931 374 Q HN 0.593 nan 8.270 nan 0.000 0.452 375 L N 0.832 122.076 121.223 0.034 0.000 2.179 375 L HA -0.063 4.278 4.340 0.001 0.000 0.208 375 L C 2.160 179.009 176.870 -0.035 0.000 1.096 375 L CA 1.391 56.280 54.840 0.081 0.000 0.779 375 L CB -0.177 41.984 42.059 0.170 0.000 0.922 375 L HN 0.009 nan 8.230 nan 0.000 0.443 376 R N -0.435 120.029 120.500 -0.060 0.000 2.081 376 R HA -0.150 4.190 4.340 0.001 0.000 0.235 376 R C 2.168 178.364 176.300 -0.174 0.000 1.131 376 R CA 1.504 57.525 56.100 -0.132 0.000 0.960 376 R CB -0.439 29.817 30.300 -0.074 0.000 0.856 376 R HN 0.328 nan 8.270 nan 0.000 0.436 377 K N 0.891 121.225 120.400 -0.110 0.000 2.097 377 K HA -0.183 4.138 4.320 0.001 0.000 0.206 377 K C 2.209 178.733 176.600 -0.127 0.000 1.049 377 K CA 1.404 57.634 56.287 -0.096 0.000 0.933 377 K CB -0.034 32.435 32.500 -0.051 0.000 0.717 377 K HN 0.284 nan 8.250 nan 0.000 0.442 378 Q N 0.493 120.214 119.800 -0.131 0.000 2.119 378 Q HA -0.186 4.154 4.340 0.001 0.000 0.201 378 Q C 2.227 177.992 176.000 -0.392 0.000 0.972 378 Q CA 1.223 56.959 55.803 -0.112 0.000 0.847 378 Q CB 0.054 28.846 28.738 0.090 0.000 0.903 378 Q HN 0.333 nan 8.270 nan 0.000 0.433 379 Q N 0.952 120.228 119.800 -0.874 0.000 2.050 379 Q HA -0.221 4.119 4.340 0.001 0.000 0.202 379 Q C 1.554 177.251 176.000 -0.505 0.000 0.980 379 Q CA 1.437 56.444 55.803 -1.326 0.000 0.840 379 Q CB 0.146 28.196 28.738 -1.147 0.000 0.898 379 Q HN 0.402 nan 8.270 nan 0.000 0.424 380 E N -0.151 119.862 120.200 -0.312 0.000 2.110 380 E HA -0.170 4.181 4.350 0.001 0.000 0.193 380 E C 2.042 178.580 176.600 -0.103 0.000 0.988 380 E CA 1.092 57.395 56.400 -0.160 0.000 0.804 380 E CB -0.123 29.508 29.700 -0.115 0.000 0.745 380 E HN 0.235 nan 8.360 nan 0.000 0.458 381 S N 0.797 116.436 115.700 -0.102 0.000 2.368 381 S HA -0.160 4.310 4.470 0.001 0.000 0.225 381 S C 1.985 176.585 174.600 0.001 0.000 1.030 381 S CA 0.884 59.063 58.200 -0.035 0.000 0.999 381 S CB -0.117 63.063 63.200 -0.032 0.000 0.844 381 S HN 0.205 nan 8.310 nan 0.000 0.459 382 L N 1.862 123.071 121.223 -0.023 0.000 2.056 382 L HA 0.184 4.524 4.340 0.001 0.000 0.207 382 L C 2.530 179.417 176.870 0.028 0.000 1.078 382 L CA 2.081 56.939 54.840 0.031 0.000 0.749 382 L CB -1.342 40.783 42.059 0.110 0.000 0.901 382 L HN 0.326 nan 8.230 nan 0.000 0.433 383 A N -0.344 122.465 122.820 -0.018 0.000 1.908 383 A HA -0.225 4.095 4.320 0.001 0.000 0.218 383 A C 2.434 180.020 177.584 0.003 0.000 1.181 383 A CA 1.842 53.868 52.037 -0.018 0.000 0.627 383 A CB -0.564 18.412 19.000 -0.040 0.000 0.818 383 A HN 0.511 nan 8.150 nan 0.000 0.445 384 R N -1.886 118.625 120.500 0.019 0.000 2.096 384 R HA -0.150 4.190 4.340 0.001 0.000 0.235 384 R C 2.248 178.601 176.300 0.088 0.000 1.127 384 R CA 1.605 57.729 56.100 0.039 0.000 0.968 384 R CB -0.514 29.812 30.300 0.043 0.000 0.861 384 R HN 0.806 nan 8.270 nan 0.000 0.440 385 H N 0.924 120.014 119.070 0.034 0.000 2.353 385 H HA -0.022 4.534 4.556 0.001 0.000 0.300 385 H C 1.893 177.290 175.328 0.115 0.000 1.090 385 H CA 1.521 57.635 56.048 0.111 0.000 1.327 385 H CB -0.112 29.660 29.762 0.016 0.000 1.383 385 H HN 0.046 nan 8.280 nan 0.000 0.508 386 L N -0.109 121.105 121.223 -0.015 0.000 2.201 386 L HA -0.145 4.195 4.340 0.001 0.000 0.212 386 L C 2.423 179.255 176.870 -0.063 0.000 1.105 386 L CA 0.685 55.463 54.840 -0.103 0.000 0.775 386 L CB -0.349 41.639 42.059 -0.118 0.000 0.913 386 L HN 0.348 nan 8.230 nan 0.000 0.440 387 Q N -0.323 119.448 119.800 -0.048 0.000 2.124 387 Q HA -0.150 4.190 4.340 0.001 0.000 0.202 387 Q C 2.185 178.125 176.000 -0.100 0.000 0.977 387 Q CA 1.961 57.731 55.803 -0.056 0.000 0.850 387 Q CB -0.408 28.306 28.738 -0.040 0.000 0.901 387 Q HN 0.463 nan 8.270 nan 0.000 0.429 388 T N -0.804 113.662 114.554 -0.147 0.000 2.939 388 T HA -0.009 4.341 4.350 0.001 0.000 0.254 388 T C 0.809 175.223 174.700 -0.477 0.000 1.041 388 T CA 0.709 62.610 62.100 -0.332 0.000 1.142 388 T CB -0.070 68.532 68.868 -0.443 0.000 0.874 388 T HN 0.243 nan 8.240 nan 0.000 0.452 389 Y N 0.632 120.839 120.300 -0.154 0.000 2.584 389 Y HA 0.426 4.976 4.550 0.001 0.000 0.254 389 Y C 2.180 178.162 175.900 0.135 0.000 1.177 389 Y CA -0.949 57.153 58.100 0.004 0.000 1.216 389 Y CB -0.244 38.170 38.460 -0.077 0.000 1.172 389 Y HN 0.202 nan 8.280 nan 0.000 0.529 390 G N 1.184 110.055 108.800 0.118 0.000 2.507 390 G HA2 -0.363 3.598 3.960 0.001 0.000 0.221 390 G HA3 -0.363 3.598 3.960 0.001 0.000 0.221 390 G C 1.528 176.519 174.900 0.152 0.000 1.119 390 G CA 1.428 46.621 45.100 0.155 0.000 0.751 390 G HN 0.651 nan 8.290 nan 0.000 0.574 391 E N -0.234 119.943 120.200 -0.038 0.000 2.333 391 E HA -0.181 4.170 4.350 0.001 0.000 0.198 391 E C 1.356 177.822 176.600 -0.224 0.000 1.007 391 E CA 0.935 57.230 56.400 -0.176 0.000 0.845 391 E CB -0.411 29.097 29.700 -0.320 0.000 0.766 391 E HN 0.550 nan 8.360 nan 0.000 0.507 392 H N -0.843 118.277 119.070 0.083 0.000 2.526 392 H HA 0.167 4.723 4.556 0.001 0.000 0.274 392 H C -0.468 174.590 175.328 -0.449 0.000 0.999 392 H CA 0.259 56.223 56.048 -0.140 0.000 1.157 392 H CB -0.100 29.564 29.762 -0.163 0.000 1.407 392 H HN 0.187 nan 8.280 nan 0.000 0.568 393 Y N 0.736 121.082 120.300 0.077 0.000 2.562 393 Y HA 0.303 4.854 4.550 0.001 0.000 0.343 393 Y C -1.815 174.078 175.900 -0.012 0.000 1.025 393 Y CA -2.965 55.156 58.100 0.035 0.000 1.082 393 Y CB 1.314 39.785 38.460 0.018 0.000 1.264 393 Y HN -0.105 nan 8.280 nan 0.000 0.478 394 P HA 0.157 nan 4.420 nan 0.000 0.218 394 P C 0.279 177.652 177.300 0.121 0.000 1.793 394 P CA 0.358 63.478 63.100 0.033 0.000 0.941 394 P CB -0.182 31.608 31.700 0.150 0.000 1.919 395 L N -0.216 121.061 121.223 0.089 0.000 2.201 395 L HA -0.105 4.235 4.340 0.001 0.000 0.212 395 L C 1.796 178.767 176.870 0.168 0.000 1.105 395 L CA 1.118 56.034 54.840 0.127 0.000 0.775 395 L CB -0.550 41.552 42.059 0.071 0.000 0.913 395 L HN 0.105 nan 8.230 nan 0.000 0.440 396 D N -0.703 119.728 120.400 0.053 0.000 2.310 396 D HA -0.149 4.491 4.640 0.001 0.000 0.212 396 D C 1.742 178.168 176.300 0.209 0.000 0.965 396 D CA 1.186 55.230 54.000 0.073 0.000 0.879 396 D CB -0.030 40.770 40.800 -0.000 0.000 0.921 396 D HN 0.573 nan 8.370 nan 0.000 0.510 397 H N -1.752 117.427 119.070 0.181 0.000 2.562 397 H HA 0.103 4.660 4.556 0.001 0.000 0.267 397 H C 0.100 175.359 175.328 -0.115 0.000 0.959 397 H CA -0.351 55.715 56.048 0.031 0.000 1.204 397 H CB 0.436 30.201 29.762 0.005 0.000 1.430 397 H HN -0.020 nan 8.280 nan 0.000 0.545 398 F N 1.272 121.314 119.950 0.154 0.000 2.425 398 F HA 0.135 4.662 4.527 0.001 0.000 0.331 398 F C 0.515 176.357 175.800 0.070 0.000 1.085 398 F CA -1.435 56.626 58.000 0.102 0.000 1.028 398 F CB 0.893 39.949 39.000 0.092 0.000 1.177 398 F HN -0.031 nan 8.300 nan 0.000 0.487 399 D N 3.028 123.549 120.400 0.202 0.000 2.419 399 D HA 0.106 4.746 4.640 0.001 0.000 0.236 399 D C -0.065 176.316 176.300 0.135 0.000 1.165 399 D CA 0.599 54.675 54.000 0.127 0.000 0.882 399 D CB 0.493 41.348 40.800 0.092 0.000 1.201 399 D HN 0.324 nan 8.370 nan 0.000 0.443 400 K N 0.000 120.454 120.400 0.090 0.000 2.780 400 K HA 0.000 4.320 4.320 0.001 0.000 0.191 400 K CA 0.000 56.330 56.287 0.072 0.000 0.838 400 K CB 0.000 32.541 32.500 0.068 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543