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 2xa7_1_M DATA FIRST_RESID 1 DATA SEQUENCE MIGGLFIYNH KGEVLISRVY RDDIGRNAVD AFRVNVIHAR QQVRSPVTNI DATA SEQUENCE ARTSFFHVKR SNIWLAAVTK QNVNAAMVFE FLYKMCDVMA AYFGKISEEN DATA SEQUENCE IKNNFVLIYE LLDEILDFGY PQNSETGALK TFITQXXXXX XHQTKEEQSQ DATA SEQUENCE ITSQVTGQIG WRREGIKYRR NELFLDVLES VNLLMSPQGQ VLSAHVSGRV DATA SEQUENCE VMKSYLSGMP ECKFGMNDKI VIEXXXXXXX XXXXXSMEQK LISEEDLGKQ DATA SEQUENCE SIAIDDCTFH QCVRLSKFDS ERSISFIPPD GEFELMRYRT TKDIILPFRV DATA SEQUENCE IPLVREVGRT KLEVKVVIKS NFKPSLLAQK IEVRIPTPLN TSGVQVICMK DATA SEQUENCE GKAKYKASEN AIVWKIKRMA GMKESQISAE IELLPTNDKK KWARPPISMN DATA SEQUENCE FEVPFAPSGL KVRYLKVFEP KLNYSDHDVI KWVRYIGRSG IYETRC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.081 176.300 -0.364 0.000 1.140 1 M CA 0.000 55.114 55.300 -0.311 0.000 0.988 1 M CB 0.000 32.418 32.600 -0.303 0.000 1.302 2 I N 1.495 121.808 120.570 -0.428 0.000 2.441 2 I HA 0.347 4.517 4.170 -0.001 0.000 0.287 2 I C 0.479 176.361 176.117 -0.392 0.000 1.049 2 I CA 0.470 61.465 61.300 -0.508 0.000 1.381 2 I CB 1.128 38.713 38.000 -0.693 0.000 1.409 2 I HN 0.788 nan 8.210 nan 0.000 0.523 3 G N 4.649 113.266 108.800 -0.306 0.000 2.487 3 G HA2 0.266 4.226 3.960 -0.001 0.000 0.212 3 G HA3 0.266 4.226 3.960 -0.001 0.000 0.212 3 G C 0.483 175.341 174.900 -0.070 0.000 1.988 3 G CA 0.103 45.125 45.100 -0.129 0.000 0.724 3 G HN 0.669 nan 8.290 nan 0.000 0.755 4 G N -0.248 108.479 108.800 -0.122 0.000 2.544 4 G HA2 0.468 4.427 3.960 -0.001 0.000 0.242 4 G HA3 0.468 4.427 3.960 -0.001 0.000 0.242 4 G C -0.994 173.454 174.900 -0.753 0.000 1.247 4 G CA 0.141 45.032 45.100 -0.349 0.000 0.840 4 G HN 0.884 nan 8.290 nan 0.000 0.578 5 L N 1.188 121.689 121.223 -1.204 0.000 2.528 5 L HA 0.750 5.090 4.340 -0.001 0.000 0.267 5 L C -1.766 174.637 176.870 -0.778 0.000 0.961 5 L CA -1.651 52.718 54.840 -0.784 0.000 0.866 5 L CB 0.770 42.707 42.059 -0.203 0.000 1.248 5 L HN 0.461 nan 8.230 nan 0.000 0.404 6 F N 5.582 125.625 119.950 0.155 0.000 2.574 6 F HA 0.654 5.180 4.527 -0.001 0.000 0.313 6 F C -0.186 175.633 175.800 0.032 0.000 1.130 6 F CA -0.742 57.283 58.000 0.041 0.000 0.936 6 F CB 2.043 41.056 39.000 0.020 0.000 1.219 6 F HN 0.227 nan 8.300 nan 0.000 0.445 7 I N 3.253 123.849 120.570 0.043 0.000 2.433 7 I HA 0.441 4.610 4.170 -0.001 0.000 0.292 7 I C -1.296 174.758 176.117 -0.106 0.000 1.001 7 I CA -0.917 60.441 61.300 0.096 0.000 1.119 7 I CB 1.639 39.713 38.000 0.123 0.000 1.289 7 I HN 0.478 nan 8.210 nan 0.000 0.438 8 Y N 3.833 124.223 120.300 0.151 0.000 2.524 8 Y HA 0.361 4.910 4.550 -0.001 0.000 0.344 8 Y C 0.343 176.394 175.900 0.252 0.000 1.012 8 Y CA -1.361 56.817 58.100 0.130 0.000 1.068 8 Y CB 0.948 39.388 38.460 -0.033 0.000 1.249 8 Y HN 0.576 nan 8.280 nan 0.000 0.468 9 N N 1.372 120.295 118.700 0.371 0.000 2.354 9 N HA -0.073 4.667 4.740 -0.001 0.000 0.246 9 N C 0.999 176.805 175.510 0.494 0.000 1.285 9 N CA 0.117 53.394 53.050 0.378 0.000 0.925 9 N CB 0.319 38.970 38.487 0.275 0.000 1.174 9 N HN 0.909 nan 8.380 nan 0.000 0.478 10 H N 0.442 119.693 119.070 0.302 0.000 2.423 10 H HA 0.043 4.599 4.556 -0.001 0.000 0.297 10 H C 0.688 176.171 175.328 0.258 0.000 1.075 10 H CA 1.351 57.618 56.048 0.364 0.000 1.342 10 H CB -0.193 29.696 29.762 0.212 0.000 1.395 10 H HN 0.595 nan 8.280 nan 0.000 0.530 11 K N -0.055 120.174 120.400 -0.286 0.000 2.365 11 K HA 0.103 4.423 4.320 -0.001 0.000 0.199 11 K C 1.155 177.727 176.600 -0.046 0.000 1.045 11 K CA 0.796 56.949 56.287 -0.224 0.000 0.962 11 K CB 0.416 32.767 32.500 -0.248 0.000 0.759 11 K HN 0.614 nan 8.250 nan 0.000 0.469 12 G N 0.682 109.480 108.800 -0.005 0.000 2.227 12 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.168 12 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.168 12 G C -0.537 174.432 174.900 0.115 0.000 1.006 12 G CA -0.574 44.509 45.100 -0.028 0.000 0.684 12 G HN 0.273 nan 8.290 nan 0.000 0.489 13 E N 0.481 120.758 120.200 0.129 0.000 2.373 13 E HA 0.489 4.838 4.350 -0.001 0.000 0.263 13 E C 0.536 177.198 176.600 0.102 0.000 1.073 13 E CA -0.533 55.936 56.400 0.115 0.000 0.894 13 E CB 1.948 31.698 29.700 0.085 0.000 1.008 13 E HN 0.080 nan 8.360 nan 0.000 0.420 14 V N 2.613 122.509 119.914 -0.030 0.000 3.051 14 V HA -0.003 4.117 4.120 -0.001 0.000 0.306 14 V C 1.093 177.158 176.094 -0.048 0.000 1.083 14 V CA 0.362 62.524 62.300 -0.229 0.000 1.104 14 V CB 0.743 32.420 31.823 -0.244 0.000 1.027 14 V HN 0.647 nan 8.190 nan 0.000 0.483 15 L N 2.326 123.523 121.223 -0.043 0.000 2.678 15 L HA 0.464 4.804 4.340 -0.001 0.000 0.211 15 L C 0.099 177.060 176.870 0.150 0.000 1.043 15 L CA 0.347 55.251 54.840 0.106 0.000 0.881 15 L CB 0.775 42.895 42.059 0.102 0.000 1.361 15 L HN 0.695 nan 8.230 nan 0.000 0.484 16 I N -2.932 117.671 120.570 0.056 0.000 2.894 16 I HA 0.706 4.876 4.170 -0.001 0.000 0.302 16 I C -0.782 175.404 176.117 0.114 0.000 1.188 16 I CA -0.441 60.912 61.300 0.089 0.000 1.014 16 I CB 2.435 40.387 38.000 -0.079 0.000 1.242 16 I HN -0.081 nan 8.210 nan 0.000 0.430 17 S N 3.458 119.314 115.700 0.260 0.000 2.592 17 S HA 0.837 5.307 4.470 -0.001 0.000 0.275 17 S C -1.250 173.577 174.600 0.380 0.000 1.169 17 S CA -0.604 57.820 58.200 0.373 0.000 0.958 17 S CB 1.252 64.650 63.200 0.330 0.000 1.095 17 S HN 1.099 nan 8.310 nan 0.000 0.471 18 R N 3.071 123.732 120.500 0.270 0.000 2.515 18 R HA 0.687 5.027 4.340 -0.001 0.000 0.278 18 R C -2.329 173.975 176.300 0.008 0.000 1.107 18 R CA -0.396 55.783 56.100 0.131 0.000 0.945 18 R CB 1.516 31.906 30.300 0.151 0.000 1.219 18 R HN 0.525 nan 8.270 nan 0.000 0.434 19 V N 5.904 125.786 119.914 -0.053 0.000 2.448 19 V HA 0.403 4.523 4.120 -0.001 0.000 0.295 19 V C -0.584 175.460 176.094 -0.083 0.000 1.025 19 V CA -0.412 61.922 62.300 0.057 0.000 0.859 19 V CB 1.591 33.500 31.823 0.142 0.000 0.988 19 V HN 0.843 nan 8.190 nan 0.000 0.431 20 Y N 3.040 123.352 120.300 0.019 0.000 2.481 20 Y HA 0.474 5.023 4.550 -0.001 0.000 0.247 20 Y C 0.964 176.950 175.900 0.144 0.000 1.151 20 Y CA -0.312 57.828 58.100 0.066 0.000 1.238 20 Y CB 0.681 39.156 38.460 0.025 0.000 1.179 20 Y HN 0.445 nan 8.280 nan 0.000 0.524 21 R N -0.902 119.729 120.500 0.218 0.000 2.604 21 R HA 0.138 4.477 4.340 -0.001 0.000 0.270 21 R C -0.289 176.089 176.300 0.131 0.000 1.052 21 R CA -0.510 55.711 56.100 0.200 0.000 0.902 21 R CB 1.411 31.775 30.300 0.108 0.000 1.233 21 R HN -0.120 nan 8.270 nan 0.000 0.455 22 D N 0.910 121.388 120.400 0.130 0.000 2.149 22 D HA -0.188 4.451 4.640 -0.001 0.000 0.198 22 D C 0.781 177.121 176.300 0.067 0.000 0.990 22 D CA 1.692 55.743 54.000 0.085 0.000 0.839 22 D CB 0.353 41.199 40.800 0.077 0.000 0.948 22 D HN 0.489 nan 8.370 nan 0.000 0.460 23 D N 0.293 120.729 120.400 0.060 0.000 2.170 23 D HA -0.172 4.467 4.640 -0.001 0.000 0.193 23 D C 0.970 177.301 176.300 0.051 0.000 1.004 23 D CA 0.711 54.735 54.000 0.039 0.000 0.860 23 D CB -0.280 40.524 40.800 0.007 0.000 0.931 23 D HN 0.315 nan 8.370 nan 0.000 0.448 24 I N 0.653 121.267 120.570 0.073 0.000 2.764 24 I HA 0.371 4.540 4.170 -0.001 0.000 0.294 24 I C 1.349 177.527 176.117 0.102 0.000 1.045 24 I CA -0.326 61.039 61.300 0.107 0.000 1.340 24 I CB 0.619 38.726 38.000 0.180 0.000 1.436 24 I HN -0.146 nan 8.210 nan 0.000 0.567 25 G N 3.056 111.920 108.800 0.106 0.000 2.735 25 G HA2 0.498 4.457 3.960 -0.001 0.000 0.301 25 G HA3 0.498 4.457 3.960 -0.001 0.000 0.301 25 G C 0.479 175.402 174.900 0.038 0.000 1.279 25 G CA -0.496 44.645 45.100 0.068 0.000 1.019 25 G HN 0.489 nan 8.290 nan 0.000 0.497 26 R N 0.027 120.533 120.500 0.011 0.000 2.092 26 R HA -0.032 4.308 4.340 -0.001 0.000 0.231 26 R C 2.243 178.530 176.300 -0.022 0.000 1.119 26 R CA 1.183 57.269 56.100 -0.024 0.000 0.970 26 R CB -0.584 29.706 30.300 -0.017 0.000 0.864 26 R HN 0.492 nan 8.270 nan 0.000 0.440 27 N N 1.351 120.058 118.700 0.012 0.000 2.064 27 N HA -0.298 4.442 4.740 -0.001 0.000 0.200 27 N C 1.662 177.210 175.510 0.063 0.000 1.028 27 N CA 2.200 55.270 53.050 0.035 0.000 0.880 27 N CB -0.900 37.619 38.487 0.053 0.000 1.062 27 N HN 0.340 nan 8.380 nan 0.000 0.454 28 A N 0.758 123.641 122.820 0.105 0.000 1.859 28 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 28 A C 2.605 180.269 177.584 0.133 0.000 1.198 28 A CA 2.031 54.214 52.037 0.243 0.000 0.629 28 A CB -1.125 18.059 19.000 0.307 0.000 0.830 28 A HN 0.144 nan 8.150 nan 0.000 0.446 29 V N 0.390 120.200 119.914 -0.173 0.000 2.332 29 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 29 V C 2.357 178.430 176.094 -0.035 0.000 1.055 29 V CA 2.411 64.538 62.300 -0.289 0.000 1.038 29 V CB -0.683 30.826 31.823 -0.523 0.000 0.651 29 V HN 0.598 nan 8.190 nan 0.000 0.450 30 D N -0.085 120.292 120.400 -0.038 0.000 2.088 30 D HA -0.153 4.487 4.640 -0.001 0.000 0.196 30 D C 2.239 178.532 176.300 -0.012 0.000 0.983 30 D CA 1.762 55.755 54.000 -0.011 0.000 0.846 30 D CB -0.237 40.553 40.800 -0.017 0.000 0.992 30 D HN 0.323 nan 8.370 nan 0.000 0.448 31 A N 1.034 123.838 122.820 -0.026 0.000 1.935 31 A HA -0.305 4.014 4.320 -0.001 0.000 0.224 31 A C 2.361 179.847 177.584 -0.163 0.000 1.324 31 A CA 2.403 54.382 52.037 -0.098 0.000 0.686 31 A CB -1.674 17.260 19.000 -0.110 0.000 0.837 31 A HN 0.534 nan 8.150 nan 0.000 0.481 32 F N 0.136 119.858 119.950 -0.380 0.000 2.026 32 F HA -0.264 4.263 4.527 -0.001 0.000 0.296 32 F C 2.586 178.107 175.800 -0.464 0.000 1.133 32 F CA 2.049 59.755 58.000 -0.489 0.000 1.188 32 F CB -0.245 38.570 39.000 -0.309 0.000 0.968 32 F HN 0.299 nan 8.300 nan 0.000 0.476 33 R N 0.703 121.168 120.500 -0.057 0.000 2.159 33 R HA -0.245 4.095 4.340 -0.001 0.000 0.252 33 R C 1.911 178.183 176.300 -0.047 0.000 1.144 33 R CA 2.640 58.620 56.100 -0.200 0.000 0.961 33 R CB -1.009 29.250 30.300 -0.069 0.000 0.877 33 R HN 0.368 nan 8.270 nan 0.000 0.444 34 V N 1.474 121.377 119.914 -0.018 0.000 2.332 34 V HA -0.236 3.884 4.120 -0.001 0.000 0.248 34 V C 1.938 178.002 176.094 -0.049 0.000 1.055 34 V CA 2.250 64.542 62.300 -0.013 0.000 1.038 34 V CB -0.529 31.262 31.823 -0.053 0.000 0.651 34 V HN 0.492 nan 8.190 nan 0.000 0.450 35 N N -0.986 117.624 118.700 -0.150 0.000 2.463 35 N HA 0.065 4.804 4.740 -0.001 0.000 0.183 35 N C 1.538 176.881 175.510 -0.279 0.000 1.064 35 N CA 0.816 53.737 53.050 -0.214 0.000 0.879 35 N CB 1.022 39.325 38.487 -0.306 0.000 1.148 35 N HN 0.345 nan 8.380 nan 0.000 0.451 36 V N 1.822 121.479 119.914 -0.427 0.000 2.502 36 V HA 0.062 4.181 4.120 -0.001 0.000 0.234 36 V C 2.197 178.075 176.094 -0.358 0.000 1.072 36 V CA 0.467 62.482 62.300 -0.475 0.000 1.094 36 V CB -0.366 30.828 31.823 -1.047 0.000 0.761 36 V HN 0.049 nan 8.190 nan 0.000 0.489 37 I N 0.106 120.347 120.570 -0.547 0.000 2.479 37 I HA -0.329 3.840 4.170 -0.001 0.000 0.258 37 I C 2.018 177.787 176.117 -0.581 0.000 1.165 37 I CA 2.119 62.847 61.300 -0.952 0.000 1.422 37 I CB -0.330 36.925 38.000 -1.243 0.000 1.087 37 I HN 0.484 nan 8.210 nan 0.000 0.441 38 H N -1.154 117.798 119.070 -0.197 0.000 3.170 38 H HA 0.406 4.962 4.556 -0.001 0.000 0.264 38 H C 0.868 176.159 175.328 -0.061 0.000 1.113 38 H CA 0.002 55.989 56.048 -0.102 0.000 1.194 38 H CB 0.516 30.216 29.762 -0.104 0.000 1.553 38 H HN 0.196 nan 8.280 nan 0.000 0.538 39 A N 1.426 124.264 122.820 0.030 0.000 2.491 39 A HA 0.032 4.351 4.320 -0.001 0.000 0.261 39 A C 1.076 178.681 177.584 0.036 0.000 1.101 39 A CA -0.314 51.732 52.037 0.015 0.000 0.772 39 A CB 0.078 19.062 19.000 -0.026 0.000 1.043 39 A HN 0.580 nan 8.150 nan 0.000 0.501 40 R N 1.470 121.990 120.500 0.035 0.000 2.244 40 R HA -0.157 4.183 4.340 -0.001 0.000 0.252 40 R C -0.134 176.186 176.300 0.034 0.000 1.177 40 R CA 1.086 57.208 56.100 0.037 0.000 1.004 40 R CB -0.267 30.046 30.300 0.023 0.000 0.873 40 R HN 0.704 nan 8.270 nan 0.000 0.469 41 Q N 1.495 121.310 119.800 0.025 0.000 2.810 41 Q HA 0.093 4.433 4.340 -0.001 0.000 0.236 41 Q C 0.388 176.408 176.000 0.034 0.000 1.278 41 Q CA 0.166 55.983 55.803 0.023 0.000 1.065 41 Q CB 1.163 29.907 28.738 0.010 0.000 1.364 41 Q HN 0.374 nan 8.270 nan 0.000 0.570 42 Q N 0.671 120.501 119.800 0.050 0.000 1.927 42 Q HA -0.091 4.248 4.340 -0.001 0.000 0.210 42 Q C 0.125 176.166 176.000 0.069 0.000 1.001 42 Q CA 0.956 56.802 55.803 0.072 0.000 0.862 42 Q CB 0.110 28.894 28.738 0.078 0.000 0.934 42 Q HN 0.390 nan 8.270 nan 0.000 0.420 43 V N 2.104 122.051 119.914 0.055 0.000 2.971 43 V HA -0.281 3.838 4.120 -0.001 0.000 0.289 43 V C 0.567 176.690 176.094 0.049 0.000 1.298 43 V CA 1.388 63.717 62.300 0.048 0.000 1.374 43 V CB -0.478 31.366 31.823 0.034 0.000 0.823 43 V HN 0.387 nan 8.190 nan 0.000 0.473 44 R N 2.792 123.328 120.500 0.061 0.000 3.467 44 R HA 0.745 5.085 4.340 -0.001 0.000 0.202 44 R C -0.226 176.109 176.300 0.060 0.000 1.167 44 R CA 0.007 56.142 56.100 0.060 0.000 0.808 44 R CB 1.386 31.736 30.300 0.083 0.000 1.357 44 R HN 0.713 nan 8.270 nan 0.000 0.429 45 S N -0.342 115.406 115.700 0.080 0.000 2.851 45 S HA 0.494 4.963 4.470 -0.001 0.000 0.313 45 S C -2.312 172.387 174.600 0.165 0.000 1.163 45 S CA -0.945 57.305 58.200 0.083 0.000 0.850 45 S CB 2.134 65.367 63.200 0.055 0.000 1.245 45 S HN 0.454 nan 8.310 nan 0.000 0.558 46 P HA 0.257 nan 4.420 nan 0.000 0.268 46 P C 0.145 177.677 177.300 0.386 0.000 1.248 46 P CA 0.276 63.559 63.100 0.305 0.000 0.851 46 P CB 0.052 31.859 31.700 0.178 0.000 1.238 47 V N -2.737 117.290 119.914 0.189 0.000 2.630 47 V HA 0.785 4.904 4.120 -0.001 0.000 0.305 47 V C -0.227 175.917 176.094 0.085 0.000 1.046 47 V CA -0.379 61.945 62.300 0.039 0.000 0.934 47 V CB 1.457 33.132 31.823 -0.248 0.000 1.003 47 V HN -0.187 nan 8.190 nan 0.000 0.451 48 T N 2.439 117.076 114.554 0.138 0.000 2.906 48 T HA 0.404 4.754 4.350 -0.001 0.000 0.295 48 T C -0.860 173.967 174.700 0.211 0.000 1.075 48 T CA -0.565 61.605 62.100 0.117 0.000 1.005 48 T CB 1.642 70.508 68.868 -0.003 0.000 1.136 48 T HN 0.907 nan 8.240 nan 0.000 0.498 49 N N 2.258 121.047 118.700 0.149 0.000 2.424 49 N HA 0.448 5.187 4.740 -0.001 0.000 0.271 49 N C -1.236 174.364 175.510 0.150 0.000 0.985 49 N CA -0.301 52.863 53.050 0.190 0.000 0.921 49 N CB 0.762 39.319 38.487 0.116 0.000 1.149 49 N HN 0.455 nan 8.380 nan 0.000 0.492 50 I N 2.628 123.346 120.570 0.246 0.000 2.355 50 I HA 0.313 4.482 4.170 -0.001 0.000 0.288 50 I C 0.463 176.686 176.117 0.177 0.000 0.999 50 I CA -0.541 60.831 61.300 0.121 0.000 1.163 50 I CB 1.553 39.523 38.000 -0.049 0.000 1.316 50 I HN 0.615 nan 8.210 nan 0.000 0.454 51 A N 5.207 128.086 122.820 0.099 0.000 1.936 51 A HA -0.226 4.094 4.320 -0.001 0.000 0.254 51 A C 1.085 178.725 177.584 0.094 0.000 1.352 51 A CA 0.415 52.501 52.037 0.082 0.000 0.724 51 A CB -1.278 17.765 19.000 0.071 0.000 1.196 51 A HN 0.938 nan 8.150 nan 0.000 0.283 52 R N -0.773 119.771 120.500 0.072 0.000 3.255 52 R HA -0.235 4.105 4.340 -0.001 0.000 0.229 52 R C 0.060 176.393 176.300 0.055 0.000 0.920 52 R CA 1.552 57.687 56.100 0.057 0.000 0.624 52 R CB -1.738 28.584 30.300 0.036 0.000 1.072 52 R HN 0.887 nan 8.270 nan 0.000 0.491 53 T N -1.131 113.485 114.554 0.103 0.000 2.893 53 T HA 0.451 4.800 4.350 -0.001 0.000 0.293 53 T C -0.367 174.343 174.700 0.017 0.000 1.027 53 T CA -0.692 61.416 62.100 0.013 0.000 0.988 53 T CB 2.337 71.218 68.868 0.021 0.000 1.043 53 T HN -0.049 nan 8.240 nan 0.000 0.461 54 S N 1.483 117.064 115.700 -0.198 0.000 2.501 54 S HA 0.786 5.256 4.470 -0.001 0.000 0.301 54 S C -1.317 173.103 174.600 -0.300 0.000 1.096 54 S CA -0.655 57.541 58.200 -0.006 0.000 1.063 54 S CB 0.449 63.730 63.200 0.136 0.000 1.042 54 S HN 0.530 nan 8.310 nan 0.000 0.494 55 F N 2.676 122.790 119.950 0.272 0.000 2.579 55 F HA 0.557 5.083 4.527 -0.001 0.000 0.325 55 F C -0.780 175.312 175.800 0.487 0.000 1.162 55 F CA -0.792 57.385 58.000 0.296 0.000 0.946 55 F CB 0.962 40.010 39.000 0.080 0.000 1.211 55 F HN 0.368 nan 8.300 nan 0.000 0.447 56 F N 2.770 122.811 119.950 0.153 0.000 2.483 56 F HA 0.604 5.131 4.527 -0.001 0.000 0.329 56 F C 0.269 176.305 175.800 0.394 0.000 1.064 56 F CA -1.200 56.828 58.000 0.046 0.000 0.986 56 F CB 1.296 40.018 39.000 -0.464 0.000 1.218 56 F HN 0.510 nan 8.300 nan 0.000 0.484 57 H N -0.978 118.398 119.070 0.511 0.000 3.068 57 H HA 0.681 5.237 4.556 -0.001 0.000 0.342 57 H C -2.129 173.547 175.328 0.580 0.000 1.284 57 H CA -1.039 55.363 56.048 0.590 0.000 1.181 57 H CB 0.591 30.822 29.762 0.781 0.000 1.898 57 H HN 0.371 nan 8.280 nan 0.000 0.540 58 V N 0.999 121.137 119.914 0.375 0.000 2.994 58 V HA 0.551 4.670 4.120 -0.001 0.000 0.318 58 V C 0.166 176.381 176.094 0.201 0.000 1.085 58 V CA -1.079 61.351 62.300 0.216 0.000 0.998 58 V CB 1.860 33.873 31.823 0.317 0.000 1.063 58 V HN 0.665 nan 8.190 nan 0.000 0.447 59 K N 1.913 122.339 120.400 0.044 0.000 2.270 59 K HA 0.742 5.062 4.320 -0.001 0.000 0.255 59 K C -0.991 175.577 176.600 -0.052 0.000 0.936 59 K CA -0.861 55.383 56.287 -0.071 0.000 0.809 59 K CB 1.694 34.011 32.500 -0.305 0.000 1.131 59 K HN 0.520 nan 8.250 nan 0.000 0.427 60 R N 1.176 121.649 120.500 -0.046 0.000 2.698 60 R HA 0.369 4.708 4.340 -0.001 0.000 0.275 60 R C 0.002 176.270 176.300 -0.052 0.000 1.001 60 R CA -0.758 55.323 56.100 -0.032 0.000 0.896 60 R CB 1.576 31.888 30.300 0.020 0.000 1.218 60 R HN 0.861 nan 8.270 nan 0.000 0.462 61 S N 1.173 116.839 115.700 -0.057 0.000 4.054 61 S HA -0.259 4.210 4.470 -0.001 0.000 0.618 61 S C -0.238 174.292 174.600 -0.117 0.000 2.026 61 S CA 1.638 59.796 58.200 -0.069 0.000 4.205 61 S CB -0.658 62.518 63.200 -0.039 0.000 0.233 61 S HN 0.863 nan 8.310 nan 0.000 0.612 62 N N 1.818 120.440 118.700 -0.130 0.000 2.776 62 N HA 0.540 5.280 4.740 -0.001 0.000 0.245 62 N C -1.248 174.215 175.510 -0.079 0.000 1.121 62 N CA -0.325 52.620 53.050 -0.175 0.000 0.852 62 N CB 1.140 39.535 38.487 -0.153 0.000 1.142 62 N HN 0.429 nan 8.380 nan 0.000 0.514 63 I N 1.947 122.450 120.570 -0.112 0.000 2.690 63 I HA 0.217 4.387 4.170 -0.001 0.000 0.286 63 I C -1.477 174.723 176.117 0.140 0.000 1.313 63 I CA -0.245 61.125 61.300 0.117 0.000 1.070 63 I CB 1.557 39.621 38.000 0.107 0.000 1.323 63 I HN 0.390 nan 8.210 nan 0.000 0.432 64 W N 7.018 128.443 121.300 0.209 0.000 2.449 64 W HA 0.691 5.351 4.660 -0.000 0.000 0.331 64 W C -0.339 176.355 176.519 0.292 0.000 1.119 64 W CA -0.730 56.761 57.345 0.243 0.000 1.240 64 W CB 1.001 30.542 29.460 0.134 0.000 1.251 64 W HN 0.252 nan 8.180 nan 0.000 0.576 65 L N 2.982 124.549 121.223 0.573 0.000 2.471 65 L HA 0.681 5.020 4.340 -0.001 0.000 0.263 65 L C -0.472 176.704 176.870 0.510 0.000 0.985 65 L CA -0.419 54.694 54.840 0.455 0.000 0.868 65 L CB 0.585 42.848 42.059 0.340 0.000 1.203 65 L HN 0.585 nan 8.230 nan 0.000 0.429 66 A N 3.454 126.579 122.820 0.508 0.000 2.337 66 A HA 0.957 5.277 4.320 -0.001 0.000 0.329 66 A C -0.652 177.134 177.584 0.337 0.000 1.146 66 A CA -0.193 52.202 52.037 0.596 0.000 0.800 66 A CB 1.596 21.043 19.000 0.745 0.000 1.220 66 A HN 0.708 nan 8.150 nan 0.000 0.472 67 A N 1.121 124.074 122.820 0.223 0.000 2.401 67 A HA 0.774 5.094 4.320 -0.001 0.000 0.310 67 A C -0.984 176.470 177.584 -0.218 0.000 1.075 67 A CA -0.514 51.446 52.037 -0.128 0.000 0.746 67 A CB 1.483 20.305 19.000 -0.298 0.000 1.277 67 A HN 1.344 nan 8.150 nan 0.000 0.425 68 V N 0.542 120.245 119.914 -0.351 0.000 2.760 68 V HA 0.811 4.930 4.120 -0.001 0.000 0.309 68 V C -0.060 175.768 176.094 -0.443 0.000 1.077 68 V CA -0.368 61.694 62.300 -0.396 0.000 0.910 68 V CB 1.818 33.540 31.823 -0.169 0.000 1.008 68 V HN 1.085 nan 8.190 nan 0.000 0.424 69 T N 2.311 116.576 114.554 -0.483 0.000 2.896 69 T HA 0.488 4.838 4.350 -0.001 0.000 0.297 69 T C -0.271 174.272 174.700 -0.261 0.000 1.108 69 T CA -0.529 61.358 62.100 -0.356 0.000 1.004 69 T CB 2.057 70.691 68.868 -0.390 0.000 1.159 69 T HN 0.692 nan 8.240 nan 0.000 0.499 70 K N 1.828 122.124 120.400 -0.174 0.000 2.564 70 K HA 0.251 4.571 4.320 -0.001 0.000 0.205 70 K C -0.229 176.322 176.600 -0.082 0.000 1.053 70 K CA -0.137 56.085 56.287 -0.108 0.000 1.072 70 K CB 0.860 33.320 32.500 -0.066 0.000 0.822 70 K HN 0.491 nan 8.250 nan 0.000 0.497 71 Q N -0.349 119.389 119.800 -0.105 0.000 3.106 71 Q HA 0.228 4.568 4.340 -0.001 0.000 0.247 71 Q C -0.190 175.776 176.000 -0.056 0.000 1.033 71 Q CA -0.709 55.047 55.803 -0.077 0.000 0.888 71 Q CB 0.537 29.219 28.738 -0.093 0.000 1.586 71 Q HN -0.010 nan 8.270 nan 0.000 0.482 72 N N 1.166 119.839 118.700 -0.045 0.000 3.228 72 N HA 0.197 4.936 4.740 -0.001 0.000 0.289 72 N C -0.711 174.779 175.510 -0.033 0.000 1.419 72 N CA -0.160 52.878 53.050 -0.020 0.000 1.088 72 N CB 0.408 38.888 38.487 -0.012 0.000 1.357 72 N HN 0.407 nan 8.380 nan 0.000 0.504 73 V N 0.470 120.357 119.914 -0.044 0.000 3.237 73 V HA 0.099 4.218 4.120 -0.001 0.000 0.305 73 V C 1.006 177.095 176.094 -0.008 0.000 1.096 73 V CA -0.922 61.335 62.300 -0.071 0.000 1.130 73 V CB 0.465 32.211 31.823 -0.127 0.000 1.048 73 V HN 0.468 nan 8.190 nan 0.000 0.484 74 N N 1.645 120.327 118.700 -0.031 0.000 2.427 74 N HA 0.133 4.872 4.740 -0.001 0.000 0.269 74 N C 0.864 176.423 175.510 0.081 0.000 1.235 74 N CA 0.693 53.748 53.050 0.009 0.000 0.934 74 N CB 1.261 39.736 38.487 -0.020 0.000 1.121 74 N HN 0.984 nan 8.380 nan 0.000 0.480 75 A N 5.790 128.674 122.820 0.107 0.000 1.908 75 A HA -0.150 4.170 4.320 -0.001 0.000 0.211 75 A C 2.112 179.822 177.584 0.209 0.000 1.225 75 A CA 2.624 54.746 52.037 0.142 0.000 0.689 75 A CB -1.588 17.450 19.000 0.064 0.000 0.843 75 A HN 0.930 nan 8.150 nan 0.000 0.472 76 A N -1.094 121.836 122.820 0.184 0.000 1.827 76 A HA -0.436 3.884 4.320 -0.001 0.000 0.262 76 A C 2.282 179.971 177.584 0.177 0.000 2.408 76 A CA 3.613 55.755 52.037 0.175 0.000 0.827 76 A CB -1.178 17.876 19.000 0.091 0.000 0.840 76 A HN 0.816 nan 8.150 nan 0.000 0.513 77 M N -0.848 118.818 119.600 0.110 0.000 2.082 77 M HA -0.174 4.306 4.480 -0.001 0.000 0.258 77 M C 2.096 178.450 176.300 0.089 0.000 1.069 77 M CA 2.674 58.020 55.300 0.076 0.000 1.102 77 M CB -0.523 32.087 32.600 0.016 0.000 1.336 77 M HN 0.323 nan 8.290 nan 0.000 0.404 78 V N 0.104 120.055 119.914 0.061 0.000 2.427 78 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 78 V C 2.101 178.234 176.094 0.065 0.000 1.051 78 V CA 1.672 63.951 62.300 -0.035 0.000 1.048 78 V CB -0.900 30.797 31.823 -0.210 0.000 0.666 78 V HN 0.377 nan 8.190 nan 0.000 0.456 79 F N 0.400 120.410 119.950 0.100 0.000 2.010 79 F HA -0.185 4.342 4.527 -0.000 0.000 0.296 79 F C 2.726 178.276 175.800 -0.417 0.000 1.146 79 F CA 1.763 59.662 58.000 -0.169 0.000 1.181 79 F CB -0.323 38.538 39.000 -0.231 0.000 0.965 79 F HN 0.084 nan 8.300 nan 0.000 0.480 80 E N 0.058 120.238 120.200 -0.035 0.000 2.136 80 E HA -0.316 4.033 4.350 -0.001 0.000 0.202 80 E C 1.949 178.592 176.600 0.071 0.000 1.019 80 E CA 1.848 58.257 56.400 0.015 0.000 0.819 80 E CB -0.979 28.781 29.700 0.101 0.000 0.739 80 E HN 0.468 nan 8.360 nan 0.000 0.458 81 F N 1.267 121.198 119.950 -0.031 0.000 2.046 81 F HA -0.226 4.300 4.527 -0.000 0.000 0.297 81 F C 2.373 178.177 175.800 0.007 0.000 1.123 81 F CA 1.455 59.445 58.000 -0.017 0.000 1.199 81 F CB -0.355 38.609 39.000 -0.060 0.000 0.972 81 F HN -0.092 nan 8.300 nan 0.000 0.474 82 L N -0.616 120.774 121.223 0.279 0.000 2.051 82 L HA -0.319 4.020 4.340 -0.001 0.000 0.214 82 L C 2.441 179.414 176.870 0.172 0.000 1.076 82 L CA 1.321 56.288 54.840 0.212 0.000 0.758 82 L CB -1.237 40.967 42.059 0.241 0.000 0.890 82 L HN 0.222 nan 8.230 nan 0.000 0.433 83 Y N 0.224 120.584 120.300 0.100 0.000 2.053 83 Y HA -0.266 4.283 4.550 -0.000 0.000 0.277 83 Y C 2.658 178.519 175.900 -0.065 0.000 1.159 83 Y CA 0.743 58.857 58.100 0.023 0.000 1.125 83 Y CB -1.037 37.445 38.460 0.036 0.000 0.969 83 Y HN 0.045 nan 8.280 nan 0.000 0.492 84 K N 0.383 120.808 120.400 0.042 0.000 2.059 84 K HA -0.273 4.047 4.320 -0.001 0.000 0.212 84 K C 2.224 178.711 176.600 -0.188 0.000 1.050 84 K CA 1.936 58.162 56.287 -0.102 0.000 0.927 84 K CB -0.932 31.458 32.500 -0.185 0.000 0.714 84 K HN 0.507 nan 8.250 nan 0.000 0.447 85 M N 0.272 119.673 119.600 -0.332 0.000 2.115 85 M HA -0.254 4.225 4.480 -0.001 0.000 0.258 85 M C 2.397 178.646 176.300 -0.086 0.000 1.071 85 M CA 2.201 57.353 55.300 -0.247 0.000 1.100 85 M CB -0.670 31.785 32.600 -0.242 0.000 1.292 85 M HN 0.113 nan 8.290 nan 0.000 0.415 86 C N 1.364 120.658 119.300 -0.010 0.000 2.391 86 C HA -0.200 4.260 4.460 -0.001 0.000 0.276 86 C C 2.218 177.176 174.990 -0.053 0.000 1.217 86 C CA 1.499 60.516 59.018 -0.002 0.000 1.766 86 C CB -1.593 26.177 27.740 0.050 0.000 2.046 86 C HN 0.673 nan 8.230 nan 0.000 0.475 87 D N 0.408 120.780 120.400 -0.047 0.000 2.149 87 D HA -0.103 4.537 4.640 -0.001 0.000 0.198 87 D C 2.089 178.331 176.300 -0.096 0.000 0.990 87 D CA 1.027 54.987 54.000 -0.067 0.000 0.839 87 D CB -0.520 40.256 40.800 -0.041 0.000 0.948 87 D HN 0.330 nan 8.370 nan 0.000 0.460 88 V N 0.741 120.602 119.914 -0.088 0.000 2.515 88 V HA -0.194 3.926 4.120 -0.001 0.000 0.250 88 V C 2.355 178.393 176.094 -0.093 0.000 1.058 88 V CA 1.239 63.500 62.300 -0.066 0.000 1.064 88 V CB -0.361 31.455 31.823 -0.012 0.000 0.675 88 V HN 0.225 nan 8.190 nan 0.000 0.461 89 M N -0.429 119.067 119.600 -0.173 0.000 2.236 89 M HA 0.014 4.493 4.480 -0.001 0.000 0.266 89 M C 2.415 178.317 176.300 -0.663 0.000 1.070 89 M CA 1.565 56.611 55.300 -0.422 0.000 1.137 89 M CB -0.501 31.939 32.600 -0.265 0.000 1.378 89 M HN 0.357 nan 8.290 nan 0.000 0.426 90 A N 1.057 123.673 122.820 -0.340 0.000 1.865 90 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 90 A C 2.430 179.848 177.584 -0.276 0.000 1.191 90 A CA 2.114 53.989 52.037 -0.270 0.000 0.623 90 A CB -1.101 17.813 19.000 -0.144 0.000 0.826 90 A HN 0.472 nan 8.150 nan 0.000 0.444 91 A N -1.502 121.171 122.820 -0.244 0.000 1.940 91 A HA -0.227 4.093 4.320 -0.001 0.000 0.221 91 A C 2.116 179.491 177.584 -0.348 0.000 1.190 91 A CA 1.984 53.861 52.037 -0.268 0.000 0.647 91 A CB -0.891 17.944 19.000 -0.275 0.000 0.821 91 A HN 0.670 nan 8.150 nan 0.000 0.457 92 Y N -1.847 118.255 120.300 -0.330 0.000 2.337 92 Y HA 0.068 4.618 4.550 -0.001 0.000 0.293 92 Y C 1.023 176.888 175.900 -0.059 0.000 1.123 92 Y CA 1.500 59.470 58.100 -0.216 0.000 1.201 92 Y CB 0.172 38.546 38.460 -0.143 0.000 1.011 92 Y HN 0.482 nan 8.280 nan 0.000 0.545 93 F N -3.678 116.333 119.950 0.102 0.000 2.769 93 F HA 0.575 5.102 4.527 -0.001 0.000 0.341 93 F C 0.957 176.766 175.800 0.015 0.000 1.279 93 F CA -0.426 57.601 58.000 0.045 0.000 1.037 93 F CB -0.133 38.891 39.000 0.040 0.000 1.333 93 F HN 0.006 nan 8.300 nan 0.000 0.505 94 G N 1.462 110.223 108.800 -0.064 0.000 3.581 94 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.336 94 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.336 94 G C 0.341 175.250 174.900 0.015 0.000 1.259 94 G CA 0.592 45.676 45.100 -0.027 0.000 1.001 94 G HN 0.417 nan 8.290 nan 0.000 0.662 95 K N 1.926 122.378 120.400 0.086 0.000 2.436 95 K HA 0.285 4.605 4.320 -0.001 0.000 0.282 95 K C 0.348 177.035 176.600 0.145 0.000 1.044 95 K CA 0.066 56.402 56.287 0.081 0.000 1.028 95 K CB -0.149 32.392 32.500 0.067 0.000 0.919 95 K HN 0.414 nan 8.250 nan 0.000 0.474 96 I N 3.458 124.082 120.570 0.089 0.000 2.256 96 I HA -0.002 4.167 4.170 -0.001 0.000 0.294 96 I C 0.538 176.707 176.117 0.085 0.000 1.127 96 I CA -0.027 61.343 61.300 0.117 0.000 1.247 96 I CB 0.608 38.649 38.000 0.067 0.000 1.460 96 I HN 0.405 nan 8.210 nan 0.000 0.511 97 S N 3.884 119.638 115.700 0.090 0.000 2.627 97 S HA 0.288 4.758 4.470 -0.001 0.000 0.283 97 S C 0.891 175.514 174.600 0.038 0.000 1.127 97 S CA -0.632 57.596 58.200 0.047 0.000 0.863 97 S CB 1.993 65.206 63.200 0.021 0.000 1.121 97 S HN 0.648 nan 8.310 nan 0.000 0.479 98 E N 1.065 121.288 120.200 0.037 0.000 2.048 98 E HA -0.228 4.122 4.350 -0.001 0.000 0.202 98 E C 1.396 177.987 176.600 -0.014 0.000 1.021 98 E CA 2.035 58.460 56.400 0.042 0.000 0.825 98 E CB -0.171 29.577 29.700 0.079 0.000 0.756 98 E HN 0.789 nan 8.360 nan 0.000 0.454 99 E N -0.138 120.047 120.200 -0.026 0.000 2.106 99 E HA -0.167 4.183 4.350 -0.001 0.000 0.192 99 E C 1.963 178.488 176.600 -0.124 0.000 0.984 99 E CA 0.866 57.224 56.400 -0.070 0.000 0.806 99 E CB -0.143 29.528 29.700 -0.048 0.000 0.750 99 E HN 0.218 nan 8.360 nan 0.000 0.458 100 N N 0.101 118.746 118.700 -0.091 0.000 2.223 100 N HA -0.129 4.610 4.740 -0.001 0.000 0.185 100 N C 1.610 176.976 175.510 -0.240 0.000 1.016 100 N CA 0.729 53.696 53.050 -0.138 0.000 0.863 100 N CB 0.212 38.700 38.487 0.002 0.000 0.983 100 N HN 0.054 nan 8.380 nan 0.000 0.429 101 I N 0.938 121.432 120.570 -0.126 0.000 2.188 101 I HA -0.160 4.010 4.170 -0.001 0.000 0.237 101 I C 2.009 177.942 176.117 -0.306 0.000 1.073 101 I CA 1.047 62.271 61.300 -0.127 0.000 1.359 101 I CB -0.991 37.011 38.000 0.004 0.000 1.083 101 I HN 0.156 nan 8.210 nan 0.000 0.412 102 K N 1.107 121.317 120.400 -0.316 0.000 2.013 102 K HA -0.220 4.100 4.320 -0.001 0.000 0.225 102 K C 1.187 177.273 176.600 -0.857 0.000 1.056 102 K CA 1.675 57.590 56.287 -0.620 0.000 0.971 102 K CB -0.503 31.799 32.500 -0.330 0.000 0.731 102 K HN 0.333 nan 8.250 nan 0.000 0.450 103 N N 1.722 120.116 118.700 -0.510 0.000 2.719 103 N HA -0.086 4.654 4.740 -0.001 0.000 0.207 103 N C 0.195 175.437 175.510 -0.446 0.000 1.551 103 N CA 0.600 53.390 53.050 -0.433 0.000 0.914 103 N CB -0.172 38.145 38.487 -0.283 0.000 1.215 103 N HN 0.283 nan 8.380 nan 0.000 0.480 104 N N -0.909 117.484 118.700 -0.513 0.000 1.997 104 N HA 0.040 4.779 4.740 -0.001 0.000 0.225 104 N C 0.629 176.047 175.510 -0.153 0.000 1.383 104 N CA -0.208 52.613 53.050 -0.381 0.000 0.770 104 N CB 0.296 38.409 38.487 -0.624 0.000 1.178 104 N HN -0.078 nan 8.380 nan 0.000 0.515 105 F N 1.932 121.839 119.950 -0.072 0.000 2.138 105 F HA -0.390 4.137 4.527 -0.000 0.000 0.290 105 F C 2.549 178.396 175.800 0.077 0.000 1.133 105 F CA 1.796 59.805 58.000 0.015 0.000 1.280 105 F CB -1.377 37.693 39.000 0.117 0.000 0.924 105 F HN -0.164 nan 8.300 nan 0.000 0.528 106 V N -0.513 119.600 119.914 0.332 0.000 2.282 106 V HA -0.301 3.818 4.120 -0.001 0.000 0.249 106 V C 2.327 178.499 176.094 0.131 0.000 1.057 106 V CA 1.749 64.189 62.300 0.234 0.000 1.032 106 V CB -0.996 30.906 31.823 0.132 0.000 0.645 106 V HN 0.235 nan 8.190 nan 0.000 0.447 107 L N -0.386 120.856 121.223 0.031 0.000 1.921 107 L HA -0.172 4.168 4.340 -0.001 0.000 0.219 107 L C 2.289 179.131 176.870 -0.047 0.000 1.081 107 L CA 2.132 56.937 54.840 -0.058 0.000 0.771 107 L CB -0.839 41.154 42.059 -0.111 0.000 0.888 107 L HN 0.181 nan 8.230 nan 0.000 0.433 108 I N -1.643 118.902 120.570 -0.042 0.000 2.267 108 I HA -0.516 3.653 4.170 -0.001 0.000 0.239 108 I C 2.470 178.528 176.117 -0.098 0.000 0.984 108 I CA 2.192 63.444 61.300 -0.081 0.000 1.272 108 I CB -1.040 36.864 38.000 -0.161 0.000 0.976 108 I HN 0.292 nan 8.210 nan 0.000 0.407 109 Y N 1.130 121.464 120.300 0.058 0.000 2.089 109 Y HA -0.223 4.326 4.550 -0.001 0.000 0.282 109 Y C 2.755 178.664 175.900 0.015 0.000 1.139 109 Y CA 1.760 59.882 58.100 0.036 0.000 1.123 109 Y CB -0.847 37.622 38.460 0.016 0.000 0.980 109 Y HN 0.249 nan 8.280 nan 0.000 0.493 110 E N 0.180 120.463 120.200 0.138 0.000 2.114 110 E HA -0.265 4.085 4.350 -0.001 0.000 0.199 110 E C 2.144 178.760 176.600 0.027 0.000 1.008 110 E CA 1.758 58.191 56.400 0.054 0.000 0.810 110 E CB -0.762 28.931 29.700 -0.013 0.000 0.739 110 E HN 0.422 nan 8.360 nan 0.000 0.456 111 L N 0.720 121.937 121.223 -0.011 0.000 1.955 111 L HA -0.231 4.109 4.340 -0.001 0.000 0.213 111 L C 2.563 179.496 176.870 0.104 0.000 1.072 111 L CA 1.084 55.923 54.840 -0.002 0.000 0.755 111 L CB -0.587 41.445 42.059 -0.045 0.000 0.888 111 L HN 0.171 nan 8.230 nan 0.000 0.432 112 L N -0.150 121.159 121.223 0.143 0.000 2.021 112 L HA -0.331 4.009 4.340 -0.001 0.000 0.215 112 L C 2.386 179.458 176.870 0.337 0.000 1.074 112 L CA 2.319 57.315 54.840 0.260 0.000 0.760 112 L CB -1.317 40.894 42.059 0.253 0.000 0.889 112 L HN 0.450 nan 8.230 nan 0.000 0.433 113 D N -0.888 119.651 120.400 0.232 0.000 2.178 113 D HA -0.205 4.435 4.640 -0.001 0.000 0.201 113 D C 2.044 178.473 176.300 0.216 0.000 0.980 113 D CA 1.104 55.223 54.000 0.197 0.000 0.842 113 D CB 0.320 41.182 40.800 0.104 0.000 0.948 113 D HN 0.228 nan 8.370 nan 0.000 0.472 114 E N 0.369 120.676 120.200 0.180 0.000 2.022 114 E HA 0.009 4.359 4.350 -0.001 0.000 0.190 114 E C 2.145 178.873 176.600 0.213 0.000 0.973 114 E CA 0.334 56.844 56.400 0.184 0.000 0.816 114 E CB -0.838 28.929 29.700 0.112 0.000 0.781 114 E HN 0.309 nan 8.360 nan 0.000 0.456 115 I N 0.045 120.732 120.570 0.196 0.000 2.677 115 I HA -0.229 3.941 4.170 -0.001 0.000 0.268 115 I C -0.113 176.177 176.117 0.289 0.000 1.183 115 I CA 1.077 62.508 61.300 0.219 0.000 1.444 115 I CB 0.097 38.211 38.000 0.190 0.000 1.125 115 I HN 0.209 nan 8.210 nan 0.000 0.465 116 L N 0.200 121.577 121.223 0.257 0.000 3.657 116 L HA 0.291 4.630 4.340 -0.001 0.000 0.264 116 L C -1.808 175.158 176.870 0.160 0.000 0.988 116 L CA -0.537 54.396 54.840 0.156 0.000 1.245 116 L CB 0.848 42.920 42.059 0.021 0.000 1.965 116 L HN -0.028 nan 8.230 nan 0.000 0.626 117 D N 5.163 125.659 120.400 0.160 0.000 2.549 117 D HA 0.548 5.188 4.640 -0.001 0.000 0.251 117 D C -0.034 176.407 176.300 0.236 0.000 1.153 117 D CA -0.036 54.111 54.000 0.245 0.000 0.861 117 D CB 0.828 41.735 40.800 0.178 0.000 1.207 117 D HN 0.628 nan 8.370 nan 0.000 0.543 118 F N 3.879 123.906 119.950 0.128 0.000 2.844 118 F HA -0.161 4.365 4.527 -0.001 0.000 0.288 118 F C 1.154 176.963 175.800 0.014 0.000 0.732 118 F CA 1.941 59.947 58.000 0.009 0.000 1.378 118 F CB -1.167 37.672 39.000 -0.269 0.000 1.597 118 F HN 0.848 nan 8.300 nan 0.000 0.376 119 G N -1.029 107.712 108.800 -0.099 0.000 2.241 119 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.244 119 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.244 119 G C 0.057 174.842 174.900 -0.192 0.000 0.998 119 G CA 0.037 44.928 45.100 -0.348 0.000 0.621 119 G HN 0.658 nan 8.290 nan 0.000 0.519 120 Y N 2.794 122.954 120.300 -0.233 0.000 2.480 120 Y HA 0.443 4.993 4.550 -0.001 0.000 0.341 120 Y C -1.722 174.108 175.900 -0.116 0.000 1.031 120 Y CA -2.427 55.588 58.100 -0.142 0.000 1.295 120 Y CB 0.741 39.193 38.460 -0.013 0.000 1.162 120 Y HN 0.083 nan 8.280 nan 0.000 0.523 121 P HA 0.113 nan 4.420 nan 0.000 0.279 121 P C -0.159 177.242 177.300 0.169 0.000 1.239 121 P CA -0.259 62.900 63.100 0.099 0.000 0.789 121 P CB 1.496 33.308 31.700 0.186 0.000 0.933 122 Q N 1.795 121.718 119.800 0.205 0.000 2.674 122 Q HA 0.158 4.498 4.340 -0.001 0.000 0.357 122 Q C 0.224 176.322 176.000 0.164 0.000 1.089 122 Q CA 0.691 56.602 55.803 0.181 0.000 0.577 122 Q CB -0.661 28.189 28.738 0.186 0.000 4.433 122 Q HN 0.422 nan 8.270 nan 0.000 0.364 123 N N 0.768 119.569 118.700 0.169 0.000 2.476 123 N HA 0.083 4.822 4.740 -0.001 0.000 0.257 123 N C -0.209 175.396 175.510 0.158 0.000 0.970 123 N CA 0.091 53.236 53.050 0.159 0.000 0.938 123 N CB 1.056 39.635 38.487 0.154 0.000 1.144 123 N HN 0.265 nan 8.380 nan 0.000 0.500 124 S N 1.828 117.605 115.700 0.128 0.000 2.556 124 S HA 0.083 4.553 4.470 -0.001 0.000 0.216 124 S C 1.142 175.775 174.600 0.055 0.000 0.970 124 S CA -0.054 58.190 58.200 0.073 0.000 0.912 124 S CB 0.141 63.353 63.200 0.021 0.000 0.790 124 S HN 0.498 nan 8.310 nan 0.000 0.504 125 E N 2.333 122.593 120.200 0.100 0.000 1.964 125 E HA 0.013 4.362 4.350 -0.001 0.000 0.203 125 E C 1.286 177.921 176.600 0.058 0.000 0.952 125 E CA 2.249 58.709 56.400 0.100 0.000 0.892 125 E CB -0.425 29.375 29.700 0.168 0.000 0.831 125 E HN 0.427 nan 8.360 nan 0.000 0.548 126 T N -4.294 110.293 114.554 0.054 0.000 5.207 126 T HA -0.003 4.346 4.350 -0.001 0.000 0.272 126 T C 0.791 175.470 174.700 -0.034 0.000 2.057 126 T CA 0.925 63.012 62.100 -0.022 0.000 2.314 126 T CB -1.474 67.346 68.868 -0.080 0.000 0.531 126 T HN 0.301 nan 8.240 nan 0.000 0.427 127 G N 0.062 108.878 108.800 0.026 0.000 3.044 127 G HA2 0.550 4.510 3.960 -0.001 0.000 0.223 127 G HA3 0.550 4.510 3.960 -0.001 0.000 0.223 127 G C 1.373 176.305 174.900 0.052 0.000 1.123 127 G CA 0.954 46.065 45.100 0.019 0.000 0.765 127 G HN 0.671 nan 8.290 nan 0.000 0.546 128 A N 0.878 123.761 122.820 0.105 0.000 1.861 128 A HA 0.292 4.612 4.320 -0.001 0.000 0.212 128 A C 2.235 180.010 177.584 0.318 0.000 1.199 128 A CA 0.604 52.764 52.037 0.206 0.000 0.613 128 A CB -0.365 18.776 19.000 0.235 0.000 0.846 128 A HN 0.244 nan 8.150 nan 0.000 0.446 129 L N -0.523 120.805 121.223 0.176 0.000 2.093 129 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 129 L C 2.272 179.155 176.870 0.021 0.000 1.085 129 L CA 1.081 55.910 54.840 -0.019 0.000 0.755 129 L CB -0.555 41.536 42.059 0.053 0.000 0.904 129 L HN 0.221 nan 8.230 nan 0.000 0.435 130 K N 0.204 120.629 120.400 0.042 0.000 2.360 130 K HA -0.115 4.205 4.320 -0.001 0.000 0.201 130 K C 2.107 178.752 176.600 0.075 0.000 1.046 130 K CA 1.729 58.028 56.287 0.021 0.000 0.945 130 K CB -0.313 32.120 32.500 -0.112 0.000 0.750 130 K HN 0.512 nan 8.250 nan 0.000 0.464 131 T N -1.996 112.640 114.554 0.137 0.000 3.054 131 T HA -0.019 4.331 4.350 -0.001 0.000 0.259 131 T C 0.894 175.759 174.700 0.276 0.000 1.092 131 T CA -0.167 62.039 62.100 0.177 0.000 1.121 131 T CB -0.233 68.737 68.868 0.169 0.000 0.912 131 T HN 0.186 nan 8.240 nan 0.000 0.489 132 F N -0.259 119.725 119.950 0.057 0.000 2.646 132 F HA 0.795 5.322 4.527 -0.001 0.000 0.336 132 F C -1.156 174.689 175.800 0.075 0.000 1.437 132 F CA -1.658 56.374 58.000 0.054 0.000 1.142 132 F CB 0.398 39.421 39.000 0.039 0.000 1.530 132 F HN -0.105 nan 8.300 nan 0.000 0.591 133 I N 1.434 121.949 120.570 -0.092 0.000 2.630 133 I HA 0.128 4.298 4.170 -0.001 0.000 0.279 133 I C 0.342 176.459 176.117 0.001 0.000 1.235 133 I CA 0.015 61.245 61.300 -0.117 0.000 1.096 133 I CB 1.818 39.686 38.000 -0.219 0.000 1.318 133 I HN 0.447 nan 8.210 nan 0.000 0.457 134 T N 3.422 117.978 114.554 0.004 0.000 2.663 134 T HA 0.308 4.657 4.350 -0.001 0.000 0.325 134 T C -0.250 174.462 174.700 0.020 0.000 1.059 134 T CA 0.526 62.641 62.100 0.025 0.000 1.039 134 T CB 0.544 69.424 68.868 0.020 0.000 0.996 134 T HN 0.627 nan 8.240 nan 0.000 0.539 143 Q N -0.615 119.192 119.800 0.011 0.000 0.411 143 Q HA -0.047 4.292 4.340 -0.001 0.000 0.243 143 Q C -0.431 175.572 176.000 0.006 0.000 1.091 143 Q CA 1.057 56.865 55.803 0.009 0.000 0.358 143 Q CB -1.110 27.636 28.738 0.013 0.000 5.431 143 Q HN 1.180 nan 8.270 nan 0.000 0.293 144 T N -0.566 113.989 114.554 0.002 0.000 2.612 144 T HA 0.320 4.670 4.350 -0.001 0.000 0.296 144 T C 0.911 175.607 174.700 -0.006 0.000 1.148 144 T CA -0.250 61.849 62.100 -0.002 0.000 1.077 144 T CB 0.412 69.279 68.868 -0.003 0.000 1.591 144 T HN 0.631 nan 8.240 nan 0.000 0.479 145 K N 0.889 121.283 120.400 -0.009 0.000 2.113 145 K HA -0.208 4.111 4.320 -0.001 0.000 0.208 145 K C 1.657 178.247 176.600 -0.017 0.000 1.047 145 K CA 2.016 58.295 56.287 -0.014 0.000 0.928 145 K CB -0.178 32.315 32.500 -0.013 0.000 0.716 145 K HN 0.507 nan 8.250 nan 0.000 0.446 146 E N 1.573 121.765 120.200 -0.014 0.000 2.017 146 E HA -0.266 4.084 4.350 -0.001 0.000 0.220 146 E C 2.144 178.732 176.600 -0.020 0.000 1.032 146 E CA 2.062 58.453 56.400 -0.016 0.000 0.888 146 E CB -0.188 29.505 29.700 -0.011 0.000 0.801 146 E HN 0.396 nan 8.360 nan 0.000 0.503 147 E N -0.090 120.101 120.200 -0.014 0.000 2.114 147 E HA -0.360 3.990 4.350 -0.001 0.000 0.199 147 E C 2.162 178.746 176.600 -0.027 0.000 1.008 147 E CA 1.826 58.218 56.400 -0.013 0.000 0.810 147 E CB -0.133 29.567 29.700 0.001 0.000 0.739 147 E HN 0.320 nan 8.360 nan 0.000 0.456 148 Q N 0.086 119.871 119.800 -0.026 0.000 1.900 148 Q HA -0.195 4.145 4.340 -0.001 0.000 0.219 148 Q C 2.277 178.238 176.000 -0.065 0.000 1.012 148 Q CA 3.136 58.914 55.803 -0.041 0.000 0.876 148 Q CB -0.139 28.582 28.738 -0.029 0.000 0.952 148 Q HN 0.301 nan 8.270 nan 0.000 0.419 149 S N 0.212 115.881 115.700 -0.052 0.000 2.419 149 S HA -0.208 4.262 4.470 -0.001 0.000 0.233 149 S C 1.737 176.298 174.600 -0.065 0.000 1.016 149 S CA 1.008 59.173 58.200 -0.058 0.000 0.974 149 S CB -0.317 62.858 63.200 -0.042 0.000 0.786 149 S HN 0.317 nan 8.310 nan 0.000 0.492 150 Q N 1.034 120.800 119.800 -0.057 0.000 1.956 150 Q HA -0.131 4.209 4.340 -0.001 0.000 0.208 150 Q C 2.229 178.178 176.000 -0.085 0.000 0.998 150 Q CA 2.009 57.777 55.803 -0.059 0.000 0.855 150 Q CB -0.455 28.258 28.738 -0.043 0.000 0.928 150 Q HN 0.526 nan 8.270 nan 0.000 0.418 151 I N 0.089 120.597 120.570 -0.103 0.000 2.151 151 I HA -0.347 3.823 4.170 -0.001 0.000 0.243 151 I C 2.618 178.597 176.117 -0.229 0.000 1.080 151 I CA 1.359 62.555 61.300 -0.174 0.000 1.339 151 I CB -0.407 37.449 38.000 -0.239 0.000 1.039 151 I HN 0.350 nan 8.210 nan 0.000 0.409 152 T N 0.012 114.447 114.554 -0.198 0.000 2.580 152 T HA -0.244 4.106 4.350 -0.001 0.000 0.265 152 T C 2.090 176.714 174.700 -0.127 0.000 1.063 152 T CA 2.518 64.514 62.100 -0.173 0.000 1.170 152 T CB -0.269 68.527 68.868 -0.120 0.000 0.863 152 T HN 0.589 nan 8.240 nan 0.000 0.418 153 S N 1.467 117.109 115.700 -0.096 0.000 2.402 153 S HA -0.193 4.277 4.470 -0.001 0.000 0.229 153 S C 2.094 176.643 174.600 -0.085 0.000 1.021 153 S CA 1.455 59.609 58.200 -0.075 0.000 0.974 153 S CB -0.659 62.505 63.200 -0.060 0.000 0.800 153 S HN 0.770 nan 8.310 nan 0.000 0.484 154 Q N 1.920 121.661 119.800 -0.099 0.000 2.020 154 Q HA -0.045 4.295 4.340 -0.001 0.000 0.202 154 Q C 1.973 177.909 176.000 -0.107 0.000 0.982 154 Q CA 2.011 57.748 55.803 -0.110 0.000 0.838 154 Q CB -1.087 27.590 28.738 -0.102 0.000 0.899 154 Q HN 0.317 nan 8.270 nan 0.000 0.423 155 V N 0.727 120.580 119.914 -0.102 0.000 2.295 155 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 155 V C 2.499 178.572 176.094 -0.036 0.000 1.049 155 V CA 2.166 64.430 62.300 -0.059 0.000 1.024 155 V CB -1.009 30.756 31.823 -0.096 0.000 0.648 155 V HN 0.707 nan 8.190 nan 0.000 0.447 156 T N -0.662 113.862 114.554 -0.051 0.000 2.867 156 T HA 0.010 4.359 4.350 -0.001 0.000 0.268 156 T C 1.169 175.858 174.700 -0.019 0.000 1.057 156 T CA 1.149 63.235 62.100 -0.024 0.000 1.136 156 T CB -0.516 68.335 68.868 -0.028 0.000 0.874 156 T HN 0.618 nan 8.240 nan 0.000 0.466 157 G N 0.124 108.896 108.800 -0.047 0.000 2.393 157 G HA2 0.107 4.066 3.960 -0.001 0.000 0.268 157 G HA3 0.107 4.066 3.960 -0.001 0.000 0.268 157 G C 0.461 175.333 174.900 -0.047 0.000 1.472 157 G CA 0.008 45.077 45.100 -0.052 0.000 1.059 157 G HN 0.491 nan 8.290 nan 0.000 0.555 158 Q N -1.453 118.302 119.800 -0.076 0.000 2.217 158 Q HA 0.361 4.700 4.340 -0.001 0.000 0.217 158 Q C -0.193 175.678 176.000 -0.216 0.000 0.844 158 Q CA 0.047 55.833 55.803 -0.029 0.000 0.957 158 Q CB 0.918 29.678 28.738 0.037 0.000 1.127 158 Q HN 0.322 nan 8.270 nan 0.000 0.503 159 I N 0.333 120.590 120.570 -0.521 0.000 2.948 159 I HA 0.235 4.405 4.170 -0.001 0.000 0.308 159 I C 0.825 176.361 176.117 -0.968 0.000 1.478 159 I CA -0.385 60.138 61.300 -1.294 0.000 0.843 159 I CB 0.992 38.482 38.000 -0.851 0.000 2.100 159 I HN 0.086 nan 8.210 nan 0.000 0.625 160 G N 1.692 110.121 108.800 -0.620 0.000 2.713 160 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.170 160 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.170 160 G C 0.946 175.622 174.900 -0.373 0.000 1.724 160 G CA 1.042 45.964 45.100 -0.296 0.000 0.892 160 G HN 0.835 nan 8.290 nan 0.000 0.376 161 W N -1.241 120.072 121.300 0.021 0.000 3.698 161 W HA -0.347 4.313 4.660 -0.001 0.000 0.277 161 W C 0.696 177.203 176.519 -0.020 0.000 1.006 161 W CA 1.750 59.100 57.345 0.007 0.000 0.661 161 W CB -1.166 28.299 29.460 0.009 0.000 2.016 161 W HN 0.657 nan 8.180 nan 0.000 1.653 162 R N -1.529 118.944 120.500 -0.044 0.000 2.613 162 R HA 0.058 4.397 4.340 -0.001 0.000 0.080 162 R C -0.520 175.733 176.300 -0.078 0.000 0.524 162 R CA -0.032 56.064 56.100 -0.006 0.000 0.762 162 R CB -1.139 29.207 30.300 0.076 0.000 0.892 162 R HN 0.158 nan 8.270 nan 0.000 0.607 163 R N 0.294 120.678 120.500 -0.194 0.000 2.628 163 R HA 0.341 4.681 4.340 -0.001 0.000 0.288 163 R C 0.311 176.539 176.300 -0.119 0.000 0.980 163 R CA -0.437 55.579 56.100 -0.140 0.000 0.891 163 R CB 1.144 31.347 30.300 -0.162 0.000 1.188 163 R HN 0.298 nan 8.270 nan 0.000 0.450 164 E N 1.821 121.982 120.200 -0.066 0.000 3.968 164 E HA 0.252 4.602 4.350 -0.001 0.000 0.219 164 E C -0.271 176.307 176.600 -0.036 0.000 1.310 164 E CA 0.183 56.551 56.400 -0.054 0.000 1.622 164 E CB 0.351 30.027 29.700 -0.039 0.000 1.730 164 E HN 0.519 nan 8.360 nan 0.000 0.629 165 G N 2.310 111.096 108.800 -0.023 0.000 2.460 165 G HA2 0.513 4.473 3.960 -0.001 0.000 0.299 165 G HA3 0.513 4.473 3.960 -0.001 0.000 0.299 165 G C -0.805 174.089 174.900 -0.010 0.000 1.592 165 G CA -0.627 44.465 45.100 -0.013 0.000 1.008 165 G HN 0.146 nan 8.290 nan 0.000 0.513 166 I N 0.660 121.237 120.570 0.012 0.000 2.441 166 I HA 0.703 4.873 4.170 -0.001 0.000 0.295 166 I C -0.467 175.670 176.117 0.033 0.000 0.994 166 I CA -1.224 60.085 61.300 0.015 0.000 1.144 166 I CB 2.452 40.492 38.000 0.066 0.000 1.314 166 I HN 0.199 nan 8.210 nan 0.000 0.445 167 K N 4.946 125.326 120.400 -0.032 0.000 2.513 167 K HA 0.528 4.848 4.320 -0.001 0.000 0.251 167 K C -2.137 174.393 176.600 -0.116 0.000 0.939 167 K CA -0.623 55.652 56.287 -0.021 0.000 0.793 167 K CB 1.375 33.853 32.500 -0.036 0.000 1.241 167 K HN 0.452 nan 8.250 nan 0.000 0.431 168 Y N 2.671 122.953 120.300 -0.030 0.000 2.409 168 Y HA 0.322 4.871 4.550 -0.001 0.000 0.343 168 Y C 0.978 176.867 175.900 -0.018 0.000 0.973 168 Y CA -0.514 57.580 58.100 -0.010 0.000 1.064 168 Y CB 2.024 40.504 38.460 0.034 0.000 1.207 168 Y HN 0.602 nan 8.280 nan 0.000 0.452 169 R N 0.813 121.401 120.500 0.147 0.000 2.075 169 R HA 0.057 4.397 4.340 -0.001 0.000 0.232 169 R C -0.237 176.120 176.300 0.094 0.000 1.126 169 R CA 0.988 57.139 56.100 0.085 0.000 0.963 169 R CB -0.008 30.325 30.300 0.055 0.000 0.858 169 R HN 0.262 nan 8.270 nan 0.000 0.435 170 R N 0.981 121.570 120.500 0.148 0.000 2.439 170 R HA 0.199 4.538 4.340 -0.001 0.000 0.310 170 R C -1.156 175.177 176.300 0.056 0.000 0.955 170 R CA -0.629 55.518 56.100 0.078 0.000 0.853 170 R CB 1.169 31.497 30.300 0.047 0.000 1.171 170 R HN 0.097 nan 8.270 nan 0.000 0.449 171 N N 2.297 120.997 118.700 -0.001 0.000 2.767 171 N HA 0.075 4.815 4.740 -0.001 0.000 0.238 171 N C -0.977 174.507 175.510 -0.044 0.000 1.083 171 N CA -0.080 52.950 53.050 -0.033 0.000 0.964 171 N CB 0.594 39.036 38.487 -0.075 0.000 1.252 171 N HN 0.443 nan 8.380 nan 0.000 0.512 172 E N 1.403 121.542 120.200 -0.102 0.000 2.392 172 E HA 0.574 4.923 4.350 -0.001 0.000 0.269 172 E C -1.308 175.285 176.600 -0.011 0.000 0.924 172 E CA -1.170 55.185 56.400 -0.075 0.000 0.784 172 E CB 1.785 31.414 29.700 -0.118 0.000 1.292 172 E HN 0.259 nan 8.360 nan 0.000 0.447 173 L N -1.672 119.635 121.223 0.140 0.000 2.482 173 L HA 0.679 5.019 4.340 -0.001 0.000 0.263 173 L C -1.696 175.493 176.870 0.531 0.000 0.957 173 L CA -0.750 54.246 54.840 0.260 0.000 0.836 173 L CB 1.190 43.353 42.059 0.174 0.000 1.324 173 L HN 0.368 nan 8.230 nan 0.000 0.406 174 F N 3.535 123.435 119.950 -0.083 0.000 2.493 174 F HA 0.781 5.308 4.527 -0.001 0.000 0.329 174 F C -0.592 175.202 175.800 -0.010 0.000 1.126 174 F CA -1.526 56.462 58.000 -0.018 0.000 0.937 174 F CB 1.727 40.691 39.000 -0.059 0.000 1.146 174 F HN 0.344 nan 8.300 nan 0.000 0.442 175 L N 3.049 124.388 121.223 0.193 0.000 2.307 175 L HA 0.548 4.888 4.340 -0.001 0.000 0.284 175 L C -0.629 176.254 176.870 0.021 0.000 1.023 175 L CA -0.333 54.547 54.840 0.066 0.000 0.810 175 L CB 1.143 43.239 42.059 0.062 0.000 1.231 175 L HN 0.359 nan 8.230 nan 0.000 0.423 176 D N 1.614 121.995 120.400 -0.031 0.000 2.349 176 D HA 0.398 5.037 4.640 -0.001 0.000 0.232 176 D C -0.759 175.480 176.300 -0.101 0.000 1.071 176 D CA -0.144 53.822 54.000 -0.057 0.000 0.832 176 D CB 2.066 42.850 40.800 -0.026 0.000 1.086 176 D HN 0.131 nan 8.370 nan 0.000 0.504 177 V N 4.480 124.291 119.914 -0.173 0.000 2.339 177 V HA 0.234 4.353 4.120 -0.001 0.000 0.261 177 V C -0.048 176.038 176.094 -0.013 0.000 1.058 177 V CA -0.403 61.839 62.300 -0.097 0.000 0.897 177 V CB 0.231 31.948 31.823 -0.175 0.000 1.052 177 V HN 0.424 nan 8.190 nan 0.000 0.480 178 L N 5.672 126.890 121.223 -0.009 0.000 2.280 178 L HA 0.565 4.904 4.340 -0.001 0.000 0.287 178 L C 0.120 176.971 176.870 -0.030 0.000 1.023 178 L CA -0.096 54.737 54.840 -0.013 0.000 0.819 178 L CB 1.349 43.380 42.059 -0.046 0.000 1.212 178 L HN 0.573 nan 8.230 nan 0.000 0.420 179 E N 2.309 122.516 120.200 0.011 0.000 2.218 179 E HA 0.332 4.681 4.350 -0.001 0.000 0.263 179 E C -1.139 175.462 176.600 0.002 0.000 0.879 179 E CA -0.439 55.958 56.400 -0.005 0.000 0.762 179 E CB 2.290 32.043 29.700 0.088 0.000 1.166 179 E HN 0.403 nan 8.360 nan 0.000 0.415 180 S N 1.674 117.342 115.700 -0.055 0.000 2.499 180 S HA 0.222 4.691 4.470 -0.001 0.000 0.279 180 S C -0.101 174.486 174.600 -0.021 0.000 1.219 180 S CA -0.578 57.586 58.200 -0.060 0.000 1.062 180 S CB 1.088 64.225 63.200 -0.105 0.000 0.978 180 S HN 0.247 nan 8.310 nan 0.000 0.489 181 V N 5.893 125.841 119.914 0.058 0.000 2.339 181 V HA 0.195 4.314 4.120 -0.001 0.000 0.261 181 V C -0.067 176.063 176.094 0.060 0.000 1.058 181 V CA -0.662 61.717 62.300 0.131 0.000 0.897 181 V CB 0.107 32.161 31.823 0.385 0.000 1.052 181 V HN 0.712 nan 8.190 nan 0.000 0.480 182 N N 5.898 124.469 118.700 -0.215 0.000 2.420 182 N HA 0.465 5.205 4.740 -0.001 0.000 0.249 182 N C -0.769 174.528 175.510 -0.355 0.000 1.033 182 N CA -0.121 52.713 53.050 -0.360 0.000 0.944 182 N CB 2.082 40.142 38.487 -0.711 0.000 1.113 182 N HN 0.587 nan 8.380 nan 0.000 0.502 183 L N 2.669 123.744 121.223 -0.247 0.000 2.438 183 L HA 0.516 4.856 4.340 -0.001 0.000 0.270 183 L C -1.726 174.956 176.870 -0.314 0.000 0.972 183 L CA -0.986 53.658 54.840 -0.326 0.000 0.831 183 L CB 1.719 43.478 42.059 -0.499 0.000 1.273 183 L HN 0.300 nan 8.230 nan 0.000 0.405 184 L N 6.439 127.552 121.223 -0.184 0.000 2.319 184 L HA 0.673 5.013 4.340 -0.001 0.000 0.281 184 L C -1.204 175.592 176.870 -0.122 0.000 1.005 184 L CA -0.200 54.559 54.840 -0.135 0.000 0.828 184 L CB 1.481 43.501 42.059 -0.065 0.000 1.227 184 L HN 0.783 nan 8.230 nan 0.000 0.415 185 M N 5.192 124.717 119.600 -0.125 0.000 2.106 185 M HA 0.353 4.833 4.480 -0.001 0.000 0.288 185 M C -0.338 175.928 176.300 -0.057 0.000 0.941 185 M CA -0.358 54.885 55.300 -0.096 0.000 0.934 185 M CB 1.709 34.233 32.600 -0.126 0.000 1.551 185 M HN 0.933 nan 8.290 nan 0.000 0.437 186 S N 6.641 122.315 115.700 -0.044 0.000 2.536 186 S HA 0.065 4.535 4.470 -0.001 0.000 0.290 186 S C -1.651 172.933 174.600 -0.028 0.000 1.302 186 S CA -0.109 58.071 58.200 -0.034 0.000 1.037 186 S CB -0.240 62.943 63.200 -0.029 0.000 0.804 186 S HN 0.701 nan 8.310 nan 0.000 0.506 187 P HA -0.245 nan 4.420 nan 0.000 0.233 187 P C 0.523 177.813 177.300 -0.016 0.000 1.100 187 P CA 2.020 65.105 63.100 -0.025 0.000 1.009 187 P CB -0.081 31.602 31.700 -0.029 0.000 0.759 188 Q N -1.416 118.376 119.800 -0.014 0.000 2.831 188 Q HA 0.513 4.853 4.340 -0.001 0.000 0.366 188 Q C -0.451 175.545 176.000 -0.008 0.000 0.899 188 Q CA 0.200 55.998 55.803 -0.008 0.000 0.987 188 Q CB -0.176 28.557 28.738 -0.008 0.000 1.382 188 Q HN 0.328 nan 8.270 nan 0.000 0.403 189 G N 2.310 111.105 108.800 -0.008 0.000 2.587 189 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.245 189 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.245 189 G C -0.770 174.120 174.900 -0.016 0.000 0.959 189 G CA -0.162 44.932 45.100 -0.010 0.000 1.268 189 G HN 0.271 nan 8.290 nan 0.000 0.448 190 Q N 0.443 120.228 119.800 -0.025 0.000 2.418 190 Q HA 0.292 4.631 4.340 -0.001 0.000 0.240 190 Q C -0.306 175.672 176.000 -0.036 0.000 0.859 190 Q CA -0.720 55.067 55.803 -0.026 0.000 0.916 190 Q CB 1.683 30.408 28.738 -0.021 0.000 1.448 190 Q HN 1.020 nan 8.270 nan 0.000 0.439 191 V N 6.959 126.849 119.914 -0.039 0.000 2.415 191 V HA -0.001 4.118 4.120 -0.001 0.000 0.252 191 V C 1.297 177.370 176.094 -0.036 0.000 1.043 191 V CA 0.858 63.129 62.300 -0.050 0.000 1.149 191 V CB -0.364 31.430 31.823 -0.049 0.000 1.143 191 V HN 0.838 nan 8.190 nan 0.000 0.478 192 L N 4.388 125.588 121.223 -0.039 0.000 2.044 192 L HA 0.034 4.374 4.340 -0.001 0.000 0.205 192 L C 1.110 177.972 176.870 -0.013 0.000 1.075 192 L CA 0.995 55.820 54.840 -0.026 0.000 0.747 192 L CB -0.026 42.015 42.059 -0.029 0.000 0.903 192 L HN 0.579 nan 8.230 nan 0.000 0.435 193 S N -0.241 115.450 115.700 -0.015 0.000 2.596 193 S HA 0.635 5.104 4.470 -0.001 0.000 0.318 193 S C -0.252 174.362 174.600 0.022 0.000 1.097 193 S CA -0.589 57.629 58.200 0.030 0.000 1.080 193 S CB 1.749 64.982 63.200 0.055 0.000 0.991 193 S HN 0.175 nan 8.310 nan 0.000 0.471 194 A N 4.195 127.054 122.820 0.064 0.000 2.842 194 A HA 0.610 4.929 4.320 -0.001 0.000 0.339 194 A C -0.297 177.350 177.584 0.105 0.000 1.177 194 A CA -0.636 51.419 52.037 0.030 0.000 0.797 194 A CB 0.094 19.100 19.000 0.010 0.000 1.094 194 A HN 0.930 nan 8.150 nan 0.000 0.474 195 H N -1.125 117.939 119.070 -0.010 0.000 3.016 195 H HA 0.722 5.277 4.556 -0.001 0.000 0.362 195 H C -2.279 173.060 175.328 0.018 0.000 1.233 195 H CA -1.039 55.011 56.048 0.004 0.000 1.124 195 H CB 1.628 31.387 29.762 -0.004 0.000 1.850 195 H HN 0.372 nan 8.280 nan 0.000 0.549 196 V N 2.399 122.382 119.914 0.114 0.000 2.444 196 V HA 0.390 4.510 4.120 -0.001 0.000 0.294 196 V C -0.553 175.580 176.094 0.065 0.000 1.022 196 V CA -0.271 62.056 62.300 0.045 0.000 0.850 196 V CB 1.509 33.376 31.823 0.072 0.000 0.992 196 V HN 0.928 nan 8.190 nan 0.000 0.426 197 S N 4.970 120.662 115.700 -0.014 0.000 2.438 197 S HA 0.841 5.311 4.470 -0.001 0.000 0.316 197 S C 0.004 174.430 174.600 -0.290 0.000 1.084 197 S CA -0.169 57.964 58.200 -0.112 0.000 1.107 197 S CB 1.312 64.498 63.200 -0.025 0.000 0.981 197 S HN 1.246 nan 8.310 nan 0.000 0.466 198 G N 2.278 110.682 108.800 -0.660 0.000 2.473 198 G HA2 0.766 4.726 3.960 -0.001 0.000 0.321 198 G HA3 0.766 4.726 3.960 -0.001 0.000 0.321 198 G C -0.786 173.642 174.900 -0.787 0.000 1.200 198 G CA -1.263 43.285 45.100 -0.919 0.000 0.963 198 G HN 0.909 nan 8.290 nan 0.000 0.483 199 R N -0.499 119.783 120.500 -0.364 0.000 2.651 199 R HA 0.562 4.902 4.340 -0.001 0.000 0.278 199 R C -1.767 174.520 176.300 -0.022 0.000 1.010 199 R CA -0.852 55.155 56.100 -0.155 0.000 0.896 199 R CB 1.886 32.091 30.300 -0.158 0.000 1.211 199 R HN 0.280 nan 8.270 nan 0.000 0.456 200 V N 1.992 121.897 119.914 -0.015 0.000 2.277 200 V HA 0.220 4.340 4.120 -0.001 0.000 0.269 200 V C 0.181 176.139 176.094 -0.227 0.000 1.036 200 V CA -0.939 61.316 62.300 -0.075 0.000 0.821 200 V CB 1.138 32.913 31.823 -0.080 0.000 1.052 200 V HN 0.510 nan 8.190 nan 0.000 0.462 201 V N 6.478 126.271 119.914 -0.202 0.000 2.405 201 V HA 0.282 4.402 4.120 -0.001 0.000 0.264 201 V C 0.236 176.157 176.094 -0.289 0.000 1.048 201 V CA 0.107 62.249 62.300 -0.263 0.000 0.966 201 V CB 1.149 32.873 31.823 -0.163 0.000 1.015 201 V HN 0.909 nan 8.190 nan 0.000 0.477 202 M N 6.058 125.359 119.600 -0.499 0.000 2.149 202 M HA 0.497 4.976 4.480 -0.001 0.000 0.342 202 M C -0.383 175.785 176.300 -0.221 0.000 1.068 202 M CA -0.813 54.264 55.300 -0.372 0.000 0.991 202 M CB 0.874 33.183 32.600 -0.486 0.000 1.596 202 M HN 0.534 nan 8.290 nan 0.000 0.439 203 K N 3.945 124.296 120.400 -0.081 0.000 2.299 203 K HA 0.340 4.659 4.320 -0.001 0.000 0.268 203 K C -1.256 175.341 176.600 -0.006 0.000 1.075 203 K CA -0.240 56.012 56.287 -0.059 0.000 0.936 203 K CB 0.918 33.294 32.500 -0.208 0.000 1.228 203 K HN 0.580 nan 8.250 nan 0.000 0.454 204 S N 4.932 120.726 115.700 0.157 0.000 2.552 204 S HA 0.406 4.876 4.470 -0.001 0.000 0.314 204 S C -1.094 173.644 174.600 0.230 0.000 1.099 204 S CA -0.700 57.610 58.200 0.183 0.000 1.070 204 S CB 0.274 63.611 63.200 0.229 0.000 0.998 204 S HN 0.545 nan 8.310 nan 0.000 0.474 205 Y N 4.989 125.085 120.300 -0.340 0.000 2.491 205 Y HA 0.538 5.088 4.550 -0.001 0.000 0.334 205 Y C 0.159 175.730 175.900 -0.548 0.000 0.969 205 Y CA -1.091 56.517 58.100 -0.820 0.000 1.241 205 Y CB 0.727 38.441 38.460 -1.243 0.000 1.105 205 Y HN 0.384 nan 8.280 nan 0.000 0.503 206 L N 1.233 122.400 121.223 -0.095 0.000 2.250 206 L HA 0.556 4.896 4.340 -0.001 0.000 0.252 206 L C -0.478 176.535 176.870 0.238 0.000 1.054 206 L CA -1.050 53.857 54.840 0.112 0.000 0.856 206 L CB 2.524 44.681 42.059 0.164 0.000 1.443 206 L HN 0.370 nan 8.230 nan 0.000 0.427 207 S N -0.424 115.417 115.700 0.235 0.000 2.498 207 S HA 0.718 5.187 4.470 -0.001 0.000 0.317 207 S C 0.297 175.029 174.600 0.219 0.000 1.090 207 S CA 0.310 58.632 58.200 0.203 0.000 1.089 207 S CB 1.635 64.874 63.200 0.065 0.000 0.997 207 S HN 1.060 nan 8.310 nan 0.000 0.470 208 G N 3.585 112.466 108.800 0.135 0.000 2.552 208 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.267 208 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.267 208 G C -0.317 174.617 174.900 0.057 0.000 1.174 208 G CA -0.008 45.142 45.100 0.083 0.000 0.955 208 G HN 0.558 nan 8.290 nan 0.000 0.546 209 M N 2.984 122.600 119.600 0.026 0.000 3.136 209 M HA 0.318 4.798 4.480 -0.001 0.000 0.240 209 M C -2.504 173.795 176.300 -0.003 0.000 1.138 209 M CA -2.273 53.034 55.300 0.012 0.000 0.866 209 M CB 0.307 32.902 32.600 -0.008 0.000 1.340 209 M HN 0.301 nan 8.290 nan 0.000 0.539 210 P HA 0.158 nan 4.420 nan 0.000 0.274 210 P C -0.166 177.134 177.300 -0.001 0.000 1.291 210 P CA 0.058 63.144 63.100 -0.024 0.000 0.815 210 P CB 0.255 31.984 31.700 0.048 0.000 0.897 211 E N 3.249 123.441 120.200 -0.013 0.000 2.383 211 E HA 0.072 4.422 4.350 -0.001 0.000 0.257 211 E C -0.720 175.833 176.600 -0.078 0.000 1.079 211 E CA 0.033 56.434 56.400 0.002 0.000 0.934 211 E CB -0.280 29.475 29.700 0.091 0.000 0.978 211 E HN 0.402 nan 8.360 nan 0.000 0.462 212 C N 5.433 124.572 119.300 -0.268 0.000 2.330 212 C HA 0.451 4.910 4.460 -0.001 0.000 0.344 212 C C -0.027 174.641 174.990 -0.538 0.000 1.273 212 C CA -0.758 57.983 59.018 -0.462 0.000 1.879 212 C CB 0.168 27.441 27.740 -0.779 0.000 2.376 212 C HN 0.693 nan 8.230 nan 0.000 0.534 213 K N 1.926 122.135 120.400 -0.318 0.000 2.166 213 K HA 0.824 5.144 4.320 -0.001 0.000 0.245 213 K C -0.837 175.563 176.600 -0.333 0.000 0.967 213 K CA -0.203 55.928 56.287 -0.260 0.000 0.863 213 K CB 1.282 33.711 32.500 -0.118 0.000 1.107 213 K HN 0.607 nan 8.250 nan 0.000 0.436 214 F N -0.577 119.121 119.950 -0.421 0.000 2.665 214 F HA 0.690 5.217 4.527 -0.001 0.000 0.308 214 F C -0.961 174.786 175.800 -0.087 0.000 1.112 214 F CA -0.200 57.577 58.000 -0.371 0.000 0.972 214 F CB 2.026 41.034 39.000 0.013 0.000 1.295 214 F HN 0.556 nan 8.300 nan 0.000 0.440 215 G N 3.968 112.225 108.800 -0.904 0.000 2.673 215 G HA2 0.574 4.534 3.960 -0.001 0.000 0.292 215 G HA3 0.574 4.534 3.960 -0.001 0.000 0.292 215 G C -1.933 172.671 174.900 -0.493 0.000 1.450 215 G CA -0.915 43.964 45.100 -0.369 0.000 0.837 215 G HN 0.699 nan 8.290 nan 0.000 0.505 216 M N -0.088 119.374 119.600 -0.230 0.000 2.385 216 M HA 0.511 4.990 4.480 -0.001 0.000 0.241 216 M C -0.399 175.870 176.300 -0.051 0.000 0.892 216 M CA -1.040 54.178 55.300 -0.135 0.000 1.530 216 M CB -0.124 32.434 32.600 -0.070 0.000 1.325 216 M HN 0.314 nan 8.290 nan 0.000 0.803 217 N N 1.571 120.260 118.700 -0.019 0.000 2.442 217 N HA 0.380 5.120 4.740 -0.001 0.000 0.265 217 N C -1.386 174.113 175.510 -0.017 0.000 1.138 217 N CA -0.071 52.972 53.050 -0.011 0.000 0.956 217 N CB -0.017 38.475 38.487 0.009 0.000 1.067 217 N HN 0.477 nan 8.380 nan 0.000 0.474 218 D N 1.380 121.767 120.400 -0.023 0.000 3.785 218 D HA 0.020 4.660 4.640 -0.001 0.000 0.241 218 D C -0.994 175.287 176.300 -0.030 0.000 1.488 218 D CA -0.282 53.704 54.000 -0.023 0.000 0.912 218 D CB 0.089 40.873 40.800 -0.025 0.000 1.418 218 D HN 0.539 nan 8.370 nan 0.000 0.749 219 K N 1.070 121.455 120.400 -0.025 0.000 5.898 219 K HA -0.158 4.162 4.320 -0.001 0.000 0.595 219 K C -1.415 175.165 176.600 -0.033 0.000 1.356 219 K CA 0.415 56.688 56.287 -0.024 0.000 1.535 219 K CB -0.784 31.705 32.500 -0.019 0.000 1.834 219 K HN 0.566 nan 8.250 nan 0.000 0.372 220 I N 1.667 122.217 120.570 -0.033 0.000 3.279 220 I HA 0.605 4.775 4.170 -0.001 0.000 0.315 220 I C -0.780 175.320 176.117 -0.029 0.000 1.187 220 I CA -1.022 60.256 61.300 -0.037 0.000 0.953 220 I CB 2.280 40.250 38.000 -0.051 0.000 1.279 220 I HN 0.124 nan 8.210 nan 0.000 0.465 221 V N 2.243 122.140 119.914 -0.029 0.000 2.735 221 V HA 0.474 4.594 4.120 -0.001 0.000 0.310 221 V C 0.062 176.142 176.094 -0.025 0.000 1.061 221 V CA -0.569 61.717 62.300 -0.024 0.000 0.913 221 V CB 1.225 33.036 31.823 -0.019 0.000 1.005 221 V HN 0.764 nan 8.190 nan 0.000 0.428 222 I N 0.842 121.399 120.570 -0.022 0.000 4.518 222 I HA 0.646 4.816 4.170 -0.001 0.000 0.231 222 I C 0.604 176.709 176.117 -0.020 0.000 1.003 222 I CA 0.726 62.012 61.300 -0.022 0.000 1.610 222 I CB -0.563 37.424 38.000 -0.021 0.000 1.481 222 I HN 1.170 nan 8.210 nan 0.000 0.462 237 M N -0.017 119.647 119.600 0.107 0.000 2.809 237 M HA 0.801 5.281 4.480 -0.001 0.000 0.388 237 M C -0.225 176.095 176.300 0.033 0.000 1.248 237 M CA 0.172 55.508 55.300 0.060 0.000 0.885 237 M CB -0.039 32.597 32.600 0.059 0.000 1.386 237 M HN 0.620 nan 8.290 nan 0.000 0.509 238 E N 0.703 120.918 120.200 0.025 0.000 4.090 238 E HA 0.308 4.658 4.350 -0.001 0.000 0.235 238 E C -0.591 176.008 176.600 -0.002 0.000 1.187 238 E CA -0.046 56.356 56.400 0.003 0.000 1.308 238 E CB 0.326 30.020 29.700 -0.010 0.000 1.222 238 E HN 0.777 nan 8.360 nan 0.000 0.414 239 Q N 1.310 121.112 119.800 0.005 0.000 2.340 239 Q HA 0.206 4.545 4.340 -0.001 0.000 0.249 239 Q C -0.315 175.679 176.000 -0.011 0.000 0.957 239 Q CA -0.362 55.442 55.803 0.001 0.000 0.882 239 Q CB 0.794 29.536 28.738 0.006 0.000 1.235 239 Q HN 0.127 nan 8.270 nan 0.000 0.439 240 K N 2.334 122.724 120.400 -0.016 0.000 2.276 240 K HA 0.019 4.339 4.320 -0.001 0.000 0.259 240 K C 0.878 177.465 176.600 -0.022 0.000 1.001 240 K CA -0.162 56.110 56.287 -0.025 0.000 0.927 240 K CB 0.533 33.015 32.500 -0.029 0.000 0.969 240 K HN 0.546 nan 8.250 nan 0.000 0.490 241 L N 0.810 122.018 121.223 -0.026 0.000 2.095 241 L HA -0.084 4.256 4.340 -0.001 0.000 0.204 241 L C 1.989 178.846 176.870 -0.021 0.000 1.080 241 L CA 1.263 56.090 54.840 -0.022 0.000 0.759 241 L CB -0.257 41.787 42.059 -0.025 0.000 0.914 241 L HN 0.629 nan 8.230 nan 0.000 0.439 242 I N -1.448 119.107 120.570 -0.025 0.000 2.726 242 I HA 0.004 4.174 4.170 -0.001 0.000 0.243 242 I C 0.757 176.861 176.117 -0.021 0.000 1.082 242 I CA 0.499 61.785 61.300 -0.023 0.000 1.447 242 I CB 0.062 38.046 38.000 -0.027 0.000 1.250 242 I HN 0.358 nan 8.210 nan 0.000 0.453 243 S N 1.555 117.241 115.700 -0.023 0.000 3.215 243 S HA -0.155 4.315 4.470 -0.001 0.000 0.857 243 S C 0.311 174.900 174.600 -0.019 0.000 1.076 243 S CA 0.394 58.581 58.200 -0.021 0.000 1.173 243 S CB -0.489 62.701 63.200 -0.016 0.000 0.827 243 S HN 0.412 nan 8.310 nan 0.000 0.258 244 E N 2.820 123.008 120.200 -0.020 0.000 1.997 244 E HA 0.075 4.425 4.350 -0.001 0.000 0.201 244 E C 1.718 178.308 176.600 -0.015 0.000 1.011 244 E CA 2.109 58.498 56.400 -0.018 0.000 0.847 244 E CB -0.319 29.370 29.700 -0.018 0.000 0.787 244 E HN 1.296 nan 8.360 nan 0.000 0.472 245 E N -0.348 119.843 120.200 -0.015 0.000 4.795 245 E HA -0.212 4.137 4.350 -0.001 0.000 0.162 245 E C -0.981 175.611 176.600 -0.013 0.000 1.142 245 E CA 1.758 58.150 56.400 -0.013 0.000 2.419 245 E CB -1.904 27.788 29.700 -0.012 0.000 1.740 245 E HN 0.265 nan 8.360 nan 0.000 0.493 246 D N 1.639 122.032 120.400 -0.012 0.000 2.371 246 D HA 0.297 4.936 4.640 -0.001 0.000 0.256 246 D C -0.168 176.126 176.300 -0.009 0.000 1.193 246 D CA 0.180 54.174 54.000 -0.010 0.000 0.881 246 D CB 0.411 41.206 40.800 -0.009 0.000 1.143 246 D HN 0.258 nan 8.370 nan 0.000 0.473 247 L N 2.626 123.844 121.223 -0.009 0.000 3.036 247 L HA 0.068 4.408 4.340 -0.001 0.000 0.304 247 L C 1.614 178.479 176.870 -0.008 0.000 1.203 247 L CA 0.251 55.086 54.840 -0.009 0.000 1.194 247 L CB -1.091 40.962 42.059 -0.009 0.000 1.517 247 L HN 0.481 nan 8.230 nan 0.000 0.423 248 G N 1.964 110.759 108.800 -0.009 0.000 2.595 248 G HA2 0.219 4.179 3.960 -0.001 0.000 0.287 248 G HA3 0.219 4.179 3.960 -0.001 0.000 0.287 248 G C 0.860 175.757 174.900 -0.005 0.000 0.660 248 G CA 0.321 45.417 45.100 -0.006 0.000 2.101 248 G HN 0.663 nan 8.290 nan 0.000 0.529 249 K N 0.059 120.457 120.400 -0.003 0.000 2.462 249 K HA 0.729 5.048 4.320 -0.001 0.000 0.257 249 K C 1.592 178.192 176.600 0.000 0.000 1.062 249 K CA 1.304 57.589 56.287 -0.003 0.000 0.923 249 K CB -0.963 31.535 32.500 -0.003 0.000 1.210 249 K HN 1.911 nan 8.250 nan 0.000 0.502 250 Q N -1.497 118.303 119.800 0.000 0.000 2.264 250 Q HA -0.208 4.132 4.340 -0.001 0.000 0.207 250 Q C 1.121 177.124 176.000 0.005 0.000 0.702 250 Q CA 2.837 58.641 55.803 0.002 0.000 1.411 250 Q CB -3.013 25.726 28.738 0.002 0.000 1.717 250 Q HN 2.425 nan 8.270 nan 0.000 0.683 251 S N 0.709 116.411 115.700 0.003 0.000 3.448 251 S HA 0.265 4.735 4.470 -0.001 0.000 0.408 251 S C 0.345 174.948 174.600 0.005 0.000 1.128 251 S CA 0.262 58.464 58.200 0.003 0.000 1.339 251 S CB -0.342 62.855 63.200 -0.005 0.000 0.915 251 S HN 1.031 nan 8.310 nan 0.000 0.546 252 I N 4.362 124.939 120.570 0.011 0.000 2.365 252 I HA 0.567 4.737 4.170 -0.001 0.000 0.291 252 I C 0.590 176.714 176.117 0.012 0.000 1.004 252 I CA -0.501 60.809 61.300 0.016 0.000 1.311 252 I CB 0.765 38.781 38.000 0.026 0.000 1.401 252 I HN 0.895 nan 8.210 nan 0.000 0.491 253 A N 7.407 130.237 122.820 0.017 0.000 2.306 253 A HA 0.666 4.986 4.320 -0.001 0.000 0.330 253 A C -0.675 176.930 177.584 0.036 0.000 1.146 253 A CA -0.569 51.481 52.037 0.020 0.000 0.827 253 A CB 0.855 19.868 19.000 0.020 0.000 1.178 253 A HN 0.498 nan 8.150 nan 0.000 0.490 254 I N 1.683 122.278 120.570 0.043 0.000 2.315 254 I HA 0.219 4.389 4.170 -0.001 0.000 0.291 254 I C 0.532 176.703 176.117 0.091 0.000 1.006 254 I CA -0.339 60.998 61.300 0.062 0.000 1.265 254 I CB 0.946 38.961 38.000 0.024 0.000 1.387 254 I HN 0.777 nan 8.210 nan 0.000 0.475 255 D N 3.313 123.775 120.400 0.102 0.000 2.095 255 D HA -0.124 4.515 4.640 -0.001 0.000 0.192 255 D C 0.075 176.425 176.300 0.084 0.000 0.990 255 D CA 1.822 55.872 54.000 0.083 0.000 0.836 255 D CB 0.138 40.982 40.800 0.074 0.000 0.979 255 D HN 0.519 nan 8.370 nan 0.000 0.447 256 D N -1.828 118.628 120.400 0.093 0.000 2.934 256 D HA 0.293 4.933 4.640 -0.001 0.000 0.230 256 D C -1.408 174.934 176.300 0.069 0.000 1.204 256 D CA -0.812 53.233 54.000 0.074 0.000 0.873 256 D CB 1.229 42.049 40.800 0.034 0.000 1.645 256 D HN 0.260 nan 8.370 nan 0.000 0.502 257 C N 2.022 121.339 119.300 0.027 0.000 2.369 257 C HA 0.963 5.422 4.460 -0.001 0.000 0.322 257 C C 0.176 174.939 174.990 -0.378 0.000 1.258 257 C CA -0.680 58.258 59.018 -0.133 0.000 1.487 257 C CB 0.132 27.793 27.740 -0.132 0.000 2.165 257 C HN 0.599 nan 8.230 nan 0.000 0.483 258 T N 0.689 114.994 114.554 -0.415 0.000 2.918 258 T HA 0.789 5.139 4.350 -0.001 0.000 0.286 258 T C -0.594 173.748 174.700 -0.598 0.000 1.026 258 T CA -0.316 61.551 62.100 -0.389 0.000 1.031 258 T CB 1.304 70.078 68.868 -0.157 0.000 1.046 258 T HN 0.623 nan 8.240 nan 0.000 0.479 259 F N -0.236 119.676 119.950 -0.064 0.000 2.656 259 F HA 0.523 5.049 4.527 -0.001 0.000 0.394 259 F C 0.994 176.771 175.800 -0.038 0.000 1.168 259 F CA -1.098 56.872 58.000 -0.049 0.000 1.135 259 F CB 0.795 39.750 39.000 -0.075 0.000 1.480 259 F HN 0.711 nan 8.300 nan 0.000 0.500 260 H N 0.233 119.371 119.070 0.114 0.000 2.630 260 H HA 0.177 4.732 4.556 -0.001 0.000 0.343 260 H C 0.446 175.684 175.328 -0.149 0.000 1.232 260 H CA -0.483 55.541 56.048 -0.041 0.000 1.294 260 H CB 1.854 31.596 29.762 -0.033 0.000 1.746 260 H HN 0.470 nan 8.280 nan 0.000 0.593 261 Q N 1.132 120.261 119.800 -1.118 0.000 2.364 261 Q HA -0.101 4.239 4.340 -0.001 0.000 0.209 261 Q C 2.073 177.622 176.000 -0.752 0.000 0.977 261 Q CA 1.487 56.803 55.803 -0.812 0.000 0.885 261 Q CB -0.251 27.962 28.738 -0.875 0.000 0.941 261 Q HN 0.654 nan 8.270 nan 0.000 0.464 262 C N -1.893 117.011 119.300 -0.660 0.000 2.590 262 C HA 0.298 4.758 4.460 -0.001 0.000 0.272 262 C C 1.359 176.225 174.990 -0.206 0.000 1.338 262 C CA -0.441 58.144 59.018 -0.722 0.000 1.746 262 C CB -1.265 26.049 27.740 -0.709 0.000 2.020 262 C HN 0.179 nan 8.230 nan 0.000 0.531 263 V N 2.617 122.445 119.914 -0.145 0.000 2.508 263 V HA 0.397 4.517 4.120 -0.001 0.000 0.281 263 V C 0.438 176.517 176.094 -0.025 0.000 1.041 263 V CA -0.255 62.038 62.300 -0.012 0.000 1.016 263 V CB 0.246 31.965 31.823 -0.174 0.000 0.984 263 V HN 0.426 nan 8.190 nan 0.000 0.478 264 R N 5.351 125.892 120.500 0.068 0.000 3.152 264 R HA 0.108 4.448 4.340 -0.001 0.000 0.209 264 R C 0.847 177.171 176.300 0.039 0.000 1.649 264 R CA 0.024 56.162 56.100 0.063 0.000 1.185 264 R CB -0.885 29.475 30.300 0.101 0.000 1.258 264 R HN 0.861 nan 8.270 nan 0.000 0.656 265 L N 0.838 122.045 121.223 -0.026 0.000 2.197 265 L HA -0.318 4.022 4.340 -0.001 0.000 0.215 265 L C 2.414 179.307 176.870 0.038 0.000 1.095 265 L CA 2.011 56.815 54.840 -0.060 0.000 0.764 265 L CB -0.642 41.354 42.059 -0.105 0.000 0.897 265 L HN 0.506 nan 8.230 nan 0.000 0.436 266 S N -0.478 115.255 115.700 0.054 0.000 2.343 266 S HA -0.285 4.185 4.470 -0.001 0.000 0.219 266 S C 2.047 176.712 174.600 0.108 0.000 1.033 266 S CA 1.274 59.519 58.200 0.074 0.000 1.014 266 S CB -0.486 62.750 63.200 0.060 0.000 0.915 266 S HN 0.384 nan 8.310 nan 0.000 0.435 267 K N 0.546 121.008 120.400 0.104 0.000 2.032 267 K HA -0.109 4.211 4.320 -0.001 0.000 0.209 267 K C 2.032 178.720 176.600 0.147 0.000 1.048 267 K CA 1.629 57.978 56.287 0.104 0.000 0.927 267 K CB -0.394 32.160 32.500 0.090 0.000 0.712 267 K HN 0.522 nan 8.250 nan 0.000 0.441 268 F N 1.399 121.339 119.950 -0.017 0.000 2.075 268 F HA -0.278 4.249 4.527 -0.001 0.000 0.297 268 F C 1.932 177.741 175.800 0.015 0.000 1.113 268 F CA 1.952 59.936 58.000 -0.027 0.000 1.218 268 F CB -0.351 38.567 39.000 -0.137 0.000 0.984 268 F HN 0.141 nan 8.300 nan 0.000 0.472 269 D N -0.281 120.514 120.400 0.660 0.000 2.172 269 D HA -0.232 4.408 4.640 -0.001 0.000 0.196 269 D C 2.257 178.701 176.300 0.239 0.000 0.999 269 D CA 1.715 55.994 54.000 0.466 0.000 0.856 269 D CB -0.202 40.730 40.800 0.219 0.000 0.934 269 D HN 0.312 nan 8.370 nan 0.000 0.453 270 S N -0.739 115.054 115.700 0.155 0.000 2.326 270 S HA -0.075 4.394 4.470 -0.001 0.000 0.211 270 S C 1.647 176.261 174.600 0.023 0.000 1.031 270 S CA 0.941 59.187 58.200 0.076 0.000 0.985 270 S CB -0.207 63.031 63.200 0.063 0.000 0.961 270 S HN 0.249 nan 8.310 nan 0.000 0.436 271 E N -0.114 120.085 120.200 -0.002 0.000 2.502 271 E HA 0.174 4.524 4.350 -0.001 0.000 0.194 271 E C 0.253 176.775 176.600 -0.129 0.000 1.062 271 E CA -0.119 56.254 56.400 -0.044 0.000 0.867 271 E CB 0.159 29.848 29.700 -0.018 0.000 0.888 271 E HN 0.251 nan 8.360 nan 0.000 0.510 272 R N 0.150 120.483 120.500 -0.278 0.000 3.741 272 R HA -0.172 4.168 4.340 -0.001 0.000 0.292 272 R C -0.407 175.645 176.300 -0.413 0.000 1.176 272 R CA 0.780 56.536 56.100 -0.573 0.000 0.794 272 R CB -2.283 27.811 30.300 -0.343 0.000 1.213 272 R HN 0.175 nan 8.270 nan 0.000 0.494 273 S N -0.545 115.016 115.700 -0.232 0.000 2.616 273 S HA 0.643 5.113 4.470 -0.001 0.000 0.277 273 S C 0.308 174.931 174.600 0.037 0.000 1.234 273 S CA -0.957 57.222 58.200 -0.034 0.000 1.028 273 S CB 1.723 64.949 63.200 0.044 0.000 0.988 273 S HN 0.237 nan 8.310 nan 0.000 0.522 274 I N 2.942 123.625 120.570 0.188 0.000 2.361 274 I HA 0.274 4.444 4.170 -0.001 0.000 0.282 274 I C -0.165 176.144 176.117 0.320 0.000 1.075 274 I CA -0.140 61.343 61.300 0.304 0.000 1.205 274 I CB 0.781 39.104 38.000 0.538 0.000 1.406 274 I HN 0.782 nan 8.210 nan 0.000 0.481 275 S N 6.182 122.027 115.700 0.242 0.000 2.561 275 S HA 0.884 5.354 4.470 -0.001 0.000 0.303 275 S C -0.624 174.089 174.600 0.189 0.000 1.110 275 S CA -0.638 57.606 58.200 0.073 0.000 1.034 275 S CB 1.475 64.697 63.200 0.037 0.000 1.010 275 S HN 0.458 nan 8.310 nan 0.000 0.482 276 F N -0.784 119.218 119.950 0.088 0.000 2.877 276 F HA 0.739 5.265 4.527 -0.001 0.000 0.319 276 F C -1.870 174.014 175.800 0.140 0.000 1.174 276 F CA -1.683 56.378 58.000 0.102 0.000 0.903 276 F CB 0.754 39.796 39.000 0.070 0.000 1.357 276 F HN 0.439 nan 8.300 nan 0.000 0.472 277 I N 3.043 123.892 120.570 0.465 0.000 2.389 277 I HA 0.440 4.609 4.170 -0.001 0.000 0.288 277 I C -2.524 173.923 176.117 0.550 0.000 0.999 277 I CA -2.021 59.519 61.300 0.400 0.000 1.129 277 I CB 2.133 40.329 38.000 0.327 0.000 1.288 277 I HN 0.325 nan 8.210 nan 0.000 0.444 278 P HA 0.423 nan 4.420 nan 0.000 0.282 278 P C -2.749 174.559 177.300 0.012 0.000 1.259 278 P CA -2.220 60.979 63.100 0.165 0.000 0.826 278 P CB 0.499 32.401 31.700 0.337 0.000 1.064 279 P HA 0.152 nan 4.420 nan 0.000 0.270 279 P C -0.408 176.832 177.300 -0.100 0.000 1.223 279 P CA 0.358 63.327 63.100 -0.219 0.000 0.785 279 P CB 0.146 31.533 31.700 -0.522 0.000 0.923 280 D N -0.076 120.329 120.400 0.009 0.000 2.264 280 D HA 0.507 5.147 4.640 -0.001 0.000 0.249 280 D C 0.801 177.122 176.300 0.035 0.000 1.070 280 D CA 0.933 54.964 54.000 0.052 0.000 0.912 280 D CB 0.480 41.322 40.800 0.071 0.000 1.193 280 D HN 0.593 nan 8.370 nan 0.000 0.427 281 G N 2.477 111.293 108.800 0.027 0.000 2.527 281 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.227 281 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.227 281 G C -0.146 174.821 174.900 0.112 0.000 1.291 281 G CA -0.165 44.937 45.100 0.005 0.000 0.904 281 G HN 0.582 nan 8.290 nan 0.000 0.577 282 E N 0.826 121.061 120.200 0.059 0.000 2.280 282 E HA 0.471 4.821 4.350 -0.001 0.000 0.279 282 E C 0.264 176.872 176.600 0.014 0.000 1.325 282 E CA -0.589 55.820 56.400 0.014 0.000 1.486 282 E CB -0.504 29.174 29.700 -0.036 0.000 1.466 282 E HN 0.548 nan 8.360 nan 0.000 0.473 283 F N -0.146 119.723 119.950 -0.134 0.000 2.399 283 F HA 0.407 4.933 4.527 -0.001 0.000 0.328 283 F C -0.029 175.631 175.800 -0.233 0.000 1.084 283 F CA -1.209 56.670 58.000 -0.202 0.000 1.053 283 F CB 0.769 39.591 39.000 -0.297 0.000 1.209 283 F HN -0.020 nan 8.300 nan 0.000 0.502 284 E N 4.173 124.148 120.200 -0.376 0.000 2.152 284 E HA 0.158 4.507 4.350 -0.001 0.000 0.285 284 E C -0.169 176.176 176.600 -0.425 0.000 1.043 284 E CA -0.602 55.551 56.400 -0.412 0.000 0.839 284 E CB 1.321 30.910 29.700 -0.186 0.000 1.069 284 E HN 0.932 nan 8.360 nan 0.000 0.399 285 L N 5.216 126.101 121.223 -0.565 0.000 2.168 285 L HA 0.196 4.536 4.340 -0.001 0.000 0.203 285 L C 0.217 177.027 176.870 -0.100 0.000 1.078 285 L CA 1.389 55.989 54.840 -0.400 0.000 0.780 285 L CB 0.010 41.718 42.059 -0.584 0.000 0.939 285 L HN 0.802 nan 8.230 nan 0.000 0.451 286 M N -1.580 117.948 119.600 -0.121 0.000 2.520 286 M HA 0.518 4.997 4.480 -0.001 0.000 0.280 286 M C -0.868 175.382 176.300 -0.083 0.000 1.232 286 M CA -0.755 54.468 55.300 -0.128 0.000 0.892 286 M CB 2.003 34.430 32.600 -0.289 0.000 1.728 286 M HN -0.287 nan 8.290 nan 0.000 0.475 287 R N 1.057 121.473 120.500 -0.141 0.000 2.598 287 R HA 0.871 5.210 4.340 -0.001 0.000 0.279 287 R C -1.572 174.690 176.300 -0.062 0.000 0.984 287 R CA -0.638 55.379 56.100 -0.138 0.000 0.999 287 R CB 1.435 31.650 30.300 -0.142 0.000 1.114 287 R HN 0.822 nan 8.270 nan 0.000 0.493 288 Y N -1.980 118.256 120.300 -0.107 0.000 2.604 288 Y HA 0.525 5.074 4.550 -0.001 0.000 0.331 288 Y C -1.700 174.190 175.900 -0.017 0.000 1.158 288 Y CA -1.597 56.457 58.100 -0.076 0.000 1.056 288 Y CB 1.237 39.667 38.460 -0.050 0.000 1.330 288 Y HN 0.615 nan 8.280 nan 0.000 0.457 289 R N 1.101 121.714 120.500 0.189 0.000 2.744 289 R HA 0.901 5.241 4.340 -0.001 0.000 0.279 289 R C -1.535 174.895 176.300 0.215 0.000 0.977 289 R CA -1.054 55.124 56.100 0.129 0.000 0.906 289 R CB 2.380 32.705 30.300 0.043 0.000 1.197 289 R HN 0.765 nan 8.270 nan 0.000 0.463 290 T N 0.286 114.960 114.554 0.200 0.000 2.909 290 T HA 0.385 4.734 4.350 -0.001 0.000 0.299 290 T C 0.239 175.020 174.700 0.135 0.000 1.073 290 T CA -0.364 61.838 62.100 0.170 0.000 0.999 290 T CB 1.897 70.885 68.868 0.200 0.000 1.098 290 T HN 0.835 nan 8.240 nan 0.000 0.477 291 T N -0.637 113.976 114.554 0.098 0.000 2.992 291 T HA 0.372 4.722 4.350 -0.001 0.000 0.255 291 T C 0.322 175.052 174.700 0.050 0.000 0.938 291 T CA -0.297 61.849 62.100 0.077 0.000 0.895 291 T CB 0.217 69.124 68.868 0.065 0.000 1.221 291 T HN 0.216 nan 8.240 nan 0.000 0.512 292 K N 2.319 122.748 120.400 0.048 0.000 2.201 292 K HA 0.452 4.771 4.320 -0.001 0.000 0.278 292 K C -0.599 176.016 176.600 0.024 0.000 1.027 292 K CA -0.289 56.017 56.287 0.031 0.000 0.909 292 K CB 0.289 32.806 32.500 0.029 0.000 1.062 292 K HN 0.085 nan 8.250 nan 0.000 0.465 293 D N 1.694 122.100 120.400 0.010 0.000 2.689 293 D HA -0.202 4.438 4.640 -0.001 0.000 0.237 293 D C -0.625 175.670 176.300 -0.008 0.000 1.148 293 D CA 0.901 54.901 54.000 -0.001 0.000 0.656 293 D CB -1.436 39.364 40.800 0.001 0.000 1.050 293 D HN 0.458 nan 8.370 nan 0.000 0.426 294 I N -1.618 118.948 120.570 -0.007 0.000 2.696 294 I HA 0.232 4.402 4.170 -0.001 0.000 0.284 294 I C 0.964 177.046 176.117 -0.058 0.000 1.129 294 I CA -0.324 60.967 61.300 -0.014 0.000 1.410 294 I CB 0.526 38.527 38.000 0.001 0.000 1.399 294 I HN -0.011 nan 8.210 nan 0.000 0.579 295 I N 5.193 125.706 120.570 -0.095 0.000 2.353 295 I HA 0.267 4.437 4.170 -0.001 0.000 0.293 295 I C 0.100 176.121 176.117 -0.160 0.000 0.992 295 I CA -0.632 60.560 61.300 -0.180 0.000 1.268 295 I CB 1.029 38.821 38.000 -0.345 0.000 1.387 295 I HN 0.421 nan 8.210 nan 0.000 0.478 296 L N 7.709 128.833 121.223 -0.164 0.000 2.439 296 L HA 0.138 4.478 4.340 -0.001 0.000 0.269 296 L C -1.545 175.206 176.870 -0.197 0.000 1.179 296 L CA -0.764 53.996 54.840 -0.133 0.000 0.828 296 L CB 0.821 42.815 42.059 -0.108 0.000 1.106 296 L HN 0.474 nan 8.230 nan 0.000 0.467 297 P HA 0.180 nan 4.420 nan 0.000 0.204 297 P C -0.500 176.645 177.300 -0.259 0.000 1.079 297 P CA 0.248 63.278 63.100 -0.116 0.000 0.961 297 P CB 0.885 32.703 31.700 0.197 0.000 0.785 298 F N -0.754 119.093 119.950 -0.173 0.000 3.819 298 F HA 0.204 4.730 4.527 -0.001 0.000 0.429 298 F C -0.287 175.551 175.800 0.064 0.000 0.922 298 F CA -0.628 57.267 58.000 -0.174 0.000 1.630 298 F CB 0.513 39.225 39.000 -0.480 0.000 2.537 298 F HN -0.387 nan 8.300 nan 0.000 0.827 299 R N 1.577 122.179 120.500 0.170 0.000 2.449 299 R HA 0.506 4.845 4.340 -0.001 0.000 0.296 299 R C -0.662 175.753 176.300 0.192 0.000 1.047 299 R CA -0.088 56.111 56.100 0.166 0.000 1.018 299 R CB 0.956 31.303 30.300 0.077 0.000 0.962 299 R HN 0.165 nan 8.270 nan 0.000 0.428 300 V N 6.336 126.368 119.914 0.197 0.000 2.384 300 V HA 0.335 4.454 4.120 -0.001 0.000 0.287 300 V C 0.071 176.226 176.094 0.102 0.000 1.020 300 V CA -0.508 61.895 62.300 0.171 0.000 0.850 300 V CB 1.475 33.427 31.823 0.214 0.000 0.987 300 V HN 0.622 nan 8.190 nan 0.000 0.436 301 I N 8.268 128.886 120.570 0.080 0.000 2.405 301 I HA 0.425 4.595 4.170 -0.001 0.000 0.280 301 I C -2.606 173.531 176.117 0.033 0.000 1.027 301 I CA -1.590 59.739 61.300 0.048 0.000 1.161 301 I CB 2.361 40.385 38.000 0.040 0.000 1.300 301 I HN 0.461 nan 8.210 nan 0.000 0.463 302 P HA 0.590 nan 4.420 nan 0.000 0.307 302 P C -1.205 176.100 177.300 0.008 0.000 1.450 302 P CA -0.589 62.521 63.100 0.018 0.000 1.026 302 P CB 1.820 33.535 31.700 0.025 0.000 1.040 303 L N 3.063 124.289 121.223 0.005 0.000 2.464 303 L HA 0.552 4.892 4.340 -0.001 0.000 0.266 303 L C -0.640 176.236 176.870 0.010 0.000 0.965 303 L CA -1.082 53.760 54.840 0.004 0.000 0.833 303 L CB 2.774 44.834 42.059 0.001 0.000 1.296 303 L HN 0.034 nan 8.230 nan 0.000 0.405 304 V N 3.139 123.063 119.914 0.016 0.000 2.459 304 V HA 0.606 4.726 4.120 -0.001 0.000 0.295 304 V C -0.117 175.992 176.094 0.025 0.000 1.029 304 V CA -0.516 61.804 62.300 0.033 0.000 0.874 304 V CB 2.009 33.872 31.823 0.067 0.000 0.985 304 V HN 0.737 nan 8.190 nan 0.000 0.438 305 R N 2.027 122.542 120.500 0.025 0.000 2.987 305 R HA 0.683 5.022 4.340 -0.001 0.000 0.248 305 R C -1.175 175.138 176.300 0.022 0.000 1.264 305 R CA -0.775 55.336 56.100 0.018 0.000 1.026 305 R CB 2.268 32.573 30.300 0.009 0.000 1.286 305 R HN 0.784 nan 8.270 nan 0.000 0.483 306 E N 0.316 120.526 120.200 0.017 0.000 2.317 306 E HA 0.415 4.764 4.350 -0.001 0.000 0.270 306 E C -1.571 175.034 176.600 0.009 0.000 0.885 306 E CA -0.889 55.521 56.400 0.016 0.000 0.760 306 E CB 2.890 32.602 29.700 0.021 0.000 1.227 306 E HN 0.122 nan 8.360 nan 0.000 0.434 307 V N 1.851 121.768 119.914 0.006 0.000 2.525 307 V HA 0.558 4.677 4.120 -0.001 0.000 0.299 307 V C 0.438 176.533 176.094 0.002 0.000 1.034 307 V CA 0.167 62.469 62.300 0.003 0.000 0.863 307 V CB 1.177 33.000 31.823 -0.001 0.000 0.999 307 V HN 0.992 nan 8.190 nan 0.000 0.423 308 G N 4.726 113.527 108.800 0.003 0.000 2.641 308 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.254 308 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.254 308 G C 0.445 175.348 174.900 0.005 0.000 1.315 308 G CA 0.732 45.834 45.100 0.002 0.000 0.907 308 G HN 0.829 nan 8.290 nan 0.000 0.572 309 R N -0.695 119.808 120.500 0.004 0.000 2.317 309 R HA 0.349 4.688 4.340 -0.001 0.000 0.208 309 R C 1.740 178.043 176.300 0.004 0.000 0.914 309 R CA 1.139 57.242 56.100 0.006 0.000 1.060 309 R CB -0.013 30.290 30.300 0.005 0.000 1.015 309 R HN 0.571 nan 8.270 nan 0.000 0.498 310 T N -0.860 113.695 114.554 0.001 0.000 3.275 310 T HA 0.269 4.618 4.350 -0.001 0.000 0.298 310 T C -1.083 173.613 174.700 -0.006 0.000 0.988 310 T CA -0.280 61.818 62.100 -0.003 0.000 0.936 310 T CB 0.163 69.027 68.868 -0.005 0.000 1.159 310 T HN -0.111 nan 8.240 nan 0.000 0.519 311 K N 1.521 121.920 120.400 -0.002 0.000 2.541 311 K HA 0.646 4.966 4.320 -0.001 0.000 0.250 311 K C -1.812 174.791 176.600 0.005 0.000 0.950 311 K CA -0.610 55.675 56.287 -0.004 0.000 0.805 311 K CB 1.617 34.113 32.500 -0.007 0.000 1.166 311 K HN 0.184 nan 8.250 nan 0.000 0.430 312 L N 3.272 124.498 121.223 0.006 0.000 2.298 312 L HA 0.494 4.834 4.340 -0.001 0.000 0.284 312 L C -1.117 175.762 176.870 0.014 0.000 1.013 312 L CA 0.088 54.942 54.840 0.023 0.000 0.824 312 L CB 1.221 43.307 42.059 0.045 0.000 1.221 312 L HN 0.631 nan 8.230 nan 0.000 0.418 313 E N 4.210 124.420 120.200 0.017 0.000 2.158 313 E HA 0.535 4.885 4.350 -0.001 0.000 0.271 313 E C -1.255 175.352 176.600 0.013 0.000 0.911 313 E CA -0.805 55.597 56.400 0.003 0.000 0.767 313 E CB 2.393 32.090 29.700 -0.005 0.000 1.120 313 E HN 0.355 nan 8.360 nan 0.000 0.405 314 V N 3.344 123.259 119.914 0.002 0.000 2.459 314 V HA 0.367 4.487 4.120 -0.001 0.000 0.295 314 V C -0.200 175.879 176.094 -0.025 0.000 1.029 314 V CA -0.774 61.531 62.300 0.009 0.000 0.874 314 V CB 1.525 33.366 31.823 0.030 0.000 0.985 314 V HN 0.563 nan 8.190 nan 0.000 0.438 315 K N 3.826 124.214 120.400 -0.021 0.000 2.426 315 K HA 0.747 5.066 4.320 -0.001 0.000 0.254 315 K C -1.982 174.593 176.600 -0.042 0.000 0.936 315 K CA -0.460 55.802 56.287 -0.042 0.000 0.801 315 K CB 2.161 34.645 32.500 -0.026 0.000 1.139 315 K HN 0.485 nan 8.250 nan 0.000 0.424 316 V N 4.507 124.372 119.914 -0.083 0.000 2.444 316 V HA 0.319 4.439 4.120 -0.001 0.000 0.294 316 V C -0.560 175.500 176.094 -0.058 0.000 1.022 316 V CA -0.930 61.334 62.300 -0.061 0.000 0.850 316 V CB 1.725 33.506 31.823 -0.071 0.000 0.992 316 V HN 0.556 nan 8.190 nan 0.000 0.426 317 V N 6.555 126.471 119.914 0.004 0.000 2.427 317 V HA 0.526 4.646 4.120 -0.001 0.000 0.286 317 V C -0.154 175.995 176.094 0.093 0.000 1.034 317 V CA -0.362 61.962 62.300 0.040 0.000 0.893 317 V CB 1.789 33.634 31.823 0.038 0.000 0.982 317 V HN 0.682 nan 8.190 nan 0.000 0.452 318 I N 5.027 125.684 120.570 0.145 0.000 2.406 318 I HA 0.530 4.699 4.170 -0.001 0.000 0.290 318 I C -0.108 176.112 176.117 0.173 0.000 0.999 318 I CA -0.539 60.880 61.300 0.199 0.000 1.124 318 I CB 1.655 39.834 38.000 0.298 0.000 1.289 318 I HN 0.489 nan 8.210 nan 0.000 0.441 319 K N 3.528 124.017 120.400 0.149 0.000 2.340 319 K HA 0.741 5.060 4.320 -0.001 0.000 0.244 319 K C -0.969 175.660 176.600 0.049 0.000 0.973 319 K CA -0.641 55.704 56.287 0.095 0.000 0.828 319 K CB 2.323 34.860 32.500 0.062 0.000 1.226 319 K HN 0.719 nan 8.250 nan 0.000 0.437 320 S N 0.388 116.085 115.700 -0.006 0.000 2.549 320 S HA 0.446 4.916 4.470 -0.001 0.000 0.280 320 S C -1.125 173.418 174.600 -0.096 0.000 1.109 320 S CA -1.190 56.905 58.200 -0.174 0.000 0.905 320 S CB 1.227 64.448 63.200 0.035 0.000 1.081 320 S HN 0.643 nan 8.310 nan 0.000 0.477 321 N N 1.090 119.539 118.700 -0.418 0.000 2.776 321 N HA 0.539 5.279 4.740 -0.001 0.000 0.245 321 N C -1.466 173.806 175.510 -0.396 0.000 1.121 321 N CA -0.369 52.520 53.050 -0.267 0.000 0.852 321 N CB 0.600 38.949 38.487 -0.230 0.000 1.142 321 N HN 0.415 nan 8.380 nan 0.000 0.514 322 F N 0.333 120.215 119.950 -0.114 0.000 2.809 322 F HA 0.514 5.040 4.527 -0.001 0.000 0.347 322 F C 1.000 176.873 175.800 0.122 0.000 1.306 322 F CA -0.823 57.185 58.000 0.014 0.000 1.084 322 F CB 0.522 39.523 39.000 0.001 0.000 1.761 322 F HN -0.055 nan 8.300 nan 0.000 0.485 323 K N 1.154 121.857 120.400 0.505 0.000 2.168 323 K HA 0.319 4.639 4.320 -0.001 0.000 0.239 323 K C -1.835 174.855 176.600 0.150 0.000 0.999 323 K CA -1.897 54.560 56.287 0.284 0.000 0.900 323 K CB 1.226 33.861 32.500 0.226 0.000 1.111 323 K HN 0.020 nan 8.250 nan 0.000 0.452 324 P HA -0.210 nan 4.420 nan 0.000 0.216 324 P C 0.712 177.982 177.300 -0.051 0.000 1.157 324 P CA 1.675 64.776 63.100 0.001 0.000 0.880 324 P CB 0.004 31.700 31.700 -0.007 0.000 0.791 325 S N -1.988 113.684 115.700 -0.048 0.000 2.631 325 S HA 0.174 4.644 4.470 -0.001 0.000 0.217 325 S C 0.823 175.359 174.600 -0.108 0.000 0.958 325 S CA -0.186 57.967 58.200 -0.077 0.000 0.920 325 S CB -0.855 62.303 63.200 -0.069 0.000 0.776 325 S HN 0.019 nan 8.310 nan 0.000 0.517 326 L N 0.725 121.858 121.223 -0.151 0.000 2.271 326 L HA 0.649 4.988 4.340 -0.001 0.000 0.265 326 L C -0.594 176.126 176.870 -0.251 0.000 1.013 326 L CA -1.519 53.237 54.840 -0.141 0.000 0.820 326 L CB 1.587 43.648 42.059 0.004 0.000 1.352 326 L HN 0.156 nan 8.230 nan 0.000 0.443 327 L N -0.034 121.132 121.223 -0.096 0.000 2.313 327 L HA 0.826 5.166 4.340 -0.001 0.000 0.273 327 L C -0.211 176.704 176.870 0.075 0.000 1.028 327 L CA -0.589 54.218 54.840 -0.056 0.000 0.871 327 L CB 1.144 43.194 42.059 -0.015 0.000 1.242 327 L HN 0.515 nan 8.230 nan 0.000 0.434 328 A N 3.588 126.446 122.820 0.062 0.000 2.354 328 A HA 0.589 4.908 4.320 -0.001 0.000 0.281 328 A C -0.082 177.627 177.584 0.208 0.000 1.174 328 A CA -0.217 52.006 52.037 0.310 0.000 0.828 328 A CB 0.562 19.862 19.000 0.501 0.000 1.099 328 A HN 0.847 nan 8.150 nan 0.000 0.516 329 Q N 0.835 120.765 119.800 0.215 0.000 2.348 329 Q HA 0.465 4.804 4.340 -0.001 0.000 0.271 329 Q C -0.629 175.429 176.000 0.097 0.000 1.067 329 Q CA -0.974 54.902 55.803 0.121 0.000 0.839 329 Q CB 1.802 30.601 28.738 0.101 0.000 1.354 329 Q HN 0.763 nan 8.270 nan 0.000 0.447 330 K N 1.706 122.130 120.400 0.040 0.000 3.653 330 K HA -0.192 4.128 4.320 -0.001 0.000 0.275 330 K C -1.145 175.451 176.600 -0.007 0.000 0.962 330 K CA 0.002 56.292 56.287 0.006 0.000 0.773 330 K CB -1.058 31.442 32.500 0.001 0.000 1.463 330 K HN 0.540 nan 8.250 nan 0.000 0.450 331 I N 1.938 122.499 120.570 -0.016 0.000 2.352 331 I HA 0.104 4.273 4.170 -0.001 0.000 0.290 331 I C 0.475 176.567 176.117 -0.042 0.000 1.036 331 I CA 0.028 61.309 61.300 -0.033 0.000 1.336 331 I CB 1.111 39.103 38.000 -0.014 0.000 1.407 331 I HN 0.301 nan 8.210 nan 0.000 0.497 332 E N 6.575 126.756 120.200 -0.032 0.000 2.241 332 E HA 0.505 4.855 4.350 -0.001 0.000 0.263 332 E C -1.846 174.780 176.600 0.043 0.000 0.882 332 E CA -0.591 55.811 56.400 0.004 0.000 0.769 332 E CB 2.240 31.927 29.700 -0.022 0.000 1.185 332 E HN 0.345 nan 8.360 nan 0.000 0.415 333 V N 5.114 125.108 119.914 0.134 0.000 2.444 333 V HA 0.409 4.528 4.120 -0.001 0.000 0.294 333 V C -0.154 176.026 176.094 0.142 0.000 1.022 333 V CA -0.742 61.653 62.300 0.158 0.000 0.850 333 V CB 1.598 33.576 31.823 0.258 0.000 0.992 333 V HN 0.626 nan 8.190 nan 0.000 0.426 334 R N 5.292 125.852 120.500 0.100 0.000 2.229 334 R HA 0.710 5.050 4.340 -0.001 0.000 0.328 334 R C -1.321 175.034 176.300 0.093 0.000 1.009 334 R CA -0.359 55.794 56.100 0.088 0.000 0.864 334 R CB 0.751 31.088 30.300 0.062 0.000 1.085 334 R HN 0.702 nan 8.270 nan 0.000 0.453 335 I N 7.033 127.659 120.570 0.093 0.000 2.466 335 I HA 0.401 4.571 4.170 -0.001 0.000 0.289 335 I C -2.148 174.037 176.117 0.113 0.000 1.026 335 I CA -2.538 58.819 61.300 0.093 0.000 1.078 335 I CB 2.426 40.463 38.000 0.061 0.000 1.249 335 I HN 0.546 nan 8.210 nan 0.000 0.429 336 P HA 0.194 nan 4.420 nan 0.000 0.284 336 P C -0.493 176.895 177.300 0.147 0.000 1.253 336 P CA -0.323 62.877 63.100 0.166 0.000 0.800 336 P CB 0.954 32.807 31.700 0.254 0.000 0.961 337 T N 0.712 115.306 114.554 0.068 0.000 2.899 337 T HA 0.314 4.664 4.350 -0.001 0.000 0.295 337 T C -2.261 172.220 174.700 -0.365 0.000 1.033 337 T CA -1.899 60.161 62.100 -0.066 0.000 1.084 337 T CB -0.789 68.085 68.868 0.011 0.000 0.979 337 T HN 0.237 nan 8.240 nan 0.000 0.532 338 P HA 0.027 nan 4.420 nan 0.000 0.268 338 P C 1.301 178.095 177.300 -0.844 0.000 1.189 338 P CA -0.118 61.992 63.100 -1.651 0.000 0.771 338 P CB 0.281 31.310 31.700 -1.119 0.000 0.822 339 L N -0.334 120.388 121.223 -0.836 0.000 2.123 339 L HA -0.226 4.113 4.340 -0.001 0.000 0.217 339 L C 1.414 178.160 176.870 -0.206 0.000 1.081 339 L CA 1.655 56.310 54.840 -0.309 0.000 0.772 339 L CB -0.837 41.129 42.059 -0.154 0.000 0.890 339 L HN 0.581 nan 8.230 nan 0.000 0.437 340 N N -1.317 117.243 118.700 -0.234 0.000 2.312 340 N HA 0.342 5.081 4.740 -0.001 0.000 0.296 340 N C -0.948 174.468 175.510 -0.156 0.000 1.193 340 N CA -0.515 52.449 53.050 -0.143 0.000 0.773 340 N CB 1.852 40.282 38.487 -0.094 0.000 1.435 340 N HN -0.224 nan 8.380 nan 0.000 0.484 341 T N -0.715 113.791 114.554 -0.081 0.000 2.879 341 T HA 0.280 4.630 4.350 -0.001 0.000 0.290 341 T C 0.774 175.447 174.700 -0.046 0.000 0.993 341 T CA -0.629 61.429 62.100 -0.069 0.000 0.975 341 T CB 1.821 70.681 68.868 -0.013 0.000 0.981 341 T HN 0.621 nan 8.240 nan 0.000 0.439 342 S N 2.359 118.023 115.700 -0.060 0.000 2.309 342 S HA 0.330 4.800 4.470 -0.001 0.000 0.206 342 S C 1.129 175.699 174.600 -0.049 0.000 1.028 342 S CA 0.777 58.950 58.200 -0.046 0.000 0.972 342 S CB -0.460 62.714 63.200 -0.044 0.000 0.961 342 S HN 0.995 nan 8.310 nan 0.000 0.449 343 G N 1.819 110.579 108.800 -0.067 0.000 3.164 343 G HA2 0.554 4.513 3.960 -0.001 0.000 0.312 343 G HA3 0.554 4.513 3.960 -0.001 0.000 0.312 343 G C -0.953 173.875 174.900 -0.120 0.000 1.530 343 G CA -0.493 44.559 45.100 -0.080 0.000 1.079 343 G HN 0.432 nan 8.290 nan 0.000 0.527 344 V N 1.417 121.214 119.914 -0.194 0.000 2.655 344 V HA 0.289 4.408 4.120 -0.001 0.000 0.300 344 V C 0.190 176.151 176.094 -0.221 0.000 1.044 344 V CA -0.029 62.101 62.300 -0.283 0.000 1.095 344 V CB 0.932 32.383 31.823 -0.621 0.000 0.952 344 V HN 0.723 nan 8.190 nan 0.000 0.485 345 Q N 3.010 122.706 119.800 -0.172 0.000 2.414 345 Q HA 0.531 4.870 4.340 -0.001 0.000 0.256 345 Q C -1.327 174.609 176.000 -0.106 0.000 0.974 345 Q CA -0.260 55.472 55.803 -0.119 0.000 0.723 345 Q CB 2.236 30.926 28.738 -0.081 0.000 1.281 345 Q HN 0.674 nan 8.270 nan 0.000 0.470 346 V N 3.639 123.494 119.914 -0.098 0.000 2.483 346 V HA 0.617 4.737 4.120 -0.001 0.000 0.295 346 V C -0.249 175.819 176.094 -0.044 0.000 1.035 346 V CA -0.787 61.464 62.300 -0.083 0.000 0.896 346 V CB 1.641 33.423 31.823 -0.068 0.000 0.986 346 V HN 0.716 nan 8.190 nan 0.000 0.447 347 I N 4.382 124.914 120.570 -0.063 0.000 2.689 347 I HA 0.833 5.003 4.170 -0.001 0.000 0.299 347 I C -0.796 175.316 176.117 -0.008 0.000 1.059 347 I CA -0.290 61.002 61.300 -0.013 0.000 1.055 347 I CB 1.972 39.967 38.000 -0.008 0.000 1.243 347 I HN 0.848 nan 8.210 nan 0.000 0.425 348 C N 7.418 126.816 119.300 0.164 0.000 2.707 348 C HA 0.634 5.094 4.460 -0.001 0.000 0.313 348 C C 0.185 175.371 174.990 0.326 0.000 1.209 348 C CA -0.563 58.716 59.018 0.436 0.000 1.635 348 C CB 2.163 30.327 27.740 0.706 0.000 2.206 348 C HN 0.951 nan 8.230 nan 0.000 0.485 349 M N 3.217 123.068 119.600 0.418 0.000 2.340 349 M HA 0.406 4.885 4.480 -0.001 0.000 0.345 349 M C -0.293 176.111 176.300 0.172 0.000 1.008 349 M CA 0.311 55.749 55.300 0.230 0.000 0.987 349 M CB -0.176 32.531 32.600 0.178 0.000 1.598 349 M HN 0.737 nan 8.290 nan 0.000 0.569 350 K N -0.044 120.445 120.400 0.149 0.000 2.609 350 K HA 0.463 4.783 4.320 -0.001 0.000 0.261 350 K C -0.205 176.218 176.600 -0.295 0.000 0.945 350 K CA 0.889 57.146 56.287 -0.050 0.000 0.898 350 K CB 1.336 33.809 32.500 -0.045 0.000 1.349 350 K HN 0.367 nan 8.250 nan 0.000 0.420 351 G N 3.472 112.127 108.800 -0.242 0.000 2.601 351 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.224 351 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.224 351 G C -1.504 173.262 174.900 -0.222 0.000 1.171 351 G CA 0.145 45.048 45.100 -0.328 0.000 1.009 351 G HN 0.735 nan 8.290 nan 0.000 0.589 352 K N -0.724 119.509 120.400 -0.278 0.000 2.578 352 K HA 0.732 5.052 4.320 -0.001 0.000 0.269 352 K C -0.698 175.904 176.600 0.003 0.000 0.941 352 K CA -0.345 55.892 56.287 -0.083 0.000 0.847 352 K CB 1.867 34.350 32.500 -0.028 0.000 1.397 352 K HN 1.837 nan 8.250 nan 0.000 0.422 353 A N 1.961 124.902 122.820 0.201 0.000 2.305 353 A HA 0.573 4.893 4.320 -0.001 0.000 0.322 353 A C -0.865 176.853 177.584 0.224 0.000 1.187 353 A CA -0.582 51.678 52.037 0.372 0.000 0.825 353 A CB 0.976 20.215 19.000 0.399 0.000 1.164 353 A HN 0.688 nan 8.150 nan 0.000 0.498 354 K N 1.229 121.768 120.400 0.231 0.000 2.371 354 K HA 0.562 4.882 4.320 -0.001 0.000 0.251 354 K C -2.156 174.575 176.600 0.219 0.000 0.934 354 K CA -0.539 55.852 56.287 0.173 0.000 0.798 354 K CB 1.789 34.358 32.500 0.116 0.000 1.204 354 K HN 0.735 nan 8.250 nan 0.000 0.427 355 Y N 2.011 122.340 120.300 0.049 0.000 2.492 355 Y HA 0.495 5.044 4.550 -0.001 0.000 0.346 355 Y C -1.702 174.210 175.900 0.020 0.000 0.997 355 Y CA -0.752 57.366 58.100 0.031 0.000 1.025 355 Y CB 1.902 40.375 38.460 0.020 0.000 1.263 355 Y HN 0.476 nan 8.280 nan 0.000 0.454 356 K N 3.957 123.905 120.400 -0.753 0.000 2.471 356 K HA 0.825 5.144 4.320 -0.001 0.000 0.252 356 K C -1.338 174.783 176.600 -0.800 0.000 0.938 356 K CA -0.428 55.486 56.287 -0.621 0.000 0.796 356 K CB 1.965 34.307 32.500 -0.263 0.000 1.161 356 K HN 0.733 nan 8.250 nan 0.000 0.425 357 A N 1.358 123.847 122.820 -0.551 0.000 2.299 357 A HA 0.672 4.992 4.320 -0.001 0.000 0.332 357 A C 0.866 178.369 177.584 -0.136 0.000 1.131 357 A CA 0.359 52.216 52.037 -0.300 0.000 0.844 357 A CB 1.170 20.134 19.000 -0.060 0.000 1.251 357 A HN 0.806 nan 8.150 nan 0.000 0.486 358 S N -0.788 114.867 115.700 -0.074 0.000 2.115 358 S HA -0.263 4.207 4.470 -0.001 0.000 0.227 358 S C 1.146 175.713 174.600 -0.054 0.000 1.127 358 S CA 2.492 60.664 58.200 -0.047 0.000 1.645 358 S CB -1.576 61.606 63.200 -0.031 0.000 2.159 358 S HN 0.881 nan 8.310 nan 0.000 0.584 359 E N 0.841 120.990 120.200 -0.084 0.000 2.385 359 E HA 0.240 4.590 4.350 -0.001 0.000 0.194 359 E C 0.375 176.922 176.600 -0.088 0.000 1.013 359 E CA 0.382 56.736 56.400 -0.077 0.000 0.866 359 E CB -0.032 29.615 29.700 -0.088 0.000 0.832 359 E HN 0.682 nan 8.360 nan 0.000 0.500 360 N N 0.500 119.122 118.700 -0.129 0.000 2.573 360 N HA -0.182 4.558 4.740 -0.001 0.000 0.280 360 N C -1.470 173.998 175.510 -0.071 0.000 1.187 360 N CA 0.944 53.933 53.050 -0.101 0.000 0.717 360 N CB -0.779 37.677 38.487 -0.051 0.000 0.899 360 N HN 0.322 nan 8.380 nan 0.000 0.546 361 A N 0.402 123.144 122.820 -0.129 0.000 2.586 361 A HA 0.773 5.092 4.320 -0.001 0.000 0.291 361 A C -1.210 176.390 177.584 0.026 0.000 1.062 361 A CA -0.833 51.196 52.037 -0.015 0.000 0.666 361 A CB 1.255 20.252 19.000 -0.006 0.000 1.281 361 A HN 0.215 nan 8.150 nan 0.000 0.421 362 I N 0.873 121.527 120.570 0.141 0.000 2.436 362 I HA 0.582 4.751 4.170 -0.001 0.000 0.289 362 I C -0.873 175.328 176.117 0.140 0.000 1.010 362 I CA -1.130 60.294 61.300 0.207 0.000 1.098 362 I CB 1.882 40.021 38.000 0.231 0.000 1.266 362 I HN 0.343 nan 8.210 nan 0.000 0.434 363 V N 3.079 123.084 119.914 0.152 0.000 2.444 363 V HA 0.379 4.498 4.120 -0.001 0.000 0.294 363 V C -1.076 175.169 176.094 0.251 0.000 1.022 363 V CA -0.573 61.821 62.300 0.156 0.000 0.850 363 V CB 1.632 33.511 31.823 0.093 0.000 0.992 363 V HN 0.656 nan 8.190 nan 0.000 0.426 364 W N 4.322 125.646 121.300 0.039 0.000 2.361 364 W HA 0.604 5.263 4.660 -0.001 0.000 0.309 364 W C -0.003 176.531 176.519 0.025 0.000 1.122 364 W CA -1.269 56.098 57.345 0.037 0.000 1.208 364 W CB 1.449 30.934 29.460 0.042 0.000 1.246 364 W HN 0.464 nan 8.180 nan 0.000 0.490 365 K N 6.599 126.967 120.400 -0.053 0.000 2.394 365 K HA 0.484 4.804 4.320 -0.001 0.000 0.260 365 K C -0.877 175.546 176.600 -0.294 0.000 0.967 365 K CA -0.646 55.563 56.287 -0.131 0.000 0.855 365 K CB 1.531 33.998 32.500 -0.054 0.000 1.101 365 K HN 0.335 nan 8.250 nan 0.000 0.433 366 I N 4.627 125.036 120.570 -0.269 0.000 2.404 366 I HA 0.150 4.320 4.170 -0.001 0.000 0.293 366 I C 1.358 177.392 176.117 -0.139 0.000 0.992 366 I CA -0.591 60.539 61.300 -0.283 0.000 1.149 366 I CB 1.602 39.405 38.000 -0.329 0.000 1.315 366 I HN 0.591 nan 8.210 nan 0.000 0.446 367 K N 6.298 126.626 120.400 -0.120 0.000 1.975 367 K HA 0.092 4.411 4.320 -0.001 0.000 0.210 367 K C 0.440 177.016 176.600 -0.040 0.000 1.041 367 K CA 0.937 57.184 56.287 -0.067 0.000 0.942 367 K CB -0.009 32.454 32.500 -0.062 0.000 0.729 367 K HN 0.472 nan 8.250 nan 0.000 0.439 368 R N 0.155 120.626 120.500 -0.047 0.000 2.575 368 R HA 0.429 4.768 4.340 -0.001 0.000 0.293 368 R C -1.085 175.192 176.300 -0.038 0.000 0.983 368 R CA -0.687 55.395 56.100 -0.030 0.000 0.887 368 R CB 1.696 31.973 30.300 -0.037 0.000 1.184 368 R HN 0.116 nan 8.270 nan 0.000 0.445 369 M N 2.208 121.796 119.600 -0.021 0.000 2.197 369 M HA 0.415 4.894 4.480 -0.001 0.000 0.301 369 M C -0.777 175.403 176.300 -0.200 0.000 0.987 369 M CA -0.268 55.002 55.300 -0.051 0.000 0.921 369 M CB 2.036 34.673 32.600 0.061 0.000 1.569 369 M HN 0.755 nan 8.290 nan 0.000 0.431 370 A N 2.727 125.406 122.820 -0.235 0.000 2.346 370 A HA 0.651 4.971 4.320 -0.001 0.000 0.252 370 A C 0.621 177.821 177.584 -0.641 0.000 1.089 370 A CA -0.201 51.628 52.037 -0.347 0.000 0.797 370 A CB -0.115 18.760 19.000 -0.208 0.000 1.047 370 A HN 1.006 nan 8.150 nan 0.000 0.494 371 G N 0.786 109.174 108.800 -0.687 0.000 2.469 371 G HA2 0.456 4.416 3.960 -0.001 0.000 0.293 371 G HA3 0.456 4.416 3.960 -0.001 0.000 0.293 371 G C 0.261 174.984 174.900 -0.295 0.000 0.982 371 G CA 0.007 44.624 45.100 -0.805 0.000 1.401 371 G HN 0.871 nan 8.290 nan 0.000 0.453 372 M N 0.625 120.136 119.600 -0.149 0.000 2.786 372 M HA -0.102 4.377 4.480 -0.001 0.000 0.221 372 M C 0.102 176.391 176.300 -0.018 0.000 0.583 372 M CA 0.444 55.764 55.300 0.035 0.000 0.723 372 M CB -1.690 30.936 32.600 0.044 0.000 2.547 372 M HN 0.485 nan 8.290 nan 0.000 0.734 373 K N 1.148 121.528 120.400 -0.033 0.000 2.646 373 K HA 0.714 5.033 4.320 -0.001 0.000 0.270 373 K C 0.397 177.016 176.600 0.030 0.000 1.026 373 K CA -0.446 55.832 56.287 -0.015 0.000 1.043 373 K CB 1.244 33.724 32.500 -0.033 0.000 1.383 373 K HN 0.408 nan 8.250 nan 0.000 0.513 374 E N 0.503 120.730 120.200 0.046 0.000 2.428 374 E HA 0.164 4.513 4.350 -0.001 0.000 0.307 374 E C -1.880 174.777 176.600 0.095 0.000 0.902 374 E CA -0.102 56.340 56.400 0.070 0.000 0.799 374 E CB 1.339 31.069 29.700 0.051 0.000 1.351 374 E HN 0.382 nan 8.360 nan 0.000 0.392 375 S N 3.250 119.037 115.700 0.145 0.000 2.526 375 S HA 0.415 4.884 4.470 -0.001 0.000 0.293 375 S C -1.090 173.644 174.600 0.223 0.000 1.092 375 S CA -0.546 57.777 58.200 0.206 0.000 0.980 375 S CB 1.558 64.919 63.200 0.268 0.000 1.048 375 S HN 0.538 nan 8.310 nan 0.000 0.483 376 Q N 2.490 122.408 119.800 0.196 0.000 2.256 376 Q HA 0.595 4.934 4.340 -0.001 0.000 0.257 376 Q C -0.850 175.109 176.000 -0.068 0.000 0.936 376 Q CA -0.318 55.527 55.803 0.070 0.000 0.903 376 Q CB 2.098 30.864 28.738 0.046 0.000 1.263 376 Q HN 0.640 nan 8.270 nan 0.000 0.440 377 I N 1.103 121.477 120.570 -0.326 0.000 2.512 377 I HA 0.401 4.570 4.170 -0.001 0.000 0.287 377 I C -1.259 174.629 176.117 -0.382 0.000 1.069 377 I CA -0.295 60.607 61.300 -0.663 0.000 1.056 377 I CB 1.766 38.759 38.000 -1.678 0.000 1.229 377 I HN 0.554 nan 8.210 nan 0.000 0.429 378 S N 5.469 120.999 115.700 -0.284 0.000 2.578 378 S HA 0.962 5.432 4.470 -0.001 0.000 0.301 378 S C -0.608 173.901 174.600 -0.152 0.000 1.091 378 S CA -0.582 57.519 58.200 -0.165 0.000 1.032 378 S CB 1.901 65.043 63.200 -0.097 0.000 1.064 378 S HN 0.802 nan 8.310 nan 0.000 0.508 379 A N 1.712 124.469 122.820 -0.106 0.000 2.594 379 A HA 0.778 5.098 4.320 -0.001 0.000 0.295 379 A C -1.448 176.096 177.584 -0.066 0.000 1.071 379 A CA -0.767 51.215 52.037 -0.091 0.000 0.685 379 A CB 1.383 20.331 19.000 -0.088 0.000 1.285 379 A HN 0.716 nan 8.150 nan 0.000 0.405 380 E N -0.004 120.152 120.200 -0.074 0.000 2.340 380 E HA 0.698 5.047 4.350 -0.001 0.000 0.273 380 E C -1.660 174.895 176.600 -0.076 0.000 0.891 380 E CA -0.439 55.925 56.400 -0.060 0.000 0.757 380 E CB 2.692 32.360 29.700 -0.053 0.000 1.231 380 E HN 0.518 nan 8.360 nan 0.000 0.439 381 I N 1.731 122.266 120.570 -0.058 0.000 2.548 381 I HA 0.182 4.352 4.170 -0.001 0.000 0.287 381 I C -0.257 175.831 176.117 -0.049 0.000 1.103 381 I CA -0.461 60.799 61.300 -0.068 0.000 1.049 381 I CB 1.993 39.948 38.000 -0.075 0.000 1.232 381 I HN 0.462 nan 8.210 nan 0.000 0.429 382 E N 6.055 126.224 120.200 -0.052 0.000 2.392 382 E HA 0.536 4.885 4.350 -0.001 0.000 0.256 382 E C -1.350 175.230 176.600 -0.033 0.000 1.145 382 E CA -0.342 56.036 56.400 -0.037 0.000 0.929 382 E CB 0.948 30.627 29.700 -0.035 0.000 0.998 382 E HN 0.447 nan 8.360 nan 0.000 0.442 383 L N 3.792 125.002 121.223 -0.022 0.000 2.439 383 L HA 0.447 4.787 4.340 -0.001 0.000 0.270 383 L C -1.177 175.686 176.870 -0.012 0.000 0.972 383 L CA -0.605 54.225 54.840 -0.016 0.000 0.836 383 L CB 1.160 43.216 42.059 -0.004 0.000 1.255 383 L HN 0.422 nan 8.230 nan 0.000 0.404 384 L N 3.069 124.284 121.223 -0.013 0.000 2.327 384 L HA 0.684 5.024 4.340 -0.001 0.000 0.258 384 L C -2.204 174.663 176.870 -0.006 0.000 1.024 384 L CA -1.463 53.372 54.840 -0.008 0.000 0.825 384 L CB 1.380 43.433 42.059 -0.010 0.000 1.386 384 L HN 0.342 nan 8.230 nan 0.000 0.417 385 P HA 0.156 nan 4.420 nan 0.000 0.261 385 P C -0.146 177.154 177.300 -0.000 0.000 1.203 385 P CA 0.161 63.262 63.100 0.001 0.000 0.767 385 P CB 0.480 32.181 31.700 0.002 0.000 0.785 386 T N 0.046 114.601 114.554 0.002 0.000 2.978 386 T HA 0.056 4.406 4.350 -0.001 0.000 0.248 386 T C 0.969 175.673 174.700 0.007 0.000 1.018 386 T CA 0.328 62.428 62.100 0.000 0.000 1.026 386 T CB 0.206 69.070 68.868 -0.007 0.000 1.032 386 T HN 0.364 nan 8.240 nan 0.000 0.485 387 N N 0.384 119.092 118.700 0.012 0.000 2.196 387 N HA 0.162 4.902 4.740 -0.001 0.000 0.115 387 N C 0.041 175.559 175.510 0.013 0.000 1.544 387 N CA 0.068 53.127 53.050 0.016 0.000 1.134 387 N CB 1.070 39.571 38.487 0.023 0.000 1.116 387 N HN -0.019 nan 8.380 nan 0.000 0.315 388 D N -1.515 118.894 120.400 0.015 0.000 2.116 388 D HA 0.170 4.809 4.640 -0.001 0.000 0.347 388 D C -0.310 175.998 176.300 0.014 0.000 1.045 388 D CA 0.318 54.325 54.000 0.013 0.000 0.885 388 D CB 1.135 41.942 40.800 0.012 0.000 1.654 388 D HN 0.122 nan 8.370 nan 0.000 0.533 389 K N 0.748 121.159 120.400 0.018 0.000 2.664 389 K HA 0.159 4.479 4.320 -0.001 0.000 0.151 389 K C -0.518 176.098 176.600 0.027 0.000 1.259 389 K CA -0.078 56.221 56.287 0.020 0.000 1.140 389 K CB 0.920 33.430 32.500 0.016 0.000 1.054 389 K HN -0.030 nan 8.250 nan 0.000 0.463 390 K N 1.917 122.336 120.400 0.032 0.000 2.144 390 K HA 0.210 4.529 4.320 -0.001 0.000 0.270 390 K C 0.578 177.215 176.600 0.062 0.000 1.005 390 K CA -0.174 56.139 56.287 0.042 0.000 0.932 390 K CB 1.216 33.741 32.500 0.042 0.000 1.021 390 K HN 0.070 nan 8.250 nan 0.000 0.462 391 K N 0.409 120.854 120.400 0.076 0.000 2.583 391 K HA 0.381 4.701 4.320 -0.001 0.000 0.263 391 K C -0.760 175.959 176.600 0.197 0.000 1.038 391 K CA -0.900 55.456 56.287 0.115 0.000 1.031 391 K CB 0.716 33.265 32.500 0.081 0.000 1.399 391 K HN 0.471 nan 8.250 nan 0.000 0.531 392 W N -0.399 120.904 121.300 0.004 0.000 2.820 392 W HA 0.621 5.280 4.660 -0.001 0.000 0.350 392 W C -1.927 174.594 176.519 0.005 0.000 1.116 392 W CA -0.763 56.585 57.345 0.006 0.000 1.146 392 W CB 1.894 31.358 29.460 0.007 0.000 1.433 392 W HN 0.726 nan 8.180 nan 0.000 0.561 393 A N 4.564 126.990 122.820 -0.655 0.000 2.343 393 A HA 0.605 4.925 4.320 -0.001 0.000 0.308 393 A C -0.975 175.821 177.584 -1.313 0.000 1.092 393 A CA -0.933 50.649 52.037 -0.758 0.000 0.751 393 A CB 1.151 19.966 19.000 -0.310 0.000 1.203 393 A HN 0.651 nan 8.150 nan 0.000 0.452 394 R N 2.970 122.762 120.500 -1.180 0.000 2.267 394 R HA 0.377 4.717 4.340 -0.001 0.000 0.319 394 R C -2.577 173.487 176.300 -0.392 0.000 1.067 394 R CA -1.408 54.032 56.100 -1.099 0.000 0.936 394 R CB 0.444 30.273 30.300 -0.784 0.000 1.006 394 R HN 0.432 nan 8.270 nan 0.000 0.452 395 P HA 0.209 nan 4.420 nan 0.000 0.276 395 P C -2.489 174.816 177.300 0.009 0.000 1.230 395 P CA -1.376 61.724 63.100 -0.002 0.000 0.776 395 P CB 0.270 32.040 31.700 0.116 0.000 0.888 396 P HA -0.076 nan 4.420 nan 0.000 0.264 396 P C -0.083 177.246 177.300 0.048 0.000 1.156 396 P CA 0.892 64.001 63.100 0.013 0.000 0.756 396 P CB 0.187 31.892 31.700 0.009 0.000 0.764 397 I N 2.287 122.892 120.570 0.058 0.000 2.428 397 I HA 0.128 4.297 4.170 -0.001 0.000 0.289 397 I C 0.516 176.698 176.117 0.109 0.000 1.019 397 I CA 0.387 61.738 61.300 0.084 0.000 1.351 397 I CB 0.763 38.813 38.000 0.083 0.000 1.412 397 I HN 0.323 nan 8.210 nan 0.000 0.513 398 S N 7.003 122.770 115.700 0.112 0.000 2.500 398 S HA 0.706 5.176 4.470 -0.001 0.000 0.301 398 S C -0.596 174.077 174.600 0.122 0.000 1.092 398 S CA -0.998 57.279 58.200 0.129 0.000 1.030 398 S CB 1.986 65.235 63.200 0.082 0.000 1.031 398 S HN 0.476 nan 8.310 nan 0.000 0.483 399 M N 2.740 122.429 119.600 0.150 0.000 2.508 399 M HA 0.476 4.956 4.480 -0.001 0.000 0.327 399 M C -1.100 175.111 176.300 -0.148 0.000 1.160 399 M CA -0.575 54.724 55.300 -0.003 0.000 0.980 399 M CB 1.906 34.427 32.600 -0.132 0.000 1.693 399 M HN 0.691 nan 8.290 nan 0.000 0.452 400 N N 2.930 121.520 118.700 -0.183 0.000 2.296 400 N HA 0.708 5.447 4.740 -0.001 0.000 0.294 400 N C -1.724 173.619 175.510 -0.277 0.000 1.033 400 N CA -0.017 52.843 53.050 -0.317 0.000 0.839 400 N CB 1.905 40.278 38.487 -0.191 0.000 1.395 400 N HN 0.544 nan 8.380 nan 0.000 0.479 401 F N -0.883 118.880 119.950 -0.311 0.000 2.741 401 F HA 0.602 5.128 4.527 -0.001 0.000 0.313 401 F C -0.931 174.778 175.800 -0.151 0.000 1.153 401 F CA -0.981 56.825 58.000 -0.323 0.000 0.931 401 F CB 1.409 39.979 39.000 -0.718 0.000 1.335 401 F HN 0.138 nan 8.300 nan 0.000 0.460 402 E N 1.152 121.510 120.200 0.263 0.000 2.246 402 E HA 0.603 4.952 4.350 -0.001 0.000 0.266 402 E C -1.810 175.000 176.600 0.350 0.000 0.880 402 E CA -1.089 55.466 56.400 0.258 0.000 0.762 402 E CB 2.987 32.763 29.700 0.127 0.000 1.180 402 E HN 0.735 nan 8.360 nan 0.000 0.416 403 V N 3.296 123.431 119.914 0.368 0.000 2.841 403 V HA 0.472 4.592 4.120 -0.001 0.000 0.310 403 V C -2.611 173.655 176.094 0.287 0.000 1.090 403 V CA -2.287 60.225 62.300 0.354 0.000 0.930 403 V CB 2.246 34.304 31.823 0.392 0.000 1.014 403 V HN 0.505 nan 8.190 nan 0.000 0.425 404 P HA 0.137 nan 4.420 nan 0.000 0.249 404 P C -0.063 177.360 177.300 0.204 0.000 1.241 404 P CA 0.345 63.564 63.100 0.199 0.000 0.781 404 P CB -0.180 31.594 31.700 0.123 0.000 1.088 405 F N 1.252 121.287 119.950 0.141 0.000 2.390 405 F HA 0.411 4.938 4.527 -0.001 0.000 0.307 405 F C 0.984 176.870 175.800 0.143 0.000 1.227 405 F CA -0.921 57.136 58.000 0.096 0.000 1.179 405 F CB 0.413 39.439 39.000 0.043 0.000 1.280 405 F HN -0.209 nan 8.300 nan 0.000 0.548 406 A N 3.409 126.606 122.820 0.627 0.000 2.937 406 A HA 0.425 4.744 4.320 -0.001 0.000 0.338 406 A C -1.957 175.795 177.584 0.280 0.000 1.273 406 A CA -1.296 51.009 52.037 0.447 0.000 0.937 406 A CB -0.513 18.793 19.000 0.510 0.000 1.133 406 A HN 0.493 nan 8.150 nan 0.000 0.491 407 P HA -0.304 nan 4.420 nan 0.000 0.221 407 P C 1.784 179.089 177.300 0.009 0.000 1.151 407 P CA 2.323 65.437 63.100 0.023 0.000 0.843 407 P CB 0.201 31.952 31.700 0.085 0.000 0.778 408 S N -2.238 113.526 115.700 0.105 0.000 2.414 408 S HA 0.144 4.613 4.470 -0.001 0.000 0.227 408 S C 1.593 176.237 174.600 0.073 0.000 1.022 408 S CA 0.727 58.994 58.200 0.112 0.000 0.958 408 S CB -1.211 62.118 63.200 0.216 0.000 0.797 408 S HN 0.299 nan 8.310 nan 0.000 0.493 409 G N 0.892 109.752 108.800 0.100 0.000 2.203 409 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.231 409 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.231 409 G C -0.438 174.535 174.900 0.122 0.000 1.058 409 G CA 0.124 45.285 45.100 0.102 0.000 0.781 409 G HN 0.654 nan 8.290 nan 0.000 0.496 410 L N -0.232 121.101 121.223 0.182 0.000 2.379 410 L HA 0.923 5.263 4.340 -0.001 0.000 0.269 410 L C 0.215 177.247 176.870 0.270 0.000 1.084 410 L CA -0.368 54.578 54.840 0.177 0.000 0.802 410 L CB 1.108 43.267 42.059 0.166 0.000 1.175 410 L HN 0.217 nan 8.230 nan 0.000 0.448 411 K N 2.285 122.824 120.400 0.231 0.000 2.542 411 K HA 0.437 4.757 4.320 -0.001 0.000 0.259 411 K C -1.636 175.108 176.600 0.240 0.000 0.932 411 K CA -0.842 55.635 56.287 0.317 0.000 0.820 411 K CB 2.269 34.812 32.500 0.071 0.000 1.345 411 K HN 0.313 nan 8.250 nan 0.000 0.432 412 V N 4.264 124.363 119.914 0.308 0.000 2.479 412 V HA 0.081 4.200 4.120 -0.001 0.000 0.281 412 V C 1.520 177.661 176.094 0.078 0.000 1.031 412 V CA 0.313 62.699 62.300 0.143 0.000 1.038 412 V CB 0.903 32.852 31.823 0.209 0.000 0.981 412 V HN 0.725 nan 8.190 nan 0.000 0.478 413 R N 4.368 124.864 120.500 -0.007 0.000 2.052 413 R HA 0.066 4.406 4.340 -0.001 0.000 0.224 413 R C 0.138 176.517 176.300 0.132 0.000 1.149 413 R CA 1.042 57.167 56.100 0.042 0.000 0.962 413 R CB 0.300 30.604 30.300 0.007 0.000 0.856 413 R HN 0.793 nan 8.270 nan 0.000 0.433 414 Y N -1.990 118.206 120.300 -0.173 0.000 2.581 414 Y HA 0.539 5.089 4.550 -0.001 0.000 0.337 414 Y C -1.685 174.189 175.900 -0.043 0.000 1.108 414 Y CA -1.555 56.497 58.100 -0.080 0.000 1.033 414 Y CB 1.321 39.747 38.460 -0.057 0.000 1.318 414 Y HN -0.114 nan 8.280 nan 0.000 0.459 415 L N 4.804 125.927 121.223 -0.168 0.000 2.489 415 L HA 0.460 4.799 4.340 -0.001 0.000 0.257 415 L C -1.371 175.442 176.870 -0.094 0.000 1.215 415 L CA -1.166 53.595 54.840 -0.132 0.000 0.915 415 L CB 0.751 42.884 42.059 0.123 0.000 1.146 415 L HN 0.641 nan 8.230 nan 0.000 0.494 416 K N 2.231 122.505 120.400 -0.209 0.000 2.350 416 K HA 0.393 4.712 4.320 -0.001 0.000 0.279 416 K C -0.269 176.318 176.600 -0.022 0.000 1.027 416 K CA -0.168 56.102 56.287 -0.027 0.000 0.969 416 K CB 1.898 34.416 32.500 0.030 0.000 0.954 416 K HN 0.342 nan 8.250 nan 0.000 0.474 417 V N 4.791 124.730 119.914 0.042 0.000 2.647 417 V HA 0.077 4.197 4.120 -0.001 0.000 0.305 417 V C -0.581 175.515 176.094 0.003 0.000 1.162 417 V CA -0.646 61.668 62.300 0.022 0.000 1.248 417 V CB -0.498 31.355 31.823 0.049 0.000 1.508 417 V HN 0.541 nan 8.190 nan 0.000 0.647 418 F N 2.772 122.660 119.950 -0.103 0.000 2.472 418 F HA 0.562 5.088 4.527 -0.001 0.000 0.364 418 F C 0.418 176.129 175.800 -0.150 0.000 1.090 418 F CA -0.351 57.572 58.000 -0.128 0.000 1.188 418 F CB 0.863 39.817 39.000 -0.076 0.000 1.105 418 F HN 0.370 nan 8.300 nan 0.000 0.536 419 E N 9.324 128.879 120.200 -1.075 0.000 2.102 419 E HA 0.370 4.720 4.350 -0.001 0.000 0.263 419 E C -2.286 173.648 176.600 -1.109 0.000 0.894 419 E CA -2.453 53.408 56.400 -0.898 0.000 0.746 419 E CB 1.307 30.639 29.700 -0.613 0.000 1.129 419 E HN 0.326 nan 8.360 nan 0.000 0.416 420 P HA -0.087 nan 4.420 nan 0.000 0.218 420 P C 0.500 177.684 177.300 -0.194 0.000 1.152 420 P CA 0.921 63.751 63.100 -0.450 0.000 0.826 420 P CB 0.517 32.178 31.700 -0.065 0.000 0.790 421 K N -0.169 120.140 120.400 -0.152 0.000 1.964 421 K HA -0.022 4.298 4.320 -0.001 0.000 0.218 421 K C 1.294 177.873 176.600 -0.035 0.000 1.043 421 K CA 0.669 56.920 56.287 -0.059 0.000 0.966 421 K CB -0.931 31.549 32.500 -0.033 0.000 0.739 421 K HN 0.070 nan 8.250 nan 0.000 0.443 422 L N 2.311 123.530 121.223 -0.007 0.000 2.479 422 L HA -0.098 4.241 4.340 -0.001 0.000 0.270 422 L C 1.683 178.579 176.870 0.042 0.000 1.236 422 L CA -0.462 54.421 54.840 0.072 0.000 0.823 422 L CB 0.205 42.397 42.059 0.221 0.000 1.098 422 L HN 0.419 nan 8.230 nan 0.000 0.500 423 N N 1.345 120.104 118.700 0.099 0.000 2.084 423 N HA -0.226 4.514 4.740 -0.001 0.000 0.190 423 N C 0.504 176.066 175.510 0.086 0.000 1.030 423 N CA 1.110 54.209 53.050 0.083 0.000 0.849 423 N CB -0.986 37.558 38.487 0.094 0.000 1.012 423 N HN 0.597 nan 8.380 nan 0.000 0.423 424 Y N 1.619 121.916 120.300 -0.006 0.000 2.788 424 Y HA 0.254 4.803 4.550 -0.001 0.000 0.341 424 Y C 0.529 176.432 175.900 0.006 0.000 1.258 424 Y CA -0.504 57.606 58.100 0.018 0.000 1.503 424 Y CB 0.419 38.894 38.460 0.026 0.000 1.325 424 Y HN 0.297 nan 8.280 nan 0.000 0.614 425 S N 1.070 116.721 115.700 -0.083 0.000 2.840 425 S HA 0.195 4.664 4.470 -0.001 0.000 0.307 425 S C 0.408 175.056 174.600 0.079 0.000 1.180 425 S CA -0.296 57.832 58.200 -0.122 0.000 0.846 425 S CB 1.131 64.391 63.200 0.100 0.000 1.233 425 S HN 0.864 nan 8.310 nan 0.000 0.548 426 D N 0.521 120.986 120.400 0.108 0.000 2.565 426 D HA -0.303 4.337 4.640 -0.001 0.000 0.189 426 D C 1.405 177.825 176.300 0.200 0.000 1.052 426 D CA 2.338 56.429 54.000 0.151 0.000 0.889 426 D CB -0.510 40.387 40.800 0.162 0.000 0.911 426 D HN 0.733 nan 8.370 nan 0.000 0.464 427 H N 0.371 119.505 119.070 0.107 0.000 2.543 427 H HA -0.021 4.535 4.556 -0.001 0.000 0.286 427 H C 0.894 176.292 175.328 0.117 0.000 1.037 427 H CA 1.213 57.321 56.048 0.101 0.000 1.250 427 H CB 0.108 29.920 29.762 0.085 0.000 1.373 427 H HN 0.245 nan 8.280 nan 0.000 0.580 428 D N -0.302 120.226 120.400 0.213 0.000 2.340 428 D HA 0.038 4.678 4.640 -0.001 0.000 0.217 428 D C -0.372 176.007 176.300 0.133 0.000 1.081 428 D CA 0.192 54.301 54.000 0.183 0.000 0.842 428 D CB 0.985 41.946 40.800 0.268 0.000 0.934 428 D HN 0.075 nan 8.370 nan 0.000 0.511 429 V N 2.293 122.280 119.914 0.120 0.000 2.357 429 V HA 0.267 4.386 4.120 -0.001 0.000 0.284 429 V C 0.470 176.609 176.094 0.075 0.000 1.018 429 V CA -0.772 61.595 62.300 0.112 0.000 0.841 429 V CB 1.888 33.801 31.823 0.151 0.000 0.991 429 V HN -0.037 nan 8.190 nan 0.000 0.437 430 I N 5.547 126.150 120.570 0.056 0.000 2.581 430 I HA 0.149 4.318 4.170 -0.001 0.000 0.285 430 I C 0.420 176.588 176.117 0.083 0.000 1.129 430 I CA 0.525 61.867 61.300 0.070 0.000 1.397 430 I CB 0.137 38.136 38.000 -0.001 0.000 1.399 430 I HN 0.570 nan 8.210 nan 0.000 0.537 431 K N 6.521 127.035 120.400 0.191 0.000 2.535 431 K HA 0.371 4.690 4.320 -0.001 0.000 0.253 431 K C -1.537 175.253 176.600 0.317 0.000 0.953 431 K CA -0.699 55.705 56.287 0.195 0.000 0.863 431 K CB 1.615 34.203 32.500 0.147 0.000 1.111 431 K HN 0.299 nan 8.250 nan 0.000 0.431 432 W N 1.801 122.979 121.300 -0.203 0.000 2.578 432 W HA 0.518 5.178 4.660 -0.001 0.000 0.346 432 W C -0.392 176.073 176.519 -0.091 0.000 1.075 432 W CA -0.846 56.356 57.345 -0.239 0.000 1.233 432 W CB 1.462 30.587 29.460 -0.559 0.000 1.358 432 W HN 0.095 nan 8.180 nan 0.000 0.574 433 V N 2.795 122.787 119.914 0.130 0.000 2.638 433 V HA 0.572 4.691 4.120 -0.001 0.000 0.306 433 V C -0.388 175.762 176.094 0.094 0.000 1.052 433 V CA -1.342 61.022 62.300 0.107 0.000 0.885 433 V CB 1.778 33.692 31.823 0.152 0.000 0.999 433 V HN 0.514 nan 8.190 nan 0.000 0.424 434 R N 2.312 122.811 120.500 -0.001 0.000 2.803 434 R HA 0.668 5.007 4.340 -0.001 0.000 0.276 434 R C -1.970 174.238 176.300 -0.154 0.000 0.978 434 R CA -0.684 55.439 56.100 0.039 0.000 0.939 434 R CB 1.882 32.230 30.300 0.080 0.000 1.179 434 R HN 0.669 nan 8.270 nan 0.000 0.472 435 Y N 3.986 124.334 120.300 0.081 0.000 2.526 435 Y HA 0.403 4.953 4.550 -0.001 0.000 0.328 435 Y C -0.590 175.376 175.900 0.110 0.000 0.995 435 Y CA -0.559 57.602 58.100 0.102 0.000 1.304 435 Y CB 1.076 39.594 38.460 0.097 0.000 1.096 435 Y HN 0.316 nan 8.280 nan 0.000 0.499 436 I N 1.302 121.976 120.570 0.174 0.000 2.474 436 I HA 0.716 4.886 4.170 -0.001 0.000 0.294 436 I C 0.529 176.743 176.117 0.161 0.000 1.005 436 I CA -0.991 60.402 61.300 0.155 0.000 1.113 436 I CB 2.196 40.254 38.000 0.096 0.000 1.289 436 I HN 0.700 nan 8.210 nan 0.000 0.436 437 G N 4.117 113.034 108.800 0.196 0.000 3.749 437 G HA2 0.602 4.561 3.960 -0.001 0.000 0.339 437 G HA3 0.602 4.561 3.960 -0.001 0.000 0.339 437 G C 0.059 175.112 174.900 0.256 0.000 1.513 437 G CA -0.379 44.858 45.100 0.229 0.000 1.035 437 G HN 0.798 nan 8.290 nan 0.000 0.480 438 R N 0.322 120.883 120.500 0.102 0.000 2.652 438 R HA 0.739 5.079 4.340 -0.001 0.000 0.271 438 R C 1.410 177.513 176.300 -0.329 0.000 1.129 438 R CA 0.437 56.493 56.100 -0.073 0.000 1.200 438 R CB 0.178 30.415 30.300 -0.104 0.000 1.146 438 R HN 0.508 nan 8.270 nan 0.000 0.581 439 S N -1.593 113.660 115.700 -0.745 0.000 2.269 439 S HA 0.427 4.897 4.470 -0.001 0.000 0.167 439 S C 1.621 175.966 174.600 -0.425 0.000 1.319 439 S CA 2.442 59.974 58.200 -1.114 0.000 2.086 439 S CB -0.436 62.074 63.200 -1.151 0.000 0.582 439 S HN 1.965 nan 8.310 nan 0.000 0.360 440 G N 0.296 108.919 108.800 -0.295 0.000 3.141 440 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.205 440 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.205 440 G C -0.197 174.648 174.900 -0.092 0.000 1.924 440 G CA 0.024 45.030 45.100 -0.157 0.000 1.573 440 G HN 0.701 nan 8.290 nan 0.000 0.591 441 I N 0.000 120.549 120.570 -0.036 0.000 2.599 441 I HA 0.477 4.646 4.170 -0.001 0.000 0.285 441 I C -1.759 174.397 176.117 0.065 0.000 1.168 441 I CA -0.504 60.796 61.300 0.001 0.000 1.060 441 I CB 2.225 40.206 38.000 -0.031 0.000 1.249 441 I HN 0.393 nan 8.210 nan 0.000 0.442 442 Y N 5.599 125.877 120.300 -0.036 0.000 2.379 442 Y HA 0.383 4.932 4.550 -0.001 0.000 0.342 442 Y C -0.828 175.087 175.900 0.024 0.000 1.126 442 Y CA -0.366 57.741 58.100 0.011 0.000 1.310 442 Y CB 1.238 39.728 38.460 0.050 0.000 1.115 442 Y HN 0.456 nan 8.280 nan 0.000 0.505 443 E N 2.862 123.021 120.200 -0.068 0.000 2.238 443 E HA 0.834 5.183 4.350 -0.001 0.000 0.267 443 E C -0.990 175.598 176.600 -0.020 0.000 0.887 443 E CA -0.834 55.562 56.400 -0.006 0.000 0.769 443 E CB 2.573 32.257 29.700 -0.027 0.000 1.187 443 E HN 0.478 nan 8.360 nan 0.000 0.416 444 T N 0.002 114.572 114.554 0.027 0.000 2.868 444 T HA 0.511 4.861 4.350 -0.001 0.000 0.321 444 T C -0.427 174.283 174.700 0.017 0.000 1.853 444 T CA -0.075 62.029 62.100 0.006 0.000 1.020 444 T CB 1.154 70.012 68.868 -0.017 0.000 1.902 444 T HN 0.536 nan 8.240 nan 0.000 0.528 445 R N -1.023 119.473 120.500 -0.007 0.000 2.170 445 R HA 0.599 4.939 4.340 -0.001 0.000 0.153 445 R C 1.015 177.287 176.300 -0.046 0.000 0.724 445 R CA 1.477 57.569 56.100 -0.013 0.000 1.379 445 R CB -1.398 28.899 30.300 -0.004 0.000 1.439 445 R HN 2.522 nan 8.270 nan 0.000 0.456 446 C N 0.000 119.268 119.300 -0.053 0.000 2.653 446 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 446 C CA 0.000 58.977 59.018 -0.069 0.000 1.963 446 C CB 0.000 27.705 27.740 -0.059 0.000 2.134 446 C HN 0.000 nan 8.230 nan 0.000 0.568