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 2d5h_1_B DATA FIRST_RESID 6 DATA SEQUENCE FNEcQLNNLN ALEPDHRVES EGGLIETWNS QHPELQcAGV TVSKRTLNRN DATA SEQUENCE GLHLPSYSPY PQMIIVVQGK GAIGFAFPGc PETFXXXXXX XXXXXXXXXX DATA SEQUENCE XXQDSHQKIR HFNEGDVLVI PPGVPYWTYN TGDEPVVAIS LLDTSNFNNQ DATA SEQUENCE LDQNPRVFYL AGNPDIEHPE TMQXXXXXXX XXXXXXXXXX XXXXEGGSVL DATA SEQUENCE SGFSKHFLAQ SFNTNEDTAE KLRSPDDERK QIVTVEGGLS VISXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX IcTMKLHENI ARPSRADFYN PKAGRISTLN DATA SEQUENCE SLTLPALRQF GLSAQYVVLY RNGIYSPHWN LNANSVIYVT RGKGRVRVVN DATA SEQUENCE XQGNAVFDGE LRRGQLLVVP QNFVVAEQGG EQGLEYVVFK THHNAVSSYI DATA SEQUENCE KDVFRAIPSE VLSNSYNLGQ SQVRQLKYQG NSGPLVNP 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.811 175.800 0.018 0.000 0.967 6 F CA 0.000 58.010 58.000 0.016 0.000 1.383 6 F CB 0.000 39.010 39.000 0.016 0.000 1.145 7 N N 2.100 120.865 118.700 0.108 0.000 2.475 7 N HA 0.301 5.041 4.740 -0.000 0.000 0.267 7 N C 0.067 175.625 175.510 0.080 0.000 1.169 7 N CA -0.299 52.776 53.050 0.042 0.000 0.947 7 N CB 1.113 39.635 38.487 0.059 0.000 1.061 7 N HN 0.808 nan 8.380 nan 0.000 0.466 8 E N 0.458 120.669 120.200 0.018 0.000 2.473 8 E HA 0.117 4.467 4.350 -0.000 0.000 0.204 8 E C 0.126 176.749 176.600 0.039 0.000 0.994 8 E CA 0.150 56.581 56.400 0.052 0.000 0.945 8 E CB 0.325 30.026 29.700 0.003 0.000 0.990 8 E HN 0.567 nan 8.360 nan 0.000 0.493 9 c N 0.602 119.220 118.600 0.030 0.000 3.183 9 c HA 0.163 4.733 4.570 -0.000 0.000 0.285 9 c C 1.153 175.296 174.090 0.089 0.000 1.313 9 c CA -0.217 56.127 56.329 0.026 0.000 1.711 9 c CB -0.208 42.301 42.510 -0.001 0.000 2.135 9 c HN 0.321 nan 8.230 nan 0.000 0.651 10 Q N 1.267 121.122 119.800 0.093 0.000 2.600 10 Q HA 0.203 4.542 4.340 -0.000 0.000 0.276 10 Q C -0.407 175.662 176.000 0.115 0.000 1.006 10 Q CA 0.170 56.039 55.803 0.111 0.000 0.942 10 Q CB -0.115 28.672 28.738 0.081 0.000 1.383 10 Q HN 0.667 nan 8.270 nan 0.000 0.414 11 L N 0.630 121.931 121.223 0.131 0.000 2.477 11 L HA -0.022 4.318 4.340 -0.000 0.000 0.272 11 L C 1.166 178.119 176.870 0.138 0.000 1.157 11 L CA 0.054 54.967 54.840 0.122 0.000 0.889 11 L CB 0.106 42.227 42.059 0.104 0.000 1.158 11 L HN 0.407 nan 8.230 nan 0.000 0.473 12 N N 2.516 121.279 118.700 0.105 0.000 2.047 12 N HA -0.117 4.623 4.740 -0.000 0.000 0.193 12 N C -0.083 175.487 175.510 0.100 0.000 1.055 12 N CA 1.164 54.267 53.050 0.088 0.000 0.847 12 N CB 0.039 38.565 38.487 0.066 0.000 1.038 12 N HN 0.702 nan 8.380 nan 0.000 0.427 13 N N 0.337 119.096 118.700 0.099 0.000 2.354 13 N HA 0.409 5.149 4.740 -0.000 0.000 0.287 13 N C -1.729 173.866 175.510 0.142 0.000 1.016 13 N CA -0.559 52.556 53.050 0.109 0.000 0.871 13 N CB 1.407 39.938 38.487 0.073 0.000 1.299 13 N HN -0.063 nan 8.380 nan 0.000 0.482 14 L N 1.624 122.970 121.223 0.204 0.000 2.325 14 L HA 0.491 4.831 4.340 -0.000 0.000 0.279 14 L C 0.405 177.506 176.870 0.385 0.000 1.054 14 L CA -0.273 54.704 54.840 0.229 0.000 0.804 14 L CB 0.794 42.965 42.059 0.188 0.000 1.200 14 L HN 0.704 nan 8.230 nan 0.000 0.436 15 N N 0.348 119.210 118.700 0.271 0.000 2.815 15 N HA 0.779 5.519 4.740 -0.000 0.000 0.315 15 N C -1.109 174.540 175.510 0.233 0.000 1.320 15 N CA -1.041 52.199 53.050 0.317 0.000 0.846 15 N CB 1.279 39.861 38.487 0.158 0.000 1.344 15 N HN 0.609 nan 8.380 nan 0.000 0.593 16 A N 1.357 124.328 122.820 0.253 0.000 2.366 16 A HA 0.359 4.679 4.320 -0.000 0.000 0.322 16 A C -0.002 177.631 177.584 0.080 0.000 1.397 16 A CA -0.485 51.624 52.037 0.121 0.000 0.984 16 A CB -0.556 18.563 19.000 0.199 0.000 1.149 16 A HN 0.502 nan 8.150 nan 0.000 0.540 17 L N 2.661 123.885 121.223 0.002 0.000 2.525 17 L HA 0.145 4.485 4.340 -0.000 0.000 0.278 17 L C 0.724 177.894 176.870 0.499 0.000 1.218 17 L CA 0.404 55.286 54.840 0.071 0.000 0.878 17 L CB 0.299 42.276 42.059 -0.138 0.000 1.127 17 L HN 0.826 nan 8.230 nan 0.000 0.492 18 E N 3.529 124.014 120.200 0.476 0.000 2.222 18 E HA 0.435 4.785 4.350 -0.000 0.000 0.267 18 E C -2.690 173.864 176.600 -0.077 0.000 0.884 18 E CA -2.704 53.903 56.400 0.345 0.000 0.764 18 E CB 1.467 31.261 29.700 0.157 0.000 1.169 18 E HN 0.245 nan 8.360 nan 0.000 0.413 19 P HA -0.039 nan 4.420 nan 0.000 0.254 19 P C -0.907 176.200 177.300 -0.322 0.000 1.186 19 P CA 0.292 62.854 63.100 -0.896 0.000 0.868 19 P CB 0.035 31.226 31.700 -0.848 0.000 0.856 20 D N 2.096 122.403 120.400 -0.156 0.000 3.072 20 D HA 0.182 4.822 4.640 -0.000 0.000 0.250 20 D C -0.054 176.287 176.300 0.067 0.000 1.304 20 D CA -0.250 53.752 54.000 0.003 0.000 0.861 20 D CB -0.501 40.367 40.800 0.112 0.000 1.062 20 D HN 0.372 nan 8.370 nan 0.000 0.481 21 H N -0.411 118.577 119.070 -0.136 0.000 2.929 21 H HA 0.345 4.901 4.556 -0.000 0.000 0.268 21 H C -1.514 173.729 175.328 -0.142 0.000 1.333 21 H CA -0.867 55.110 56.048 -0.118 0.000 1.422 21 H CB 1.004 30.700 29.762 -0.110 0.000 1.897 21 H HN 0.177 nan 8.280 nan 0.000 0.491 22 R N 2.271 122.286 120.500 -0.809 0.000 2.594 22 R HA 0.613 4.953 4.340 -0.000 0.000 0.265 22 R C -2.084 173.911 176.300 -0.508 0.000 1.070 22 R CA -1.052 54.760 56.100 -0.481 0.000 0.909 22 R CB 1.268 31.395 30.300 -0.287 0.000 1.243 22 R HN 0.213 nan 8.270 nan 0.000 0.455 23 V N 2.849 122.607 119.914 -0.260 0.000 2.293 23 V HA 0.177 4.297 4.120 -0.000 0.000 0.275 23 V C -0.006 176.019 176.094 -0.115 0.000 1.021 23 V CA -0.765 61.443 62.300 -0.154 0.000 0.815 23 V CB 1.207 32.998 31.823 -0.052 0.000 1.025 23 V HN 0.651 nan 8.190 nan 0.000 0.448 24 E N 2.563 122.697 120.200 -0.110 0.000 2.415 24 E HA 0.160 4.510 4.350 -0.000 0.000 0.260 24 E C 0.084 176.643 176.600 -0.068 0.000 1.016 24 E CA 0.223 56.573 56.400 -0.083 0.000 0.924 24 E CB 1.356 31.012 29.700 -0.073 0.000 0.961 24 E HN 0.557 nan 8.360 nan 0.000 0.459 25 S N 2.010 117.672 115.700 -0.063 0.000 2.513 25 S HA 0.085 4.555 4.470 -0.000 0.000 0.299 25 S C 1.006 175.581 174.600 -0.042 0.000 1.087 25 S CA -0.715 57.451 58.200 -0.056 0.000 1.012 25 S CB 1.524 64.685 63.200 -0.065 0.000 1.044 25 S HN 0.605 nan 8.310 nan 0.000 0.485 26 E N 3.306 123.485 120.200 -0.036 0.000 2.108 26 E HA -0.204 4.146 4.350 -0.000 0.000 0.203 26 E C 1.160 177.751 176.600 -0.015 0.000 1.022 26 E CA 1.907 58.293 56.400 -0.024 0.000 0.823 26 E CB -0.449 29.238 29.700 -0.021 0.000 0.744 26 E HN 0.774 nan 8.360 nan 0.000 0.456 27 G N -0.839 107.955 108.800 -0.009 0.000 3.575 27 G HA2 0.489 4.449 3.960 -0.000 0.000 0.273 27 G HA3 0.489 4.449 3.960 -0.000 0.000 0.273 27 G C 0.035 174.933 174.900 -0.003 0.000 1.053 27 G CA 0.190 45.293 45.100 0.006 0.000 0.803 27 G HN 0.531 nan 8.290 nan 0.000 0.528 28 G N -0.751 108.035 108.800 -0.023 0.000 2.348 28 G HA2 0.510 4.470 3.960 -0.000 0.000 0.296 28 G HA3 0.510 4.470 3.960 -0.000 0.000 0.296 28 G C -2.437 172.431 174.900 -0.054 0.000 1.258 28 G CA -0.511 44.567 45.100 -0.036 0.000 0.868 28 G HN 0.715 nan 8.290 nan 0.000 0.488 29 L N -0.601 120.583 121.223 -0.066 0.000 2.506 29 L HA 0.869 5.209 4.340 -0.000 0.000 0.257 29 L C -1.500 175.317 176.870 -0.088 0.000 0.964 29 L CA -0.751 54.043 54.840 -0.077 0.000 0.836 29 L CB 2.054 44.072 42.059 -0.068 0.000 1.384 29 L HN 0.605 nan 8.230 nan 0.000 0.410 30 I N 2.701 123.215 120.570 -0.094 0.000 2.512 30 I HA 0.449 4.619 4.170 -0.000 0.000 0.287 30 I C -0.779 175.280 176.117 -0.096 0.000 1.069 30 I CA -0.485 60.766 61.300 -0.081 0.000 1.056 30 I CB 2.106 40.072 38.000 -0.057 0.000 1.229 30 I HN 0.589 nan 8.210 nan 0.000 0.429 31 E N 3.699 123.838 120.200 -0.102 0.000 2.221 31 E HA 0.701 5.051 4.350 -0.000 0.000 0.268 31 E C -0.891 175.623 176.600 -0.142 0.000 0.933 31 E CA -0.750 55.553 56.400 -0.162 0.000 0.809 31 E CB 2.546 32.105 29.700 -0.235 0.000 1.190 31 E HN 0.642 nan 8.360 nan 0.000 0.406 32 T N -1.668 112.784 114.554 -0.170 0.000 2.993 32 T HA 0.297 4.647 4.350 -0.000 0.000 0.312 32 T C -1.099 173.566 174.700 -0.057 0.000 1.115 32 T CA -0.892 61.155 62.100 -0.089 0.000 1.027 32 T CB 0.560 69.286 68.868 -0.237 0.000 1.116 32 T HN 0.365 nan 8.240 nan 0.000 0.464 33 W N 3.367 124.713 121.300 0.075 0.000 2.388 33 W HA 0.286 4.946 4.660 -0.000 0.000 0.308 33 W C 0.955 177.571 176.519 0.161 0.000 1.263 33 W CA -0.587 56.839 57.345 0.136 0.000 1.286 33 W CB 0.447 29.985 29.460 0.129 0.000 1.294 33 W HN 0.869 nan 8.180 nan 0.000 0.493 34 N N 1.390 120.291 118.700 0.334 0.000 2.225 34 N HA -0.142 4.598 4.740 -0.000 0.000 0.257 34 N C 1.067 176.695 175.510 0.196 0.000 1.252 34 N CA 0.554 53.700 53.050 0.160 0.000 0.833 34 N CB 0.721 39.178 38.487 -0.049 0.000 1.068 34 N HN 0.313 nan 8.380 nan 0.000 0.468 35 S N 2.211 117.988 115.700 0.128 0.000 2.743 35 S HA 0.053 4.523 4.470 -0.000 0.000 0.230 35 S C 0.680 175.312 174.600 0.054 0.000 0.950 35 S CA -0.053 58.215 58.200 0.113 0.000 0.976 35 S CB 0.367 63.627 63.200 0.099 0.000 0.779 35 S HN 0.696 nan 8.310 nan 0.000 0.487 36 Q N 0.027 119.819 119.800 -0.014 0.000 2.246 36 Q HA 0.179 4.519 4.340 -0.000 0.000 0.222 36 Q C -0.447 175.531 176.000 -0.037 0.000 0.851 36 Q CA -0.227 55.551 55.803 -0.042 0.000 0.945 36 Q CB 0.323 29.006 28.738 -0.091 0.000 1.122 36 Q HN 0.621 nan 8.270 nan 0.000 0.508 37 H N 1.447 120.565 119.070 0.080 0.000 3.004 37 H HA -0.001 4.554 4.556 -0.000 0.000 0.316 37 H C -1.662 173.702 175.328 0.061 0.000 1.014 37 H CA -1.222 54.873 56.048 0.078 0.000 1.454 37 H CB 0.772 30.593 29.762 0.098 0.000 1.472 37 H HN 0.029 nan 8.280 nan 0.000 0.571 38 P HA -0.175 nan 4.420 nan 0.000 0.216 38 P C 1.040 178.396 177.300 0.093 0.000 1.150 38 P CA 1.540 64.713 63.100 0.122 0.000 0.843 38 P CB 0.365 32.134 31.700 0.115 0.000 0.787 39 E N -1.096 119.160 120.200 0.093 0.000 2.106 39 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 39 E C 1.756 178.357 176.600 0.003 0.000 0.984 39 E CA 0.704 57.119 56.400 0.024 0.000 0.806 39 E CB -0.663 29.035 29.700 -0.004 0.000 0.750 39 E HN 0.158 nan 8.360 nan 0.000 0.458 40 L N 1.019 122.275 121.223 0.055 0.000 2.395 40 L HA -0.073 4.267 4.340 -0.000 0.000 0.218 40 L C 1.939 178.828 176.870 0.032 0.000 1.130 40 L CA 1.361 56.224 54.840 0.037 0.000 0.826 40 L CB 0.047 42.169 42.059 0.105 0.000 0.941 40 L HN 0.026 nan 8.230 nan 0.000 0.451 41 Q N -2.346 117.484 119.800 0.051 0.000 2.163 41 Q HA -0.162 4.178 4.340 -0.000 0.000 0.198 41 Q C 2.397 178.405 176.000 0.013 0.000 0.954 41 Q CA 1.390 57.219 55.803 0.043 0.000 0.851 41 Q CB -0.313 28.472 28.738 0.078 0.000 0.928 41 Q HN 0.645 nan 8.270 nan 0.000 0.459 42 c N 0.348 118.947 118.600 -0.001 0.000 2.419 42 c HA 0.077 4.647 4.570 -0.000 0.000 0.283 42 c C 2.394 176.451 174.090 -0.055 0.000 1.373 42 c CA 0.962 57.270 56.329 -0.034 0.000 1.781 42 c CB -0.758 41.716 42.510 -0.061 0.000 1.886 42 c HN 0.507 nan 8.230 nan 0.000 0.520 43 A N -0.721 122.068 122.820 -0.052 0.000 2.147 43 A HA 0.465 4.785 4.320 -0.000 0.000 0.211 43 A C 1.746 179.308 177.584 -0.037 0.000 1.160 43 A CA 1.233 53.239 52.037 -0.052 0.000 0.781 43 A CB -0.858 18.108 19.000 -0.057 0.000 0.842 43 A HN 1.642 nan 8.150 nan 0.000 0.475 44 G N -0.454 108.327 108.800 -0.033 0.000 2.298 44 G HA2 0.027 3.987 3.960 -0.000 0.000 0.287 44 G HA3 0.027 3.987 3.960 -0.000 0.000 0.287 44 G C 0.172 175.029 174.900 -0.072 0.000 1.075 44 G CA 0.893 45.968 45.100 -0.040 0.000 0.960 44 G HN 1.836 nan 8.290 nan 0.000 0.502 45 V N -4.643 115.228 119.914 -0.071 0.000 3.076 45 V HA 1.021 5.141 4.120 -0.000 0.000 0.311 45 V C -0.142 175.912 176.094 -0.066 0.000 1.461 45 V CA 0.113 62.348 62.300 -0.108 0.000 1.029 45 V CB 1.643 33.410 31.823 -0.092 0.000 1.061 45 V HN 1.710 nan 8.190 nan 0.000 0.474 46 T N -0.948 113.572 114.554 -0.058 0.000 3.033 46 T HA 0.571 4.921 4.350 -0.000 0.000 0.362 46 T C -1.892 172.853 174.700 0.076 0.000 1.723 46 T CA 0.027 62.157 62.100 0.049 0.000 1.110 46 T CB 1.430 70.358 68.868 0.099 0.000 1.515 46 T HN 1.343 nan 8.240 nan 0.000 0.484 47 V N 2.855 122.884 119.914 0.192 0.000 2.769 47 V HA 0.853 4.973 4.120 -0.000 0.000 0.312 47 V C -0.123 176.235 176.094 0.439 0.000 1.058 47 V CA -0.715 61.733 62.300 0.248 0.000 0.952 47 V CB 2.223 34.111 31.823 0.110 0.000 1.019 47 V HN 0.968 nan 8.190 nan 0.000 0.445 48 S N 2.304 118.191 115.700 0.311 0.000 2.779 48 S HA 0.374 4.844 4.470 -0.000 0.000 0.293 48 S C -0.586 174.109 174.600 0.159 0.000 1.150 48 S CA -0.689 57.650 58.200 0.230 0.000 1.057 48 S CB 1.024 64.353 63.200 0.216 0.000 1.021 48 S HN 0.716 nan 8.310 nan 0.000 0.485 49 K N 3.400 123.857 120.400 0.095 0.000 2.316 49 K HA 0.325 4.645 4.320 -0.000 0.000 0.289 49 K C -0.486 176.118 176.600 0.007 0.000 1.070 49 K CA -0.244 56.066 56.287 0.039 0.000 0.928 49 K CB 0.435 32.920 32.500 -0.025 0.000 1.039 49 K HN 0.490 nan 8.250 nan 0.000 0.480 50 R N 2.304 122.819 120.500 0.025 0.000 2.562 50 R HA 0.353 4.692 4.340 -0.000 0.000 0.298 50 R C -0.970 175.334 176.300 0.007 0.000 0.961 50 R CA -0.696 55.404 56.100 -0.001 0.000 0.881 50 R CB 2.265 32.572 30.300 0.012 0.000 1.159 50 R HN 0.483 nan 8.270 nan 0.000 0.450 51 T N 3.439 117.982 114.554 -0.019 0.000 2.841 51 T HA 0.406 4.756 4.350 -0.000 0.000 0.285 51 T C -0.592 174.099 174.700 -0.015 0.000 0.991 51 T CA -0.676 61.421 62.100 -0.005 0.000 0.966 51 T CB 0.975 69.837 68.868 -0.011 0.000 0.962 51 T HN 0.237 nan 8.240 nan 0.000 0.438 52 L N 4.148 125.374 121.223 0.004 0.000 2.337 52 L HA 0.409 4.749 4.340 -0.000 0.000 0.269 52 L C 0.726 177.584 176.870 -0.020 0.000 1.018 52 L CA -0.787 54.053 54.840 -0.000 0.000 0.876 52 L CB 0.638 42.715 42.059 0.029 0.000 1.236 52 L HN 0.648 nan 8.230 nan 0.000 0.436 53 N N 2.139 120.827 118.700 -0.020 0.000 2.221 53 N HA 0.052 4.792 4.740 -0.000 0.000 0.239 53 N C 0.428 175.913 175.510 -0.043 0.000 1.328 53 N CA -0.477 52.557 53.050 -0.026 0.000 0.878 53 N CB 0.387 38.863 38.487 -0.018 0.000 1.083 53 N HN 0.473 nan 8.380 nan 0.000 0.471 54 R N 1.294 121.771 120.500 -0.039 0.000 2.537 54 R HA -0.155 4.185 4.340 -0.000 0.000 0.281 54 R C -0.276 176.001 176.300 -0.039 0.000 0.988 54 R CA 0.338 56.408 56.100 -0.050 0.000 1.077 54 R CB -0.159 30.125 30.300 -0.027 0.000 0.932 54 R HN 0.620 nan 8.270 nan 0.000 0.409 55 N N 1.063 119.706 118.700 -0.095 0.000 2.708 55 N HA -0.165 4.575 4.740 -0.000 0.000 0.251 55 N C -0.058 175.522 175.510 0.118 0.000 1.123 55 N CA 1.412 54.459 53.050 -0.005 0.000 0.739 55 N CB -1.225 37.350 38.487 0.147 0.000 1.113 55 N HN 0.804 nan 8.380 nan 0.000 0.561 56 G N 0.397 109.187 108.800 -0.018 0.000 2.442 56 G HA2 0.444 4.404 3.960 -0.000 0.000 0.249 56 G HA3 0.444 4.404 3.960 -0.000 0.000 0.249 56 G C -0.027 175.003 174.900 0.216 0.000 1.263 56 G CA -0.318 44.828 45.100 0.077 0.000 0.846 56 G HN 0.272 nan 8.290 nan 0.000 0.555 57 L N 1.837 123.225 121.223 0.274 0.000 2.438 57 L HA 0.430 4.770 4.340 -0.000 0.000 0.270 57 L C -0.445 176.587 176.870 0.269 0.000 0.972 57 L CA -0.917 54.141 54.840 0.364 0.000 0.831 57 L CB 1.938 44.194 42.059 0.329 0.000 1.273 57 L HN 0.741 nan 8.230 nan 0.000 0.405 58 H N 5.426 124.596 119.070 0.167 0.000 2.668 58 H HA 0.376 4.932 4.556 -0.000 0.000 0.303 58 H C -0.630 174.759 175.328 0.102 0.000 1.074 58 H CA -0.867 55.245 56.048 0.107 0.000 1.406 58 H CB 1.037 30.844 29.762 0.075 0.000 1.442 58 H HN 0.579 nan 8.280 nan 0.000 0.482 59 L N 7.319 128.688 121.223 0.243 0.000 2.456 59 L HA 0.116 4.456 4.340 -0.000 0.000 0.272 59 L C -1.949 174.935 176.870 0.024 0.000 1.189 59 L CA -1.910 52.993 54.840 0.106 0.000 0.846 59 L CB 0.344 42.442 42.059 0.065 0.000 1.111 59 L HN 0.596 nan 8.230 nan 0.000 0.475 60 P HA -0.025 nan 4.420 nan 0.000 0.264 60 P C -0.756 176.499 177.300 -0.075 0.000 1.179 60 P CA 0.355 63.422 63.100 -0.054 0.000 0.763 60 P CB 0.670 32.401 31.700 0.051 0.000 0.806 61 S N 1.533 117.090 115.700 -0.238 0.000 2.655 61 S HA 0.801 5.270 4.470 -0.000 0.000 0.266 61 S C -1.656 172.955 174.600 0.018 0.000 1.149 61 S CA -0.849 57.182 58.200 -0.281 0.000 0.818 61 S CB 1.260 63.906 63.200 -0.923 0.000 1.130 61 S HN 0.518 nan 8.310 nan 0.000 0.476 62 Y N -1.995 118.246 120.300 -0.098 0.000 2.565 62 Y HA 0.833 5.383 4.550 -0.000 0.000 0.330 62 Y C -1.181 174.681 175.900 -0.063 0.000 1.150 62 Y CA -0.956 57.115 58.100 -0.049 0.000 1.055 62 Y CB 0.855 39.264 38.460 -0.084 0.000 1.337 62 Y HN 0.759 nan 8.280 nan 0.000 0.457 63 S N 2.768 118.419 115.700 -0.082 0.000 2.566 63 S HA 0.469 4.939 4.470 -0.000 0.000 0.298 63 S C -2.343 172.059 174.600 -0.331 0.000 1.083 63 S CA -1.547 56.445 58.200 -0.347 0.000 0.978 63 S CB 2.228 64.865 63.200 -0.937 0.000 1.073 63 S HN 0.698 nan 8.310 nan 0.000 0.491 64 P HA -0.003 nan 4.420 nan 0.000 0.234 64 P C -0.483 176.775 177.300 -0.070 0.000 1.167 64 P CA 0.802 63.833 63.100 -0.115 0.000 0.763 64 P CB -0.271 31.440 31.700 0.018 0.000 0.835 65 Y N -1.587 118.710 120.300 -0.005 0.000 2.598 65 Y HA 0.817 5.367 4.550 -0.000 0.000 0.340 65 Y C -2.784 173.066 175.900 -0.083 0.000 1.038 65 Y CA -3.770 54.303 58.100 -0.045 0.000 1.100 65 Y CB 0.103 38.534 38.460 -0.049 0.000 1.281 65 Y HN -0.317 nan 8.280 nan 0.000 0.488 66 P HA 0.206 nan 4.420 nan 0.000 0.276 66 P C -1.546 175.747 177.300 -0.012 0.000 1.252 66 P CA -0.252 62.791 63.100 -0.094 0.000 0.802 66 P CB 1.607 33.204 31.700 -0.173 0.000 1.035 67 Q N 0.579 120.272 119.800 -0.179 0.000 2.331 67 Q HA 0.611 4.951 4.340 -0.000 0.000 0.272 67 Q C -0.753 175.101 176.000 -0.243 0.000 1.062 67 Q CA -0.558 55.152 55.803 -0.154 0.000 0.806 67 Q CB 2.822 31.475 28.738 -0.142 0.000 1.312 67 Q HN 0.431 nan 8.270 nan 0.000 0.431 68 M N 4.120 123.560 119.600 -0.265 0.000 2.190 68 M HA 0.556 5.035 4.480 -0.000 0.000 0.312 68 M C -1.884 174.247 176.300 -0.282 0.000 0.990 68 M CA -0.404 54.739 55.300 -0.263 0.000 0.927 68 M CB 0.866 33.303 32.600 -0.272 0.000 1.571 68 M HN 0.638 nan 8.290 nan 0.000 0.427 69 I N 5.116 125.593 120.570 -0.154 0.000 2.693 69 I HA 0.542 4.712 4.170 -0.000 0.000 0.303 69 I C -0.966 175.162 176.117 0.018 0.000 1.025 69 I CA -0.966 60.290 61.300 -0.073 0.000 1.086 69 I CB 2.424 40.363 38.000 -0.102 0.000 1.268 69 I HN 0.710 nan 8.210 nan 0.000 0.440 70 I N 5.301 125.927 120.570 0.094 0.000 2.439 70 I HA 0.327 4.497 4.170 -0.000 0.000 0.285 70 I C -0.844 175.308 176.117 0.058 0.000 1.021 70 I CA -0.733 60.616 61.300 0.082 0.000 1.091 70 I CB 1.468 39.534 38.000 0.109 0.000 1.242 70 I HN 0.211 nan 8.210 nan 0.000 0.439 71 V N 8.264 128.211 119.914 0.055 0.000 2.390 71 V HA 0.002 4.122 4.120 -0.000 0.000 0.260 71 V C 1.130 177.267 176.094 0.072 0.000 1.043 71 V CA -0.056 62.306 62.300 0.103 0.000 1.047 71 V CB 0.657 32.603 31.823 0.204 0.000 1.066 71 V HN 0.706 nan 8.190 nan 0.000 0.481 72 V N 1.828 121.788 119.914 0.078 0.000 3.514 72 V HA 0.383 4.503 4.120 -0.000 0.000 0.301 72 V C 0.250 176.388 176.094 0.074 0.000 1.346 72 V CA 0.301 62.642 62.300 0.069 0.000 1.156 72 V CB -0.574 31.320 31.823 0.119 0.000 1.029 72 V HN 0.913 nan 8.190 nan 0.000 0.428 73 Q N -0.066 119.777 119.800 0.073 0.000 2.599 73 Q HA 0.495 4.835 4.340 -0.000 0.000 0.248 73 Q C -0.318 175.706 176.000 0.040 0.000 0.964 73 Q CA 0.211 56.046 55.803 0.053 0.000 1.011 73 Q CB 1.330 30.101 28.738 0.055 0.000 1.592 73 Q HN 1.289 nan 8.270 nan 0.000 0.443 74 G N 2.547 111.350 108.800 0.005 0.000 2.795 74 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.664 74 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.664 74 G C -1.119 173.727 174.900 -0.091 0.000 1.381 74 G CA -0.057 45.020 45.100 -0.038 0.000 0.853 74 G HN 0.824 nan 8.290 nan 0.000 0.545 75 K N -0.603 119.684 120.400 -0.188 0.000 2.349 75 K HA 0.972 5.292 4.320 -0.000 0.000 0.243 75 K C 0.533 176.812 176.600 -0.535 0.000 1.058 75 K CA -0.401 55.666 56.287 -0.367 0.000 0.871 75 K CB 2.069 34.406 32.500 -0.271 0.000 1.337 75 K HN 2.314 nan 8.250 nan 0.000 0.469 76 G N -0.665 107.639 108.800 -0.826 0.000 2.498 76 G HA2 0.486 4.446 3.960 -0.000 0.000 0.181 76 G HA3 0.486 4.446 3.960 -0.000 0.000 0.181 76 G C -1.836 172.765 174.900 -0.498 0.000 1.169 76 G CA -0.363 44.354 45.100 -0.638 0.000 0.992 76 G HN 0.939 nan 8.290 nan 0.000 0.490 77 A N -0.804 121.981 122.820 -0.057 0.000 2.566 77 A HA 0.781 5.101 4.320 -0.000 0.000 0.297 77 A C -1.544 176.206 177.584 0.277 0.000 1.059 77 A CA -0.183 51.980 52.037 0.211 0.000 0.691 77 A CB 1.478 20.573 19.000 0.159 0.000 1.282 77 A HN 1.784 nan 8.150 nan 0.000 0.401 78 I N 1.211 121.773 120.570 -0.013 0.000 2.608 78 I HA 0.802 4.972 4.170 -0.000 0.000 0.295 78 I C -0.019 175.509 176.117 -0.982 0.000 1.049 78 I CA -0.524 60.454 61.300 -0.537 0.000 1.063 78 I CB 2.156 39.869 38.000 -0.478 0.000 1.248 78 I HN 0.885 nan 8.210 nan 0.000 0.424 79 G N 5.837 113.540 108.800 -1.829 0.000 2.591 79 G HA2 0.654 4.614 3.960 -0.000 0.000 0.306 79 G HA3 0.654 4.614 3.960 -0.000 0.000 0.306 79 G C -1.647 172.592 174.900 -1.101 0.000 1.334 79 G CA -0.361 43.883 45.100 -1.426 0.000 0.981 79 G HN 0.429 nan 8.290 nan 0.000 0.491 80 F N 0.354 120.075 119.950 -0.382 0.000 2.557 80 F HA 0.704 5.231 4.527 -0.000 0.000 0.336 80 F C 0.700 176.311 175.800 -0.315 0.000 1.058 80 F CA -0.903 56.815 58.000 -0.472 0.000 0.988 80 F CB 2.608 40.975 39.000 -1.055 0.000 1.275 80 F HN 0.538 nan 8.300 nan 0.000 0.488 81 A N 1.255 123.966 122.820 -0.181 0.000 3.214 81 A HA 0.505 4.825 4.320 -0.000 0.000 0.304 81 A C -1.190 176.338 177.584 -0.092 0.000 0.969 81 A CA -0.410 51.589 52.037 -0.063 0.000 0.986 81 A CB -1.095 17.903 19.000 -0.003 0.000 1.073 81 A HN 0.455 nan 8.150 nan 0.000 0.487 82 F N 2.206 122.216 119.950 0.099 0.000 2.590 82 F HA 0.216 4.743 4.527 -0.000 0.000 0.389 82 F C -1.411 174.396 175.800 0.013 0.000 1.049 82 F CA -1.531 56.486 58.000 0.029 0.000 1.199 82 F CB 0.088 39.085 39.000 -0.004 0.000 1.058 82 F HN 0.306 nan 8.300 nan 0.000 0.556 83 P HA 0.115 nan 4.420 nan 0.000 0.264 83 P C 0.194 177.542 177.300 0.080 0.000 1.193 83 P CA 0.207 63.356 63.100 0.081 0.000 0.763 83 P CB 0.789 32.511 31.700 0.038 0.000 0.810 84 G N 2.215 111.051 108.800 0.060 0.000 2.502 84 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.273 84 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.273 84 G C -0.328 174.607 174.900 0.058 0.000 1.021 84 G CA -0.464 44.663 45.100 0.046 0.000 1.333 84 G HN 0.745 nan 8.290 nan 0.000 0.508 85 c N 2.994 121.637 118.600 0.072 0.000 3.173 85 c HA 0.776 5.346 4.570 -0.000 0.000 0.310 85 c C -2.113 172.021 174.090 0.073 0.000 1.306 85 c CA -1.064 55.314 56.329 0.082 0.000 1.426 85 c CB 2.592 45.188 42.510 0.144 0.000 1.800 85 c HN 0.689 nan 8.230 nan 0.000 0.470 86 P HA 0.273 nan 4.420 nan 0.000 0.283 86 P C -0.773 176.582 177.300 0.092 0.000 1.412 86 P CA 0.160 63.298 63.100 0.063 0.000 0.912 86 P CB 0.462 32.192 31.700 0.050 0.000 1.132 87 E N 1.707 121.956 120.200 0.082 0.000 2.127 87 E HA -0.016 4.334 4.350 -0.000 0.000 0.295 87 E C 1.539 178.190 176.600 0.085 0.000 1.155 87 E CA 0.227 56.688 56.400 0.100 0.000 1.201 87 E CB -0.544 29.193 29.700 0.062 0.000 1.083 87 E HN 0.448 nan 8.360 nan 0.000 0.472 88 T N -0.973 113.673 114.554 0.154 0.000 2.822 88 T HA -0.183 4.167 4.350 -0.000 0.000 0.270 88 T C 0.531 175.215 174.700 -0.027 0.000 1.064 88 T CA 1.126 63.299 62.100 0.121 0.000 1.131 88 T CB -0.158 68.889 68.868 0.299 0.000 0.858 88 T HN 0.127 nan 8.240 nan 0.000 0.483 109 D N 0.838 121.231 120.400 -0.012 0.000 2.990 109 D HA 0.378 5.018 4.640 -0.000 0.000 0.227 109 D C -1.532 174.728 176.300 -0.067 0.000 1.249 109 D CA -0.096 53.900 54.000 -0.007 0.000 0.891 109 D CB 2.174 43.003 40.800 0.048 0.000 1.647 109 D HN 0.163 nan 8.370 nan 0.000 0.530 110 S N 2.446 118.106 115.700 -0.067 0.000 2.605 110 S HA 0.792 5.261 4.470 -0.000 0.000 0.308 110 S C -0.750 173.819 174.600 -0.053 0.000 1.113 110 S CA -0.744 57.381 58.200 -0.125 0.000 1.049 110 S CB 0.925 64.086 63.200 -0.065 0.000 1.001 110 S HN 0.611 nan 8.310 nan 0.000 0.480 111 H N 0.345 119.476 119.070 0.102 0.000 2.946 111 H HA 0.606 5.162 4.556 -0.000 0.000 0.365 111 H C -0.152 175.269 175.328 0.156 0.000 1.197 111 H CA -1.065 55.049 56.048 0.110 0.000 1.131 111 H CB 0.362 30.187 29.762 0.105 0.000 1.849 111 H HN 0.528 nan 8.280 nan 0.000 0.555 112 Q N 0.199 120.224 119.800 0.373 0.000 2.631 112 Q HA 0.158 4.498 4.340 -0.000 0.000 0.184 112 Q C -0.527 175.696 176.000 0.371 0.000 1.157 112 Q CA -0.412 55.580 55.803 0.316 0.000 1.241 112 Q CB 0.268 29.165 28.738 0.265 0.000 1.343 112 Q HN 0.486 nan 8.270 nan 0.000 0.671 113 K N 1.301 121.863 120.400 0.269 0.000 2.273 113 K HA 0.255 4.575 4.320 -0.000 0.000 0.287 113 K C -0.570 176.110 176.600 0.134 0.000 1.089 113 K CA -0.038 56.361 56.287 0.186 0.000 0.909 113 K CB 0.224 32.815 32.500 0.153 0.000 1.123 113 K HN 0.260 nan 8.250 nan 0.000 0.473 114 I N 3.083 123.679 120.570 0.045 0.000 2.575 114 I HA 0.156 4.326 4.170 -0.000 0.000 0.285 114 I C 0.427 176.482 176.117 -0.103 0.000 1.085 114 I CA -0.139 61.125 61.300 -0.060 0.000 1.403 114 I CB 0.397 38.317 38.000 -0.133 0.000 1.409 114 I HN 0.477 nan 8.210 nan 0.000 0.557 115 R N 4.863 125.308 120.500 -0.091 0.000 2.476 115 R HA 0.396 4.736 4.340 -0.000 0.000 0.305 115 R C -0.570 175.747 176.300 0.028 0.000 0.965 115 R CA -0.813 55.306 56.100 0.032 0.000 0.867 115 R CB 1.823 32.275 30.300 0.253 0.000 1.176 115 R HN 0.536 nan 8.270 nan 0.000 0.447 116 H N 2.922 122.085 119.070 0.154 0.000 2.551 116 H HA 0.263 4.819 4.556 -0.000 0.000 0.358 116 H C -0.274 175.114 175.328 0.100 0.000 1.151 116 H CA 0.201 56.296 56.048 0.078 0.000 1.374 116 H CB 0.935 30.700 29.762 0.004 0.000 1.473 116 H HN 0.477 nan 8.280 nan 0.000 0.574 117 F N 0.068 120.019 119.950 0.001 0.000 2.588 117 F HA 0.407 4.934 4.527 -0.000 0.000 0.314 117 F C -0.808 174.940 175.800 -0.085 0.000 1.134 117 F CA -1.097 56.800 58.000 -0.170 0.000 0.961 117 F CB 0.918 39.745 39.000 -0.287 0.000 1.239 117 F HN 0.225 nan 8.300 nan 0.000 0.448 118 N N 1.889 120.573 118.700 -0.027 0.000 2.491 118 N HA 0.236 4.976 4.740 -0.000 0.000 0.279 118 N C -0.740 174.799 175.510 0.048 0.000 1.236 118 N CA -0.674 52.341 53.050 -0.058 0.000 0.982 118 N CB 1.069 39.536 38.487 -0.033 0.000 1.194 118 N HN 0.890 nan 8.380 nan 0.000 0.582 119 E N -1.329 118.886 120.200 0.024 0.000 2.373 119 E HA 0.379 4.729 4.350 -0.000 0.000 0.263 119 E C 0.499 177.127 176.600 0.046 0.000 1.073 119 E CA -0.402 56.032 56.400 0.057 0.000 0.894 119 E CB 0.475 30.196 29.700 0.035 0.000 1.008 119 E HN 0.731 nan 8.360 nan 0.000 0.420 120 G N 2.090 110.910 108.800 0.034 0.000 2.217 120 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.246 120 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.246 120 G C -0.452 174.460 174.900 0.020 0.000 0.990 120 G CA 0.176 45.279 45.100 0.005 0.000 0.627 120 G HN 0.629 nan 8.290 nan 0.000 0.522 121 D N 0.087 120.518 120.400 0.050 0.000 2.304 121 D HA 0.510 5.149 4.640 -0.000 0.000 0.247 121 D C 0.345 176.673 176.300 0.045 0.000 1.089 121 D CA 0.013 54.047 54.000 0.058 0.000 0.910 121 D CB 1.849 42.672 40.800 0.038 0.000 1.199 121 D HN 0.213 nan 8.370 nan 0.000 0.426 122 V N 3.070 123.026 119.914 0.070 0.000 2.334 122 V HA 0.301 4.421 4.120 -0.000 0.000 0.281 122 V C 0.029 176.163 176.094 0.067 0.000 1.016 122 V CA -0.718 61.621 62.300 0.066 0.000 0.832 122 V CB 0.584 32.460 31.823 0.089 0.000 0.999 122 V HN 0.339 nan 8.190 nan 0.000 0.439 123 L N 4.867 126.088 121.223 -0.002 0.000 2.343 123 L HA 0.710 5.050 4.340 -0.000 0.000 0.275 123 L C -0.267 176.560 176.870 -0.072 0.000 1.056 123 L CA -0.675 54.153 54.840 -0.019 0.000 0.804 123 L CB 1.942 43.913 42.059 -0.148 0.000 1.203 123 L HN 0.446 nan 8.230 nan 0.000 0.440 124 V N 4.433 124.301 119.914 -0.076 0.000 2.531 124 V HA 0.485 4.605 4.120 -0.000 0.000 0.301 124 V C -0.666 175.278 176.094 -0.249 0.000 1.034 124 V CA -0.459 61.722 62.300 -0.198 0.000 0.865 124 V CB 1.823 33.526 31.823 -0.200 0.000 0.995 124 V HN 0.429 nan 8.190 nan 0.000 0.424 125 I N 8.493 128.864 120.570 -0.332 0.000 2.330 125 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 125 I C -2.415 173.468 176.117 -0.390 0.000 1.001 125 I CA -2.583 58.548 61.300 -0.282 0.000 1.193 125 I CB 1.347 39.091 38.000 -0.427 0.000 1.345 125 I HN 0.418 nan 8.210 nan 0.000 0.461 126 P HA 0.218 nan 4.420 nan 0.000 0.271 126 P C -2.439 174.799 177.300 -0.103 0.000 1.216 126 P CA -1.055 61.887 63.100 -0.263 0.000 0.776 126 P CB 0.050 31.780 31.700 0.051 0.000 0.881 127 P HA 0.011 nan 4.420 nan 0.000 0.268 127 P C 1.013 178.290 177.300 -0.038 0.000 1.208 127 P CA 0.993 64.055 63.100 -0.062 0.000 0.777 127 P CB 0.146 31.830 31.700 -0.027 0.000 0.875 128 G N 0.360 109.134 108.800 -0.044 0.000 2.205 128 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.269 128 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.269 128 G C 0.061 174.822 174.900 -0.232 0.000 0.977 128 G CA 0.205 45.219 45.100 -0.142 0.000 0.652 128 G HN 0.511 nan 8.290 nan 0.000 0.539 129 V N 1.782 121.660 119.914 -0.060 0.000 2.383 129 V HA 0.425 4.545 4.120 -0.000 0.000 0.275 129 V C -1.768 174.351 176.094 0.042 0.000 1.036 129 V CA -1.675 60.599 62.300 -0.044 0.000 0.889 129 V CB 1.686 33.528 31.823 0.031 0.000 0.985 129 V HN 0.067 nan 8.190 nan 0.000 0.459 130 P HA 0.320 nan 4.420 nan 0.000 0.276 130 P C -1.350 175.989 177.300 0.066 0.000 1.235 130 P CA 0.035 63.195 63.100 0.100 0.000 0.772 130 P CB 0.266 31.996 31.700 0.051 0.000 0.871 131 Y N 2.239 122.435 120.300 -0.172 0.000 2.553 131 Y HA 0.828 5.377 4.550 -0.000 0.000 0.347 131 Y C -1.757 173.984 175.900 -0.265 0.000 1.019 131 Y CA -1.589 56.243 58.100 -0.446 0.000 1.032 131 Y CB 1.395 39.419 38.460 -0.727 0.000 1.284 131 Y HN 0.472 nan 8.280 nan 0.000 0.466 132 W N 1.920 122.939 121.300 -0.469 0.000 2.998 132 W HA 0.646 5.306 4.660 -0.000 0.000 0.335 132 W C -1.979 174.446 176.519 -0.157 0.000 1.110 132 W CA -1.030 56.081 57.345 -0.390 0.000 1.230 132 W CB 1.461 30.785 29.460 -0.227 0.000 1.405 132 W HN 0.901 nan 8.180 nan 0.000 0.493 133 T N 0.768 115.404 114.554 0.136 0.000 2.807 133 T HA 0.521 4.871 4.350 -0.000 0.000 0.279 133 T C -1.704 173.267 174.700 0.452 0.000 0.993 133 T CA -0.446 61.794 62.100 0.233 0.000 0.970 133 T CB 2.349 71.356 68.868 0.231 0.000 0.950 133 T HN 0.417 nan 8.240 nan 0.000 0.441 134 Y N 3.428 123.920 120.300 0.321 0.000 2.331 134 Y HA 0.465 5.015 4.550 -0.000 0.000 0.334 134 Y C -0.273 175.722 175.900 0.158 0.000 0.960 134 Y CA -1.626 56.628 58.100 0.256 0.000 1.130 134 Y CB 1.459 40.100 38.460 0.301 0.000 1.164 134 Y HN 0.812 nan 8.280 nan 0.000 0.458 135 N N 3.431 121.856 118.700 -0.459 0.000 2.438 135 N HA -0.036 4.704 4.740 -0.000 0.000 0.267 135 N C 0.678 175.760 175.510 -0.713 0.000 1.222 135 N CA 0.984 53.764 53.050 -0.450 0.000 0.930 135 N CB 1.071 39.382 38.487 -0.294 0.000 1.083 135 N HN 0.870 nan 8.380 nan 0.000 0.476 136 T N 0.092 114.404 114.554 -0.404 0.000 3.107 136 T HA 0.270 4.620 4.350 -0.000 0.000 0.249 136 T C 0.926 175.517 174.700 -0.181 0.000 1.096 136 T CA -0.067 61.882 62.100 -0.251 0.000 1.012 136 T CB 0.175 68.983 68.868 -0.100 0.000 0.977 136 T HN 0.352 nan 8.240 nan 0.000 0.527 137 G N -0.301 108.382 108.800 -0.195 0.000 2.938 137 G HA2 0.434 4.394 3.960 -0.000 0.000 0.258 137 G HA3 0.434 4.394 3.960 -0.000 0.000 0.258 137 G C -0.268 174.567 174.900 -0.110 0.000 1.356 137 G CA -0.256 44.766 45.100 -0.131 0.000 1.052 137 G HN 0.122 nan 8.290 nan 0.000 0.550 138 D N -0.966 119.388 120.400 -0.076 0.000 2.423 138 D HA 0.021 4.661 4.640 -0.000 0.000 0.212 138 D C 0.573 176.844 176.300 -0.048 0.000 1.060 138 D CA 0.142 54.109 54.000 -0.056 0.000 0.872 138 D CB 0.480 41.257 40.800 -0.038 0.000 1.012 138 D HN 0.604 nan 8.370 nan 0.000 0.503 139 E N 1.469 121.640 120.200 -0.048 0.000 2.301 139 E HA 0.406 4.756 4.350 -0.000 0.000 0.275 139 E C -2.550 174.028 176.600 -0.038 0.000 1.030 139 E CA -2.034 54.345 56.400 -0.034 0.000 0.852 139 E CB 0.964 30.648 29.700 -0.026 0.000 1.060 139 E HN -0.149 nan 8.360 nan 0.000 0.401 140 P HA -0.109 nan 4.420 nan 0.000 0.264 140 P C -0.850 176.446 177.300 -0.007 0.000 1.179 140 P CA 0.016 63.105 63.100 -0.018 0.000 0.763 140 P CB 0.482 32.178 31.700 -0.006 0.000 0.806 141 V N 5.057 124.971 119.914 0.001 0.000 2.333 141 V HA 0.168 4.288 4.120 -0.000 0.000 0.274 141 V C 0.252 176.384 176.094 0.063 0.000 1.028 141 V CA -0.297 62.024 62.300 0.036 0.000 0.851 141 V CB 1.344 33.200 31.823 0.055 0.000 1.000 141 V HN 0.220 nan 8.190 nan 0.000 0.456 142 V N 4.492 124.450 119.914 0.072 0.000 2.435 142 V HA 0.906 5.026 4.120 -0.000 0.000 0.290 142 V C 0.280 176.431 176.094 0.095 0.000 1.030 142 V CA -0.352 61.994 62.300 0.077 0.000 0.881 142 V CB 1.582 33.453 31.823 0.081 0.000 0.983 142 V HN 0.959 nan 8.190 nan 0.000 0.445 143 A N 4.710 127.579 122.820 0.083 0.000 2.515 143 A HA 0.910 5.230 4.320 -0.000 0.000 0.298 143 A C -1.368 176.249 177.584 0.054 0.000 1.059 143 A CA -0.545 51.537 52.037 0.076 0.000 0.698 143 A CB 1.408 20.449 19.000 0.069 0.000 1.289 143 A HN 0.625 nan 8.150 nan 0.000 0.404 144 I N 1.474 122.076 120.570 0.053 0.000 2.307 144 I HA 0.400 4.570 4.170 -0.000 0.000 0.289 144 I C 0.627 176.797 176.117 0.088 0.000 1.021 144 I CA 0.180 61.506 61.300 0.042 0.000 1.224 144 I CB 1.616 39.611 38.000 -0.009 0.000 1.376 144 I HN 0.469 nan 8.210 nan 0.000 0.470 145 S N 6.971 122.705 115.700 0.057 0.000 2.442 145 S HA 0.524 4.994 4.470 -0.000 0.000 0.297 145 S C -0.696 173.850 174.600 -0.091 0.000 1.131 145 S CA -0.659 57.531 58.200 -0.018 0.000 1.092 145 S CB 0.574 63.804 63.200 0.050 0.000 0.998 145 S HN 0.520 nan 8.310 nan 0.000 0.478 146 L N 7.115 128.140 121.223 -0.329 0.000 2.262 146 L HA 0.474 4.814 4.340 -0.000 0.000 0.288 146 L C -1.164 175.570 176.870 -0.226 0.000 1.035 146 L CA -0.471 54.110 54.840 -0.433 0.000 0.820 146 L CB 0.689 42.130 42.059 -1.031 0.000 1.204 146 L HN 0.736 nan 8.230 nan 0.000 0.424 147 L N 5.175 126.314 121.223 -0.140 0.000 2.328 147 L HA 0.177 4.517 4.340 -0.000 0.000 0.280 147 L C 0.163 176.772 176.870 -0.436 0.000 1.111 147 L CA -0.451 54.277 54.840 -0.186 0.000 0.909 147 L CB 0.388 42.347 42.059 -0.166 0.000 1.277 147 L HN 0.546 nan 8.230 nan 0.000 0.433 148 D N 1.647 121.872 120.400 -0.292 0.000 2.662 148 D HA -0.044 4.596 4.640 -0.000 0.000 0.228 148 D C 1.679 177.772 176.300 -0.345 0.000 1.093 148 D CA 0.119 53.975 54.000 -0.240 0.000 1.075 148 D CB 0.543 41.282 40.800 -0.101 0.000 1.122 148 D HN 0.588 nan 8.370 nan 0.000 0.475 149 T N -2.158 112.046 114.554 -0.584 0.000 2.833 149 T HA -0.210 4.140 4.350 -0.000 0.000 0.269 149 T C 1.873 176.479 174.700 -0.156 0.000 1.054 149 T CA 1.143 62.934 62.100 -0.515 0.000 1.135 149 T CB -0.342 68.243 68.868 -0.473 0.000 0.869 149 T HN 0.231 nan 8.240 nan 0.000 0.466 150 S N 1.028 116.659 115.700 -0.116 0.000 2.607 150 S HA 0.053 4.523 4.470 -0.000 0.000 0.224 150 S C 0.882 175.484 174.600 0.002 0.000 0.969 150 S CA -0.488 57.691 58.200 -0.035 0.000 0.927 150 S CB -0.831 62.352 63.200 -0.028 0.000 0.772 150 S HN 0.550 nan 8.310 nan 0.000 0.533 151 N N 1.905 120.589 118.700 -0.026 0.000 2.395 151 N HA -0.028 4.712 4.740 -0.000 0.000 0.246 151 N C 0.491 175.980 175.510 -0.035 0.000 1.246 151 N CA -0.058 52.955 53.050 -0.062 0.000 0.879 151 N CB 0.287 38.700 38.487 -0.122 0.000 1.098 151 N HN 0.407 nan 8.380 nan 0.000 0.444 152 F N 1.601 121.574 119.950 0.037 0.000 2.795 152 F HA 0.303 4.830 4.527 -0.000 0.000 0.303 152 F C 1.016 176.842 175.800 0.043 0.000 1.186 152 F CA -0.251 57.767 58.000 0.030 0.000 1.415 152 F CB -0.334 38.673 39.000 0.012 0.000 1.106 152 F HN 0.331 nan 8.300 nan 0.000 0.558 153 N N 0.735 119.266 118.700 -0.282 0.000 2.325 153 N HA -0.050 4.690 4.740 -0.000 0.000 0.182 153 N C -0.201 175.308 175.510 -0.002 0.000 1.088 153 N CA 0.201 53.161 53.050 -0.150 0.000 0.879 153 N CB -0.107 38.253 38.487 -0.210 0.000 0.983 153 N HN 0.305 nan 8.380 nan 0.000 0.471 154 N N 1.608 120.329 118.700 0.035 0.000 2.558 154 N HA 0.074 4.814 4.740 -0.000 0.000 0.233 154 N C -0.179 175.384 175.510 0.090 0.000 1.038 154 N CA -0.023 53.080 53.050 0.089 0.000 0.934 154 N CB 0.420 39.001 38.487 0.157 0.000 1.175 154 N HN -0.039 nan 8.380 nan 0.000 0.512 155 Q N 2.857 122.705 119.800 0.079 0.000 2.239 155 Q HA 0.184 4.524 4.340 -0.000 0.000 0.219 155 Q C 0.457 176.502 176.000 0.076 0.000 0.901 155 Q CA 0.144 55.994 55.803 0.077 0.000 0.949 155 Q CB 0.423 29.202 28.738 0.068 0.000 1.038 155 Q HN 0.649 nan 8.270 nan 0.000 0.458 156 L N -0.367 120.909 121.223 0.089 0.000 2.814 156 L HA 0.257 4.597 4.340 -0.000 0.000 0.183 156 L C 0.452 177.371 176.870 0.082 0.000 1.362 156 L CA -0.050 54.845 54.840 0.092 0.000 1.674 156 L CB 0.157 42.287 42.059 0.120 0.000 1.673 156 L HN 0.265 nan 8.230 nan 0.000 0.869 157 D N -2.671 117.782 120.400 0.088 0.000 2.812 157 D HA 0.128 4.768 4.640 -0.000 0.000 0.318 157 D C 0.196 176.533 176.300 0.062 0.000 1.234 157 D CA -0.472 53.570 54.000 0.070 0.000 0.989 157 D CB 0.933 41.770 40.800 0.062 0.000 1.442 157 D HN -0.053 nan 8.370 nan 0.000 0.537 158 Q N -0.361 119.465 119.800 0.044 0.000 2.123 158 Q HA 0.175 4.515 4.340 -0.000 0.000 0.199 158 Q C -0.209 175.793 176.000 0.003 0.000 0.966 158 Q CA 0.800 56.614 55.803 0.017 0.000 0.845 158 Q CB -0.648 28.106 28.738 0.026 0.000 0.907 158 Q HN 0.405 nan 8.270 nan 0.000 0.439 159 N N 2.394 121.109 118.700 0.025 0.000 2.357 159 N HA 0.015 4.755 4.740 -0.000 0.000 0.257 159 N C -2.507 173.017 175.510 0.023 0.000 1.250 159 N CA -0.446 52.613 53.050 0.015 0.000 0.862 159 N CB 0.150 38.649 38.487 0.021 0.000 1.066 159 N HN 0.124 nan 8.380 nan 0.000 0.468 160 P HA 0.237 nan 4.420 nan 0.000 0.274 160 P C -0.820 176.460 177.300 -0.033 0.000 1.237 160 P CA -0.170 62.938 63.100 0.012 0.000 0.793 160 P CB 1.121 32.646 31.700 -0.291 0.000 0.977 161 R N 0.304 120.832 120.500 0.046 0.000 2.566 161 R HA 0.520 4.860 4.340 -0.000 0.000 0.271 161 R C -1.405 174.802 176.300 -0.156 0.000 1.071 161 R CA -0.914 55.124 56.100 -0.103 0.000 0.915 161 R CB 2.363 32.636 30.300 -0.044 0.000 1.228 161 R HN 0.220 nan 8.270 nan 0.000 0.449 162 V N 3.440 123.198 119.914 -0.260 0.000 2.444 162 V HA 0.485 4.605 4.120 -0.000 0.000 0.294 162 V C -0.966 174.834 176.094 -0.490 0.000 1.022 162 V CA -0.700 61.425 62.300 -0.292 0.000 0.850 162 V CB 1.441 33.136 31.823 -0.213 0.000 0.992 162 V HN 0.535 nan 8.190 nan 0.000 0.426 163 F N 4.254 123.799 119.950 -0.674 0.000 2.308 163 F HA 0.507 5.034 4.527 -0.000 0.000 0.370 163 F C -0.007 175.404 175.800 -0.647 0.000 1.100 163 F CA -0.775 56.775 58.000 -0.750 0.000 1.108 163 F CB 0.510 38.641 39.000 -1.448 0.000 1.293 163 F HN 0.382 nan 8.300 nan 0.000 0.478 164 Y N 3.323 123.552 120.300 -0.118 0.000 2.335 164 Y HA 0.198 4.748 4.550 -0.000 0.000 0.331 164 Y C 1.136 177.054 175.900 0.030 0.000 1.094 164 Y CA -0.244 57.827 58.100 -0.048 0.000 1.253 164 Y CB 0.954 39.391 38.460 -0.039 0.000 1.203 164 Y HN 0.500 nan 8.280 nan 0.000 0.508 165 L N 3.491 124.851 121.223 0.229 0.000 2.612 165 L HA 0.299 4.639 4.340 -0.000 0.000 0.230 165 L C 0.637 177.596 176.870 0.148 0.000 1.140 165 L CA 0.202 55.164 54.840 0.203 0.000 0.896 165 L CB -0.416 41.753 42.059 0.182 0.000 1.065 165 L HN 0.733 nan 8.230 nan 0.000 0.447 166 A N -1.549 121.358 122.820 0.145 0.000 2.493 166 A HA 0.659 4.979 4.320 -0.000 0.000 0.300 166 A C 0.098 177.691 177.584 0.014 0.000 1.152 166 A CA -0.048 52.029 52.037 0.068 0.000 0.643 166 A CB -0.027 18.990 19.000 0.029 0.000 1.316 166 A HN 0.184 nan 8.150 nan 0.000 0.469 167 G N -0.238 108.548 108.800 -0.025 0.000 2.726 167 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.261 167 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.261 167 G C -0.114 174.738 174.900 -0.081 0.000 1.352 167 G CA 0.346 45.403 45.100 -0.072 0.000 0.906 167 G HN 1.549 nan 8.290 nan 0.000 0.566 168 N N 1.176 119.810 118.700 -0.109 0.000 2.716 168 N HA 0.451 5.191 4.740 -0.000 0.000 0.253 168 N C -2.598 172.829 175.510 -0.138 0.000 1.170 168 N CA -1.400 51.595 53.050 -0.092 0.000 0.807 168 N CB 1.777 40.232 38.487 -0.054 0.000 1.183 168 N HN 0.497 nan 8.380 nan 0.000 0.524 169 P HA 0.212 nan 4.420 nan 0.000 0.278 169 P C -0.805 176.447 177.300 -0.080 0.000 1.238 169 P CA -0.096 62.860 63.100 -0.240 0.000 0.794 169 P CB 1.565 32.966 31.700 -0.498 0.000 0.955 170 D N 1.059 121.431 120.400 -0.046 0.000 2.447 170 D HA 0.252 4.892 4.640 -0.000 0.000 0.265 170 D C 0.407 176.741 176.300 0.058 0.000 1.250 170 D CA -0.176 53.828 54.000 0.007 0.000 1.046 170 D CB 0.334 41.141 40.800 0.011 0.000 1.095 170 D HN 0.198 nan 8.370 nan 0.000 0.555 171 I N 1.445 122.060 120.570 0.075 0.000 2.379 171 I HA 0.033 4.203 4.170 -0.000 0.000 0.290 171 I C 1.364 177.559 176.117 0.130 0.000 1.063 171 I CA 0.388 61.739 61.300 0.086 0.000 1.351 171 I CB 0.342 38.363 38.000 0.034 0.000 1.410 171 I HN 0.363 nan 8.210 nan 0.000 0.505 172 E N 4.298 124.587 120.200 0.149 0.000 2.400 172 E HA -0.007 4.343 4.350 -0.000 0.000 0.195 172 E C -0.440 175.998 176.600 -0.271 0.000 1.012 172 E CA 0.630 57.069 56.400 0.065 0.000 0.875 172 E CB 0.238 30.039 29.700 0.169 0.000 0.859 172 E HN 0.597 nan 8.360 nan 0.000 0.498 173 H N -0.290 118.766 119.070 -0.023 0.000 2.651 173 H HA 0.107 4.663 4.556 -0.000 0.000 0.252 173 H C -2.008 173.242 175.328 -0.130 0.000 1.365 173 H CA -1.681 54.321 56.048 -0.077 0.000 1.539 173 H CB 0.837 30.599 29.762 -0.001 0.000 1.621 173 H HN 0.000 nan 8.280 nan 0.000 0.526 174 P HA -0.171 nan 4.420 nan 0.000 0.225 174 P C 0.704 177.955 177.300 -0.082 0.000 1.148 174 P CA 0.906 63.913 63.100 -0.155 0.000 0.779 174 P CB 0.516 32.047 31.700 -0.281 0.000 0.780 175 E N 0.628 120.792 120.200 -0.060 0.000 2.482 175 E HA -0.061 4.289 4.350 -0.000 0.000 0.200 175 E C 0.711 177.306 176.600 -0.009 0.000 1.147 175 E CA 1.111 57.493 56.400 -0.030 0.000 0.912 175 E CB -1.044 28.648 29.700 -0.013 0.000 0.938 175 E HN 0.380 nan 8.360 nan 0.000 0.519 176 T N -3.951 110.599 114.554 -0.007 0.000 3.092 176 T HA 0.177 4.527 4.350 -0.000 0.000 0.273 176 T C 1.136 175.827 174.700 -0.015 0.000 0.898 176 T CA -0.490 61.607 62.100 -0.006 0.000 0.868 176 T CB 0.032 68.900 68.868 0.000 0.000 1.228 176 T HN -0.035 nan 8.240 nan 0.000 0.555 177 M N 1.917 121.504 119.600 -0.020 0.000 2.551 177 M HA 0.446 4.926 4.480 -0.000 0.000 0.252 177 M C 0.151 176.438 176.300 -0.021 0.000 1.219 177 M CA 0.158 55.445 55.300 -0.022 0.000 0.978 177 M CB -0.729 31.858 32.600 -0.023 0.000 1.533 177 M HN 0.439 nan 8.290 nan 0.000 0.474 201 G N 0.335 109.125 108.800 -0.016 0.000 3.627 201 G HA2 0.520 4.480 3.960 -0.000 0.000 0.295 201 G HA3 0.520 4.480 3.960 -0.000 0.000 0.295 201 G C 0.153 175.042 174.900 -0.018 0.000 2.784 201 G CA 0.041 45.131 45.100 -0.017 0.000 0.644 201 G HN 0.623 nan 8.290 nan 0.000 0.341 202 G N 1.113 109.901 108.800 -0.020 0.000 2.518 202 G HA2 0.482 4.442 3.960 -0.000 0.000 0.284 202 G HA3 0.482 4.442 3.960 -0.000 0.000 0.284 202 G C 0.816 175.719 174.900 0.004 0.000 1.362 202 G CA 0.638 45.730 45.100 -0.013 0.000 1.065 202 G HN 1.472 nan 8.290 nan 0.000 0.561 203 S N -2.199 113.515 115.700 0.024 0.000 2.767 203 S HA 0.362 4.832 4.470 -0.000 0.000 0.300 203 S C 1.417 176.048 174.600 0.051 0.000 1.123 203 S CA 0.085 58.326 58.200 0.068 0.000 0.992 203 S CB 1.281 64.540 63.200 0.098 0.000 1.138 203 S HN 1.418 nan 8.310 nan 0.000 0.550 204 V N -0.861 119.111 119.914 0.098 0.000 3.078 204 V HA 0.061 4.181 4.120 -0.000 0.000 0.265 204 V C 1.519 177.662 176.094 0.082 0.000 1.122 204 V CA 1.220 63.576 62.300 0.092 0.000 1.141 204 V CB -1.323 30.637 31.823 0.229 0.000 0.735 204 V HN 0.758 nan 8.190 nan 0.000 0.498 205 L N 1.182 122.493 121.223 0.146 0.000 2.298 205 L HA 0.031 4.371 4.340 -0.000 0.000 0.209 205 L C 2.847 179.801 176.870 0.140 0.000 1.084 205 L CA 1.130 56.105 54.840 0.224 0.000 0.816 205 L CB -0.411 41.777 42.059 0.215 0.000 0.967 205 L HN 0.528 nan 8.230 nan 0.000 0.460 206 S N -0.077 115.663 115.700 0.067 0.000 2.442 206 S HA -0.108 4.362 4.470 -0.000 0.000 0.236 206 S C 1.966 176.570 174.600 0.006 0.000 1.007 206 S CA 0.964 59.189 58.200 0.041 0.000 0.965 206 S CB -0.747 62.464 63.200 0.019 0.000 0.773 206 S HN 0.429 nan 8.310 nan 0.000 0.504 207 G N 0.515 109.268 108.800 -0.077 0.000 2.421 207 G HA2 0.155 4.115 3.960 -0.000 0.000 0.217 207 G HA3 0.155 4.115 3.960 -0.000 0.000 0.217 207 G C 0.341 175.138 174.900 -0.172 0.000 1.143 207 G CA 0.075 45.065 45.100 -0.182 0.000 0.784 207 G HN 0.448 nan 8.290 nan 0.000 0.541 208 F N 0.398 120.368 119.950 0.033 0.000 2.368 208 F HA 0.570 5.097 4.527 -0.000 0.000 0.308 208 F C 0.897 176.732 175.800 0.059 0.000 1.198 208 F CA -0.982 57.032 58.000 0.024 0.000 1.130 208 F CB 1.067 40.018 39.000 -0.082 0.000 1.300 208 F HN -0.107 nan 8.300 nan 0.000 0.537 209 S N -0.005 115.908 115.700 0.354 0.000 2.475 209 S HA 0.232 4.702 4.470 -0.000 0.000 0.298 209 S C 0.812 175.576 174.600 0.273 0.000 1.119 209 S CA -0.880 57.504 58.200 0.306 0.000 1.085 209 S CB 0.736 64.129 63.200 0.322 0.000 1.028 209 S HN 0.626 nan 8.310 nan 0.000 0.489 210 K N 3.033 123.553 120.400 0.199 0.000 2.366 210 K HA -0.231 4.089 4.320 -0.000 0.000 0.202 210 K C 0.662 177.229 176.600 -0.055 0.000 1.045 210 K CA 1.941 58.237 56.287 0.015 0.000 0.934 210 K CB -0.502 31.939 32.500 -0.099 0.000 0.746 210 K HN 0.676 nan 8.250 nan 0.000 0.470 211 H N 0.360 119.468 119.070 0.064 0.000 2.273 211 H HA 0.068 4.624 4.556 -0.000 0.000 0.311 211 H C 1.866 177.255 175.328 0.101 0.000 1.057 211 H CA 1.192 57.279 56.048 0.066 0.000 1.360 211 H CB -0.831 28.969 29.762 0.064 0.000 1.414 211 H HN 0.145 nan 8.280 nan 0.000 0.516 212 F N 0.792 120.797 119.950 0.092 0.000 2.091 212 F HA -0.293 4.233 4.527 -0.000 0.000 0.299 212 F C 2.168 177.843 175.800 -0.209 0.000 1.103 212 F CA 0.613 58.578 58.000 -0.058 0.000 1.228 212 F CB -0.106 38.863 39.000 -0.052 0.000 0.984 212 F HN 0.150 nan 8.300 nan 0.000 0.477 213 L N 1.276 122.375 121.223 -0.206 0.000 2.013 213 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 213 L C 2.626 179.238 176.870 -0.430 0.000 1.073 213 L CA 2.113 56.626 54.840 -0.545 0.000 0.753 213 L CB -1.358 40.539 42.059 -0.270 0.000 0.890 213 L HN 0.201 nan 8.230 nan 0.000 0.432 214 A N -1.562 121.173 122.820 -0.143 0.000 1.972 214 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 214 A C 2.160 179.719 177.584 -0.043 0.000 1.169 214 A CA 1.844 53.847 52.037 -0.056 0.000 0.635 214 A CB -0.446 18.540 19.000 -0.023 0.000 0.810 214 A HN 0.677 nan 8.150 nan 0.000 0.446 215 Q N -0.639 119.142 119.800 -0.031 0.000 2.062 215 Q HA -0.066 4.274 4.340 -0.000 0.000 0.196 215 Q C 2.341 178.318 176.000 -0.038 0.000 0.967 215 Q CA 1.445 57.260 55.803 0.019 0.000 0.832 215 Q CB -0.202 28.605 28.738 0.114 0.000 0.899 215 Q HN 0.611 nan 8.270 nan 0.000 0.442 216 S N 0.345 115.912 115.700 -0.220 0.000 2.440 216 S HA -0.109 4.361 4.470 -0.000 0.000 0.240 216 S C 1.240 175.776 174.600 -0.107 0.000 1.014 216 S CA 1.206 59.196 58.200 -0.351 0.000 0.980 216 S CB -0.120 62.517 63.200 -0.938 0.000 0.775 216 S HN 0.336 nan 8.310 nan 0.000 0.499 217 F N 0.168 120.075 119.950 -0.070 0.000 2.746 217 F HA 0.306 4.833 4.527 -0.000 0.000 0.313 217 F C 0.265 176.048 175.800 -0.027 0.000 1.095 217 F CA -0.746 57.222 58.000 -0.054 0.000 1.224 217 F CB 0.035 38.997 39.000 -0.064 0.000 1.060 217 F HN 0.005 nan 8.300 nan 0.000 0.584 218 N N 1.996 120.777 118.700 0.134 0.000 2.469 218 N HA -0.157 4.583 4.740 -0.000 0.000 0.283 218 N C -0.574 174.981 175.510 0.076 0.000 1.326 218 N CA 0.586 53.685 53.050 0.082 0.000 0.646 218 N CB -0.634 37.895 38.487 0.069 0.000 0.894 218 N HN 0.265 nan 8.380 nan 0.000 0.533 219 T N 0.192 114.782 114.554 0.059 0.000 2.843 219 T HA 0.279 4.629 4.350 -0.000 0.000 0.337 219 T C -1.107 173.608 174.700 0.026 0.000 1.754 219 T CA -0.607 61.521 62.100 0.046 0.000 1.052 219 T CB 0.761 69.668 68.868 0.065 0.000 1.588 219 T HN 0.533 nan 8.240 nan 0.000 0.493 220 N N 2.024 120.733 118.700 0.014 0.000 2.273 220 N HA 0.094 4.834 4.740 -0.000 0.000 0.227 220 N C 0.794 176.297 175.510 -0.011 0.000 1.292 220 N CA 0.173 53.223 53.050 -0.000 0.000 0.875 220 N CB 0.239 38.724 38.487 -0.002 0.000 1.105 220 N HN 0.734 nan 8.380 nan 0.000 0.434 221 E N -1.214 118.965 120.200 -0.035 0.000 2.358 221 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 221 E C 0.380 176.951 176.600 -0.049 0.000 1.010 221 E CA 0.695 57.055 56.400 -0.067 0.000 0.856 221 E CB -0.100 29.522 29.700 -0.130 0.000 0.795 221 E HN 0.739 nan 8.360 nan 0.000 0.504 222 D N 0.239 120.621 120.400 -0.030 0.000 2.178 222 D HA -0.108 4.532 4.640 -0.000 0.000 0.202 222 D C 1.696 177.991 176.300 -0.008 0.000 0.974 222 D CA 1.287 55.275 54.000 -0.020 0.000 0.841 222 D CB 0.265 41.057 40.800 -0.014 0.000 0.953 222 D HN -0.037 nan 8.370 nan 0.000 0.478 223 T N -0.569 113.985 114.554 -0.000 0.000 2.668 223 T HA -0.033 4.317 4.350 -0.000 0.000 0.258 223 T C 2.023 176.741 174.700 0.029 0.000 1.051 223 T CA 1.441 63.550 62.100 0.015 0.000 1.155 223 T CB -0.721 68.163 68.868 0.027 0.000 0.864 223 T HN 0.209 nan 8.240 nan 0.000 0.413 224 A N 1.605 124.446 122.820 0.035 0.000 1.948 224 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 224 A C 2.185 179.788 177.584 0.031 0.000 1.177 224 A CA 2.284 54.349 52.037 0.046 0.000 0.636 224 A CB -0.748 18.256 19.000 0.007 0.000 0.815 224 A HN 0.519 nan 8.150 nan 0.000 0.449 225 E N 0.243 120.444 120.200 0.002 0.000 2.118 225 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 225 E C 1.785 178.396 176.600 0.017 0.000 0.992 225 E CA 1.690 58.092 56.400 0.002 0.000 0.804 225 E CB -0.119 29.569 29.700 -0.019 0.000 0.741 225 E HN 0.417 nan 8.360 nan 0.000 0.458 226 K N 0.039 120.448 120.400 0.015 0.000 2.217 226 K HA 0.029 4.349 4.320 -0.000 0.000 0.202 226 K C 1.953 178.569 176.600 0.027 0.000 1.051 226 K CA 0.545 56.840 56.287 0.014 0.000 0.952 226 K CB -0.259 32.244 32.500 0.004 0.000 0.736 226 K HN 0.298 nan 8.250 nan 0.000 0.453 227 L N 0.615 121.867 121.223 0.048 0.000 2.633 227 L HA -0.042 4.298 4.340 -0.000 0.000 0.235 227 L C 1.817 178.739 176.870 0.087 0.000 1.163 227 L CA 0.615 55.502 54.840 0.077 0.000 0.859 227 L CB -0.154 41.983 42.059 0.131 0.000 0.973 227 L HN 0.095 nan 8.230 nan 0.000 0.451 228 R N -1.451 119.087 120.500 0.064 0.000 2.307 228 R HA 0.169 4.509 4.340 -0.000 0.000 0.200 228 R C 0.570 176.892 176.300 0.038 0.000 0.893 228 R CA 0.105 56.243 56.100 0.064 0.000 1.042 228 R CB 0.586 30.923 30.300 0.063 0.000 1.059 228 R HN 0.071 nan 8.270 nan 0.000 0.530 229 S N 1.208 116.923 115.700 0.024 0.000 3.711 229 S HA -0.074 4.395 4.470 -0.000 0.000 0.374 229 S C -1.580 173.021 174.600 0.002 0.000 0.969 229 S CA 0.435 58.638 58.200 0.006 0.000 1.198 229 S CB -0.567 62.631 63.200 -0.003 0.000 0.903 229 S HN 0.354 nan 8.310 nan 0.000 0.493 230 P HA -0.039 nan 4.420 nan 0.000 0.213 230 P C 0.134 177.432 177.300 -0.003 0.000 1.170 230 P CA 1.249 64.352 63.100 0.005 0.000 0.893 230 P CB 0.013 31.719 31.700 0.010 0.000 0.784 231 D N 0.772 121.170 120.400 -0.005 0.000 2.781 231 D HA 0.234 4.874 4.640 -0.000 0.000 0.254 231 D C -0.590 175.702 176.300 -0.014 0.000 1.213 231 D CA 0.156 54.151 54.000 -0.009 0.000 0.994 231 D CB -0.514 40.282 40.800 -0.007 0.000 1.019 231 D HN 0.033 nan 8.370 nan 0.000 0.514 232 D N 0.345 120.734 120.400 -0.019 0.000 2.593 232 D HA 0.188 4.828 4.640 -0.000 0.000 0.251 232 D C 0.411 176.692 176.300 -0.032 0.000 1.140 232 D CA -0.373 53.611 54.000 -0.026 0.000 0.855 232 D CB 1.358 42.140 40.800 -0.030 0.000 1.267 232 D HN 0.016 nan 8.370 nan 0.000 0.532 233 E N 1.883 122.065 120.200 -0.031 0.000 2.473 233 E HA 0.103 4.452 4.350 -0.000 0.000 0.204 233 E C 1.374 177.951 176.600 -0.039 0.000 0.994 233 E CA -0.115 56.266 56.400 -0.033 0.000 0.945 233 E CB 0.708 30.392 29.700 -0.026 0.000 0.990 233 E HN 0.330 nan 8.360 nan 0.000 0.493 234 R N 1.394 121.871 120.500 -0.039 0.000 2.261 234 R HA -0.101 4.239 4.340 -0.000 0.000 0.236 234 R C 0.242 176.509 176.300 -0.055 0.000 1.141 234 R CA 0.761 56.837 56.100 -0.039 0.000 1.001 234 R CB -0.342 29.938 30.300 -0.033 0.000 0.866 234 R HN -0.072 nan 8.270 nan 0.000 0.468 235 K N -1.107 119.249 120.400 -0.074 0.000 1.335 235 K HA -0.200 4.120 4.320 -0.000 0.000 0.798 235 K C 1.050 177.557 176.600 -0.155 0.000 2.063 235 K CA 1.447 57.669 56.287 -0.108 0.000 1.278 235 K CB -1.156 31.291 32.500 -0.088 0.000 2.393 235 K HN 0.249 nan 8.250 nan 0.000 0.323 236 Q N 0.935 120.605 119.800 -0.217 0.000 2.311 236 Q HA 0.083 4.423 4.340 -0.000 0.000 0.203 236 Q C 0.947 176.926 176.000 -0.034 0.000 0.954 236 Q CA 1.311 56.939 55.803 -0.291 0.000 0.885 236 Q CB 0.124 28.571 28.738 -0.485 0.000 0.963 236 Q HN 0.563 nan 8.270 nan 0.000 0.471 237 I N 2.824 123.372 120.570 -0.036 0.000 2.355 237 I HA 0.259 4.429 4.170 -0.000 0.000 0.288 237 I C -0.152 175.970 176.117 0.008 0.000 0.999 237 I CA -1.143 60.164 61.300 0.011 0.000 1.163 237 I CB 1.787 39.764 38.000 -0.039 0.000 1.316 237 I HN -0.111 nan 8.210 nan 0.000 0.454 238 V N 2.079 122.015 119.914 0.038 0.000 3.096 238 V HA 0.687 4.807 4.120 -0.000 0.000 0.319 238 V C 0.000 176.131 176.094 0.061 0.000 1.103 238 V CA -0.404 61.912 62.300 0.027 0.000 1.016 238 V CB 1.828 33.655 31.823 0.008 0.000 1.090 238 V HN 0.629 nan 8.190 nan 0.000 0.449 239 T N 1.377 115.959 114.554 0.047 0.000 2.797 239 T HA 0.578 4.928 4.350 -0.000 0.000 0.279 239 T C -0.362 174.377 174.700 0.065 0.000 0.991 239 T CA -0.312 61.831 62.100 0.071 0.000 0.979 239 T CB 1.414 70.307 68.868 0.042 0.000 0.943 239 T HN 0.682 nan 8.240 nan 0.000 0.444 240 V N 3.486 123.467 119.914 0.112 0.000 2.247 240 V HA 0.201 4.321 4.120 -0.000 0.000 0.262 240 V C 0.738 176.866 176.094 0.056 0.000 1.096 240 V CA -0.728 61.600 62.300 0.047 0.000 0.895 240 V CB 0.175 31.982 31.823 -0.026 0.000 1.141 240 V HN 0.916 nan 8.190 nan 0.000 0.478 241 E N 3.758 123.975 120.200 0.028 0.000 2.603 241 E HA 0.195 4.545 4.350 -0.000 0.000 0.242 241 E C 1.295 177.908 176.600 0.022 0.000 1.083 241 E CA 1.058 57.472 56.400 0.024 0.000 0.950 241 E CB -0.192 29.513 29.700 0.009 0.000 0.952 241 E HN 0.975 nan 8.360 nan 0.000 0.498 242 G N 2.886 111.709 108.800 0.037 0.000 2.176 242 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.232 242 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.232 242 G C 0.619 175.550 174.900 0.052 0.000 0.986 242 G CA -0.139 44.981 45.100 0.034 0.000 0.643 242 G HN 1.385 nan 8.290 nan 0.000 0.522 243 G N -1.380 107.476 108.800 0.094 0.000 2.894 243 G HA2 0.138 4.098 3.960 -0.000 0.000 0.247 243 G HA3 0.138 4.098 3.960 -0.000 0.000 0.247 243 G C -0.379 174.528 174.900 0.011 0.000 1.442 243 G CA 0.035 45.230 45.100 0.158 0.000 0.897 243 G HN 1.337 nan 8.290 nan 0.000 0.550 244 L N 0.669 121.867 121.223 -0.042 0.000 2.287 244 L HA 0.540 4.880 4.340 -0.000 0.000 0.287 244 L C 1.677 178.540 176.870 -0.011 0.000 1.022 244 L CA 0.536 55.301 54.840 -0.126 0.000 0.814 244 L CB 1.672 43.535 42.059 -0.328 0.000 1.217 244 L HN 0.941 nan 8.230 nan 0.000 0.420 245 S N 0.875 116.569 115.700 -0.010 0.000 2.555 245 S HA -0.045 4.425 4.470 -0.000 0.000 0.230 245 S C 1.437 176.061 174.600 0.039 0.000 0.978 245 S CA 0.361 58.576 58.200 0.025 0.000 0.934 245 S CB -0.171 63.041 63.200 0.021 0.000 0.766 245 S HN 0.372 nan 8.310 nan 0.000 0.533 246 V N 1.497 121.418 119.914 0.012 0.000 2.283 246 V HA -0.062 4.058 4.120 -0.000 0.000 0.243 246 V C 2.333 178.463 176.094 0.059 0.000 1.039 246 V CA 1.324 63.639 62.300 0.025 0.000 1.016 246 V CB -0.723 31.064 31.823 -0.059 0.000 0.650 246 V HN 0.381 nan 8.190 nan 0.000 0.449 247 I N 1.018 121.638 120.570 0.085 0.000 2.194 247 I HA -0.178 3.992 4.170 -0.000 0.000 0.246 247 I C 1.695 177.942 176.117 0.216 0.000 1.093 247 I CA 1.447 62.864 61.300 0.195 0.000 1.355 247 I CB -0.673 37.511 38.000 0.306 0.000 1.046 247 I HN 0.483 nan 8.210 nan 0.000 0.413 327 c N 1.876 120.292 118.600 -0.307 0.000 2.525 327 c HA 0.104 4.674 4.570 -0.000 0.000 0.279 327 c C 2.343 176.317 174.090 -0.193 0.000 1.437 327 c CA 1.114 57.281 56.329 -0.269 0.000 1.704 327 c CB -2.148 40.339 42.510 -0.038 0.000 1.672 327 c HN 0.732 nan 8.230 nan 0.000 0.582 328 T N -1.252 113.179 114.554 -0.206 0.000 3.156 328 T HA 0.143 4.493 4.350 -0.000 0.000 0.236 328 T C 0.864 175.461 174.700 -0.172 0.000 0.978 328 T CA -0.131 61.885 62.100 -0.140 0.000 1.240 328 T CB -0.594 68.215 68.868 -0.099 0.000 0.951 328 T HN 0.497 nan 8.240 nan 0.000 0.420 329 M N 2.095 121.578 119.600 -0.195 0.000 2.243 329 M HA 0.079 4.559 4.480 -0.000 0.000 0.446 329 M C -0.257 175.931 176.300 -0.188 0.000 1.421 329 M CA 0.116 55.309 55.300 -0.179 0.000 0.772 329 M CB -0.230 32.256 32.600 -0.191 0.000 2.004 329 M HN -0.080 nan 8.290 nan 0.000 0.525 330 K N 4.034 124.346 120.400 -0.147 0.000 2.448 330 K HA 0.177 4.497 4.320 -0.000 0.000 0.278 330 K C 0.493 176.998 176.600 -0.159 0.000 1.009 330 K CA 0.162 56.346 56.287 -0.172 0.000 0.995 330 K CB 0.830 33.242 32.500 -0.146 0.000 0.917 330 K HN 0.862 nan 8.250 nan 0.000 0.481 331 L N 2.241 123.342 121.223 -0.203 0.000 2.467 331 L HA 0.045 4.385 4.340 -0.000 0.000 0.213 331 L C 0.616 177.463 176.870 -0.039 0.000 1.053 331 L CA 0.098 54.864 54.840 -0.124 0.000 0.847 331 L CB -0.080 41.873 42.059 -0.177 0.000 1.075 331 L HN 0.671 nan 8.230 nan 0.000 0.479 332 H N -1.167 117.907 119.070 0.006 0.000 2.616 332 H HA 0.759 5.315 4.556 -0.000 0.000 0.353 332 H C -1.045 174.305 175.328 0.036 0.000 1.170 332 H CA -0.989 55.071 56.048 0.021 0.000 1.212 332 H CB 1.757 31.538 29.762 0.032 0.000 1.653 332 H HN -0.150 nan 8.280 nan 0.000 0.537 333 E N 0.779 121.154 120.200 0.291 0.000 2.378 333 E HA 0.228 4.578 4.350 -0.000 0.000 0.283 333 E C -1.468 175.231 176.600 0.165 0.000 0.979 333 E CA -0.714 55.811 56.400 0.209 0.000 0.795 333 E CB 1.483 31.243 29.700 0.100 0.000 1.221 333 E HN 0.772 nan 8.360 nan 0.000 0.428 334 N N 2.644 121.428 118.700 0.139 0.000 2.444 334 N HA 0.270 5.010 4.740 -0.000 0.000 0.255 334 N C 0.214 175.769 175.510 0.076 0.000 1.255 334 N CA 0.468 53.575 53.050 0.094 0.000 0.933 334 N CB 0.660 39.196 38.487 0.081 0.000 1.143 334 N HN 0.676 nan 8.380 nan 0.000 0.453 335 I N 1.211 121.821 120.570 0.066 0.000 4.046 335 I HA 0.248 4.418 4.170 -0.000 0.000 0.285 335 I C 1.648 177.840 176.117 0.126 0.000 1.183 335 I CA 0.170 61.518 61.300 0.080 0.000 1.337 335 I CB -0.303 37.734 38.000 0.061 0.000 1.478 335 I HN 0.641 nan 8.210 nan 0.000 0.452 336 A N 2.658 125.565 122.820 0.144 0.000 1.915 336 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 336 A C 1.326 178.979 177.584 0.116 0.000 1.198 336 A CA 1.609 53.786 52.037 0.234 0.000 0.647 336 A CB -1.142 17.961 19.000 0.171 0.000 0.825 336 A HN 0.657 nan 8.150 nan 0.000 0.456 337 R N -0.062 120.476 120.500 0.064 0.000 2.500 337 R HA 0.023 4.363 4.340 -0.000 0.000 0.281 337 R C -2.289 174.002 176.300 -0.016 0.000 0.953 337 R CA -0.179 55.933 56.100 0.019 0.000 1.108 337 R CB -0.439 29.873 30.300 0.020 0.000 0.901 337 R HN 0.103 nan 8.270 nan 0.000 0.410 338 P HA -0.071 nan 4.420 nan 0.000 0.231 338 P C 0.505 177.753 177.300 -0.085 0.000 1.158 338 P CA 0.967 63.997 63.100 -0.116 0.000 0.763 338 P CB 0.234 31.835 31.700 -0.163 0.000 0.805 339 S N -0.240 115.431 115.700 -0.047 0.000 2.382 339 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 339 S C 1.553 176.130 174.600 -0.039 0.000 1.027 339 S CA 1.188 59.367 58.200 -0.034 0.000 0.991 339 S CB -0.429 62.763 63.200 -0.014 0.000 0.823 339 S HN 0.117 nan 8.310 nan 0.000 0.469 340 R N 1.389 121.871 120.500 -0.031 0.000 2.363 340 R HA 0.401 4.741 4.340 -0.000 0.000 0.236 340 R C 0.052 176.315 176.300 -0.062 0.000 0.966 340 R CA -0.207 55.874 56.100 -0.031 0.000 1.100 340 R CB -0.483 29.818 30.300 0.002 0.000 1.125 340 R HN 0.294 nan 8.270 nan 0.000 0.514 341 A N 1.118 123.885 122.820 -0.089 0.000 2.309 341 A HA 0.277 4.597 4.320 -0.000 0.000 0.298 341 A C 0.203 177.688 177.584 -0.165 0.000 1.165 341 A CA -0.541 51.420 52.037 -0.127 0.000 0.821 341 A CB 0.420 19.328 19.000 -0.152 0.000 1.102 341 A HN 0.385 nan 8.150 nan 0.000 0.500 342 D N 0.493 120.734 120.400 -0.265 0.000 2.500 342 D HA 0.161 4.801 4.640 -0.000 0.000 0.217 342 D C -0.990 174.883 176.300 -0.712 0.000 1.159 342 D CA 0.269 53.975 54.000 -0.490 0.000 0.828 342 D CB 0.320 40.729 40.800 -0.652 0.000 1.039 342 D HN 0.259 nan 8.370 nan 0.000 0.512 343 F N 1.496 121.399 119.950 -0.078 0.000 2.828 343 F HA 0.311 4.837 4.527 -0.000 0.000 0.355 343 F C -1.198 174.568 175.800 -0.057 0.000 1.200 343 F CA -1.417 56.523 58.000 -0.099 0.000 1.062 343 F CB 1.184 40.068 39.000 -0.194 0.000 1.351 343 F HN -0.127 nan 8.300 nan 0.000 0.504 344 Y N 4.154 124.453 120.300 -0.002 0.000 2.328 344 Y HA 0.442 4.992 4.550 -0.000 0.000 0.336 344 Y C -0.619 175.230 175.900 -0.084 0.000 0.960 344 Y CA -0.690 57.364 58.100 -0.076 0.000 1.134 344 Y CB 0.988 39.416 38.460 -0.053 0.000 1.166 344 Y HN 0.522 nan 8.280 nan 0.000 0.464 345 N N 8.716 127.408 118.700 -0.014 0.000 2.626 345 N HA 0.257 4.997 4.740 -0.000 0.000 0.242 345 N C -2.457 172.893 175.510 -0.266 0.000 1.005 345 N CA -2.153 50.762 53.050 -0.224 0.000 0.905 345 N CB 1.846 40.226 38.487 -0.178 0.000 1.128 345 N HN 0.447 nan 8.380 nan 0.000 0.512 346 P HA -0.132 nan 4.420 nan 0.000 0.219 346 P C 0.127 177.482 177.300 0.090 0.000 1.145 346 P CA 1.506 64.468 63.100 -0.230 0.000 0.813 346 P CB 0.340 31.863 31.700 -0.295 0.000 0.771 347 K N -2.759 117.662 120.400 0.036 0.000 2.469 347 K HA 0.448 4.768 4.320 -0.000 0.000 0.204 347 K C 0.908 177.566 176.600 0.097 0.000 1.047 347 K CA 0.179 56.525 56.287 0.098 0.000 1.072 347 K CB 0.943 33.456 32.500 0.023 0.000 0.863 347 K HN -0.007 nan 8.250 nan 0.000 0.530 348 A N 0.492 123.317 122.820 0.008 0.000 2.664 348 A HA 0.486 4.806 4.320 -0.000 0.000 0.222 348 A C 0.562 177.910 177.584 -0.393 0.000 1.320 348 A CA 0.336 52.314 52.037 -0.098 0.000 1.029 348 A CB 0.722 19.653 19.000 -0.115 0.000 1.318 348 A HN 0.284 nan 8.150 nan 0.000 0.589 349 G N 0.125 108.412 108.800 -0.855 0.000 2.566 349 G HA2 0.221 4.181 3.960 -0.000 0.000 0.599 349 G HA3 0.221 4.181 3.960 -0.000 0.000 0.599 349 G C -0.467 174.103 174.900 -0.550 0.000 1.292 349 G CA -0.236 44.013 45.100 -1.419 0.000 0.922 349 G HN 1.269 nan 8.290 nan 0.000 0.514 350 R N -1.429 118.790 120.500 -0.468 0.000 2.950 350 R HA 0.900 5.240 4.340 -0.000 0.000 0.253 350 R C -0.723 175.385 176.300 -0.321 0.000 1.168 350 R CA -1.185 54.764 56.100 -0.252 0.000 1.014 350 R CB 1.510 31.664 30.300 -0.243 0.000 1.228 350 R HN 0.670 nan 8.270 nan 0.000 0.487 351 I N 0.412 120.858 120.570 -0.207 0.000 2.533 351 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 351 I C -0.819 175.226 176.117 -0.121 0.000 1.056 351 I CA -0.856 60.325 61.300 -0.198 0.000 1.057 351 I CB 2.375 40.299 38.000 -0.127 0.000 1.240 351 I HN 0.637 nan 8.210 nan 0.000 0.423 352 S N 3.424 119.062 115.700 -0.102 0.000 2.482 352 S HA 0.672 5.142 4.470 -0.000 0.000 0.303 352 S C -0.638 173.971 174.600 0.014 0.000 1.091 352 S CA -0.231 57.945 58.200 -0.041 0.000 1.057 352 S CB 1.384 64.586 63.200 0.003 0.000 1.031 352 S HN 0.587 nan 8.310 nan 0.000 0.485 353 T N 4.476 119.032 114.554 0.004 0.000 2.841 353 T HA 0.561 4.911 4.350 -0.000 0.000 0.283 353 T C -1.341 173.384 174.700 0.042 0.000 1.000 353 T CA -0.414 61.707 62.100 0.035 0.000 0.977 353 T CB 1.259 70.142 68.868 0.025 0.000 0.979 353 T HN 0.490 nan 8.240 nan 0.000 0.446 354 L N 5.110 126.375 121.223 0.069 0.000 2.401 354 L HA 0.572 4.912 4.340 -0.000 0.000 0.263 354 L C -0.667 176.259 176.870 0.093 0.000 1.004 354 L CA -0.350 54.535 54.840 0.074 0.000 0.881 354 L CB 0.331 42.439 42.059 0.083 0.000 1.219 354 L HN 0.783 nan 8.230 nan 0.000 0.441 355 N N 0.762 119.515 118.700 0.089 0.000 3.091 355 N HA 0.410 5.150 4.740 -0.000 0.000 0.329 355 N C 0.687 176.272 175.510 0.124 0.000 1.430 355 N CA -0.215 52.906 53.050 0.119 0.000 0.755 355 N CB 0.569 39.127 38.487 0.117 0.000 1.626 355 N HN 0.119 nan 8.380 nan 0.000 0.614 356 S N -0.932 114.880 115.700 0.186 0.000 2.406 356 S HA -0.176 4.293 4.470 -0.000 0.000 0.242 356 S C 1.555 176.201 174.600 0.077 0.000 1.079 356 S CA 1.448 59.745 58.200 0.160 0.000 1.133 356 S CB -0.524 62.866 63.200 0.316 0.000 1.005 356 S HN 0.476 nan 8.310 nan 0.000 0.443 357 L N 0.889 122.159 121.223 0.079 0.000 2.275 357 L HA -0.033 4.307 4.340 -0.000 0.000 0.215 357 L C 2.438 179.323 176.870 0.026 0.000 1.119 357 L CA 1.827 56.691 54.840 0.041 0.000 0.790 357 L CB -2.174 39.908 42.059 0.039 0.000 0.919 357 L HN 0.461 nan 8.230 nan 0.000 0.443 358 T N -0.792 113.783 114.554 0.036 0.000 2.901 358 T HA 0.020 4.369 4.350 -0.000 0.000 0.252 358 T C 0.853 175.567 174.700 0.023 0.000 1.035 358 T CA 0.238 62.354 62.100 0.027 0.000 1.142 358 T CB 0.121 69.009 68.868 0.034 0.000 0.869 358 T HN -0.006 nan 8.240 nan 0.000 0.442 359 L N 2.854 124.098 121.223 0.036 0.000 2.408 359 L HA 0.439 4.779 4.340 -0.000 0.000 0.257 359 L C -2.323 174.560 176.870 0.022 0.000 1.053 359 L CA -2.568 52.288 54.840 0.027 0.000 0.922 359 L CB 1.488 43.575 42.059 0.047 0.000 1.261 359 L HN -0.175 nan 8.230 nan 0.000 0.458 360 P HA -0.248 nan 4.420 nan 0.000 0.218 360 P C 1.496 178.756 177.300 -0.066 0.000 1.152 360 P CA 2.063 65.137 63.100 -0.044 0.000 0.857 360 P CB 0.281 31.947 31.700 -0.057 0.000 0.787 361 A N -0.546 122.253 122.820 -0.035 0.000 1.948 361 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 361 A C 2.113 179.704 177.584 0.013 0.000 1.177 361 A CA 1.576 53.603 52.037 -0.016 0.000 0.636 361 A CB -1.726 17.320 19.000 0.077 0.000 0.815 361 A HN 0.166 nan 8.150 nan 0.000 0.449 362 L N -1.262 120.030 121.223 0.115 0.000 2.349 362 L HA -0.181 4.159 4.340 -0.000 0.000 0.220 362 L C 2.651 179.560 176.870 0.066 0.000 1.130 362 L CA 1.364 56.326 54.840 0.203 0.000 0.791 362 L CB -0.520 41.651 42.059 0.187 0.000 0.918 362 L HN 0.456 nan 8.230 nan 0.000 0.444 363 R N 0.385 120.823 120.500 -0.104 0.000 2.120 363 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 363 R C 2.073 178.194 176.300 -0.298 0.000 1.123 363 R CA 1.308 57.228 56.100 -0.300 0.000 0.975 363 R CB 0.017 30.072 30.300 -0.409 0.000 0.866 363 R HN 0.497 nan 8.270 nan 0.000 0.446 364 Q N -1.257 118.248 119.800 -0.492 0.000 2.451 364 Q HA -0.043 4.297 4.340 -0.000 0.000 0.206 364 Q C 0.333 175.834 176.000 -0.831 0.000 0.947 364 Q CA 0.588 55.971 55.803 -0.701 0.000 0.937 364 Q CB 0.453 28.597 28.738 -0.989 0.000 1.025 364 Q HN 0.338 nan 8.270 nan 0.000 0.511 365 F N -1.069 118.851 119.950 -0.050 0.000 2.706 365 F HA 0.332 4.859 4.527 -0.000 0.000 0.313 365 F C 1.123 176.894 175.800 -0.048 0.000 1.096 365 F CA -0.145 57.802 58.000 -0.089 0.000 1.219 365 F CB 0.495 39.451 39.000 -0.073 0.000 1.051 365 F HN -0.049 nan 8.300 nan 0.000 0.568 366 G N 2.325 111.204 108.800 0.130 0.000 2.372 366 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.297 366 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.297 366 G C -0.548 174.428 174.900 0.126 0.000 1.005 366 G CA 0.188 45.361 45.100 0.121 0.000 1.173 366 G HN 0.347 nan 8.290 nan 0.000 0.511 367 L N -0.052 121.280 121.223 0.181 0.000 2.445 367 L HA 0.754 5.094 4.340 -0.000 0.000 0.262 367 L C 0.097 177.073 176.870 0.175 0.000 0.974 367 L CA -0.597 54.333 54.840 0.148 0.000 0.822 367 L CB 2.623 44.740 42.059 0.096 0.000 1.339 367 L HN 0.508 nan 8.230 nan 0.000 0.409 368 S N 1.196 116.998 115.700 0.170 0.000 2.541 368 S HA 0.919 5.389 4.470 -0.000 0.000 0.280 368 S C -0.899 173.814 174.600 0.189 0.000 1.112 368 S CA -0.714 57.588 58.200 0.169 0.000 0.925 368 S CB 2.281 65.573 63.200 0.154 0.000 1.067 368 S HN 0.746 nan 8.310 nan 0.000 0.479 369 A N 1.763 124.688 122.820 0.175 0.000 2.331 369 A HA 0.801 5.121 4.320 -0.000 0.000 0.320 369 A C -0.588 177.078 177.584 0.137 0.000 1.138 369 A CA -0.677 51.476 52.037 0.193 0.000 0.790 369 A CB 1.501 20.619 19.000 0.197 0.000 1.206 369 A HN 0.872 nan 8.150 nan 0.000 0.470 370 Q N 2.040 121.913 119.800 0.121 0.000 2.275 370 Q HA 0.372 4.712 4.340 -0.000 0.000 0.266 370 Q C -1.967 174.094 176.000 0.101 0.000 1.002 370 Q CA -0.402 55.464 55.803 0.105 0.000 0.761 370 Q CB 1.529 30.337 28.738 0.116 0.000 1.255 370 Q HN 0.844 nan 8.270 nan 0.000 0.446 371 Y N 3.364 123.613 120.300 -0.084 0.000 2.299 371 Y HA 0.526 5.075 4.550 -0.000 0.000 0.326 371 Y C -0.877 174.865 175.900 -0.262 0.000 1.164 371 Y CA -0.841 57.160 58.100 -0.164 0.000 1.234 371 Y CB 1.112 39.507 38.460 -0.109 0.000 1.219 371 Y HN 0.374 nan 8.280 nan 0.000 0.497 372 V N 6.597 126.226 119.914 -0.476 0.000 2.443 372 V HA 0.242 4.362 4.120 -0.000 0.000 0.293 372 V C -0.785 174.806 176.094 -0.838 0.000 1.021 372 V CA -0.871 60.974 62.300 -0.758 0.000 0.848 372 V CB 1.242 32.407 31.823 -1.097 0.000 0.998 372 V HN 0.531 nan 8.190 nan 0.000 0.424 373 V N 6.237 125.754 119.914 -0.663 0.000 2.328 373 V HA 0.430 4.550 4.120 -0.000 0.000 0.278 373 V C -0.318 175.541 176.094 -0.390 0.000 1.021 373 V CA -0.439 61.565 62.300 -0.494 0.000 0.838 373 V CB 1.612 33.171 31.823 -0.440 0.000 0.999 373 V HN 0.611 nan 8.190 nan 0.000 0.447 374 L N 6.997 128.108 121.223 -0.187 0.000 2.353 374 L HA 0.509 4.849 4.340 -0.000 0.000 0.270 374 L C -0.189 176.711 176.870 0.051 0.000 1.003 374 L CA -0.248 54.514 54.840 -0.130 0.000 0.862 374 L CB 0.783 42.858 42.059 0.026 0.000 1.221 374 L HN 0.573 nan 8.230 nan 0.000 0.430 375 Y N 2.693 122.987 120.300 -0.010 0.000 2.379 375 Y HA 0.020 4.570 4.550 -0.000 0.000 0.354 375 Y C 1.182 177.088 175.900 0.010 0.000 1.269 375 Y CA -0.665 57.437 58.100 0.002 0.000 1.532 375 Y CB 0.549 39.013 38.460 0.008 0.000 1.371 375 Y HN 0.513 nan 8.280 nan 0.000 0.666 376 R N 1.168 121.783 120.500 0.191 0.000 2.640 376 R HA -0.126 4.214 4.340 -0.000 0.000 0.270 376 R C 0.199 176.551 176.300 0.087 0.000 1.024 376 R CA 0.673 56.835 56.100 0.103 0.000 1.085 376 R CB -0.020 30.317 30.300 0.062 0.000 0.963 376 R HN 0.895 nan 8.270 nan 0.000 0.426 377 N N 0.103 118.840 118.700 0.061 0.000 2.853 377 N HA -0.204 4.536 4.740 -0.000 0.000 0.239 377 N C 0.056 175.591 175.510 0.041 0.000 0.967 377 N CA 1.658 54.735 53.050 0.045 0.000 0.973 377 N CB -1.072 37.437 38.487 0.037 0.000 1.104 377 N HN 0.810 nan 8.380 nan 0.000 0.602 378 G N -0.448 108.383 108.800 0.051 0.000 2.636 378 G HA2 0.519 4.479 3.960 -0.000 0.000 0.246 378 G HA3 0.519 4.479 3.960 -0.000 0.000 0.246 378 G C -0.078 174.831 174.900 0.015 0.000 1.216 378 G CA -0.108 45.002 45.100 0.017 0.000 0.854 378 G HN 0.258 nan 8.290 nan 0.000 0.572 379 I N -0.892 119.674 120.570 -0.007 0.000 2.894 379 I HA 0.228 4.398 4.170 -0.000 0.000 0.302 379 I C -1.401 174.738 176.117 0.037 0.000 1.188 379 I CA -0.811 60.506 61.300 0.030 0.000 1.014 379 I CB 3.151 41.167 38.000 0.027 0.000 1.242 379 I HN 0.596 nan 8.210 nan 0.000 0.430 380 Y N 4.578 124.832 120.300 -0.075 0.000 2.944 380 Y HA 0.238 4.788 4.550 -0.000 0.000 0.335 380 Y C 0.644 176.461 175.900 -0.137 0.000 1.075 380 Y CA -1.035 56.971 58.100 -0.157 0.000 1.240 380 Y CB 0.936 39.357 38.460 -0.065 0.000 1.167 380 Y HN 0.736 nan 8.280 nan 0.000 0.555 381 S N 4.687 120.411 115.700 0.040 0.000 2.711 381 S HA -0.084 4.386 4.470 -0.000 0.000 0.320 381 S C -2.657 171.951 174.600 0.014 0.000 1.240 381 S CA -1.077 57.112 58.200 -0.018 0.000 1.034 381 S CB 0.041 63.184 63.200 -0.094 0.000 0.741 381 S HN 0.525 nan 8.310 nan 0.000 0.496 382 P HA 0.042 nan 4.420 nan 0.000 0.259 382 P C 0.086 177.505 177.300 0.200 0.000 1.163 382 P CA 0.866 64.049 63.100 0.138 0.000 0.760 382 P CB 0.100 31.858 31.700 0.097 0.000 0.762 383 H N 1.558 120.574 119.070 -0.089 0.000 3.161 383 H HA 0.752 5.307 4.556 -0.000 0.000 0.285 383 H C -1.086 174.282 175.328 0.066 0.000 1.588 383 H CA -0.849 55.108 56.048 -0.152 0.000 1.218 383 H CB 0.729 30.324 29.762 -0.277 0.000 1.841 383 H HN 0.565 nan 8.280 nan 0.000 0.623 384 W N -0.388 120.849 121.300 -0.106 0.000 3.057 384 W HA 0.537 5.197 4.660 -0.000 0.000 0.328 384 W C -2.310 174.191 176.519 -0.030 0.000 1.232 384 W CA -0.778 56.487 57.345 -0.134 0.000 1.187 384 W CB 0.172 29.599 29.460 -0.055 0.000 1.417 384 W HN 0.509 nan 8.180 nan 0.000 0.569 385 N N 1.755 120.628 118.700 0.288 0.000 2.426 385 N HA 0.407 5.147 4.740 -0.000 0.000 0.275 385 N C 0.378 176.092 175.510 0.340 0.000 1.019 385 N CA -0.577 52.595 53.050 0.203 0.000 0.941 385 N CB 1.602 40.159 38.487 0.117 0.000 1.123 385 N HN 0.407 nan 8.380 nan 0.000 0.486 386 L N 1.746 123.131 121.223 0.271 0.000 2.072 386 L HA 0.006 4.346 4.340 -0.000 0.000 0.205 386 L C 0.829 177.776 176.870 0.129 0.000 1.079 386 L CA 1.297 56.293 54.840 0.260 0.000 0.752 386 L CB -0.497 41.683 42.059 0.201 0.000 0.906 386 L HN 0.757 nan 8.230 nan 0.000 0.436 387 N N -1.073 117.661 118.700 0.058 0.000 2.553 387 N HA 0.580 5.320 4.740 -0.000 0.000 0.298 387 N C -0.374 175.182 175.510 0.077 0.000 1.596 387 N CA 0.080 53.157 53.050 0.046 0.000 0.910 387 N CB 0.908 39.384 38.487 -0.018 0.000 1.336 387 N HN 0.097 nan 8.380 nan 0.000 0.497 388 A N 0.371 123.238 122.820 0.079 0.000 2.581 388 A HA 0.318 4.638 4.320 -0.000 0.000 0.294 388 A C -1.498 176.117 177.584 0.052 0.000 1.035 388 A CA -0.968 51.121 52.037 0.086 0.000 0.684 388 A CB 0.798 19.864 19.000 0.109 0.000 1.282 388 A HN 0.236 nan 8.150 nan 0.000 0.417 389 N N 0.250 118.968 118.700 0.031 0.000 2.379 389 N HA 0.718 5.458 4.740 -0.000 0.000 0.260 389 N C -0.448 175.069 175.510 0.012 0.000 1.254 389 N CA 0.064 53.103 53.050 -0.018 0.000 0.958 389 N CB 1.270 39.734 38.487 -0.039 0.000 1.208 389 N HN 0.611 nan 8.380 nan 0.000 0.532 390 S N -0.107 115.583 115.700 -0.016 0.000 2.562 390 S HA 0.309 4.779 4.470 -0.000 0.000 0.274 390 S C -0.987 173.608 174.600 -0.010 0.000 1.160 390 S CA -0.735 57.478 58.200 0.022 0.000 0.933 390 S CB 1.618 64.836 63.200 0.029 0.000 1.100 390 S HN 0.225 nan 8.310 nan 0.000 0.468 391 V N 4.147 124.086 119.914 0.042 0.000 2.334 391 V HA 0.489 4.609 4.120 -0.000 0.000 0.281 391 V C -0.395 175.664 176.094 -0.058 0.000 1.016 391 V CA -0.466 61.830 62.300 -0.007 0.000 0.832 391 V CB 0.950 32.818 31.823 0.075 0.000 0.999 391 V HN 0.790 nan 8.190 nan 0.000 0.439 392 I N 5.150 125.662 120.570 -0.097 0.000 2.353 392 I HA 0.395 4.565 4.170 -0.000 0.000 0.293 392 I C -0.925 175.161 176.117 -0.052 0.000 0.992 392 I CA -0.608 60.655 61.300 -0.061 0.000 1.268 392 I CB 1.214 39.183 38.000 -0.052 0.000 1.387 392 I HN 0.586 nan 8.210 nan 0.000 0.478 393 Y N 6.340 126.545 120.300 -0.160 0.000 2.338 393 Y HA 0.455 5.005 4.550 -0.000 0.000 0.333 393 Y C -0.702 175.220 175.900 0.037 0.000 0.968 393 Y CA -0.928 57.102 58.100 -0.116 0.000 1.123 393 Y CB 1.462 39.816 38.460 -0.176 0.000 1.165 393 Y HN 0.223 nan 8.280 nan 0.000 0.452 394 V N 6.564 126.191 119.914 -0.479 0.000 2.387 394 V HA 0.083 4.203 4.120 -0.000 0.000 0.260 394 V C 0.999 176.811 176.094 -0.471 0.000 1.054 394 V CA 0.752 62.883 62.300 -0.281 0.000 0.967 394 V CB 0.433 32.144 31.823 -0.188 0.000 1.036 394 V HN 0.990 nan 8.190 nan 0.000 0.481 395 T N 1.772 116.239 114.554 -0.145 0.000 3.054 395 T HA 0.122 4.472 4.350 -0.000 0.000 0.259 395 T C 0.778 175.499 174.700 0.034 0.000 1.092 395 T CA 0.155 62.237 62.100 -0.030 0.000 1.121 395 T CB 0.375 69.307 68.868 0.107 0.000 0.912 395 T HN 0.510 nan 8.240 nan 0.000 0.489 396 R N 0.226 120.764 120.500 0.063 0.000 2.644 396 R HA 0.494 4.834 4.340 -0.000 0.000 0.257 396 R C -0.159 176.188 176.300 0.079 0.000 1.082 396 R CA 0.519 56.662 56.100 0.072 0.000 0.927 396 R CB 1.146 31.506 30.300 0.100 0.000 1.258 396 R HN 0.617 nan 8.270 nan 0.000 0.459 397 G N 2.592 111.426 108.800 0.057 0.000 2.451 397 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.208 397 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.208 397 G C -1.318 173.605 174.900 0.040 0.000 1.248 397 G CA 0.085 45.220 45.100 0.059 0.000 0.989 397 G HN 0.811 nan 8.290 nan 0.000 0.559 398 K N -1.508 118.917 120.400 0.042 0.000 2.735 398 K HA 0.634 4.954 4.320 -0.000 0.000 0.295 398 K C -0.102 176.515 176.600 0.027 0.000 1.052 398 K CA 0.243 56.545 56.287 0.025 0.000 0.853 398 K CB 1.099 33.614 32.500 0.025 0.000 1.535 398 K HN 2.559 nan 8.250 nan 0.000 0.383 399 G N 0.761 109.573 108.800 0.020 0.000 2.333 399 G HA2 0.323 4.283 3.960 -0.000 0.000 0.288 399 G HA3 0.323 4.283 3.960 -0.000 0.000 0.288 399 G C -2.203 172.712 174.900 0.026 0.000 1.286 399 G CA -0.886 44.228 45.100 0.023 0.000 0.865 399 G HN 0.487 nan 8.290 nan 0.000 0.506 400 R N -0.754 119.764 120.500 0.030 0.000 2.514 400 R HA 0.753 5.093 4.340 -0.000 0.000 0.301 400 R C -0.951 175.385 176.300 0.059 0.000 0.962 400 R CA -0.433 55.692 56.100 0.041 0.000 0.882 400 R CB 1.795 32.114 30.300 0.030 0.000 1.143 400 R HN 0.596 nan 8.270 nan 0.000 0.452 401 V N 4.764 124.752 119.914 0.123 0.000 2.588 401 V HA 0.604 4.724 4.120 -0.000 0.000 0.304 401 V C -0.346 175.882 176.094 0.223 0.000 1.042 401 V CA -0.857 61.543 62.300 0.167 0.000 0.877 401 V CB 2.012 33.964 31.823 0.216 0.000 0.996 401 V HN 0.680 nan 8.190 nan 0.000 0.425 402 R N 2.744 123.333 120.500 0.149 0.000 2.513 402 R HA 0.788 5.128 4.340 -0.000 0.000 0.301 402 R C -1.638 174.738 176.300 0.127 0.000 0.968 402 R CA -0.581 55.600 56.100 0.135 0.000 0.872 402 R CB 2.404 32.748 30.300 0.073 0.000 1.177 402 R HN 0.530 nan 8.270 nan 0.000 0.444 403 V N 4.160 124.176 119.914 0.171 0.000 2.409 403 V HA 0.319 4.439 4.120 -0.000 0.000 0.290 403 V C -0.314 175.850 176.094 0.117 0.000 1.017 403 V CA -0.848 61.542 62.300 0.150 0.000 0.841 403 V CB 1.848 33.792 31.823 0.201 0.000 1.003 403 V HN 0.444 nan 8.190 nan 0.000 0.426 404 V N 5.831 125.771 119.914 0.044 0.000 2.472 404 V HA 0.486 4.606 4.120 -0.000 0.000 0.290 404 V C 0.241 176.188 176.094 -0.244 0.000 1.037 404 V CA -0.667 61.600 62.300 -0.056 0.000 0.908 404 V CB 1.789 33.583 31.823 -0.047 0.000 0.985 404 V HN 1.011 nan 8.190 nan 0.000 0.454 408 G N 1.492 110.216 108.800 -0.128 0.000 2.249 408 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.273 408 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.273 408 G C -0.322 174.538 174.900 -0.067 0.000 1.036 408 G CA 0.922 45.969 45.100 -0.088 0.000 0.824 408 G HN 0.392 nan 8.290 nan 0.000 0.504 409 N N -0.720 117.928 118.700 -0.086 0.000 2.453 409 N HA 0.705 5.445 4.740 -0.000 0.000 0.290 409 N C -0.150 175.333 175.510 -0.045 0.000 1.250 409 N CA -0.433 52.585 53.050 -0.053 0.000 0.815 409 N CB 1.535 39.995 38.487 -0.045 0.000 1.381 409 N HN 0.402 nan 8.380 nan 0.000 0.510 410 A N 1.013 123.826 122.820 -0.011 0.000 2.444 410 A HA 0.287 4.607 4.320 -0.000 0.000 0.332 410 A C 1.203 178.818 177.584 0.051 0.000 1.430 410 A CA -0.677 51.372 52.037 0.021 0.000 0.975 410 A CB -0.435 18.574 19.000 0.015 0.000 1.147 410 A HN 0.607 nan 8.150 nan 0.000 0.524 411 V N 0.847 120.822 119.914 0.102 0.000 2.490 411 V HA 0.076 4.196 4.120 -0.000 0.000 0.250 411 V C 0.628 176.846 176.094 0.207 0.000 1.061 411 V CA 1.359 63.755 62.300 0.160 0.000 1.064 411 V CB -1.021 30.958 31.823 0.259 0.000 0.670 411 V HN 0.754 nan 8.190 nan 0.000 0.461 412 F N 0.815 120.794 119.950 0.049 0.000 2.569 412 F HA 0.708 5.235 4.527 -0.000 0.000 0.312 412 F C -1.396 174.413 175.800 0.014 0.000 1.109 412 F CA -1.263 56.754 58.000 0.028 0.000 0.919 412 F CB 2.020 41.035 39.000 0.024 0.000 1.211 412 F HN 0.132 nan 8.300 nan 0.000 0.446 413 D N 3.726 123.686 120.400 -0.734 0.000 2.738 413 D HA 0.615 5.255 4.640 -0.000 0.000 0.218 413 D C -0.606 175.309 176.300 -0.642 0.000 1.345 413 D CA 0.316 54.040 54.000 -0.461 0.000 0.943 413 D CB 1.506 42.196 40.800 -0.184 0.000 1.514 413 D HN 1.041 nan 8.370 nan 0.000 0.585 414 G N 1.875 110.401 108.800 -0.458 0.000 2.317 414 G HA2 0.284 4.244 3.960 -0.000 0.000 0.293 414 G HA3 0.284 4.244 3.960 -0.000 0.000 0.293 414 G C -1.246 173.623 174.900 -0.052 0.000 1.287 414 G CA -0.875 44.056 45.100 -0.282 0.000 0.850 414 G HN 0.305 nan 8.290 nan 0.000 0.515 415 E N -0.898 119.294 120.200 -0.013 0.000 2.392 415 E HA 0.513 4.863 4.350 -0.000 0.000 0.259 415 E C -0.801 175.863 176.600 0.107 0.000 1.108 415 E CA -0.187 56.238 56.400 0.042 0.000 0.916 415 E CB 1.987 31.700 29.700 0.023 0.000 0.989 415 E HN 0.440 nan 8.360 nan 0.000 0.432 416 L N 1.903 123.170 121.223 0.073 0.000 2.555 416 L HA 0.217 4.557 4.340 -0.000 0.000 0.264 416 L C -0.371 176.506 176.870 0.011 0.000 0.972 416 L CA -0.231 54.641 54.840 0.054 0.000 0.876 416 L CB 1.016 43.084 42.059 0.015 0.000 1.216 416 L HN 0.502 nan 8.230 nan 0.000 0.415 417 R N 2.272 122.781 120.500 0.015 0.000 2.606 417 R HA 0.563 4.903 4.340 -0.000 0.000 0.249 417 R C -0.024 176.260 176.300 -0.025 0.000 1.127 417 R CA -0.974 55.129 56.100 0.005 0.000 1.133 417 R CB 0.541 30.854 30.300 0.020 0.000 1.243 417 R HN 0.515 nan 8.270 nan 0.000 0.558 418 R N 0.380 120.868 120.500 -0.019 0.000 2.853 418 R HA 0.126 4.466 4.340 -0.000 0.000 0.238 418 R C -0.537 175.729 176.300 -0.057 0.000 1.538 418 R CA 0.883 56.953 56.100 -0.049 0.000 1.166 418 R CB -0.725 29.572 30.300 -0.005 0.000 1.201 418 R HN 0.997 nan 8.270 nan 0.000 0.606 419 G N 2.736 111.456 108.800 -0.133 0.000 2.500 419 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.227 419 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.227 419 G C -0.798 174.180 174.900 0.130 0.000 1.157 419 G CA -0.712 44.380 45.100 -0.012 0.000 0.945 419 G HN 0.534 nan 8.290 nan 0.000 0.518 420 Q N -0.864 118.953 119.800 0.029 0.000 2.456 420 Q HA 0.745 5.084 4.340 -0.000 0.000 0.284 420 Q C -1.531 174.546 176.000 0.127 0.000 1.061 420 Q CA -1.069 54.844 55.803 0.185 0.000 0.799 420 Q CB 2.884 31.677 28.738 0.092 0.000 1.445 420 Q HN 0.166 nan 8.270 nan 0.000 0.411 421 L N 1.990 123.264 121.223 0.084 0.000 2.333 421 L HA 0.553 4.893 4.340 -0.000 0.000 0.280 421 L C -1.754 174.976 176.870 -0.233 0.000 1.004 421 L CA -0.562 54.158 54.840 -0.200 0.000 0.820 421 L CB 1.682 43.255 42.059 -0.810 0.000 1.247 421 L HN 0.508 nan 8.230 nan 0.000 0.416 422 L N 5.457 126.524 121.223 -0.260 0.000 2.381 422 L HA 0.642 4.982 4.340 -0.000 0.000 0.274 422 L C -1.074 175.623 176.870 -0.288 0.000 0.988 422 L CA -0.392 54.239 54.840 -0.348 0.000 0.824 422 L CB 2.044 43.809 42.059 -0.490 0.000 1.263 422 L HN 0.319 nan 8.230 nan 0.000 0.410 423 V N 5.672 125.424 119.914 -0.271 0.000 2.498 423 V HA 0.423 4.543 4.120 -0.000 0.000 0.279 423 V C -0.272 175.693 176.094 -0.215 0.000 1.048 423 V CA -0.464 61.714 62.300 -0.204 0.000 0.967 423 V CB 1.552 33.277 31.823 -0.163 0.000 0.988 423 V HN 0.526 nan 8.190 nan 0.000 0.473 424 V N 7.069 126.873 119.914 -0.184 0.000 2.320 424 V HA 0.288 4.408 4.120 -0.000 0.000 0.268 424 V C -2.401 173.546 176.094 -0.244 0.000 1.021 424 V CA -1.800 60.396 62.300 -0.174 0.000 0.813 424 V CB 1.179 32.937 31.823 -0.108 0.000 1.054 424 V HN 0.740 nan 8.190 nan 0.000 0.444 425 P HA -0.042 nan 4.420 nan 0.000 0.266 425 P C 0.933 178.007 177.300 -0.377 0.000 1.186 425 P CA 0.526 63.193 63.100 -0.722 0.000 0.767 425 P CB 0.660 31.274 31.700 -1.810 0.000 0.820 426 Q N 3.413 123.111 119.800 -0.170 0.000 1.270 426 Q HA -0.379 3.960 4.340 -0.000 0.000 0.686 426 Q C 1.205 177.288 176.000 0.139 0.000 0.964 426 Q CA 2.467 58.279 55.803 0.015 0.000 0.837 426 Q CB -0.735 28.025 28.738 0.036 0.000 0.915 426 Q HN 0.455 nan 8.270 nan 0.000 0.313 427 N N -0.663 118.142 118.700 0.174 0.000 2.586 427 N HA -0.084 4.656 4.740 -0.000 0.000 0.191 427 N C -0.253 175.348 175.510 0.152 0.000 1.085 427 N CA -0.283 52.835 53.050 0.114 0.000 0.921 427 N CB -0.280 38.188 38.487 -0.030 0.000 0.954 427 N HN 0.154 nan 8.380 nan 0.000 0.448 428 F N 0.873 120.795 119.950 -0.047 0.000 2.628 428 F HA -0.041 4.486 4.527 -0.000 0.000 0.362 428 F C 0.743 176.541 175.800 -0.003 0.000 1.148 428 F CA -0.727 57.245 58.000 -0.046 0.000 1.352 428 F CB 0.506 39.488 39.000 -0.030 0.000 1.081 428 F HN -0.253 nan 8.300 nan 0.000 0.605 429 V N 4.695 124.675 119.914 0.110 0.000 2.406 429 V HA 0.228 4.348 4.120 -0.000 0.000 0.272 429 V C -0.217 175.899 176.094 0.036 0.000 1.043 429 V CA -0.547 61.821 62.300 0.114 0.000 0.915 429 V CB 1.277 33.155 31.823 0.092 0.000 0.988 429 V HN 0.492 nan 8.190 nan 0.000 0.466 430 V N 5.272 125.119 119.914 -0.112 0.000 2.459 430 V HA 0.939 5.059 4.120 -0.000 0.000 0.295 430 V C 0.019 176.007 176.094 -0.175 0.000 1.029 430 V CA -0.068 62.132 62.300 -0.167 0.000 0.874 430 V CB 1.520 33.191 31.823 -0.254 0.000 0.985 430 V HN 1.087 nan 8.190 nan 0.000 0.438 431 A N 5.527 128.331 122.820 -0.026 0.000 2.427 431 A HA 0.970 5.290 4.320 -0.000 0.000 0.298 431 A C -1.327 176.289 177.584 0.055 0.000 1.036 431 A CA -0.650 51.410 52.037 0.037 0.000 0.701 431 A CB 1.818 20.850 19.000 0.054 0.000 1.250 431 A HN 0.981 nan 8.150 nan 0.000 0.412 432 E N 1.036 121.288 120.200 0.086 0.000 2.335 432 E HA 0.482 4.832 4.350 -0.000 0.000 0.280 432 E C -0.911 175.748 176.600 0.098 0.000 0.918 432 E CA -0.610 55.834 56.400 0.073 0.000 0.765 432 E CB 1.294 31.003 29.700 0.014 0.000 1.218 432 E HN 0.615 nan 8.360 nan 0.000 0.425 433 Q N 1.703 121.544 119.800 0.067 0.000 2.256 433 Q HA 0.613 4.953 4.340 -0.000 0.000 0.257 433 Q C 0.168 176.203 176.000 0.059 0.000 0.936 433 Q CA -0.806 55.036 55.803 0.064 0.000 0.903 433 Q CB 1.201 29.968 28.738 0.047 0.000 1.263 433 Q HN 0.804 nan 8.270 nan 0.000 0.440 434 G N 1.608 110.449 108.800 0.069 0.000 2.750 434 G HA2 0.355 4.315 3.960 -0.000 0.000 0.250 434 G HA3 0.355 4.315 3.960 -0.000 0.000 0.250 434 G C 0.010 174.945 174.900 0.058 0.000 1.230 434 G CA 0.106 45.250 45.100 0.073 0.000 0.883 434 G HN 0.725 nan 8.290 nan 0.000 0.573 435 G N -1.827 107.008 108.800 0.058 0.000 2.887 435 G HA2 0.448 4.408 3.960 -0.000 0.000 0.277 435 G HA3 0.448 4.408 3.960 -0.000 0.000 0.277 435 G C 0.708 175.636 174.900 0.046 0.000 1.346 435 G CA -0.169 44.958 45.100 0.045 0.000 1.058 435 G HN 0.419 nan 8.290 nan 0.000 0.535 436 E N -0.179 120.042 120.200 0.035 0.000 2.097 436 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 436 E C 1.238 177.857 176.600 0.031 0.000 1.000 436 E CA 1.058 57.475 56.400 0.029 0.000 0.804 436 E CB 0.108 29.820 29.700 0.021 0.000 0.740 436 E HN 0.314 nan 8.360 nan 0.000 0.454 437 Q N 0.229 120.050 119.800 0.034 0.000 2.526 437 Q HA 0.292 4.632 4.340 -0.000 0.000 0.353 437 Q C 0.487 176.521 176.000 0.056 0.000 0.977 437 Q CA 0.197 56.020 55.803 0.034 0.000 1.027 437 Q CB 0.400 29.154 28.738 0.027 0.000 1.272 437 Q HN 0.283 nan 8.270 nan 0.000 0.420 438 G N 1.321 110.168 108.800 0.078 0.000 2.598 438 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.269 438 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.269 438 G C -0.716 174.250 174.900 0.110 0.000 1.289 438 G CA -0.085 45.089 45.100 0.123 0.000 0.926 438 G HN 0.450 nan 8.290 nan 0.000 0.567 439 L N -0.383 120.919 121.223 0.131 0.000 2.929 439 L HA 0.474 4.814 4.340 -0.000 0.000 0.246 439 L C -0.798 176.195 176.870 0.204 0.000 0.960 439 L CA -0.204 54.730 54.840 0.157 0.000 1.056 439 L CB 1.071 43.224 42.059 0.156 0.000 1.437 439 L HN 0.716 nan 8.230 nan 0.000 0.514 440 E N 4.837 125.139 120.200 0.171 0.000 2.092 440 E HA 0.556 4.906 4.350 -0.000 0.000 0.271 440 E C -1.546 175.247 176.600 0.322 0.000 0.919 440 E CA -0.556 55.910 56.400 0.111 0.000 0.760 440 E CB 1.323 31.086 29.700 0.106 0.000 1.106 440 E HN 0.465 nan 8.360 nan 0.000 0.408 441 Y N -0.378 120.046 120.300 0.208 0.000 2.576 441 Y HA 0.660 5.210 4.550 -0.000 0.000 0.346 441 Y C -0.760 175.308 175.900 0.280 0.000 1.018 441 Y CA -1.541 56.663 58.100 0.174 0.000 1.050 441 Y CB 0.607 39.084 38.460 0.029 0.000 1.280 441 Y HN 0.245 nan 8.280 nan 0.000 0.474 442 V N 2.375 122.378 119.914 0.149 0.000 2.716 442 V HA 0.795 4.915 4.120 -0.000 0.000 0.304 442 V C -1.088 174.925 176.094 -0.135 0.000 1.053 442 V CA -0.750 61.505 62.300 -0.075 0.000 0.984 442 V CB 1.664 33.324 31.823 -0.272 0.000 1.021 442 V HN 0.768 nan 8.190 nan 0.000 0.467 443 V N 6.062 125.868 119.914 -0.180 0.000 2.531 443 V HA 0.496 4.616 4.120 -0.000 0.000 0.301 443 V C -0.755 175.292 176.094 -0.078 0.000 1.034 443 V CA -0.459 61.779 62.300 -0.104 0.000 0.865 443 V CB 1.625 33.500 31.823 0.086 0.000 0.995 443 V HN 0.738 nan 8.190 nan 0.000 0.424 444 F N 3.547 123.534 119.950 0.063 0.000 2.361 444 F HA 0.521 5.048 4.527 -0.000 0.000 0.364 444 F C 0.539 176.361 175.800 0.037 0.000 1.117 444 F CA -0.788 57.233 58.000 0.035 0.000 1.071 444 F CB 1.397 40.395 39.000 -0.002 0.000 1.188 444 F HN 0.301 nan 8.300 nan 0.000 0.464 445 K N 1.905 122.454 120.400 0.248 0.000 2.339 445 K HA 0.219 4.539 4.320 -0.000 0.000 0.264 445 K C 0.126 176.816 176.600 0.150 0.000 0.986 445 K CA -0.624 55.762 56.287 0.165 0.000 0.866 445 K CB 1.478 34.063 32.500 0.142 0.000 1.103 445 K HN 0.544 nan 8.250 nan 0.000 0.441 446 T N 0.648 115.274 114.554 0.120 0.000 4.578 446 T HA 0.003 4.353 4.350 -0.000 0.000 0.236 446 T C -0.153 174.638 174.700 0.152 0.000 1.038 446 T CA -0.153 62.008 62.100 0.101 0.000 1.067 446 T CB -0.568 68.336 68.868 0.060 0.000 1.390 446 T HN 0.553 nan 8.240 nan 0.000 1.076 447 H N 1.402 120.495 119.070 0.037 0.000 3.143 447 H HA 0.084 4.640 4.556 -0.000 0.000 0.303 447 H C 0.557 175.861 175.328 -0.040 0.000 1.109 447 H CA -0.656 55.378 56.048 -0.023 0.000 1.494 447 H CB 0.632 30.350 29.762 -0.073 0.000 2.132 447 H HN 0.621 nan 8.280 nan 0.000 0.433 448 H N 3.009 122.205 119.070 0.210 0.000 2.496 448 H HA -0.069 4.487 4.556 -0.000 0.000 0.296 448 H C 0.177 175.664 175.328 0.264 0.000 1.107 448 H CA 1.856 58.023 56.048 0.198 0.000 1.263 448 H CB 0.294 30.107 29.762 0.085 0.000 1.369 448 H HN 0.298 nan 8.280 nan 0.000 0.541 449 N N 0.478 119.238 118.700 0.099 0.000 2.666 449 N HA 0.235 4.975 4.740 -0.000 0.000 0.253 449 N C -1.068 174.292 175.510 -0.250 0.000 1.621 449 N CA 0.315 53.371 53.050 0.009 0.000 0.785 449 N CB 0.352 38.889 38.487 0.084 0.000 1.332 449 N HN 0.518 nan 8.380 nan 0.000 0.514 450 A N 0.878 123.611 122.820 -0.146 0.000 2.548 450 A HA 0.298 4.618 4.320 -0.000 0.000 0.247 450 A C 0.187 177.700 177.584 -0.119 0.000 1.067 450 A CA 0.189 52.110 52.037 -0.193 0.000 0.757 450 A CB 0.250 19.247 19.000 -0.006 0.000 0.996 450 A HN 0.196 nan 8.150 nan 0.000 0.504 451 V N 3.954 123.781 119.914 -0.146 0.000 2.370 451 V HA 0.507 4.627 4.120 -0.000 0.000 0.283 451 V C 0.536 176.620 176.094 -0.017 0.000 1.023 451 V CA 0.118 62.382 62.300 -0.059 0.000 0.857 451 V CB 1.013 32.794 31.823 -0.070 0.000 0.985 451 V HN 1.105 nan 8.190 nan 0.000 0.443 452 S N 3.430 119.134 115.700 0.006 0.000 2.689 452 S HA 0.897 5.367 4.470 -0.000 0.000 0.306 452 S C -0.428 174.096 174.600 -0.128 0.000 1.104 452 S CA -0.711 57.468 58.200 -0.037 0.000 0.973 452 S CB 2.131 65.379 63.200 0.079 0.000 1.121 452 S HN 0.758 nan 8.310 nan 0.000 0.523 453 S N 0.227 115.698 115.700 -0.382 0.000 2.537 453 S HA 0.591 5.061 4.470 -0.000 0.000 0.271 453 S C -1.817 172.374 174.600 -0.682 0.000 1.148 453 S CA -0.921 56.986 58.200 -0.488 0.000 0.868 453 S CB 0.732 63.589 63.200 -0.572 0.000 1.115 453 S HN 0.923 nan 8.310 nan 0.000 0.461 454 Y N 2.664 122.661 120.300 -0.506 0.000 2.387 454 Y HA 0.633 5.183 4.550 -0.000 0.000 0.336 454 Y C 1.372 177.027 175.900 -0.408 0.000 1.067 454 Y CA -1.186 56.661 58.100 -0.422 0.000 1.114 454 Y CB 0.235 38.528 38.460 -0.277 0.000 1.208 454 Y HN 0.565 nan 8.280 nan 0.000 0.458 455 I N 1.549 121.977 120.570 -0.237 0.000 2.121 455 I HA -0.396 3.774 4.170 -0.000 0.000 0.243 455 I C 2.526 178.300 176.117 -0.571 0.000 1.047 455 I CA 2.326 63.446 61.300 -0.300 0.000 1.308 455 I CB -0.276 37.598 38.000 -0.211 0.000 1.015 455 I HN 0.826 nan 8.210 nan 0.000 0.410 456 K N 0.741 120.944 120.400 -0.329 0.000 2.032 456 K HA -0.291 4.029 4.320 -0.000 0.000 0.209 456 K C 2.013 178.453 176.600 -0.266 0.000 1.048 456 K CA 2.097 58.253 56.287 -0.219 0.000 0.927 456 K CB -0.259 32.318 32.500 0.128 0.000 0.712 456 K HN 0.269 nan 8.250 nan 0.000 0.441 457 D N 0.137 120.108 120.400 -0.714 0.000 2.228 457 D HA -0.144 4.496 4.640 -0.000 0.000 0.203 457 D C 1.690 177.767 176.300 -0.372 0.000 0.988 457 D CA 1.034 54.569 54.000 -0.776 0.000 0.864 457 D CB 0.221 40.086 40.800 -1.559 0.000 0.928 457 D HN 0.110 nan 8.370 nan 0.000 0.469 458 V N 0.125 119.843 119.914 -0.326 0.000 2.407 458 V HA -0.136 3.984 4.120 -0.000 0.000 0.245 458 V C 2.354 178.527 176.094 0.132 0.000 1.041 458 V CA 0.924 63.171 62.300 -0.089 0.000 1.040 458 V CB -0.739 31.063 31.823 -0.035 0.000 0.671 458 V HN 0.224 nan 8.190 nan 0.000 0.455 459 F N 0.240 120.177 119.950 -0.021 0.000 2.307 459 F HA -0.148 4.379 4.527 -0.000 0.000 0.301 459 F C 2.301 178.099 175.800 -0.004 0.000 1.076 459 F CA 0.732 58.735 58.000 0.005 0.000 1.383 459 F CB -0.083 38.914 39.000 -0.004 0.000 1.055 459 F HN 0.118 nan 8.300 nan 0.000 0.526 460 R N -0.193 120.399 120.500 0.153 0.000 2.356 460 R HA 0.199 4.539 4.340 -0.000 0.000 0.234 460 R C 1.131 177.456 176.300 0.042 0.000 0.929 460 R CA 0.493 56.636 56.100 0.073 0.000 1.084 460 R CB 0.245 30.562 30.300 0.028 0.000 1.105 460 R HN 0.135 nan 8.270 nan 0.000 0.515 461 A N 0.255 123.111 122.820 0.060 0.000 2.377 461 A HA 0.301 4.621 4.320 -0.000 0.000 0.209 461 A C 0.556 178.177 177.584 0.061 0.000 1.359 461 A CA -0.266 51.796 52.037 0.041 0.000 1.026 461 A CB 0.730 19.741 19.000 0.017 0.000 1.224 461 A HN 0.045 nan 8.150 nan 0.000 0.528 462 I N 1.983 122.611 120.570 0.095 0.000 2.365 462 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 462 I C -2.359 173.794 176.117 0.061 0.000 1.004 462 I CA -2.201 59.154 61.300 0.091 0.000 1.311 462 I CB 1.367 39.451 38.000 0.140 0.000 1.401 462 I HN -0.007 nan 8.210 nan 0.000 0.491 463 P HA -0.051 nan 4.420 nan 0.000 0.266 463 P C 0.492 177.805 177.300 0.022 0.000 1.180 463 P CA 0.394 63.512 63.100 0.030 0.000 0.765 463 P CB 0.495 32.210 31.700 0.025 0.000 0.806 464 S N 1.549 117.259 115.700 0.017 0.000 2.370 464 S HA -0.210 4.260 4.470 -0.000 0.000 0.226 464 S C 1.430 176.031 174.600 0.001 0.000 1.033 464 S CA 1.449 59.653 58.200 0.008 0.000 1.011 464 S CB -0.568 62.639 63.200 0.012 0.000 0.852 464 S HN 0.610 nan 8.310 nan 0.000 0.457 465 E N 0.543 120.747 120.200 0.006 0.000 2.204 465 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 465 E C 2.020 178.623 176.600 0.006 0.000 0.989 465 E CA 0.754 57.157 56.400 0.005 0.000 0.824 465 E CB -0.225 29.478 29.700 0.005 0.000 0.756 465 E HN 0.311 nan 8.360 nan 0.000 0.477 466 V N 1.744 121.665 119.914 0.012 0.000 2.216 466 V HA -0.262 3.858 4.120 -0.000 0.000 0.243 466 V C 2.252 178.361 176.094 0.025 0.000 1.044 466 V CA 1.312 63.622 62.300 0.017 0.000 0.995 466 V CB -0.561 31.281 31.823 0.032 0.000 0.633 466 V HN 0.278 nan 8.190 nan 0.000 0.446 467 L N 0.520 121.759 121.223 0.027 0.000 2.151 467 L HA -0.218 4.122 4.340 -0.000 0.000 0.215 467 L C 2.504 179.426 176.870 0.088 0.000 1.084 467 L CA 2.132 57.003 54.840 0.051 0.000 0.764 467 L CB -2.111 39.847 42.059 -0.168 0.000 0.891 467 L HN 0.413 nan 8.230 nan 0.000 0.435 468 S N 0.821 116.535 115.700 0.023 0.000 2.380 468 S HA -0.207 4.263 4.470 -0.000 0.000 0.217 468 S C 1.622 176.241 174.600 0.032 0.000 1.036 468 S CA 1.826 60.039 58.200 0.021 0.000 1.050 468 S CB -0.565 62.637 63.200 0.003 0.000 1.016 468 S HN 0.489 nan 8.310 nan 0.000 0.419 469 N N 1.336 120.041 118.700 0.009 0.000 2.443 469 N HA 0.015 4.755 4.740 -0.000 0.000 0.184 469 N C 1.648 177.137 175.510 -0.034 0.000 1.037 469 N CA 0.831 53.877 53.050 -0.008 0.000 0.896 469 N CB -0.282 38.196 38.487 -0.014 0.000 0.959 469 N HN 0.238 nan 8.380 nan 0.000 0.442 470 S N -0.190 115.485 115.700 -0.042 0.000 2.338 470 S HA -0.075 4.395 4.470 -0.000 0.000 0.218 470 S C 1.073 175.490 174.600 -0.304 0.000 1.032 470 S CA 1.082 59.163 58.200 -0.198 0.000 0.999 470 S CB -0.312 62.752 63.200 -0.226 0.000 0.905 470 S HN 0.445 nan 8.310 nan 0.000 0.439 471 Y N 0.843 121.118 120.300 -0.042 0.000 2.444 471 Y HA 0.378 4.928 4.550 -0.000 0.000 0.249 471 Y C 0.375 176.258 175.900 -0.028 0.000 1.134 471 Y CA -0.741 57.342 58.100 -0.030 0.000 1.261 471 Y CB -0.553 37.883 38.460 -0.039 0.000 1.143 471 Y HN 0.229 nan 8.280 nan 0.000 0.523 472 N N 0.823 119.587 118.700 0.107 0.000 2.929 472 N HA -0.126 4.614 4.740 -0.000 0.000 0.249 472 N C -1.258 174.279 175.510 0.045 0.000 1.095 472 N CA -0.113 52.969 53.050 0.054 0.000 0.670 472 N CB -1.474 37.036 38.487 0.039 0.000 0.968 472 N HN 0.173 nan 8.380 nan 0.000 0.564 473 L N -0.342 120.902 121.223 0.035 0.000 2.271 473 L HA 0.868 5.208 4.340 -0.000 0.000 0.265 473 L C 1.217 178.085 176.870 -0.004 0.000 1.013 473 L CA -0.905 53.937 54.840 0.004 0.000 0.820 473 L CB 1.439 43.480 42.059 -0.029 0.000 1.352 473 L HN 0.160 nan 8.230 nan 0.000 0.443 474 G N -0.968 107.824 108.800 -0.013 0.000 2.644 474 G HA2 0.322 4.282 3.960 -0.000 0.000 0.307 474 G HA3 0.322 4.282 3.960 -0.000 0.000 0.307 474 G C -0.042 174.848 174.900 -0.017 0.000 1.250 474 G CA -0.266 44.827 45.100 -0.012 0.000 0.996 474 G HN 0.493 nan 8.290 nan 0.000 0.489 475 Q N 0.018 119.810 119.800 -0.013 0.000 2.308 475 Q HA -0.176 4.164 4.340 -0.000 0.000 0.209 475 Q C 2.384 178.374 176.000 -0.016 0.000 0.985 475 Q CA 2.683 58.479 55.803 -0.011 0.000 0.881 475 Q CB -0.231 28.503 28.738 -0.007 0.000 0.917 475 Q HN 0.583 nan 8.270 nan 0.000 0.443 476 S N -0.903 114.784 115.700 -0.021 0.000 2.336 476 S HA -0.135 4.335 4.470 -0.000 0.000 0.216 476 S C 1.893 176.474 174.600 -0.031 0.000 1.032 476 S CA 0.836 59.019 58.200 -0.029 0.000 0.973 476 S CB -0.555 62.629 63.200 -0.028 0.000 0.888 476 S HN 0.512 nan 8.310 nan 0.000 0.455 477 Q N 0.699 120.480 119.800 -0.032 0.000 2.170 477 Q HA -0.012 4.328 4.340 -0.000 0.000 0.203 477 Q C 2.402 178.367 176.000 -0.058 0.000 0.976 477 Q CA 1.397 57.176 55.803 -0.041 0.000 0.858 477 Q CB -0.509 28.204 28.738 -0.041 0.000 0.907 477 Q HN 0.470 nan 8.270 nan 0.000 0.433 478 V N 0.851 120.731 119.914 -0.056 0.000 2.244 478 V HA -0.238 3.882 4.120 -0.000 0.000 0.244 478 V C 2.243 178.315 176.094 -0.036 0.000 1.042 478 V CA 1.889 64.145 62.300 -0.074 0.000 1.006 478 V CB -0.477 31.314 31.823 -0.052 0.000 0.641 478 V HN 0.217 nan 8.190 nan 0.000 0.446 479 R N 0.472 120.970 120.500 -0.004 0.000 2.200 479 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 479 R C 2.099 178.436 176.300 0.062 0.000 1.127 479 R CA 1.816 57.942 56.100 0.043 0.000 0.989 479 R CB -0.775 29.544 30.300 0.032 0.000 0.869 479 R HN 0.649 nan 8.270 nan 0.000 0.459 480 Q N 0.375 120.183 119.800 0.013 0.000 1.956 480 Q HA -0.141 4.198 4.340 -0.000 0.000 0.208 480 Q C 1.905 177.948 176.000 0.071 0.000 0.998 480 Q CA 2.550 58.363 55.803 0.017 0.000 0.855 480 Q CB -0.521 28.211 28.738 -0.010 0.000 0.928 480 Q HN 0.464 nan 8.270 nan 0.000 0.418 481 L N 0.048 121.299 121.223 0.046 0.000 1.989 481 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 481 L C 2.527 179.484 176.870 0.146 0.000 1.071 481 L CA 1.955 56.856 54.840 0.102 0.000 0.749 481 L CB -0.707 41.392 42.059 0.067 0.000 0.890 481 L HN 0.250 nan 8.230 nan 0.000 0.431 482 K N -1.204 119.260 120.400 0.108 0.000 2.211 482 K HA -0.222 4.098 4.320 -0.000 0.000 0.204 482 K C 1.867 178.548 176.600 0.136 0.000 1.047 482 K CA 1.631 57.989 56.287 0.118 0.000 0.935 482 K CB -0.163 32.383 32.500 0.078 0.000 0.728 482 K HN 0.237 nan 8.250 nan 0.000 0.452 483 Y N 1.042 121.362 120.300 0.032 0.000 2.331 483 Y HA -0.039 4.511 4.550 -0.000 0.000 0.282 483 Y C 2.082 178.000 175.900 0.029 0.000 1.140 483 Y CA 0.679 58.795 58.100 0.026 0.000 1.198 483 Y CB -0.248 38.220 38.460 0.014 0.000 1.159 483 Y HN -0.184 nan 8.280 nan 0.000 0.512 484 Q N 0.889 120.929 119.800 0.400 0.000 2.173 484 Q HA -0.070 4.270 4.340 -0.000 0.000 0.208 484 Q C 1.131 177.228 176.000 0.162 0.000 0.989 484 Q CA 1.374 57.324 55.803 0.244 0.000 0.872 484 Q CB -1.121 27.686 28.738 0.116 0.000 0.909 484 Q HN 0.504 nan 8.270 nan 0.000 0.420 485 G N 2.705 111.591 108.800 0.144 0.000 2.690 485 G HA2 0.047 4.007 3.960 -0.000 0.000 0.294 485 G HA3 0.047 4.007 3.960 -0.000 0.000 0.294 485 G C -0.321 174.631 174.900 0.087 0.000 0.793 485 G CA -0.550 44.618 45.100 0.113 0.000 1.818 485 G HN 0.315 nan 8.290 nan 0.000 0.515 486 N N 1.701 120.438 118.700 0.061 0.000 2.454 486 N HA -0.014 4.726 4.740 -0.000 0.000 0.260 486 N C 0.554 176.087 175.510 0.039 0.000 1.218 486 N CA -0.022 53.047 53.050 0.032 0.000 0.904 486 N CB 0.935 39.432 38.487 0.016 0.000 1.065 486 N HN 0.315 nan 8.380 nan 0.000 0.462 487 S N 0.706 116.433 115.700 0.045 0.000 2.752 487 S HA 0.373 4.843 4.470 -0.000 0.000 0.329 487 S C 0.582 175.217 174.600 0.059 0.000 1.204 487 S CA -0.252 58.005 58.200 0.094 0.000 1.252 487 S CB -0.958 62.288 63.200 0.077 0.000 1.053 487 S HN 1.026 nan 8.310 nan 0.000 0.533 488 G N 4.095 112.891 108.800 -0.007 0.000 2.093 488 G HA2 0.392 4.352 3.960 -0.000 0.000 0.298 488 G HA3 0.392 4.352 3.960 -0.000 0.000 0.298 488 G C -2.163 172.331 174.900 -0.676 0.000 1.713 488 G CA -0.759 44.173 45.100 -0.279 0.000 0.907 488 G HN 0.309 nan 8.290 nan 0.000 0.702 489 P HA -0.022 nan 4.420 nan 0.000 0.223 489 P C 0.714 177.653 177.300 -0.601 0.000 1.151 489 P CA 0.475 62.810 63.100 -1.275 0.000 0.787 489 P CB 0.469 31.361 31.700 -1.345 0.000 0.788 490 L N 0.749 121.654 121.223 -0.530 0.000 2.278 490 L HA 0.254 4.594 4.340 -0.000 0.000 0.287 490 L C 0.028 176.764 176.870 -0.223 0.000 1.072 490 L CA -0.546 54.087 54.840 -0.344 0.000 0.819 490 L CB 1.228 43.089 42.059 -0.331 0.000 1.176 490 L HN -0.280 nan 8.230 nan 0.000 0.435 491 V N 3.182 123.006 119.914 -0.150 0.000 2.604 491 V HA 0.331 4.451 4.120 -0.000 0.000 0.305 491 V C -0.300 175.758 176.094 -0.059 0.000 1.043 491 V CA -0.860 61.385 62.300 -0.093 0.000 0.888 491 V CB 2.072 33.856 31.823 -0.064 0.000 0.995 491 V HN 0.813 nan 8.190 nan 0.000 0.429 492 N N 4.852 123.525 118.700 -0.045 0.000 2.699 492 N HA 0.351 5.091 4.740 -0.000 0.000 0.232 492 N C -2.096 173.409 175.510 -0.008 0.000 1.027 492 N CA -1.060 51.977 53.050 -0.021 0.000 0.920 492 N CB 1.215 39.690 38.487 -0.019 0.000 1.148 492 N HN 0.487 nan 8.380 nan 0.000 0.509 493 P HA 0.000 nan 4.420 nan 0.000 0.216 493 P CA 0.000 63.103 63.100 0.005 0.000 0.800 493 P CB 0.000 31.706 31.700 0.010 0.000 0.726