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 2wkg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIQTPDWVK HAVFYQIFPD RFARSKQPRK RLLQEARWED WDSMPTLQGY DATA SEQUENCE KGGDLWGIME DLDYIQNLGI NAIYFTPIFQ SASNHRYHTH DYYQVDPMLG DATA SEQUENCE GNEAFKELLD AAHQRNIKVV LDGVFNHSSR GFFFFHDVLE NGPHSPWVNW DATA SEQUENCE FKIEGWPLSP YNGEFPANYV GWAGNRALPE FNHDNPEVRE YIMEIAEYWL DATA SEQUENCE KFGIDGWRLD VPFEIKTPGF WQEFRDRTKA INPEAYIVGE VWGDSRQWLD DATA SEQUENCE GTQFDGVMNY LFAGPTIAFA AGDRVVLEQV QSRDYQPYPP LFAAEYATKI DATA SEQUENCE QEVLQLYPWE IQLTQLNLLA SHDTARLMTI AGGDIASVEL STLLLLTFPG DATA SEQUENCE APSIYYGDEV GLPGGIDPDS RRGFPLEANW NQEIFNTHRQ LITIRQTYPA DATA SEQUENCE LRTGDYQVLY AQGQLYLFAR TLGTEELIIA INAGTSSATA NVDVASLHTQ DATA SEQUENCE PNKLLYGTAE AEWNGEEGTQ QLSLTLPARS GCILGTG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 Q N 1.816 121.637 119.800 0.034 0.000 2.394 2 Q HA 0.227 4.571 4.340 0.006 0.000 0.303 2 Q C -0.716 175.309 176.000 0.042 0.000 1.117 2 Q CA 0.797 56.623 55.803 0.039 0.000 0.966 2 Q CB 0.157 28.919 28.738 0.040 0.000 1.275 2 Q HN 0.530 nan 8.270 nan 0.000 0.429 3 I N 2.528 123.125 120.570 0.045 0.000 2.371 3 I HA 0.064 4.238 4.170 0.006 0.000 0.290 3 I C 0.448 176.591 176.117 0.043 0.000 1.028 3 I CA 0.071 61.399 61.300 0.045 0.000 1.345 3 I CB 0.617 38.646 38.000 0.047 0.000 1.407 3 I HN 0.327 nan 8.210 nan 0.000 0.501 4 Q N 4.435 124.262 119.800 0.044 0.000 2.377 4 Q HA 0.630 4.974 4.340 0.006 0.000 0.271 4 Q C -0.765 175.257 176.000 0.037 0.000 1.077 4 Q CA -0.841 54.986 55.803 0.040 0.000 0.820 4 Q CB 2.792 31.559 28.738 0.049 0.000 1.347 4 Q HN 0.729 nan 8.270 nan 0.000 0.444 5 T N -1.797 112.765 114.554 0.014 0.000 2.956 5 T HA 0.461 4.814 4.350 0.006 0.000 0.312 5 T C -2.906 171.764 174.700 -0.051 0.000 1.151 5 T CA -2.228 59.869 62.100 -0.005 0.000 1.024 5 T CB 1.469 70.312 68.868 -0.041 0.000 1.140 5 T HN 0.174 nan 8.240 nan 0.000 0.473 6 P HA 0.120 nan 4.420 nan 0.000 0.260 6 P C 0.092 177.237 177.300 -0.258 0.000 1.172 6 P CA 0.244 63.268 63.100 -0.126 0.000 0.760 6 P CB 0.328 31.860 31.700 -0.281 0.000 0.773 7 D N 2.252 122.625 120.400 -0.044 0.000 2.317 7 D HA -0.071 4.572 4.640 0.006 0.000 0.211 7 D C 1.590 177.953 176.300 0.104 0.000 0.966 7 D CA 0.688 54.702 54.000 0.024 0.000 0.876 7 D CB -0.256 40.605 40.800 0.103 0.000 0.927 7 D HN 0.588 nan 8.370 nan 0.000 0.519 8 W N 0.549 121.870 121.300 0.034 0.000 2.476 8 W HA -0.040 4.625 4.660 0.008 0.000 0.281 8 W C 1.219 177.731 176.519 -0.012 0.000 1.230 8 W CA 0.230 57.588 57.345 0.022 0.000 1.287 8 W CB -1.045 28.396 29.460 -0.032 0.000 1.108 8 W HN -0.224 nan 8.180 nan 0.000 0.567 9 V N 2.663 121.852 119.914 -1.208 0.000 2.380 9 V HA -0.324 3.799 4.120 0.006 0.000 0.251 9 V C 2.477 178.283 176.094 -0.480 0.000 1.063 9 V CA 2.444 64.078 62.300 -1.110 0.000 1.055 9 V CB -0.995 29.920 31.823 -1.514 0.000 0.657 9 V HN 0.162 nan 8.190 nan 0.000 0.455 10 K N -0.939 119.233 120.400 -0.379 0.000 2.439 10 K HA -0.064 4.260 4.320 0.006 0.000 0.197 10 K C 1.130 177.391 176.600 -0.564 0.000 1.041 10 K CA 1.026 57.041 56.287 -0.454 0.000 0.970 10 K CB -0.052 32.161 32.500 -0.478 0.000 0.773 10 K HN 0.660 nan 8.250 nan 0.000 0.479 11 H N -1.697 117.324 119.070 -0.081 0.000 3.052 11 H HA 0.302 4.861 4.556 0.005 0.000 0.257 11 H C -0.497 174.835 175.328 0.006 0.000 1.193 11 H CA -0.346 55.690 56.048 -0.021 0.000 1.072 11 H CB 0.955 30.717 29.762 -0.001 0.000 1.685 11 H HN 0.043 nan 8.280 nan 0.000 0.630 12 A N 1.056 123.927 122.820 0.085 0.000 2.304 12 A HA 0.580 4.903 4.320 0.006 0.000 0.301 12 A C -0.334 177.291 177.584 0.068 0.000 1.132 12 A CA -0.517 51.547 52.037 0.045 0.000 0.819 12 A CB 0.693 19.670 19.000 -0.037 0.000 1.094 12 A HN 0.123 nan 8.150 nan 0.000 0.492 13 V N 2.397 122.320 119.914 0.015 0.000 2.370 13 V HA 0.369 4.493 4.120 0.006 0.000 0.279 13 V C -0.704 175.430 176.094 0.066 0.000 1.029 13 V CA -0.182 62.177 62.300 0.098 0.000 0.870 13 V CB 0.423 32.285 31.823 0.066 0.000 0.984 13 V HN 0.681 nan 8.190 nan 0.000 0.451 14 F N 3.868 123.909 119.950 0.152 0.000 2.377 14 F HA 0.522 5.052 4.527 0.006 0.000 0.328 14 F C -0.283 175.697 175.800 0.299 0.000 1.094 14 F CA -0.452 57.698 58.000 0.250 0.000 1.093 14 F CB 1.124 40.321 39.000 0.328 0.000 1.214 14 F HN 0.455 nan 8.300 nan 0.000 0.518 15 Y N 2.929 123.355 120.300 0.210 0.000 2.349 15 Y HA 0.264 4.817 4.550 0.006 0.000 0.324 15 Y C -0.520 175.230 175.900 -0.249 0.000 1.005 15 Y CA -0.995 57.117 58.100 0.021 0.000 1.240 15 Y CB 0.954 39.392 38.460 -0.037 0.000 1.117 15 Y HN 0.593 nan 8.280 nan 0.000 0.463 16 Q N 6.353 125.795 119.800 -0.597 0.000 2.279 16 Q HA 0.579 4.923 4.340 0.006 0.000 0.256 16 Q C -1.318 174.185 176.000 -0.828 0.000 0.937 16 Q CA -0.232 54.966 55.803 -1.007 0.000 0.933 16 Q CB 0.736 29.069 28.738 -0.675 0.000 1.189 16 Q HN 0.785 nan 8.270 nan 0.000 0.417 17 I N 3.445 123.601 120.570 -0.690 0.000 2.646 17 I HA 0.322 4.495 4.170 0.006 0.000 0.299 17 I C -0.984 174.811 176.117 -0.536 0.000 1.036 17 I CA -0.999 59.858 61.300 -0.739 0.000 1.074 17 I CB 1.690 39.396 38.000 -0.489 0.000 1.258 17 I HN 0.646 nan 8.210 nan 0.000 0.430 18 F N 7.825 127.193 119.950 -0.970 0.000 2.310 18 F HA 0.446 4.977 4.527 0.006 0.000 0.365 18 F C -1.941 173.580 175.800 -0.465 0.000 1.080 18 F CA -2.179 55.507 58.000 -0.523 0.000 1.187 18 F CB 0.854 39.673 39.000 -0.301 0.000 1.465 18 F HN 0.234 nan 8.300 nan 0.000 0.496 19 P HA -0.264 nan 4.420 nan 0.000 0.220 19 P C 0.775 177.901 177.300 -0.291 0.000 1.155 19 P CA 2.011 64.781 63.100 -0.550 0.000 0.880 19 P CB 0.253 31.512 31.700 -0.735 0.000 0.790 20 D N -2.000 118.218 120.400 -0.304 0.000 2.264 20 D HA -0.084 4.559 4.640 0.006 0.000 0.208 20 D C 1.711 178.116 176.300 0.174 0.000 0.966 20 D CA 0.906 54.913 54.000 0.013 0.000 0.864 20 D CB -0.175 40.684 40.800 0.098 0.000 0.933 20 D HN 0.218 nan 8.370 nan 0.000 0.499 21 R N -1.417 119.207 120.500 0.207 0.000 2.476 21 R HA 0.185 4.529 4.340 0.006 0.000 0.276 21 R C 0.979 176.771 176.300 -0.846 0.000 0.941 21 R CA -0.264 55.777 56.100 -0.098 0.000 1.088 21 R CB 0.265 30.702 30.300 0.229 0.000 1.216 21 R HN 0.136 nan 8.270 nan 0.000 0.533 22 F N 1.304 120.889 119.950 -0.607 0.000 2.074 22 F HA 0.238 4.769 4.527 0.006 0.000 0.290 22 F C 0.429 175.906 175.800 -0.538 0.000 1.118 22 F CA 0.844 58.548 58.000 -0.494 0.000 1.199 22 F CB 0.287 39.092 39.000 -0.326 0.000 1.012 22 F HN -0.116 nan 8.300 nan 0.000 0.472 23 A N -0.031 122.768 122.820 -0.036 0.000 2.574 23 A HA 0.649 4.972 4.320 0.006 0.000 0.297 23 A C -1.265 176.505 177.584 0.309 0.000 1.062 23 A CA -0.953 51.178 52.037 0.157 0.000 0.686 23 A CB 1.047 20.191 19.000 0.239 0.000 1.285 23 A HN 0.379 nan 8.150 nan 0.000 0.403 24 R N 1.150 121.875 120.500 0.374 0.000 2.393 24 R HA 0.682 5.026 4.340 0.006 0.000 0.315 24 R C 0.127 176.578 176.300 0.252 0.000 0.952 24 R CA -0.033 56.254 56.100 0.312 0.000 0.842 24 R CB 1.643 32.108 30.300 0.276 0.000 1.163 24 R HN 0.766 nan 8.270 nan 0.000 0.450 25 S N 2.590 118.456 115.700 0.276 0.000 2.606 25 S HA 0.071 4.544 4.470 0.006 0.000 0.257 25 S C 0.280 174.967 174.600 0.145 0.000 1.327 25 S CA -0.664 57.673 58.200 0.230 0.000 0.984 25 S CB 0.617 63.998 63.200 0.302 0.000 0.941 25 S HN 0.712 nan 8.310 nan 0.000 0.576 26 K N 1.340 121.796 120.400 0.093 0.000 2.149 26 K HA 0.177 4.500 4.320 0.006 0.000 0.245 26 K C 0.988 177.597 176.600 0.015 0.000 1.024 26 K CA -0.170 56.145 56.287 0.046 0.000 0.899 26 K CB 0.033 32.547 32.500 0.023 0.000 1.038 26 K HN 0.680 nan 8.250 nan 0.000 0.496 27 Q N -0.069 119.728 119.800 -0.005 0.000 2.112 27 Q HA -0.049 4.295 4.340 0.006 0.000 0.206 27 Q C -1.190 174.773 176.000 -0.061 0.000 0.987 27 Q CA 1.468 57.264 55.803 -0.012 0.000 0.858 27 Q CB -1.542 27.167 28.738 -0.048 0.000 0.905 27 Q HN 0.617 nan 8.270 nan 0.000 0.420 28 P HA 0.184 nan 4.420 nan 0.000 0.263 28 P C -0.784 176.473 177.300 -0.071 0.000 1.601 28 P CA 0.279 63.344 63.100 -0.058 0.000 1.161 28 P CB -0.151 31.500 31.700 -0.081 0.000 1.730 29 R N 2.304 122.742 120.500 -0.103 0.000 2.585 29 R HA 0.226 4.569 4.340 0.006 0.000 0.288 29 R C -0.624 175.682 176.300 0.009 0.000 1.194 29 R CA -0.381 55.608 56.100 -0.185 0.000 1.006 29 R CB 1.162 31.344 30.300 -0.197 0.000 1.229 29 R HN 0.006 nan 8.270 nan 0.000 0.412 30 K N 3.601 123.973 120.400 -0.047 0.000 2.219 30 K HA 0.143 4.466 4.320 0.006 0.000 0.280 30 K C 0.702 177.393 176.600 0.151 0.000 1.104 30 K CA -0.193 56.161 56.287 0.111 0.000 0.925 30 K CB 1.287 33.730 32.500 -0.095 0.000 1.261 30 K HN 0.489 nan 8.250 nan 0.000 0.445 31 R N 2.349 122.971 120.500 0.203 0.000 2.052 31 R HA -0.036 4.308 4.340 0.006 0.000 0.224 31 R C 1.589 177.928 176.300 0.064 0.000 1.149 31 R CA 1.129 57.318 56.100 0.148 0.000 0.962 31 R CB -0.122 30.239 30.300 0.102 0.000 0.856 31 R HN 0.430 nan 8.270 nan 0.000 0.433 32 L N -0.647 120.563 121.223 -0.022 0.000 2.515 32 L HA 0.380 4.723 4.340 0.006 0.000 0.202 32 L C -0.562 176.292 176.870 -0.027 0.000 1.056 32 L CA 0.691 55.509 54.840 -0.038 0.000 0.847 32 L CB 0.351 42.353 42.059 -0.095 0.000 1.131 32 L HN 0.061 nan 8.230 nan 0.000 0.484 33 L N 1.844 123.034 121.223 -0.055 0.000 2.352 33 L HA 0.336 4.680 4.340 0.006 0.000 0.272 33 L C 1.173 178.024 176.870 -0.031 0.000 1.109 33 L CA 0.088 54.900 54.840 -0.047 0.000 0.952 33 L CB -0.280 41.733 42.059 -0.077 0.000 1.314 33 L HN 0.305 nan 8.230 nan 0.000 0.427 34 Q N 1.249 121.044 119.800 -0.007 0.000 1.985 34 Q HA -0.160 4.184 4.340 0.006 0.000 0.207 34 Q C 0.371 176.329 176.000 -0.070 0.000 0.996 34 Q CA 1.610 57.400 55.803 -0.022 0.000 0.851 34 Q CB -0.013 28.736 28.738 0.018 0.000 0.921 34 Q HN 0.455 nan 8.270 nan 0.000 0.418 35 E N 0.740 120.913 120.200 -0.044 0.000 2.053 35 E HA 0.303 4.657 4.350 0.006 0.000 0.297 35 E C -0.965 175.602 176.600 -0.054 0.000 1.173 35 E CA 0.180 56.551 56.400 -0.049 0.000 1.219 35 E CB -0.510 29.177 29.700 -0.022 0.000 1.103 35 E HN 0.274 nan 8.360 nan 0.000 0.476 36 A N 3.079 125.846 122.820 -0.088 0.000 2.398 36 A HA 0.459 4.783 4.320 0.006 0.000 0.301 36 A C -0.087 177.461 177.584 -0.061 0.000 1.041 36 A CA -0.929 51.073 52.037 -0.059 0.000 0.711 36 A CB 1.202 20.174 19.000 -0.047 0.000 1.240 36 A HN 0.162 nan 8.150 nan 0.000 0.420 37 R N 2.157 122.665 120.500 0.013 0.000 2.480 37 R HA -0.057 4.286 4.340 0.006 0.000 0.303 37 R C 0.455 176.859 176.300 0.172 0.000 0.985 37 R CA -0.181 55.967 56.100 0.080 0.000 1.051 37 R CB 0.084 30.438 30.300 0.090 0.000 0.935 37 R HN 0.905 nan 8.270 nan 0.000 0.410 38 W N 2.448 123.817 121.300 0.116 0.000 2.480 38 W HA -0.137 4.526 4.660 0.006 0.000 0.257 38 W C 0.951 177.543 176.519 0.121 0.000 1.235 38 W CA 1.046 58.454 57.345 0.106 0.000 1.218 38 W CB 0.161 29.606 29.460 -0.025 0.000 1.131 38 W HN 0.662 nan 8.180 nan 0.000 0.606 39 E N -1.033 119.348 120.200 0.303 0.000 2.250 39 E HA -0.103 4.251 4.350 0.006 0.000 0.192 39 E C 0.818 177.529 176.600 0.186 0.000 0.986 39 E CA 0.890 57.413 56.400 0.204 0.000 0.849 39 E CB -0.204 29.579 29.700 0.138 0.000 0.797 39 E HN 0.104 nan 8.360 nan 0.000 0.482 40 D N 0.155 120.664 120.400 0.182 0.000 2.339 40 D HA -0.072 4.572 4.640 0.006 0.000 0.217 40 D C 0.985 177.381 176.300 0.161 0.000 1.050 40 D CA -0.074 54.004 54.000 0.131 0.000 0.856 40 D CB -0.132 40.712 40.800 0.073 0.000 0.922 40 D HN 0.248 nan 8.370 nan 0.000 0.518 41 W N 2.021 123.360 121.300 0.065 0.000 2.317 41 W HA -0.212 4.452 4.660 0.006 0.000 0.318 41 W C 1.464 178.019 176.519 0.059 0.000 1.227 41 W CA 1.381 58.762 57.345 0.061 0.000 1.269 41 W CB -0.272 29.278 29.460 0.150 0.000 1.155 41 W HN -0.004 nan 8.180 nan 0.000 0.484 42 D N 0.146 120.747 120.400 0.335 0.000 2.263 42 D HA -0.140 4.504 4.640 0.006 0.000 0.208 42 D C 2.010 178.331 176.300 0.035 0.000 0.971 42 D CA 1.505 55.622 54.000 0.194 0.000 0.867 42 D CB -0.058 40.873 40.800 0.218 0.000 0.929 42 D HN 0.102 nan 8.370 nan 0.000 0.492 43 S N -0.233 115.479 115.700 0.021 0.000 2.419 43 S HA -0.076 4.398 4.470 0.006 0.000 0.233 43 S C 1.151 175.706 174.600 -0.075 0.000 1.016 43 S CA 0.583 58.774 58.200 -0.014 0.000 0.974 43 S CB -0.026 63.175 63.200 0.000 0.000 0.786 43 S HN 0.316 nan 8.310 nan 0.000 0.492 44 M N 1.523 121.022 119.600 -0.167 0.000 2.152 44 M HA 0.295 4.778 4.480 0.006 0.000 0.354 44 M C -2.293 173.848 176.300 -0.266 0.000 1.173 44 M CA -2.188 52.975 55.300 -0.229 0.000 1.110 44 M CB 1.427 33.839 32.600 -0.314 0.000 1.366 44 M HN -0.136 nan 8.290 nan 0.000 0.415 45 P HA -0.111 nan 4.420 nan 0.000 0.215 45 P C 1.335 178.580 177.300 -0.093 0.000 1.157 45 P CA 1.421 64.467 63.100 -0.089 0.000 0.863 45 P CB 0.086 31.763 31.700 -0.037 0.000 0.787 46 T N -0.182 114.312 114.554 -0.100 0.000 2.653 46 T HA -0.164 4.190 4.350 0.006 0.000 0.268 46 T C 1.583 176.229 174.700 -0.091 0.000 1.035 46 T CA 1.447 63.508 62.100 -0.065 0.000 1.154 46 T CB -0.837 67.975 68.868 -0.093 0.000 0.862 46 T HN -0.029 nan 8.240 nan 0.000 0.441 47 L N 0.830 121.888 121.223 -0.275 0.000 2.270 47 L HA 0.087 4.431 4.340 0.006 0.000 0.210 47 L C 2.624 179.297 176.870 -0.329 0.000 1.104 47 L CA 1.114 55.712 54.840 -0.402 0.000 0.804 47 L CB -0.742 40.828 42.059 -0.815 0.000 0.937 47 L HN 0.247 nan 8.230 nan 0.000 0.450 48 Q N 0.698 120.267 119.800 -0.385 0.000 2.002 48 Q HA -0.131 4.213 4.340 0.006 0.000 0.204 48 Q C 0.739 176.941 176.000 0.337 0.000 0.988 48 Q CA 1.769 57.614 55.803 0.070 0.000 0.843 48 Q CB -0.198 28.545 28.738 0.008 0.000 0.908 48 Q HN 0.412 nan 8.270 nan 0.000 0.420 49 G N 0.621 109.535 108.800 0.191 0.000 3.749 49 G HA2 0.289 4.252 3.960 0.006 0.000 0.339 49 G HA3 0.289 4.252 3.960 0.006 0.000 0.339 49 G C -1.697 173.330 174.900 0.212 0.000 1.513 49 G CA -0.494 44.724 45.100 0.197 0.000 1.035 49 G HN 0.262 nan 8.290 nan 0.000 0.480 50 Y N 2.931 123.301 120.300 0.117 0.000 2.313 50 Y HA 0.300 4.854 4.550 0.006 0.000 0.332 50 Y C 1.589 177.558 175.900 0.114 0.000 1.071 50 Y CA -1.291 56.871 58.100 0.104 0.000 1.169 50 Y CB 1.288 39.817 38.460 0.116 0.000 1.192 50 Y HN 0.468 nan 8.280 nan 0.000 0.487 51 K N 3.727 123.848 120.400 -0.464 0.000 2.017 51 K HA 0.168 4.491 4.320 0.006 0.000 0.207 51 K C 0.968 177.285 176.600 -0.472 0.000 1.035 51 K CA 0.631 56.703 56.287 -0.359 0.000 0.947 51 K CB -0.920 31.450 32.500 -0.216 0.000 0.749 51 K HN 0.724 nan 8.250 nan 0.000 0.443 52 G N 1.246 109.604 108.800 -0.737 0.000 2.664 52 G HA2 0.312 4.276 3.960 0.006 0.000 0.242 52 G HA3 0.312 4.276 3.960 0.006 0.000 0.242 52 G C 0.129 175.037 174.900 0.013 0.000 1.225 52 G CA -0.041 44.947 45.100 -0.186 0.000 0.849 52 G HN 0.431 nan 8.290 nan 0.000 0.581 53 G N -0.391 108.569 108.800 0.267 0.000 2.667 53 G HA2 0.460 4.423 3.960 0.006 0.000 0.250 53 G HA3 0.460 4.423 3.960 0.006 0.000 0.250 53 G C -0.237 174.790 174.900 0.211 0.000 1.212 53 G CA 0.331 45.580 45.100 0.248 0.000 0.874 53 G HN 0.916 nan 8.290 nan 0.000 0.561 54 D N -1.654 118.874 120.400 0.212 0.000 2.781 54 D HA 0.321 4.964 4.640 0.006 0.000 0.295 54 D C 1.038 177.354 176.300 0.027 0.000 1.143 54 D CA -0.891 53.210 54.000 0.168 0.000 1.076 54 D CB 0.747 41.769 40.800 0.370 0.000 1.444 54 D HN 0.181 nan 8.370 nan 0.000 0.567 55 L N -1.110 120.039 121.223 -0.124 0.000 2.341 55 L HA 0.157 4.500 4.340 0.006 0.000 0.214 55 L C 1.537 178.290 176.870 -0.195 0.000 1.115 55 L CA 0.159 54.844 54.840 -0.258 0.000 0.820 55 L CB -0.331 41.515 42.059 -0.355 0.000 0.944 55 L HN 0.465 nan 8.230 nan 0.000 0.452 56 W N 0.588 121.935 121.300 0.078 0.000 2.338 56 W HA -0.106 4.558 4.660 0.007 0.000 0.304 56 W C 2.537 179.124 176.519 0.112 0.000 1.212 56 W CA 0.938 58.340 57.345 0.095 0.000 1.264 56 W CB -1.098 28.428 29.460 0.111 0.000 1.142 56 W HN 0.086 nan 8.180 nan 0.000 0.512 57 G N 1.279 110.289 108.800 0.350 0.000 2.545 57 G HA2 -0.308 3.656 3.960 0.006 0.000 0.217 57 G HA3 -0.308 3.656 3.960 0.006 0.000 0.217 57 G C 1.402 176.484 174.900 0.302 0.000 1.218 57 G CA 1.818 47.102 45.100 0.306 0.000 0.787 57 G HN 0.236 nan 8.290 nan 0.000 0.571 58 I N 0.457 121.167 120.570 0.233 0.000 2.113 58 I HA -0.319 3.854 4.170 0.006 0.000 0.242 58 I C 2.853 179.057 176.117 0.146 0.000 1.064 58 I CA 2.014 63.400 61.300 0.142 0.000 1.320 58 I CB -0.303 37.624 38.000 -0.122 0.000 1.028 58 I HN 0.259 nan 8.210 nan 0.000 0.406 59 M N 0.533 120.194 119.600 0.102 0.000 2.149 59 M HA -0.268 4.216 4.480 0.006 0.000 0.261 59 M C 2.037 178.429 176.300 0.153 0.000 1.064 59 M CA 1.916 57.276 55.300 0.099 0.000 1.102 59 M CB -0.191 32.457 32.600 0.080 0.000 1.369 59 M HN 0.179 nan 8.290 nan 0.000 0.408 60 E N -0.223 120.098 120.200 0.203 0.000 2.347 60 E HA -0.142 4.212 4.350 0.006 0.000 0.196 60 E C 0.122 176.842 176.600 0.201 0.000 1.008 60 E CA 0.673 57.191 56.400 0.197 0.000 0.852 60 E CB 0.177 30.003 29.700 0.210 0.000 0.783 60 E HN 0.524 nan 8.360 nan 0.000 0.505 61 D N -0.327 120.223 120.400 0.251 0.000 2.559 61 D HA 0.100 4.744 4.640 0.006 0.000 0.234 61 D C 1.269 177.749 176.300 0.301 0.000 1.226 61 D CA -0.047 54.135 54.000 0.304 0.000 0.830 61 D CB 0.408 41.455 40.800 0.411 0.000 1.028 61 D HN 0.138 nan 8.370 nan 0.000 0.492 62 L N 0.191 121.530 121.223 0.194 0.000 2.131 62 L HA -0.161 4.183 4.340 0.006 0.000 0.210 62 L C 1.803 178.744 176.870 0.118 0.000 1.092 62 L CA 1.002 55.918 54.840 0.126 0.000 0.759 62 L CB -0.051 42.050 42.059 0.070 0.000 0.903 62 L HN -0.063 nan 8.230 nan 0.000 0.435 63 D N -0.522 119.965 120.400 0.145 0.000 2.106 63 D HA -0.272 4.372 4.640 0.006 0.000 0.191 63 D C 1.804 178.200 176.300 0.160 0.000 0.997 63 D CA 1.528 55.608 54.000 0.133 0.000 0.834 63 D CB -0.321 40.566 40.800 0.146 0.000 0.956 63 D HN 0.283 nan 8.370 nan 0.000 0.448 64 Y N 1.571 121.944 120.300 0.122 0.000 2.030 64 Y HA -0.263 4.291 4.550 0.006 0.000 0.274 64 Y C 2.308 178.250 175.900 0.070 0.000 1.153 64 Y CA 1.579 59.766 58.100 0.145 0.000 1.115 64 Y CB -0.785 37.797 38.460 0.203 0.000 0.969 64 Y HN -0.048 nan 8.280 nan 0.000 0.488 65 I N 0.505 121.028 120.570 -0.078 0.000 2.091 65 I HA -0.461 3.713 4.170 0.006 0.000 0.240 65 I C 2.663 178.598 176.117 -0.305 0.000 1.046 65 I CA 2.307 63.413 61.300 -0.323 0.000 1.306 65 I CB -0.814 37.113 38.000 -0.123 0.000 1.018 65 I HN 0.388 nan 8.210 nan 0.000 0.404 66 Q N 0.864 120.578 119.800 -0.145 0.000 2.291 66 Q HA -0.257 4.087 4.340 0.006 0.000 0.206 66 Q C 1.797 177.727 176.000 -0.117 0.000 0.976 66 Q CA 1.830 57.563 55.803 -0.116 0.000 0.875 66 Q CB -0.121 28.585 28.738 -0.054 0.000 0.927 66 Q HN 0.449 nan 8.270 nan 0.000 0.450 67 N N -0.541 118.085 118.700 -0.123 0.000 2.354 67 N HA -0.123 4.621 4.740 0.006 0.000 0.179 67 N C 1.429 176.852 175.510 -0.144 0.000 1.021 67 N CA 0.428 53.431 53.050 -0.078 0.000 0.887 67 N CB -0.037 38.457 38.487 0.011 0.000 0.974 67 N HN 0.253 nan 8.380 nan 0.000 0.437 68 L N -0.432 120.605 121.223 -0.309 0.000 2.201 68 L HA 0.187 4.530 4.340 0.006 0.000 0.212 68 L C 1.243 177.966 176.870 -0.244 0.000 1.105 68 L CA 1.741 56.356 54.840 -0.375 0.000 0.775 68 L CB -0.584 41.130 42.059 -0.575 0.000 0.913 68 L HN 0.364 nan 8.230 nan 0.000 0.440 69 G N -0.862 107.820 108.800 -0.196 0.000 2.168 69 G HA2 -0.224 3.739 3.960 0.006 0.000 0.197 69 G HA3 -0.224 3.739 3.960 0.006 0.000 0.197 69 G C 0.335 175.165 174.900 -0.117 0.000 0.997 69 G CA 0.060 45.086 45.100 -0.124 0.000 0.658 69 G HN 0.613 nan 8.290 nan 0.000 0.513 70 I N -0.075 120.394 120.570 -0.169 0.000 2.581 70 I HA 0.707 4.880 4.170 0.006 0.000 0.288 70 I C 0.387 176.425 176.117 -0.133 0.000 1.047 70 I CA -0.293 60.927 61.300 -0.133 0.000 1.374 70 I CB 1.179 39.077 38.000 -0.169 0.000 1.423 70 I HN 0.148 nan 8.210 nan 0.000 0.549 71 N N 3.836 122.457 118.700 -0.131 0.000 2.377 71 N HA 0.625 5.368 4.740 0.006 0.000 0.259 71 N C -0.827 174.564 175.510 -0.198 0.000 1.332 71 N CA -0.043 52.925 53.050 -0.137 0.000 0.877 71 N CB 1.232 39.663 38.487 -0.093 0.000 1.299 71 N HN 0.930 nan 8.380 nan 0.000 0.501 72 A N 0.396 123.059 122.820 -0.262 0.000 2.518 72 A HA 0.555 4.879 4.320 0.006 0.000 0.295 72 A C -1.510 175.951 177.584 -0.205 0.000 1.052 72 A CA -0.744 51.091 52.037 -0.337 0.000 0.824 72 A CB 0.439 19.017 19.000 -0.703 0.000 1.325 72 A HN 0.243 nan 8.150 nan 0.000 0.394 73 I N 2.425 122.905 120.570 -0.149 0.000 2.412 73 I HA 0.662 4.836 4.170 0.006 0.000 0.296 73 I C -0.531 175.397 176.117 -0.315 0.000 0.987 73 I CA -0.908 60.268 61.300 -0.206 0.000 1.180 73 I CB 1.546 39.363 38.000 -0.306 0.000 1.340 73 I HN 0.703 nan 8.210 nan 0.000 0.455 74 Y N 4.300 124.350 120.300 -0.417 0.000 2.386 74 Y HA 0.735 5.289 4.550 0.007 0.000 0.334 74 Y C -1.632 173.971 175.900 -0.495 0.000 1.002 74 Y CA -1.363 56.448 58.100 -0.483 0.000 1.068 74 Y CB 0.742 39.154 38.460 -0.080 0.000 1.203 74 Y HN 0.280 nan 8.280 nan 0.000 0.443 75 F N 1.183 121.006 119.950 -0.213 0.000 2.377 75 F HA 0.667 5.198 4.527 0.007 0.000 0.335 75 F C 1.283 176.882 175.800 -0.334 0.000 1.099 75 F CA -0.610 57.159 58.000 -0.384 0.000 1.072 75 F CB 0.630 39.371 39.000 -0.431 0.000 1.417 75 F HN 0.700 nan 8.300 nan 0.000 0.495 76 T N -1.689 112.750 114.554 -0.191 0.000 2.801 76 T HA 0.343 4.696 4.350 0.006 0.000 0.324 76 T C -2.611 171.803 174.700 -0.477 0.000 1.088 76 T CA -1.550 60.344 62.100 -0.343 0.000 0.975 76 T CB -0.007 68.657 68.868 -0.340 0.000 1.316 76 T HN 0.130 nan 8.240 nan 0.000 0.533 77 P HA 0.236 nan 4.420 nan 0.000 0.268 77 P C 0.230 177.134 177.300 -0.659 0.000 1.204 77 P CA -0.011 62.651 63.100 -0.729 0.000 0.768 77 P CB 0.067 31.267 31.700 -0.833 0.000 0.842 78 I N -1.687 118.429 120.570 -0.758 0.000 4.442 78 I HA 0.324 4.497 4.170 0.006 0.000 0.331 78 I C -0.110 175.782 176.117 -0.375 0.000 1.364 78 I CA -0.281 60.661 61.300 -0.596 0.000 1.207 78 I CB -0.023 37.569 38.000 -0.680 0.000 1.298 78 I HN 0.019 nan 8.210 nan 0.000 0.463 79 F N 2.331 122.080 119.950 -0.334 0.000 2.406 79 F HA 0.266 4.796 4.527 0.006 0.000 0.327 79 F C 1.150 176.878 175.800 -0.119 0.000 1.153 79 F CA -0.774 57.097 58.000 -0.215 0.000 1.218 79 F CB 0.486 39.380 39.000 -0.176 0.000 1.215 79 F HN 0.101 nan 8.300 nan 0.000 0.570 80 Q N 2.041 121.952 119.800 0.185 0.000 2.262 80 Q HA 0.068 4.412 4.340 0.006 0.000 0.298 80 Q C -0.640 175.449 176.000 0.148 0.000 1.083 80 Q CA 0.145 56.022 55.803 0.123 0.000 0.962 80 Q CB 0.457 29.277 28.738 0.138 0.000 1.104 80 Q HN 0.773 nan 8.270 nan 0.000 0.376 81 S N 1.891 117.652 115.700 0.100 0.000 2.688 81 S HA 0.740 5.214 4.470 0.006 0.000 0.275 81 S C -0.905 173.755 174.600 0.100 0.000 1.175 81 S CA -0.668 57.622 58.200 0.151 0.000 0.818 81 S CB 0.735 64.024 63.200 0.149 0.000 1.157 81 S HN 0.802 nan 8.310 nan 0.000 0.482 82 A N 1.129 124.020 122.820 0.119 0.000 2.587 82 A HA 0.358 4.682 4.320 0.006 0.000 0.233 82 A C 1.592 179.238 177.584 0.103 0.000 1.049 82 A CA 0.483 52.554 52.037 0.056 0.000 0.754 82 A CB -0.528 18.414 19.000 -0.096 0.000 0.977 82 A HN 1.621 nan 8.150 nan 0.000 0.509 83 S N 1.094 116.850 115.700 0.092 0.000 2.423 83 S HA -0.204 4.270 4.470 0.006 0.000 0.238 83 S C 1.150 175.855 174.600 0.175 0.000 1.028 83 S CA 2.116 60.386 58.200 0.116 0.000 1.000 83 S CB -0.411 62.856 63.200 0.110 0.000 0.797 83 S HN 0.864 nan 8.310 nan 0.000 0.487 84 N N -1.091 117.769 118.700 0.267 0.000 2.466 84 N HA 0.159 4.903 4.740 0.006 0.000 0.272 84 N C -1.215 174.425 175.510 0.216 0.000 1.455 84 N CA -0.172 53.032 53.050 0.258 0.000 0.875 84 N CB 0.267 38.883 38.487 0.214 0.000 1.372 84 N HN 0.253 nan 8.380 nan 0.000 0.492 85 H N -0.236 118.834 119.070 -0.001 0.000 2.624 85 H HA 0.296 4.855 4.556 0.006 0.000 0.233 85 H C 0.696 176.069 175.328 0.076 0.000 1.376 85 H CA -0.533 55.453 56.048 -0.103 0.000 1.137 85 H CB 0.248 29.632 29.762 -0.631 0.000 1.867 85 H HN 0.015 nan 8.280 nan 0.000 0.547 86 R N -0.205 120.405 120.500 0.184 0.000 2.244 86 R HA -0.192 4.151 4.340 0.006 0.000 0.252 86 R C 0.354 176.670 176.300 0.026 0.000 1.177 86 R CA 1.345 57.462 56.100 0.030 0.000 1.004 86 R CB -0.242 29.970 30.300 -0.146 0.000 0.873 86 R HN 0.507 nan 8.270 nan 0.000 0.469 87 Y N -0.597 119.847 120.300 0.240 0.000 2.482 87 Y HA 0.065 4.619 4.550 0.006 0.000 0.270 87 Y C 0.644 176.781 175.900 0.396 0.000 1.152 87 Y CA 0.268 58.532 58.100 0.272 0.000 1.292 87 Y CB 0.268 38.896 38.460 0.281 0.000 1.070 87 Y HN 0.121 nan 8.280 nan 0.000 0.528 88 H N 0.282 119.539 119.070 0.311 0.000 2.565 88 H HA 0.168 4.727 4.556 0.006 0.000 0.231 88 H C 0.105 175.557 175.328 0.208 0.000 1.692 88 H CA -0.624 55.591 56.048 0.278 0.000 1.269 88 H CB -0.043 29.890 29.762 0.285 0.000 1.615 88 H HN 0.008 nan 8.280 nan 0.000 0.554 89 T N 1.460 116.149 114.554 0.225 0.000 2.933 89 T HA -0.140 4.214 4.350 0.006 0.000 0.306 89 T C 1.287 176.111 174.700 0.208 0.000 1.045 89 T CA 0.378 62.500 62.100 0.037 0.000 1.143 89 T CB 1.133 69.702 68.868 -0.498 0.000 1.003 89 T HN 0.657 nan 8.240 nan 0.000 0.540 90 H N 1.363 120.532 119.070 0.166 0.000 2.481 90 H HA 0.168 4.728 4.556 0.006 0.000 0.291 90 H C -0.153 175.409 175.328 0.390 0.000 1.009 90 H CA 0.449 56.675 56.048 0.297 0.000 1.282 90 H CB 0.956 30.838 29.762 0.201 0.000 1.457 90 H HN 0.589 nan 8.280 nan 0.000 0.525 91 D N -0.655 119.994 120.400 0.416 0.000 2.616 91 D HA 0.068 4.712 4.640 0.006 0.000 0.238 91 D C -0.396 176.060 176.300 0.260 0.000 1.354 91 D CA -0.510 53.750 54.000 0.433 0.000 0.970 91 D CB 0.225 41.280 40.800 0.424 0.000 1.369 91 D HN -0.006 nan 8.370 nan 0.000 0.585 92 Y N 1.718 122.213 120.300 0.326 0.000 2.509 92 Y HA -0.006 4.548 4.550 0.006 0.000 0.293 92 Y C 1.015 176.712 175.900 -0.338 0.000 1.133 92 Y CA 0.777 58.848 58.100 -0.048 0.000 1.283 92 Y CB 0.021 38.486 38.460 0.008 0.000 1.001 92 Y HN 0.507 nan 8.280 nan 0.000 0.555 93 Y N -0.542 119.828 120.300 0.117 0.000 2.493 93 Y HA 0.205 4.758 4.550 0.006 0.000 0.275 93 Y C 0.225 176.181 175.900 0.094 0.000 1.183 93 Y CA -0.139 57.928 58.100 -0.056 0.000 1.258 93 Y CB 0.374 38.674 38.460 -0.266 0.000 1.108 93 Y HN -0.082 nan 8.280 nan 0.000 0.521 94 Q N 0.471 120.430 119.800 0.265 0.000 2.263 94 Q HA 0.284 4.628 4.340 0.006 0.000 0.266 94 Q C -0.786 175.358 176.000 0.241 0.000 1.002 94 Q CA -0.607 55.363 55.803 0.279 0.000 0.790 94 Q CB 2.910 31.773 28.738 0.208 0.000 1.272 94 Q HN -0.072 nan 8.270 nan 0.000 0.435 95 V N 2.351 122.422 119.914 0.262 0.000 2.763 95 V HA -0.056 4.068 4.120 0.006 0.000 0.306 95 V C 0.808 176.951 176.094 0.082 0.000 1.059 95 V CA 0.257 62.629 62.300 0.120 0.000 1.138 95 V CB 0.487 32.303 31.823 -0.011 0.000 0.940 95 V HN 0.662 nan 8.190 nan 0.000 0.489 96 D N 6.728 127.140 120.400 0.021 0.000 2.455 96 D HA 0.048 4.691 4.640 0.006 0.000 0.241 96 D C -1.906 174.396 176.300 0.004 0.000 1.138 96 D CA -1.136 52.871 54.000 0.011 0.000 0.877 96 D CB 1.636 42.418 40.800 -0.029 0.000 1.187 96 D HN 0.345 nan 8.370 nan 0.000 0.451 97 P HA 0.090 nan 4.420 nan 0.000 0.236 97 P C 0.348 177.620 177.300 -0.047 0.000 1.709 97 P CA 0.019 63.121 63.100 0.003 0.000 0.942 97 P CB 0.359 32.058 31.700 -0.001 0.000 1.615 98 M N -0.910 118.653 119.600 -0.061 0.000 2.227 98 M HA 0.121 4.604 4.480 0.006 0.000 0.226 98 M C 1.162 177.450 176.300 -0.021 0.000 1.423 98 M CA 0.671 55.871 55.300 -0.167 0.000 1.055 98 M CB -0.283 32.188 32.600 -0.215 0.000 1.572 98 M HN -0.007 nan 8.290 nan 0.000 0.567 99 L N 0.513 121.761 121.223 0.042 0.000 2.700 99 L HA 0.521 4.865 4.340 0.006 0.000 0.234 99 L C -0.180 176.694 176.870 0.007 0.000 1.156 99 L CA 0.491 55.387 54.840 0.093 0.000 0.946 99 L CB -0.430 41.630 42.059 0.000 0.000 1.216 99 L HN 0.309 nan 8.230 nan 0.000 0.493 100 G N -1.266 107.541 108.800 0.011 0.000 2.377 100 G HA2 0.442 4.406 3.960 0.006 0.000 0.297 100 G HA3 0.442 4.406 3.960 0.006 0.000 0.297 100 G C -1.162 173.733 174.900 -0.008 0.000 1.547 100 G CA -0.111 44.932 45.100 -0.094 0.000 0.833 100 G HN 0.352 nan 8.290 nan 0.000 0.583 101 G N -0.822 107.951 108.800 -0.045 0.000 2.568 101 G HA2 0.475 4.438 3.960 0.006 0.000 0.313 101 G HA3 0.475 4.438 3.960 0.006 0.000 0.313 101 G C 0.327 175.326 174.900 0.165 0.000 1.227 101 G CA -0.524 44.630 45.100 0.090 0.000 0.979 101 G HN 0.473 nan 8.290 nan 0.000 0.486 102 N N -0.640 118.205 118.700 0.241 0.000 2.453 102 N HA -0.059 4.684 4.740 0.006 0.000 0.183 102 N C 1.723 177.460 175.510 0.378 0.000 1.041 102 N CA 0.652 53.931 53.050 0.381 0.000 0.900 102 N CB 0.355 39.066 38.487 0.373 0.000 0.961 102 N HN 0.644 nan 8.380 nan 0.000 0.443 103 E N -0.161 120.192 120.200 0.255 0.000 2.102 103 E HA 0.070 4.423 4.350 0.006 0.000 0.190 103 E C 1.661 178.316 176.600 0.092 0.000 0.971 103 E CA 0.447 56.978 56.400 0.218 0.000 0.821 103 E CB 0.113 29.963 29.700 0.249 0.000 0.777 103 E HN 0.277 nan 8.360 nan 0.000 0.460 104 A N 1.275 124.043 122.820 -0.087 0.000 1.845 104 A HA -0.190 4.134 4.320 0.006 0.000 0.215 104 A C 2.021 179.352 177.584 -0.421 0.000 1.195 104 A CA 1.386 52.951 52.037 -0.787 0.000 0.616 104 A CB -1.111 17.230 19.000 -1.098 0.000 0.832 104 A HN 0.416 nan 8.150 nan 0.000 0.443 105 F N 1.134 120.928 119.950 -0.260 0.000 2.154 105 F HA -0.247 4.284 4.527 0.006 0.000 0.301 105 F C 2.101 177.932 175.800 0.050 0.000 1.087 105 F CA 2.371 60.298 58.000 -0.122 0.000 1.274 105 F CB -0.292 38.668 39.000 -0.065 0.000 1.009 105 F HN 0.223 nan 8.300 nan 0.000 0.485 106 K N 0.833 121.302 120.400 0.114 0.000 2.063 106 K HA -0.206 4.117 4.320 0.006 0.000 0.208 106 K C 1.971 178.488 176.600 -0.138 0.000 1.048 106 K CA 2.162 58.469 56.287 0.034 0.000 0.928 106 K CB -0.465 32.097 32.500 0.103 0.000 0.713 106 K HN 0.485 nan 8.250 nan 0.000 0.442 107 E N -0.221 119.906 120.200 -0.121 0.000 2.106 107 E HA -0.164 4.189 4.350 0.006 0.000 0.192 107 E C 1.885 178.400 176.600 -0.142 0.000 0.984 107 E CA 0.976 57.324 56.400 -0.088 0.000 0.806 107 E CB -0.168 29.533 29.700 0.002 0.000 0.750 107 E HN 0.189 nan 8.360 nan 0.000 0.458 108 L N 1.244 122.329 121.223 -0.232 0.000 2.046 108 L HA -0.142 4.202 4.340 0.006 0.000 0.208 108 L C 2.018 178.709 176.870 -0.299 0.000 1.077 108 L CA 1.436 56.146 54.840 -0.217 0.000 0.747 108 L CB -0.483 41.458 42.059 -0.196 0.000 0.896 108 L HN 0.117 nan 8.230 nan 0.000 0.432 109 L N -0.709 120.225 121.223 -0.481 0.000 1.943 109 L HA -0.275 4.069 4.340 0.006 0.000 0.215 109 L C 2.350 178.924 176.870 -0.493 0.000 1.074 109 L CA 1.847 56.320 54.840 -0.612 0.000 0.759 109 L CB -0.749 40.949 42.059 -0.603 0.000 0.888 109 L HN 0.282 nan 8.230 nan 0.000 0.433 110 D N -0.017 120.215 120.400 -0.281 0.000 2.192 110 D HA -0.287 4.356 4.640 0.006 0.000 0.189 110 D C 2.029 178.272 176.300 -0.095 0.000 1.007 110 D CA 1.824 55.748 54.000 -0.127 0.000 0.859 110 D CB -0.352 40.398 40.800 -0.083 0.000 0.936 110 D HN 0.460 nan 8.370 nan 0.000 0.447 111 A N 0.962 123.721 122.820 -0.102 0.000 1.873 111 A HA -0.130 4.193 4.320 0.006 0.000 0.218 111 A C 2.374 179.918 177.584 -0.066 0.000 1.193 111 A CA 3.131 55.134 52.037 -0.056 0.000 0.629 111 A CB -1.115 17.864 19.000 -0.035 0.000 0.826 111 A HN 0.283 nan 8.150 nan 0.000 0.447 112 A N -0.837 121.903 122.820 -0.134 0.000 1.873 112 A HA -0.253 4.071 4.320 0.006 0.000 0.218 112 A C 1.954 179.508 177.584 -0.050 0.000 1.193 112 A CA 1.920 53.880 52.037 -0.127 0.000 0.629 112 A CB -1.217 17.648 19.000 -0.223 0.000 0.826 112 A HN 0.786 nan 8.150 nan 0.000 0.447 113 H N -0.164 118.838 119.070 -0.114 0.000 2.387 113 H HA -0.151 4.409 4.556 0.006 0.000 0.299 113 H C 2.271 177.539 175.328 -0.100 0.000 1.099 113 H CA 1.238 57.212 56.048 -0.124 0.000 1.315 113 H CB -0.024 29.661 29.762 -0.127 0.000 1.380 113 H HN 0.830 nan 8.280 nan 0.000 0.513 114 Q N 1.076 120.905 119.800 0.048 0.000 2.541 114 Q HA -0.061 4.282 4.340 0.006 0.000 0.215 114 Q C 1.210 177.206 176.000 -0.008 0.000 0.977 114 Q CA 0.879 56.686 55.803 0.007 0.000 0.934 114 Q CB 0.144 28.883 28.738 0.002 0.000 0.988 114 Q HN 0.432 nan 8.270 nan 0.000 0.521 115 R N -0.045 120.449 120.500 -0.010 0.000 2.476 115 R HA 0.162 4.506 4.340 0.006 0.000 0.276 115 R C -0.446 175.830 176.300 -0.041 0.000 0.941 115 R CA 0.106 56.192 56.100 -0.024 0.000 1.088 115 R CB 0.380 30.666 30.300 -0.024 0.000 1.216 115 R HN 0.256 nan 8.270 nan 0.000 0.533 116 N N 0.885 119.557 118.700 -0.046 0.000 2.783 116 N HA -0.149 4.595 4.740 0.006 0.000 0.247 116 N C -1.249 174.202 175.510 -0.098 0.000 1.089 116 N CA 0.652 53.651 53.050 -0.085 0.000 0.690 116 N CB -1.031 37.404 38.487 -0.086 0.000 0.991 116 N HN 0.260 nan 8.380 nan 0.000 0.552 117 I N 0.270 120.799 120.570 -0.068 0.000 2.382 117 I HA 0.212 4.386 4.170 0.006 0.000 0.285 117 I C 0.417 176.479 176.117 -0.092 0.000 1.007 117 I CA -0.923 60.316 61.300 -0.102 0.000 1.142 117 I CB 0.966 38.910 38.000 -0.093 0.000 1.289 117 I HN -0.103 nan 8.210 nan 0.000 0.453 118 K N 5.051 125.332 120.400 -0.199 0.000 2.187 118 K HA 0.485 4.809 4.320 0.006 0.000 0.247 118 K C -0.439 176.082 176.600 -0.130 0.000 1.019 118 K CA -0.440 55.716 56.287 -0.218 0.000 0.893 118 K CB 1.255 33.405 32.500 -0.583 0.000 1.025 118 K HN 0.282 nan 8.250 nan 0.000 0.500 119 V N 1.094 120.966 119.914 -0.071 0.000 2.567 119 V HA 0.188 4.312 4.120 0.006 0.000 0.298 119 V C -0.593 175.468 176.094 -0.055 0.000 1.047 119 V CA -0.999 61.227 62.300 -0.123 0.000 0.880 119 V CB 1.975 33.706 31.823 -0.153 0.000 1.009 119 V HN 0.394 nan 8.190 nan 0.000 0.429 120 V N 6.101 125.987 119.914 -0.046 0.000 2.483 120 V HA 0.560 4.684 4.120 0.006 0.000 0.295 120 V C -0.108 175.857 176.094 -0.214 0.000 1.035 120 V CA -0.494 61.782 62.300 -0.039 0.000 0.896 120 V CB 1.930 33.849 31.823 0.161 0.000 0.986 120 V HN 0.645 nan 8.190 nan 0.000 0.447 121 L N 2.731 123.724 121.223 -0.382 0.000 2.330 121 L HA 0.564 4.908 4.340 0.006 0.000 0.271 121 L C -0.239 176.436 176.870 -0.325 0.000 1.013 121 L CA -0.708 53.839 54.840 -0.488 0.000 0.816 121 L CB 1.756 43.300 42.059 -0.858 0.000 1.287 121 L HN 0.527 nan 8.230 nan 0.000 0.435 122 D N 1.493 121.706 120.400 -0.313 0.000 2.339 122 D HA 0.245 4.889 4.640 0.006 0.000 0.241 122 D C -0.115 176.080 176.300 -0.174 0.000 1.183 122 D CA -0.036 53.830 54.000 -0.224 0.000 0.859 122 D CB 1.604 42.219 40.800 -0.308 0.000 1.067 122 D HN 0.624 nan 8.370 nan 0.000 0.484 123 G N 2.633 111.392 108.800 -0.068 0.000 2.319 123 G HA2 0.412 4.376 3.960 0.006 0.000 0.308 123 G HA3 0.412 4.376 3.960 0.006 0.000 0.308 123 G C -0.266 174.022 174.900 -1.019 0.000 1.117 123 G CA -0.474 44.278 45.100 -0.580 0.000 0.903 123 G HN 0.366 nan 8.290 nan 0.000 0.436 124 V N 4.029 123.497 119.914 -0.743 0.000 2.259 124 V HA 0.234 4.358 4.120 0.006 0.000 0.267 124 V C -0.252 175.647 176.094 -0.326 0.000 1.051 124 V CA -0.440 61.573 62.300 -0.478 0.000 0.830 124 V CB -0.030 31.697 31.823 -0.159 0.000 1.080 124 V HN 0.702 nan 8.190 nan 0.000 0.467 125 F N 1.110 120.947 119.950 -0.189 0.000 2.678 125 F HA 0.230 4.760 4.527 0.005 0.000 0.305 125 F C 1.876 177.563 175.800 -0.188 0.000 1.090 125 F CA -0.391 57.436 58.000 -0.289 0.000 1.272 125 F CB -0.332 38.483 39.000 -0.308 0.000 1.060 125 F HN 0.471 nan 8.300 nan 0.000 0.576 126 N N 0.693 119.333 118.700 -0.101 0.000 2.376 126 N HA -0.097 4.646 4.740 0.006 0.000 0.177 126 N C -0.446 175.277 175.510 0.355 0.000 1.024 126 N CA 0.779 53.864 53.050 0.057 0.000 0.893 126 N CB 0.128 38.482 38.487 -0.222 0.000 0.980 126 N HN 0.427 nan 8.380 nan 0.000 0.439 127 H N -2.416 116.899 119.070 0.408 0.000 3.064 127 H HA 0.411 4.971 4.556 0.006 0.000 0.352 127 H C -0.235 175.313 175.328 0.367 0.000 1.260 127 H CA -0.821 55.451 56.048 0.373 0.000 1.160 127 H CB 0.923 30.794 29.762 0.183 0.000 1.879 127 H HN -0.060 nan 8.280 nan 0.000 0.544 128 S N 1.693 117.590 115.700 0.328 0.000 4.311 128 S HA 0.776 5.249 4.470 0.006 0.000 0.200 128 S C 0.058 174.771 174.600 0.188 0.000 1.007 128 S CA 0.166 58.521 58.200 0.259 0.000 1.754 128 S CB 0.021 63.195 63.200 -0.044 0.000 0.728 128 S HN 1.374 nan 8.310 nan 0.000 0.760 129 S N -0.957 114.850 115.700 0.178 0.000 2.625 129 S HA 0.543 5.017 4.470 0.006 0.000 0.271 129 S C 0.129 174.856 174.600 0.211 0.000 1.161 129 S CA -0.946 57.370 58.200 0.194 0.000 0.820 129 S CB 1.422 64.828 63.200 0.343 0.000 1.137 129 S HN 0.534 nan 8.310 nan 0.000 0.470 130 R N 0.550 121.203 120.500 0.255 0.000 2.105 130 R HA 0.049 4.393 4.340 0.006 0.000 0.239 130 R C 2.302 178.909 176.300 0.510 0.000 1.135 130 R CA 1.878 58.275 56.100 0.495 0.000 0.967 130 R CB -0.982 29.514 30.300 0.326 0.000 0.861 130 R HN 0.819 nan 8.270 nan 0.000 0.442 131 G N 0.747 109.787 108.800 0.399 0.000 2.443 131 G HA2 -0.219 3.744 3.960 0.006 0.000 0.219 131 G HA3 -0.219 3.744 3.960 0.006 0.000 0.219 131 G C 0.273 175.202 174.900 0.049 0.000 1.131 131 G CA -0.331 44.947 45.100 0.296 0.000 0.775 131 G HN 0.213 nan 8.290 nan 0.000 0.547 132 F N 1.776 121.758 119.950 0.054 0.000 2.604 132 F HA 0.122 4.652 4.527 0.006 0.000 0.393 132 F C 1.345 177.227 175.800 0.138 0.000 1.043 132 F CA -1.472 56.587 58.000 0.100 0.000 1.227 132 F CB 0.212 39.413 39.000 0.335 0.000 1.016 132 F HN 0.112 nan 8.300 nan 0.000 0.556 133 F N 6.399 125.936 119.950 -0.688 0.000 2.037 133 F HA -0.367 4.163 4.527 0.006 0.000 0.296 133 F C 1.620 177.024 175.800 -0.659 0.000 1.132 133 F CA 2.424 59.993 58.000 -0.717 0.000 1.211 133 F CB -1.006 37.409 39.000 -0.975 0.000 0.951 133 F HN 0.495 nan 8.300 nan 0.000 0.503 134 F N -0.996 118.320 119.950 -1.057 0.000 2.202 134 F HA -0.172 4.359 4.527 0.006 0.000 0.301 134 F C 2.261 177.890 175.800 -0.286 0.000 1.082 134 F CA 1.386 58.869 58.000 -0.862 0.000 1.313 134 F CB -1.224 37.324 39.000 -0.754 0.000 1.024 134 F HN 0.105 nan 8.300 nan 0.000 0.495 135 F N 0.587 120.514 119.950 -0.039 0.000 2.113 135 F HA -0.167 4.364 4.527 0.006 0.000 0.297 135 F C 2.764 178.361 175.800 -0.337 0.000 1.103 135 F CA 1.859 59.580 58.000 -0.464 0.000 1.248 135 F CB -1.020 37.810 39.000 -0.284 0.000 0.999 135 F HN 0.055 nan 8.300 nan 0.000 0.475 136 H N 0.154 119.032 119.070 -0.319 0.000 2.289 136 H HA -0.246 4.314 4.556 0.006 0.000 0.294 136 H C 2.261 177.338 175.328 -0.417 0.000 1.095 136 H CA 2.479 58.319 56.048 -0.346 0.000 1.256 136 H CB -0.972 28.637 29.762 -0.256 0.000 1.359 136 H HN 0.371 nan 8.280 nan 0.000 0.487 137 D N -0.274 119.756 120.400 -0.617 0.000 2.106 137 D HA -0.167 4.477 4.640 0.006 0.000 0.191 137 D C 2.421 178.492 176.300 -0.380 0.000 0.997 137 D CA 1.893 55.598 54.000 -0.491 0.000 0.834 137 D CB -0.254 40.398 40.800 -0.247 0.000 0.956 137 D HN 0.352 nan 8.370 nan 0.000 0.448 138 V N 1.520 121.219 119.914 -0.359 0.000 2.231 138 V HA -0.284 3.840 4.120 0.006 0.000 0.248 138 V C 2.868 178.726 176.094 -0.393 0.000 1.054 138 V CA 1.563 63.665 62.300 -0.329 0.000 1.015 138 V CB -0.641 30.915 31.823 -0.445 0.000 0.638 138 V HN 0.309 nan 8.190 nan 0.000 0.444 139 L N -0.549 120.313 121.223 -0.601 0.000 2.081 139 L HA -0.244 4.099 4.340 0.006 0.000 0.212 139 L C 2.553 179.232 176.870 -0.318 0.000 1.080 139 L CA 1.950 56.517 54.840 -0.454 0.000 0.754 139 L CB -0.621 41.157 42.059 -0.468 0.000 0.893 139 L HN 0.376 nan 8.230 nan 0.000 0.433 140 E N 0.269 120.224 120.200 -0.407 0.000 2.158 140 E HA -0.085 4.269 4.350 0.006 0.000 0.191 140 E C 1.332 177.801 176.600 -0.219 0.000 0.982 140 E CA 0.846 57.051 56.400 -0.325 0.000 0.823 140 E CB 0.165 29.587 29.700 -0.463 0.000 0.766 140 E HN 0.458 nan 8.360 nan 0.000 0.468 141 N N -0.518 118.051 118.700 -0.218 0.000 2.214 141 N HA 0.157 4.900 4.740 0.006 0.000 0.214 141 N C 0.592 175.994 175.510 -0.179 0.000 1.132 141 N CA -0.022 52.937 53.050 -0.152 0.000 0.856 141 N CB 0.967 39.377 38.487 -0.129 0.000 1.020 141 N HN 0.156 nan 8.380 nan 0.000 0.509 142 G N 2.646 111.325 108.800 -0.202 0.000 2.629 142 G HA2 -0.320 3.644 3.960 0.006 0.000 0.335 142 G HA3 -0.320 3.644 3.960 0.006 0.000 0.335 142 G C -1.506 173.092 174.900 -0.503 0.000 1.347 142 G CA 0.194 45.120 45.100 -0.290 0.000 0.979 142 G HN 0.121 nan 8.290 nan 0.000 0.534 143 P HA -0.080 nan 4.420 nan 0.000 0.220 143 P C 1.272 178.141 177.300 -0.720 0.000 1.144 143 P CA 1.774 64.062 63.100 -1.354 0.000 0.800 143 P CB -0.157 30.606 31.700 -1.561 0.000 0.772 144 H N -2.164 116.696 119.070 -0.350 0.000 2.548 144 H HA 0.166 4.725 4.556 0.006 0.000 0.265 144 H C 0.791 175.990 175.328 -0.215 0.000 0.969 144 H CA 0.222 56.125 56.048 -0.243 0.000 1.155 144 H CB -0.340 29.294 29.762 -0.213 0.000 1.394 144 H HN 0.101 nan 8.280 nan 0.000 0.570 145 S N 2.093 117.726 115.700 -0.112 0.000 2.549 145 S HA 0.012 4.485 4.470 0.006 0.000 0.286 145 S C -1.365 173.108 174.600 -0.212 0.000 1.314 145 S CA -1.131 56.986 58.200 -0.138 0.000 1.062 145 S CB 1.088 64.247 63.200 -0.068 0.000 0.865 145 S HN 0.034 nan 8.310 nan 0.000 0.498 146 P HA 0.020 nan 4.420 nan 0.000 0.222 146 P C -0.158 176.689 177.300 -0.755 0.000 1.147 146 P CA 0.920 63.536 63.100 -0.806 0.000 0.790 146 P CB 0.129 30.953 31.700 -1.460 0.000 0.780 147 W N -0.987 120.282 121.300 -0.053 0.000 1.770 147 W HA 0.290 4.953 4.660 0.006 0.000 0.299 147 W C 0.234 176.901 176.519 0.246 0.000 0.803 147 W CA -0.315 56.999 57.345 -0.050 0.000 2.429 147 W CB 0.339 29.511 29.460 -0.479 0.000 2.381 147 W HN -0.262 nan 8.180 nan 0.000 0.496 148 V N 0.741 120.877 119.914 0.369 0.000 2.788 148 V HA -0.203 3.921 4.120 0.006 0.000 0.251 148 V C 1.667 178.052 176.094 0.486 0.000 1.068 148 V CA 1.564 64.116 62.300 0.420 0.000 1.090 148 V CB -0.392 31.660 31.823 0.382 0.000 0.710 148 V HN 0.244 nan 8.190 nan 0.000 0.467 149 N N -1.036 117.938 118.700 0.457 0.000 2.362 149 N HA -0.045 4.699 4.740 0.006 0.000 0.211 149 N C 0.821 176.624 175.510 0.488 0.000 1.170 149 N CA 0.218 53.509 53.050 0.401 0.000 0.828 149 N CB -0.134 38.537 38.487 0.306 0.000 1.034 149 N HN 0.475 nan 8.380 nan 0.000 0.475 150 W N -0.893 120.586 121.300 0.299 0.000 3.058 150 W HA 0.390 5.054 4.660 0.007 0.000 0.306 150 W C -0.333 176.004 176.519 -0.302 0.000 1.188 150 W CA -0.154 57.209 57.345 0.029 0.000 1.651 150 W CB 0.160 29.648 29.460 0.046 0.000 1.051 150 W HN -0.097 nan 8.180 nan 0.000 0.592 151 F N -0.170 119.982 119.950 0.337 0.000 2.782 151 F HA 0.426 4.957 4.527 0.007 0.000 0.366 151 F C 0.532 176.444 175.800 0.186 0.000 1.171 151 F CA -1.577 56.554 58.000 0.218 0.000 1.064 151 F CB 0.162 39.302 39.000 0.232 0.000 1.449 151 F HN -0.620 nan 8.300 nan 0.000 0.520 152 K N 2.141 122.777 120.400 0.392 0.000 2.291 152 K HA 0.422 4.746 4.320 0.006 0.000 0.242 152 K C -0.948 175.793 176.600 0.235 0.000 1.098 152 K CA 0.222 56.664 56.287 0.258 0.000 1.036 152 K CB 0.361 32.994 32.500 0.220 0.000 1.655 152 K HN 0.473 nan 8.250 nan 0.000 0.432 153 I N 2.288 122.954 120.570 0.160 0.000 2.304 153 I HA 0.037 4.210 4.170 0.006 0.000 0.291 153 I C 1.291 177.325 176.117 -0.139 0.000 1.018 153 I CA -0.200 61.107 61.300 0.011 0.000 1.260 153 I CB 1.233 39.175 38.000 -0.096 0.000 1.390 153 I HN 0.457 nan 8.210 nan 0.000 0.475 154 E N 4.233 124.357 120.200 -0.127 0.000 2.028 154 E HA 0.057 4.411 4.350 0.006 0.000 0.191 154 E C 0.926 177.372 176.600 -0.255 0.000 0.988 154 E CA 0.644 56.960 56.400 -0.139 0.000 0.799 154 E CB 0.128 29.778 29.700 -0.085 0.000 0.755 154 E HN 0.828 nan 8.360 nan 0.000 0.447 155 G N -1.486 107.079 108.800 -0.392 0.000 2.488 155 G HA2 0.306 4.269 3.960 0.006 0.000 0.301 155 G HA3 0.306 4.269 3.960 0.006 0.000 0.301 155 G C -1.899 172.679 174.900 -0.537 0.000 1.339 155 G CA -0.920 43.904 45.100 -0.461 0.000 0.803 155 G HN -0.000 nan 8.290 nan 0.000 0.482 156 W N 0.754 122.079 121.300 0.040 0.000 2.719 156 W HA 0.579 5.243 4.660 0.006 0.000 0.352 156 W C -1.729 174.812 176.519 0.037 0.000 1.085 156 W CA -1.037 56.326 57.345 0.031 0.000 1.187 156 W CB 1.489 30.945 29.460 -0.008 0.000 1.417 156 W HN 0.481 nan 8.180 nan 0.000 0.557 157 P HA 0.448 nan 4.420 nan 0.000 0.286 157 P C -0.552 176.879 177.300 0.219 0.000 1.261 157 P CA -0.329 62.949 63.100 0.297 0.000 0.821 157 P CB 1.691 33.499 31.700 0.180 0.000 1.013 158 L N 0.713 122.083 121.223 0.245 0.000 2.472 158 L HA 0.325 4.669 4.340 0.006 0.000 0.260 158 L C 1.001 177.979 176.870 0.179 0.000 1.209 158 L CA -0.142 54.832 54.840 0.222 0.000 0.817 158 L CB 0.275 42.480 42.059 0.245 0.000 1.106 158 L HN 0.477 nan 8.230 nan 0.000 0.479 159 S N 0.928 116.752 115.700 0.207 0.000 2.486 159 S HA 0.286 4.760 4.470 0.006 0.000 0.144 159 S C -1.450 173.267 174.600 0.195 0.000 1.542 159 S CA -1.104 57.179 58.200 0.138 0.000 1.262 159 S CB 0.350 63.612 63.200 0.104 0.000 1.462 159 S HN 0.471 nan 8.310 nan 0.000 0.381 160 P HA -0.169 nan 4.420 nan 0.000 0.216 160 P C 0.500 177.773 177.300 -0.045 0.000 1.154 160 P CA 1.550 64.787 63.100 0.227 0.000 0.865 160 P CB -0.039 31.766 31.700 0.176 0.000 0.789 161 Y N -1.545 118.839 120.300 0.140 0.000 2.483 161 Y HA 0.228 4.782 4.550 0.006 0.000 0.258 161 Y C 1.373 177.322 175.900 0.081 0.000 1.083 161 Y CA -0.365 57.801 58.100 0.110 0.000 1.283 161 Y CB -0.313 38.197 38.460 0.082 0.000 1.178 161 Y HN -0.064 nan 8.280 nan 0.000 0.515 162 N N 0.768 119.571 118.700 0.173 0.000 2.411 162 N HA 0.104 4.848 4.740 0.006 0.000 0.259 162 N C 1.261 176.877 175.510 0.177 0.000 1.103 162 N CA 0.273 53.395 53.050 0.121 0.000 0.954 162 N CB 0.894 39.344 38.487 -0.061 0.000 1.085 162 N HN 0.372 nan 8.380 nan 0.000 0.485 163 G N 3.012 111.916 108.800 0.174 0.000 2.453 163 G HA2 -0.304 3.659 3.960 0.006 0.000 0.215 163 G HA3 -0.304 3.659 3.960 0.006 0.000 0.215 163 G C 0.766 175.777 174.900 0.184 0.000 1.201 163 G CA 0.587 45.776 45.100 0.149 0.000 0.784 163 G HN 0.862 nan 8.290 nan 0.000 0.545 164 E N -0.292 120.050 120.200 0.238 0.000 2.335 164 E HA 0.197 4.551 4.350 0.006 0.000 0.191 164 E C -0.778 175.913 176.600 0.151 0.000 1.150 164 E CA -0.270 56.224 56.400 0.158 0.000 1.001 164 E CB -0.365 29.398 29.700 0.105 0.000 1.127 164 E HN 0.289 nan 8.360 nan 0.000 0.462 165 F N 0.545 120.510 119.950 0.025 0.000 2.563 165 F HA 0.371 4.902 4.527 0.006 0.000 0.316 165 F C -2.210 173.590 175.800 -0.001 0.000 1.076 165 F CA -3.340 54.672 58.000 0.020 0.000 0.921 165 F CB 1.075 40.097 39.000 0.038 0.000 1.209 165 F HN -0.179 nan 8.300 nan 0.000 0.462 166 P HA 0.007 nan 4.420 nan 0.000 0.255 166 P C -0.898 176.468 177.300 0.110 0.000 1.151 166 P CA 0.287 63.433 63.100 0.075 0.000 0.767 166 P CB -0.056 31.682 31.700 0.063 0.000 0.736 167 A N 4.003 126.825 122.820 0.004 0.000 2.302 167 A HA 0.217 4.541 4.320 0.006 0.000 0.295 167 A C 0.505 177.999 177.584 -0.150 0.000 1.235 167 A CA -0.440 51.567 52.037 -0.051 0.000 0.876 167 A CB -0.392 18.479 19.000 -0.214 0.000 1.133 167 A HN 0.437 nan 8.150 nan 0.000 0.533 168 N N 2.006 120.707 118.700 0.001 0.000 3.111 168 N HA 0.338 5.081 4.740 0.006 0.000 0.302 168 N C -1.113 174.424 175.510 0.045 0.000 1.317 168 N CA 0.321 53.348 53.050 -0.037 0.000 1.151 168 N CB -0.398 38.041 38.487 -0.082 0.000 1.456 168 N HN 0.678 nan 8.380 nan 0.000 0.547 169 Y N -3.668 116.636 120.300 0.005 0.000 2.479 169 Y HA 0.515 5.068 4.550 0.006 0.000 0.338 169 Y C -0.597 175.333 175.900 0.051 0.000 1.055 169 Y CA -1.619 56.508 58.100 0.046 0.000 1.023 169 Y CB 0.292 38.832 38.460 0.134 0.000 1.287 169 Y HN -0.288 nan 8.280 nan 0.000 0.447 170 V N 3.984 123.993 119.914 0.160 0.000 2.599 170 V HA 0.356 4.480 4.120 0.006 0.000 0.300 170 V C 0.973 177.158 176.094 0.151 0.000 1.034 170 V CA 0.996 63.351 62.300 0.093 0.000 1.115 170 V CB 0.301 32.200 31.823 0.126 0.000 0.934 170 V HN 1.072 nan 8.190 nan 0.000 0.485 171 G N 3.777 112.597 108.800 0.033 0.000 2.511 171 G HA2 0.335 4.298 3.960 0.006 0.000 0.316 171 G HA3 0.335 4.298 3.960 0.006 0.000 0.316 171 G C -0.456 174.514 174.900 0.117 0.000 1.210 171 G CA -0.778 44.365 45.100 0.072 0.000 0.969 171 G HN 0.889 nan 8.290 nan 0.000 0.492 172 W N 0.553 121.801 121.300 -0.086 0.000 2.489 172 W HA 0.320 4.983 4.660 0.006 0.000 0.327 172 W C 0.623 177.096 176.519 -0.077 0.000 1.436 172 W CA 0.004 57.285 57.345 -0.107 0.000 1.315 172 W CB -0.136 29.070 29.460 -0.423 0.000 1.373 172 W HN 1.262 nan 8.180 nan 0.000 0.557 173 A N 5.200 127.572 122.820 -0.747 0.000 2.610 173 A HA -0.100 4.223 4.320 0.006 0.000 0.299 173 A C 1.195 178.553 177.584 -0.376 0.000 1.487 173 A CA 1.710 53.294 52.037 -0.755 0.000 0.743 173 A CB -1.898 16.395 19.000 -1.179 0.000 1.070 173 A HN 2.367 nan 8.150 nan 0.000 0.439 174 G N -1.125 107.538 108.800 -0.228 0.000 2.341 174 G HA2 -0.258 3.706 3.960 0.006 0.000 0.292 174 G HA3 -0.258 3.706 3.960 0.006 0.000 0.292 174 G C -0.089 174.730 174.900 -0.135 0.000 1.021 174 G CA 0.847 45.854 45.100 -0.155 0.000 0.905 174 G HN 1.794 nan 8.290 nan 0.000 0.508 175 N N -0.299 118.329 118.700 -0.121 0.000 2.370 175 N HA 0.431 5.175 4.740 0.006 0.000 0.303 175 N C 1.411 176.891 175.510 -0.050 0.000 1.103 175 N CA -1.004 52.007 53.050 -0.066 0.000 0.848 175 N CB 0.763 39.233 38.487 -0.028 0.000 1.235 175 N HN 0.396 nan 8.380 nan 0.000 0.496 176 R N 1.552 122.033 120.500 -0.032 0.000 2.362 176 R HA 0.354 4.698 4.340 0.006 0.000 0.227 176 R C 0.443 176.819 176.300 0.126 0.000 0.905 176 R CA -0.007 56.097 56.100 0.006 0.000 1.067 176 R CB 0.203 30.462 30.300 -0.068 0.000 1.078 176 R HN 0.335 nan 8.270 nan 0.000 0.516 177 A N 0.940 123.798 122.820 0.063 0.000 2.303 177 A HA 0.278 4.602 4.320 0.006 0.000 0.217 177 A C 0.539 178.075 177.584 -0.080 0.000 1.205 177 A CA -0.038 52.044 52.037 0.074 0.000 0.875 177 A CB 0.521 19.674 19.000 0.254 0.000 0.910 177 A HN 0.134 nan 8.150 nan 0.000 0.501 178 L N 0.955 122.108 121.223 -0.117 0.000 2.679 178 L HA 0.320 4.664 4.340 0.006 0.000 0.238 178 L C -2.972 173.875 176.870 -0.039 0.000 1.330 178 L CA -1.799 52.930 54.840 -0.186 0.000 0.935 178 L CB 0.102 41.938 42.059 -0.371 0.000 1.243 178 L HN -0.031 nan 8.230 nan 0.000 0.484 179 P HA -0.011 nan 4.420 nan 0.000 0.260 179 P C 0.174 177.483 177.300 0.015 0.000 1.185 179 P CA 0.530 63.505 63.100 -0.209 0.000 0.763 179 P CB 0.548 31.579 31.700 -1.115 0.000 0.776 180 E N 2.831 123.142 120.200 0.184 0.000 2.338 180 E HA 0.163 4.517 4.350 0.006 0.000 0.272 180 E C -0.016 176.674 176.600 0.150 0.000 1.029 180 E CA -0.330 56.233 56.400 0.272 0.000 0.872 180 E CB 0.346 30.236 29.700 0.315 0.000 1.015 180 E HN 0.312 nan 8.360 nan 0.000 0.417 181 F N 1.698 121.682 119.950 0.057 0.000 2.403 181 F HA 0.046 4.577 4.527 0.007 0.000 0.320 181 F C 1.265 176.970 175.800 -0.158 0.000 1.176 181 F CA -0.250 57.578 58.000 -0.286 0.000 1.206 181 F CB 0.363 38.984 39.000 -0.632 0.000 1.235 181 F HN 0.346 nan 8.300 nan 0.000 0.565 182 N N 0.217 118.874 118.700 -0.072 0.000 2.955 182 N HA 0.122 4.866 4.740 0.006 0.000 0.242 182 N C 0.313 175.775 175.510 -0.080 0.000 1.123 182 N CA -0.160 52.897 53.050 0.012 0.000 0.949 182 N CB -0.353 38.148 38.487 0.024 0.000 1.214 182 N HN 0.443 nan 8.380 nan 0.000 0.504 183 H N 0.060 119.115 119.070 -0.026 0.000 2.489 183 H HA -0.075 4.485 4.556 0.006 0.000 0.295 183 H C 0.730 176.056 175.328 -0.002 0.000 1.082 183 H CA 1.278 57.307 56.048 -0.031 0.000 1.295 183 H CB 0.354 30.045 29.762 -0.117 0.000 1.380 183 H HN 0.519 nan 8.280 nan 0.000 0.548 184 D N -0.035 120.420 120.400 0.093 0.000 2.178 184 D HA -0.111 4.532 4.640 0.006 0.000 0.202 184 D C 0.736 177.031 176.300 -0.007 0.000 0.974 184 D CA 0.532 54.564 54.000 0.053 0.000 0.841 184 D CB -0.381 40.452 40.800 0.054 0.000 0.953 184 D HN 0.247 nan 8.370 nan 0.000 0.478 185 N N 1.075 119.739 118.700 -0.061 0.000 2.438 185 N HA -0.024 4.719 4.740 0.006 0.000 0.267 185 N C -1.838 173.561 175.510 -0.185 0.000 1.222 185 N CA -1.203 51.774 53.050 -0.121 0.000 0.930 185 N CB 1.653 40.017 38.487 -0.204 0.000 1.083 185 N HN -0.133 nan 8.380 nan 0.000 0.476 186 P HA -0.174 nan 4.420 nan 0.000 0.216 186 P C 0.696 177.885 177.300 -0.184 0.000 1.157 186 P CA 1.563 64.585 63.100 -0.130 0.000 0.880 186 P CB 0.277 31.939 31.700 -0.064 0.000 0.791 187 E N -0.743 119.355 120.200 -0.170 0.000 2.118 187 E HA -0.136 4.218 4.350 0.006 0.000 0.195 187 E C 1.926 178.230 176.600 -0.494 0.000 0.992 187 E CA 1.204 57.506 56.400 -0.164 0.000 0.804 187 E CB -0.661 29.091 29.700 0.086 0.000 0.741 187 E HN 0.132 nan 8.360 nan 0.000 0.458 188 V N 1.141 120.576 119.914 -0.798 0.000 2.323 188 V HA -0.219 3.905 4.120 0.006 0.000 0.244 188 V C 2.225 177.993 176.094 -0.545 0.000 1.041 188 V CA 1.736 63.476 62.300 -0.934 0.000 1.025 188 V CB -0.492 30.802 31.823 -0.882 0.000 0.656 188 V HN 0.147 nan 8.190 nan 0.000 0.451 189 R N -0.204 120.049 120.500 -0.411 0.000 2.105 189 R HA -0.169 4.175 4.340 0.006 0.000 0.239 189 R C 2.396 178.436 176.300 -0.433 0.000 1.135 189 R CA 1.386 57.219 56.100 -0.444 0.000 0.967 189 R CB -0.289 29.742 30.300 -0.448 0.000 0.861 189 R HN 0.439 nan 8.270 nan 0.000 0.442 190 E N 0.139 120.151 120.200 -0.313 0.000 2.015 190 E HA -0.199 4.154 4.350 0.006 0.000 0.191 190 E C 1.733 178.221 176.600 -0.185 0.000 0.991 190 E CA 1.244 57.512 56.400 -0.219 0.000 0.802 190 E CB -0.416 29.215 29.700 -0.114 0.000 0.759 190 E HN 0.371 nan 8.360 nan 0.000 0.447 191 Y N 1.047 121.179 120.300 -0.281 0.000 2.193 191 Y HA -0.211 4.343 4.550 0.006 0.000 0.285 191 Y C 2.227 177.933 175.900 -0.323 0.000 1.166 191 Y CA 1.626 59.609 58.100 -0.195 0.000 1.181 191 Y CB -0.142 38.229 38.460 -0.149 0.000 0.976 191 Y HN 0.005 nan 8.280 nan 0.000 0.520 192 I N -0.810 119.499 120.570 -0.435 0.000 2.233 192 I HA -0.312 3.862 4.170 0.006 0.000 0.243 192 I C 2.170 177.863 176.117 -0.705 0.000 1.093 192 I CA 0.917 61.778 61.300 -0.732 0.000 1.380 192 I CB -0.366 37.217 38.000 -0.695 0.000 1.067 192 I HN 0.275 nan 8.210 nan 0.000 0.413 193 M N 0.270 119.551 119.600 -0.531 0.000 2.149 193 M HA -0.220 4.264 4.480 0.006 0.000 0.261 193 M C 2.052 178.115 176.300 -0.396 0.000 1.064 193 M CA 1.770 56.779 55.300 -0.484 0.000 1.102 193 M CB -1.183 31.179 32.600 -0.396 0.000 1.369 193 M HN 0.280 nan 8.290 nan 0.000 0.408 194 E N 0.218 120.225 120.200 -0.322 0.000 2.106 194 E HA -0.094 4.260 4.350 0.006 0.000 0.192 194 E C 2.082 178.580 176.600 -0.170 0.000 0.984 194 E CA 0.856 57.145 56.400 -0.185 0.000 0.806 194 E CB -0.074 29.558 29.700 -0.113 0.000 0.750 194 E HN 0.479 nan 8.360 nan 0.000 0.458 195 I N 1.151 121.483 120.570 -0.397 0.000 2.264 195 I HA -0.280 3.894 4.170 0.006 0.000 0.248 195 I C 2.544 178.661 176.117 0.000 0.000 1.111 195 I CA 0.952 62.008 61.300 -0.407 0.000 1.382 195 I CB -0.388 37.233 38.000 -0.633 0.000 1.060 195 I HN 0.093 nan 8.210 nan 0.000 0.418 196 A N 0.593 123.260 122.820 -0.255 0.000 1.898 196 A HA -0.202 4.121 4.320 0.006 0.000 0.216 196 A C 2.218 179.929 177.584 0.211 0.000 1.181 196 A CA 1.591 53.534 52.037 -0.157 0.000 0.620 196 A CB -0.495 18.062 19.000 -0.737 0.000 0.819 196 A HN 0.449 nan 8.150 nan 0.000 0.442 197 E N -1.725 118.495 120.200 0.033 0.000 2.072 197 E HA -0.168 4.186 4.350 0.006 0.000 0.190 197 E C 1.868 178.573 176.600 0.175 0.000 0.982 197 E CA 1.219 57.670 56.400 0.086 0.000 0.803 197 E CB -0.317 29.383 29.700 0.001 0.000 0.755 197 E HN 0.764 nan 8.360 nan 0.000 0.453 198 Y N 0.188 120.510 120.300 0.037 0.000 2.097 198 Y HA -0.272 4.282 4.550 0.006 0.000 0.282 198 Y C 1.618 177.507 175.900 -0.019 0.000 1.152 198 Y CA 1.759 59.831 58.100 -0.046 0.000 1.136 198 Y CB -0.541 37.809 38.460 -0.184 0.000 0.975 198 Y HN 0.068 nan 8.280 nan 0.000 0.498 199 W N -0.044 121.390 121.300 0.224 0.000 2.467 199 W HA -0.086 4.578 4.660 0.005 0.000 0.275 199 W C 2.234 178.853 176.519 0.167 0.000 1.239 199 W CA 0.828 58.257 57.345 0.140 0.000 1.266 199 W CB -0.309 29.369 29.460 0.364 0.000 1.112 199 W HN 0.073 nan 8.180 nan 0.000 0.576 200 L N 0.332 121.811 121.223 0.426 0.000 2.056 200 L HA -0.195 4.149 4.340 0.006 0.000 0.207 200 L C 2.326 179.310 176.870 0.190 0.000 1.078 200 L CA 1.398 56.417 54.840 0.298 0.000 0.749 200 L CB -0.653 41.579 42.059 0.288 0.000 0.901 200 L HN -0.076 nan 8.230 nan 0.000 0.433 201 K N -0.607 119.865 120.400 0.120 0.000 2.097 201 K HA -0.196 4.128 4.320 0.006 0.000 0.205 201 K C 2.071 178.694 176.600 0.038 0.000 1.050 201 K CA 1.408 57.722 56.287 0.046 0.000 0.938 201 K CB -0.289 32.213 32.500 0.003 0.000 0.718 201 K HN 0.103 nan 8.250 nan 0.000 0.442 202 F N 0.598 120.449 119.950 -0.165 0.000 2.154 202 F HA -0.231 4.300 4.527 0.006 0.000 0.301 202 F C 1.297 177.111 175.800 0.023 0.000 1.087 202 F CA 1.865 59.787 58.000 -0.131 0.000 1.274 202 F CB 0.196 39.117 39.000 -0.131 0.000 1.009 202 F HN 0.214 nan 8.300 nan 0.000 0.485 203 G N -0.025 108.992 108.800 0.362 0.000 2.507 203 G HA2 -0.079 3.884 3.960 0.006 0.000 0.205 203 G HA3 -0.079 3.884 3.960 0.006 0.000 0.205 203 G C 0.228 175.315 174.900 0.312 0.000 0.996 203 G CA -0.115 45.147 45.100 0.269 0.000 0.776 203 G HN 0.592 nan 8.290 nan 0.000 0.532 204 I N -1.715 119.037 120.570 0.303 0.000 2.823 204 I HA 0.526 4.700 4.170 0.006 0.000 0.290 204 I C 0.231 176.417 176.117 0.115 0.000 1.091 204 I CA -0.367 61.037 61.300 0.173 0.000 1.365 204 I CB 0.830 38.846 38.000 0.026 0.000 1.427 204 I HN -0.129 nan 8.210 nan 0.000 0.583 205 D N 3.478 123.928 120.400 0.084 0.000 2.340 205 D HA 0.320 4.964 4.640 0.006 0.000 0.217 205 D C 0.538 176.999 176.300 0.269 0.000 1.081 205 D CA 0.365 54.425 54.000 0.099 0.000 0.842 205 D CB 0.953 41.712 40.800 -0.068 0.000 0.934 205 D HN 0.895 nan 8.370 nan 0.000 0.511 206 G N 0.157 109.048 108.800 0.150 0.000 2.321 206 G HA2 0.260 4.224 3.960 0.006 0.000 0.298 206 G HA3 0.260 4.224 3.960 0.006 0.000 0.298 206 G C -2.230 172.642 174.900 -0.047 0.000 1.385 206 G CA -1.107 44.121 45.100 0.213 0.000 0.856 206 G HN 0.016 nan 8.290 nan 0.000 0.584 207 W N 0.471 121.828 121.300 0.095 0.000 2.632 207 W HA 0.709 5.372 4.660 0.005 0.000 0.328 207 W C 0.493 176.877 176.519 -0.225 0.000 1.044 207 W CA -0.850 56.504 57.345 0.015 0.000 1.225 207 W CB 1.966 31.552 29.460 0.210 0.000 1.396 207 W HN 0.409 nan 8.180 nan 0.000 0.499 208 R N 4.163 124.643 120.500 -0.035 0.000 2.202 208 R HA 0.365 4.708 4.340 0.006 0.000 0.334 208 R C -0.885 175.237 176.300 -0.296 0.000 1.036 208 R CA -0.382 55.566 56.100 -0.254 0.000 0.878 208 R CB 0.329 30.491 30.300 -0.231 0.000 1.067 208 R HN 0.628 nan 8.270 nan 0.000 0.457 209 L N 4.472 125.368 121.223 -0.544 0.000 2.260 209 L HA 0.181 4.524 4.340 0.006 0.000 0.289 209 L C 0.156 176.628 176.870 -0.662 0.000 1.057 209 L CA -0.427 53.992 54.840 -0.703 0.000 0.811 209 L CB 1.100 42.456 42.059 -1.172 0.000 1.184 209 L HN 0.568 nan 8.230 nan 0.000 0.429 210 D N 2.636 122.704 120.400 -0.555 0.000 2.277 210 D HA 0.239 4.883 4.640 0.006 0.000 0.249 210 D C 0.603 176.509 176.300 -0.658 0.000 1.134 210 D CA -0.366 53.348 54.000 -0.477 0.000 0.863 210 D CB 1.090 41.729 40.800 -0.269 0.000 1.143 210 D HN 0.294 nan 8.370 nan 0.000 0.458 211 V N 4.333 123.758 119.914 -0.815 0.000 5.043 211 V HA -0.185 3.938 4.120 0.006 0.000 0.267 211 V C -1.219 174.120 176.094 -1.258 0.000 0.597 211 V CA 0.821 62.359 62.300 -1.270 0.000 0.703 211 V CB -1.564 29.616 31.823 -1.072 0.000 0.558 211 V HN 0.816 nan 8.190 nan 0.000 1.038 212 P HA -0.148 nan 4.420 nan 0.000 0.228 212 P C 1.295 178.284 177.300 -0.518 0.000 1.151 212 P CA 1.494 64.160 63.100 -0.723 0.000 0.770 212 P CB -0.082 30.953 31.700 -1.110 0.000 0.786 213 F N -0.653 119.033 119.950 -0.440 0.000 2.748 213 F HA 0.219 4.750 4.527 0.005 0.000 0.299 213 F C 1.743 177.573 175.800 0.050 0.000 1.154 213 F CA 0.042 57.916 58.000 -0.211 0.000 1.446 213 F CB -1.208 37.613 39.000 -0.298 0.000 1.112 213 F HN -0.219 nan 8.300 nan 0.000 0.584 214 E N 1.532 121.635 120.200 -0.161 0.000 2.170 214 E HA 0.103 4.457 4.350 0.006 0.000 0.191 214 E C 0.913 177.462 176.600 -0.086 0.000 0.981 214 E CA 0.353 56.767 56.400 0.023 0.000 0.830 214 E CB 0.010 29.705 29.700 -0.008 0.000 0.775 214 E HN 0.458 nan 8.360 nan 0.000 0.470 215 I N 2.564 122.984 120.570 -0.249 0.000 2.389 215 I HA -0.021 4.152 4.170 0.006 0.000 0.295 215 I C 1.097 177.097 176.117 -0.195 0.000 1.117 215 I CA 0.397 61.361 61.300 -0.559 0.000 1.317 215 I CB 0.248 37.656 38.000 -0.987 0.000 1.431 215 I HN -0.203 nan 8.210 nan 0.000 0.521 216 K N 2.872 123.202 120.400 -0.117 0.000 2.358 216 K HA 0.127 4.451 4.320 0.006 0.000 0.197 216 K C 0.345 176.957 176.600 0.019 0.000 1.025 216 K CA -0.015 56.292 56.287 0.034 0.000 1.104 216 K CB 0.223 32.766 32.500 0.072 0.000 0.855 216 K HN 0.462 nan 8.250 nan 0.000 0.531 217 T N 5.253 119.790 114.554 -0.029 0.000 2.793 217 T HA 0.042 4.396 4.350 0.006 0.000 0.289 217 T C -2.287 172.467 174.700 0.090 0.000 0.956 217 T CA -0.937 61.199 62.100 0.060 0.000 1.177 217 T CB 0.280 69.239 68.868 0.152 0.000 0.897 217 T HN 0.114 nan 8.240 nan 0.000 0.533 218 P HA 0.140 nan 4.420 nan 0.000 0.264 218 P C 0.990 178.326 177.300 0.060 0.000 1.193 218 P CA 0.412 63.548 63.100 0.060 0.000 0.763 218 P CB 0.501 32.221 31.700 0.033 0.000 0.810 219 G N 2.684 111.526 108.800 0.070 0.000 2.217 219 G HA2 -0.365 3.598 3.960 0.006 0.000 0.246 219 G HA3 -0.365 3.598 3.960 0.006 0.000 0.246 219 G C 0.570 175.499 174.900 0.048 0.000 0.990 219 G CA 0.181 45.310 45.100 0.048 0.000 0.627 219 G HN 0.451 nan 8.290 nan 0.000 0.522 220 F N 0.620 120.504 119.950 -0.110 0.000 1.993 220 F HA 0.024 4.554 4.527 0.005 0.000 0.297 220 F C 2.519 178.218 175.800 -0.168 0.000 1.177 220 F CA 2.741 60.587 58.000 -0.258 0.000 1.182 220 F CB -0.613 38.073 39.000 -0.523 0.000 0.958 220 F HN 0.261 nan 8.300 nan 0.000 0.496 221 W N 0.703 122.307 121.300 0.506 0.000 2.424 221 W HA -0.196 4.467 4.660 0.005 0.000 0.264 221 W C 2.360 179.034 176.519 0.258 0.000 1.229 221 W CA 0.601 58.182 57.345 0.393 0.000 1.208 221 W CB -0.413 29.191 29.460 0.240 0.000 1.127 221 W HN 0.237 nan 8.180 nan 0.000 0.588 222 Q N 0.419 120.414 119.800 0.324 0.000 2.096 222 Q HA -0.164 4.180 4.340 0.006 0.000 0.197 222 Q C 1.799 177.895 176.000 0.161 0.000 0.964 222 Q CA 1.497 57.422 55.803 0.204 0.000 0.838 222 Q CB -1.062 27.743 28.738 0.110 0.000 0.906 222 Q HN 0.507 nan 8.270 nan 0.000 0.444 223 E N 0.528 120.778 120.200 0.082 0.000 2.051 223 E HA -0.167 4.187 4.350 0.006 0.000 0.192 223 E C 1.782 178.390 176.600 0.014 0.000 0.991 223 E CA 0.628 57.016 56.400 -0.020 0.000 0.799 223 E CB -0.185 29.417 29.700 -0.163 0.000 0.748 223 E HN 0.266 nan 8.360 nan 0.000 0.449 224 F N 1.542 121.470 119.950 -0.036 0.000 2.154 224 F HA -0.207 4.323 4.527 0.005 0.000 0.301 224 F C 2.506 178.394 175.800 0.147 0.000 1.087 224 F CA 1.909 59.943 58.000 0.057 0.000 1.274 224 F CB -0.008 39.198 39.000 0.343 0.000 1.009 224 F HN -0.084 nan 8.300 nan 0.000 0.485 225 R N 0.091 120.836 120.500 0.407 0.000 2.115 225 R HA -0.114 4.229 4.340 0.006 0.000 0.226 225 R C 1.800 178.184 176.300 0.139 0.000 1.100 225 R CA 1.647 57.932 56.100 0.309 0.000 0.980 225 R CB -0.338 30.147 30.300 0.308 0.000 0.875 225 R HN 0.287 nan 8.270 nan 0.000 0.445 226 D N 0.317 120.766 120.400 0.081 0.000 2.091 226 D HA -0.110 4.534 4.640 0.006 0.000 0.199 226 D C 1.948 178.242 176.300 -0.010 0.000 0.980 226 D CA 1.077 55.096 54.000 0.033 0.000 0.831 226 D CB -0.135 40.673 40.800 0.014 0.000 0.987 226 D HN 0.216 nan 8.370 nan 0.000 0.460 227 R N 0.340 120.797 120.500 -0.071 0.000 2.120 227 R HA -0.059 4.284 4.340 0.006 0.000 0.234 227 R C 2.317 178.554 176.300 -0.105 0.000 1.123 227 R CA 1.200 57.233 56.100 -0.113 0.000 0.975 227 R CB -0.231 29.950 30.300 -0.199 0.000 0.866 227 R HN 0.109 nan 8.270 nan 0.000 0.446 228 T N 0.724 115.204 114.554 -0.123 0.000 2.706 228 T HA -0.043 4.311 4.350 0.006 0.000 0.255 228 T C 1.610 176.348 174.700 0.063 0.000 1.048 228 T CA 0.771 62.845 62.100 -0.044 0.000 1.153 228 T CB 0.046 68.895 68.868 -0.031 0.000 0.865 228 T HN 0.054 nan 8.240 nan 0.000 0.414 229 K N 1.665 122.117 120.400 0.086 0.000 2.211 229 K HA 0.041 4.365 4.320 0.006 0.000 0.204 229 K C 2.376 179.019 176.600 0.072 0.000 1.047 229 K CA 1.052 57.401 56.287 0.103 0.000 0.935 229 K CB -0.645 31.919 32.500 0.107 0.000 0.728 229 K HN 0.356 nan 8.250 nan 0.000 0.452 230 A N 1.232 124.078 122.820 0.044 0.000 1.933 230 A HA -0.102 4.222 4.320 0.006 0.000 0.218 230 A C 2.191 179.795 177.584 0.033 0.000 1.175 230 A CA 1.134 53.189 52.037 0.029 0.000 0.628 230 A CB -0.396 18.608 19.000 0.007 0.000 0.814 230 A HN 0.206 nan 8.150 nan 0.000 0.444 231 I N -1.419 119.175 120.570 0.041 0.000 2.500 231 I HA -0.036 4.138 4.170 0.006 0.000 0.252 231 I C 0.488 176.642 176.117 0.062 0.000 1.142 231 I CA 0.703 62.032 61.300 0.049 0.000 1.451 231 I CB -0.045 37.991 38.000 0.060 0.000 1.093 231 I HN 0.346 nan 8.210 nan 0.000 0.430 232 N N 0.501 119.251 118.700 0.084 0.000 2.699 232 N HA 0.147 4.891 4.740 0.006 0.000 0.271 232 N C -2.173 173.408 175.510 0.119 0.000 1.216 232 N CA -1.474 51.632 53.050 0.093 0.000 0.844 232 N CB 1.393 39.944 38.487 0.107 0.000 1.462 232 N HN -0.232 nan 8.380 nan 0.000 0.555 233 P HA -0.045 nan 4.420 nan 0.000 0.228 233 P C 0.012 177.406 177.300 0.158 0.000 1.151 233 P CA 0.993 64.162 63.100 0.115 0.000 0.770 233 P CB 0.563 32.314 31.700 0.085 0.000 0.786 234 E N -0.496 119.816 120.200 0.186 0.000 2.451 234 E HA 0.287 4.641 4.350 0.006 0.000 0.194 234 E C 0.617 177.484 176.600 0.444 0.000 1.027 234 E CA -0.539 56.038 56.400 0.295 0.000 0.914 234 E CB 0.135 29.984 29.700 0.248 0.000 1.054 234 E HN 0.172 nan 8.360 nan 0.000 0.461 235 A N 0.856 123.881 122.820 0.342 0.000 2.388 235 A HA 0.216 4.540 4.320 0.006 0.000 0.257 235 A C -0.712 177.153 177.584 0.468 0.000 1.095 235 A CA -0.262 52.013 52.037 0.398 0.000 0.791 235 A CB 0.182 19.368 19.000 0.310 0.000 1.029 235 A HN 0.150 nan 8.150 nan 0.000 0.489 236 Y N 2.518 123.027 120.300 0.348 0.000 2.341 236 Y HA 0.531 5.084 4.550 0.005 0.000 0.340 236 Y C -0.404 175.585 175.900 0.147 0.000 0.997 236 Y CA -1.281 56.928 58.100 0.182 0.000 1.149 236 Y CB 0.754 39.306 38.460 0.155 0.000 1.171 236 Y HN 0.492 nan 8.280 nan 0.000 0.494 237 I N 8.026 128.507 120.570 -0.147 0.000 2.371 237 I HA 0.288 4.462 4.170 0.006 0.000 0.282 237 I C -0.994 174.713 176.117 -0.683 0.000 1.031 237 I CA -0.905 60.255 61.300 -0.232 0.000 1.180 237 I CB 0.730 38.792 38.000 0.104 0.000 1.336 237 I HN 0.265 nan 8.210 nan 0.000 0.467 238 V N 3.370 122.748 119.914 -0.893 0.000 2.417 238 V HA 0.707 4.831 4.120 0.006 0.000 0.291 238 V C 0.603 176.120 176.094 -0.961 0.000 1.024 238 V CA -0.646 61.083 62.300 -0.951 0.000 0.861 238 V CB 1.172 32.391 31.823 -1.006 0.000 0.985 238 V HN 0.754 nan 8.190 nan 0.000 0.436 239 G N 1.955 110.112 108.800 -1.072 0.000 2.377 239 G HA2 0.506 4.470 3.960 0.006 0.000 0.299 239 G HA3 0.506 4.470 3.960 0.006 0.000 0.299 239 G C -0.198 174.289 174.900 -0.688 0.000 1.150 239 G CA -0.442 43.931 45.100 -1.212 0.000 0.847 239 G HN 0.886 nan 8.290 nan 0.000 0.501 240 E N 1.981 121.791 120.200 -0.649 0.000 2.280 240 E HA 0.285 4.639 4.350 0.006 0.000 0.279 240 E C -0.106 176.134 176.600 -0.600 0.000 1.325 240 E CA -0.358 55.767 56.400 -0.458 0.000 1.486 240 E CB 0.181 29.644 29.700 -0.394 0.000 1.466 240 E HN 0.184 nan 8.360 nan 0.000 0.473 241 V N 2.270 121.930 119.914 -0.424 0.000 2.498 241 V HA 0.049 4.173 4.120 0.006 0.000 0.279 241 V C 0.768 176.751 176.094 -0.185 0.000 1.048 241 V CA -0.345 61.741 62.300 -0.356 0.000 0.967 241 V CB 0.724 32.385 31.823 -0.270 0.000 0.988 241 V HN 0.644 nan 8.190 nan 0.000 0.473 242 W N 3.257 124.517 121.300 -0.066 0.000 2.376 242 W HA 0.128 4.792 4.660 0.006 0.000 0.324 242 W C 1.790 178.313 176.519 0.006 0.000 1.191 242 W CA 0.738 57.983 57.345 -0.167 0.000 1.282 242 W CB -0.522 28.782 29.460 -0.261 0.000 1.185 242 W HN 0.731 nan 8.180 nan 0.000 0.458 243 G N -0.320 108.623 108.800 0.238 0.000 2.882 243 G HA2 0.050 4.014 3.960 0.006 0.000 0.164 243 G HA3 0.050 4.014 3.960 0.006 0.000 0.164 243 G C -1.044 173.994 174.900 0.230 0.000 1.429 243 G CA -0.348 44.875 45.100 0.204 0.000 1.059 243 G HN -0.063 nan 8.290 nan 0.000 0.581 244 D N -0.109 120.412 120.400 0.202 0.000 2.554 244 D HA 0.086 4.729 4.640 0.006 0.000 0.251 244 D C 0.827 177.335 176.300 0.346 0.000 1.213 244 D CA 0.279 54.426 54.000 0.244 0.000 0.900 244 D CB 0.319 41.201 40.800 0.136 0.000 1.135 244 D HN 0.039 nan 8.370 nan 0.000 0.522 245 S N 3.643 119.635 115.700 0.485 0.000 2.574 245 S HA 0.125 4.598 4.470 0.006 0.000 0.242 245 S C 1.605 176.450 174.600 0.408 0.000 0.982 245 S CA -0.493 58.010 58.200 0.505 0.000 0.977 245 S CB 0.264 63.632 63.200 0.280 0.000 0.814 245 S HN 0.462 nan 8.310 nan 0.000 0.464 246 R N 1.434 122.168 120.500 0.390 0.000 2.200 246 R HA -0.156 4.188 4.340 0.006 0.000 0.234 246 R C 2.335 178.613 176.300 -0.036 0.000 1.127 246 R CA 1.107 57.350 56.100 0.237 0.000 0.989 246 R CB -0.177 30.223 30.300 0.166 0.000 0.869 246 R HN 0.508 nan 8.270 nan 0.000 0.459 247 Q N -0.028 119.612 119.800 -0.266 0.000 2.124 247 Q HA -0.177 4.167 4.340 0.006 0.000 0.202 247 Q C 1.128 176.684 176.000 -0.741 0.000 0.977 247 Q CA 1.372 56.761 55.803 -0.689 0.000 0.850 247 Q CB 0.124 28.035 28.738 -1.379 0.000 0.901 247 Q HN 0.479 nan 8.270 nan 0.000 0.429 248 W N -0.393 120.775 121.300 -0.220 0.000 3.114 248 W HA 0.229 4.893 4.660 0.007 0.000 0.279 248 W C 0.250 176.544 176.519 -0.375 0.000 1.277 248 W CA -0.109 56.945 57.345 -0.485 0.000 1.630 248 W CB 0.369 29.282 29.460 -0.911 0.000 1.087 248 W HN 0.056 nan 8.180 nan 0.000 0.637 249 L N 2.546 123.751 121.223 -0.030 0.000 2.923 249 L HA 0.088 4.431 4.340 0.006 0.000 0.231 249 L C 0.977 177.848 176.870 0.001 0.000 1.300 249 L CA 0.050 54.860 54.840 -0.049 0.000 1.184 249 L CB -0.335 41.607 42.059 -0.196 0.000 1.511 249 L HN -0.149 nan 8.230 nan 0.000 0.448 250 D N -1.002 119.385 120.400 -0.022 0.000 2.398 250 D HA 0.105 4.748 4.640 0.006 0.000 0.210 250 D C 1.300 177.607 176.300 0.012 0.000 1.094 250 D CA 0.585 54.584 54.000 -0.002 0.000 0.839 250 D CB 0.877 41.658 40.800 -0.032 0.000 0.963 250 D HN 0.320 nan 8.370 nan 0.000 0.506 251 G N 0.234 109.042 108.800 0.013 0.000 2.195 251 G HA2 -0.267 3.696 3.960 0.006 0.000 0.224 251 G HA3 -0.267 3.696 3.960 0.006 0.000 0.224 251 G C 0.922 175.848 174.900 0.044 0.000 0.990 251 G CA 0.546 45.666 45.100 0.033 0.000 0.639 251 G HN 0.678 nan 8.290 nan 0.000 0.514 252 T N -2.707 111.868 114.554 0.034 0.000 3.182 252 T HA 0.615 4.968 4.350 0.006 0.000 0.277 252 T C 0.969 175.720 174.700 0.084 0.000 1.013 252 T CA 0.949 63.082 62.100 0.056 0.000 0.900 252 T CB 0.598 69.489 68.868 0.039 0.000 1.098 252 T HN 0.510 nan 8.240 nan 0.000 0.543 253 Q N -0.394 119.445 119.800 0.066 0.000 1.740 253 Q HA 0.457 4.801 4.340 0.006 0.000 0.152 253 Q C -0.820 175.298 176.000 0.198 0.000 0.431 253 Q CA -0.633 55.218 55.803 0.081 0.000 0.665 253 Q CB 0.609 29.244 28.738 -0.171 0.000 1.023 253 Q HN 0.338 nan 8.270 nan 0.000 0.247 254 F N 2.061 122.024 119.950 0.022 0.000 2.370 254 F HA 0.189 4.720 4.527 0.007 0.000 0.324 254 F C 0.979 176.737 175.800 -0.070 0.000 1.116 254 F CA -0.983 56.961 58.000 -0.094 0.000 1.123 254 F CB 0.215 39.065 39.000 -0.251 0.000 1.238 254 F HN 0.221 nan 8.300 nan 0.000 0.536 255 D N 0.270 120.742 120.400 0.119 0.000 2.347 255 D HA 0.239 4.882 4.640 0.006 0.000 0.215 255 D C 0.993 177.307 176.300 0.023 0.000 0.976 255 D CA 0.823 54.874 54.000 0.084 0.000 0.884 255 D CB 0.389 41.299 40.800 0.183 0.000 0.915 255 D HN 0.665 nan 8.370 nan 0.000 0.526 256 G N -0.828 107.940 108.800 -0.052 0.000 2.322 256 G HA2 0.424 4.387 3.960 0.006 0.000 0.295 256 G HA3 0.424 4.387 3.960 0.006 0.000 0.295 256 G C -1.435 173.337 174.900 -0.214 0.000 1.369 256 G CA -0.221 44.794 45.100 -0.142 0.000 0.821 256 G HN 0.103 nan 8.290 nan 0.000 0.536 257 V N -2.924 116.849 119.914 -0.236 0.000 3.160 257 V HA 0.792 4.916 4.120 0.006 0.000 0.310 257 V C 0.409 176.374 176.094 -0.216 0.000 1.181 257 V CA -1.345 60.809 62.300 -0.243 0.000 1.047 257 V CB 1.894 33.629 31.823 -0.148 0.000 1.068 257 V HN 0.868 nan 8.190 nan 0.000 0.441 258 M N 2.965 122.443 119.600 -0.204 0.000 2.522 258 M HA 0.229 4.713 4.480 0.006 0.000 0.333 258 M C 0.227 176.473 176.300 -0.089 0.000 1.632 258 M CA 0.259 55.450 55.300 -0.181 0.000 1.293 258 M CB -0.600 31.921 32.600 -0.132 0.000 1.857 258 M HN 0.726 nan 8.290 nan 0.000 0.456 259 N N 2.523 121.165 118.700 -0.095 0.000 3.050 259 N HA 0.046 4.790 4.740 0.006 0.000 0.289 259 N C 0.087 175.671 175.510 0.124 0.000 1.209 259 N CA 0.215 53.311 53.050 0.077 0.000 1.154 259 N CB -0.069 38.481 38.487 0.105 0.000 1.444 259 N HN 0.427 nan 8.380 nan 0.000 0.529 260 Y N 0.581 120.987 120.300 0.176 0.000 2.333 260 Y HA -0.094 4.460 4.550 0.006 0.000 0.290 260 Y C 1.852 177.873 175.900 0.200 0.000 1.144 260 Y CA 0.750 58.966 58.100 0.193 0.000 1.228 260 Y CB 0.011 38.592 38.460 0.201 0.000 0.985 260 Y HN 0.415 nan 8.280 nan 0.000 0.542 261 L N -1.454 119.968 121.223 0.331 0.000 2.349 261 L HA -0.235 4.108 4.340 0.006 0.000 0.220 261 L C 2.037 179.001 176.870 0.157 0.000 1.130 261 L CA 1.297 56.269 54.840 0.220 0.000 0.791 261 L CB -0.482 41.706 42.059 0.216 0.000 0.918 261 L HN 0.312 nan 8.230 nan 0.000 0.444 262 F N 0.011 119.976 119.950 0.025 0.000 2.505 262 F HA 0.185 4.715 4.527 0.006 0.000 0.289 262 F C 2.313 178.077 175.800 -0.060 0.000 1.101 262 F CA 0.633 58.559 58.000 -0.125 0.000 1.446 262 F CB -0.014 38.812 39.000 -0.290 0.000 1.123 262 F HN -0.083 nan 8.300 nan 0.000 0.564 263 A N 0.795 123.666 122.820 0.084 0.000 1.898 263 A HA 0.060 4.384 4.320 0.006 0.000 0.216 263 A C 2.426 180.040 177.584 0.051 0.000 1.181 263 A CA 1.553 53.650 52.037 0.100 0.000 0.620 263 A CB -1.730 17.444 19.000 0.289 0.000 0.819 263 A HN 0.486 nan 8.150 nan 0.000 0.442 264 G N 0.374 109.238 108.800 0.106 0.000 2.639 264 G HA2 -0.190 3.774 3.960 0.006 0.000 0.216 264 G HA3 -0.190 3.774 3.960 0.006 0.000 0.216 264 G C -0.233 174.576 174.900 -0.152 0.000 1.267 264 G CA 1.413 46.477 45.100 -0.059 0.000 0.801 264 G HN 0.466 nan 8.290 nan 0.000 0.592 265 P HA -0.073 nan 4.420 nan 0.000 0.215 265 P C 2.112 179.289 177.300 -0.205 0.000 1.157 265 P CA 2.125 65.172 63.100 -0.089 0.000 0.874 265 P CB -0.319 31.391 31.700 0.016 0.000 0.790 266 T N -0.401 113.952 114.554 -0.335 0.000 2.665 266 T HA -0.163 4.191 4.350 0.006 0.000 0.268 266 T C 1.750 176.254 174.700 -0.328 0.000 1.035 266 T CA 1.339 63.145 62.100 -0.489 0.000 1.151 266 T CB -0.949 67.486 68.868 -0.722 0.000 0.862 266 T HN 0.088 nan 8.240 nan 0.000 0.438 267 I N 1.088 121.523 120.570 -0.225 0.000 2.286 267 I HA -0.096 4.078 4.170 0.006 0.000 0.245 267 I C 2.911 178.926 176.117 -0.169 0.000 1.104 267 I CA 0.874 62.080 61.300 -0.156 0.000 1.397 267 I CB -0.489 37.448 38.000 -0.104 0.000 1.072 267 I HN 0.177 nan 8.210 nan 0.000 0.417 268 A N 0.676 123.395 122.820 -0.167 0.000 1.978 268 A HA -0.259 4.065 4.320 0.006 0.000 0.220 268 A C 2.177 179.686 177.584 -0.125 0.000 1.170 268 A CA 1.684 53.645 52.037 -0.126 0.000 0.636 268 A CB -0.747 18.190 19.000 -0.105 0.000 0.810 268 A HN 0.498 nan 8.150 nan 0.000 0.448 269 F N 0.225 119.950 119.950 -0.375 0.000 2.188 269 F HA 0.291 4.823 4.527 0.007 0.000 0.289 269 F C 2.412 178.004 175.800 -0.346 0.000 1.082 269 F CA 0.872 58.609 58.000 -0.438 0.000 1.282 269 F CB -0.540 37.950 39.000 -0.851 0.000 1.060 269 F HN 0.185 nan 8.300 nan 0.000 0.493 270 A N 0.049 122.584 122.820 -0.475 0.000 2.015 270 A HA 0.128 4.451 4.320 0.006 0.000 0.219 270 A C 2.135 179.529 177.584 -0.317 0.000 1.163 270 A CA 1.755 53.534 52.037 -0.430 0.000 0.646 270 A CB -1.214 17.672 19.000 -0.189 0.000 0.806 270 A HN 0.516 nan 8.150 nan 0.000 0.448 271 A N -2.230 120.441 122.820 -0.248 0.000 2.026 271 A HA 0.491 4.815 4.320 0.006 0.000 0.201 271 A C 1.873 179.346 177.584 -0.186 0.000 1.318 271 A CA 1.251 53.182 52.037 -0.177 0.000 0.857 271 A CB -0.847 18.083 19.000 -0.116 0.000 0.939 271 A HN 1.890 nan 8.150 nan 0.000 0.476 272 G N 1.145 109.826 108.800 -0.198 0.000 2.611 272 G HA2 -0.479 3.485 3.960 0.006 0.000 0.301 272 G HA3 -0.479 3.485 3.960 0.006 0.000 0.301 272 G C 0.569 175.399 174.900 -0.116 0.000 1.233 272 G CA 1.501 46.496 45.100 -0.175 0.000 0.993 272 G HN 0.916 nan 8.290 nan 0.000 0.553 273 D N 0.330 120.663 120.400 -0.110 0.000 2.190 273 D HA -0.117 4.526 4.640 0.006 0.000 0.200 273 D C 2.161 178.416 176.300 -0.074 0.000 0.992 273 D CA 1.838 55.791 54.000 -0.079 0.000 0.854 273 D CB -0.360 40.396 40.800 -0.073 0.000 0.936 273 D HN 0.692 nan 8.370 nan 0.000 0.462 274 R N 0.252 120.702 120.500 -0.084 0.000 2.261 274 R HA -0.004 4.340 4.340 0.006 0.000 0.236 274 R C 0.269 176.532 176.300 -0.062 0.000 1.141 274 R CA 0.350 56.407 56.100 -0.070 0.000 1.001 274 R CB -0.423 29.831 30.300 -0.075 0.000 0.866 274 R HN 0.165 nan 8.270 nan 0.000 0.468 275 V N 1.964 121.838 119.914 -0.068 0.000 2.475 275 V HA -0.111 4.013 4.120 0.006 0.000 0.292 275 V C 1.866 177.922 176.094 -0.064 0.000 1.003 275 V CA 0.253 62.515 62.300 -0.062 0.000 1.120 275 V CB 1.195 32.981 31.823 -0.062 0.000 0.937 275 V HN 0.056 nan 8.190 nan 0.000 0.476 276 V N 5.989 125.870 119.914 -0.055 0.000 2.278 276 V HA -0.276 3.847 4.120 0.006 0.000 0.251 276 V C 2.082 178.129 176.094 -0.079 0.000 1.062 276 V CA 2.275 64.542 62.300 -0.055 0.000 1.038 276 V CB -0.720 31.078 31.823 -0.040 0.000 0.646 276 V HN 0.903 nan 8.190 nan 0.000 0.447 277 L N -1.874 119.290 121.223 -0.099 0.000 4.342 277 L HA -0.323 4.021 4.340 0.006 0.000 0.395 277 L C 1.505 178.291 176.870 -0.141 0.000 0.764 277 L CA 2.466 57.212 54.840 -0.157 0.000 2.417 277 L CB -1.532 40.420 42.059 -0.178 0.000 1.210 277 L HN 0.554 nan 8.230 nan 0.000 0.626 278 E N -1.187 118.958 120.200 -0.093 0.000 2.250 278 E HA -0.005 4.349 4.350 0.006 0.000 0.192 278 E C 1.256 177.823 176.600 -0.056 0.000 0.986 278 E CA 0.960 57.315 56.400 -0.075 0.000 0.849 278 E CB -0.091 29.575 29.700 -0.057 0.000 0.797 278 E HN 0.574 nan 8.360 nan 0.000 0.482 279 Q N 0.496 120.270 119.800 -0.043 0.000 2.360 279 Q HA 0.082 4.425 4.340 0.006 0.000 0.202 279 Q C 0.320 176.321 176.000 0.002 0.000 0.915 279 Q CA 0.162 55.954 55.803 -0.018 0.000 0.943 279 Q CB 0.452 29.187 28.738 -0.005 0.000 1.064 279 Q HN 0.105 nan 8.270 nan 0.000 0.511 280 V N 3.218 123.115 119.914 -0.027 0.000 2.416 280 V HA -0.100 4.023 4.120 0.006 0.000 0.267 280 V C 0.799 176.917 176.094 0.040 0.000 1.007 280 V CA 0.236 62.532 62.300 -0.006 0.000 1.102 280 V CB 0.007 31.776 31.823 -0.090 0.000 1.035 280 V HN 0.221 nan 8.190 nan 0.000 0.473 281 Q N 4.437 124.326 119.800 0.148 0.000 2.684 281 Q HA -0.007 4.337 4.340 0.006 0.000 0.233 281 Q C 1.563 177.631 176.000 0.113 0.000 1.352 281 Q CA 0.717 56.573 55.803 0.089 0.000 0.872 281 Q CB -0.047 28.704 28.738 0.023 0.000 1.674 281 Q HN 0.970 nan 8.270 nan 0.000 0.558 282 S N 2.268 117.994 115.700 0.045 0.000 2.469 282 S HA -0.170 4.304 4.470 0.006 0.000 0.238 282 S C 1.684 176.268 174.600 -0.026 0.000 0.998 282 S CA 0.543 58.795 58.200 0.086 0.000 0.957 282 S CB -0.087 63.155 63.200 0.069 0.000 0.764 282 S HN 0.579 nan 8.310 nan 0.000 0.514 283 R N 1.506 121.912 120.500 -0.156 0.000 2.073 283 R HA -0.062 4.282 4.340 0.006 0.000 0.229 283 R C 1.041 176.976 176.300 -0.608 0.000 1.120 283 R CA 1.862 57.755 56.100 -0.345 0.000 0.967 283 R CB -0.710 29.348 30.300 -0.404 0.000 0.862 283 R HN 0.411 nan 8.270 nan 0.000 0.436 284 D N -0.704 119.311 120.400 -0.642 0.000 2.144 284 D HA 0.002 4.646 4.640 0.006 0.000 0.207 284 D C 0.414 176.548 176.300 -0.277 0.000 0.970 284 D CA 1.269 54.692 54.000 -0.963 0.000 0.853 284 D CB 0.103 40.263 40.800 -1.066 0.000 1.007 284 D HN 0.389 nan 8.370 nan 0.000 0.469 285 Y N -2.021 118.156 120.300 -0.204 0.000 2.644 285 Y HA 0.684 5.238 4.550 0.006 0.000 0.338 285 Y C -1.224 174.614 175.900 -0.103 0.000 1.119 285 Y CA -1.528 56.543 58.100 -0.048 0.000 1.060 285 Y CB 1.025 39.563 38.460 0.129 0.000 1.294 285 Y HN -0.427 nan 8.280 nan 0.000 0.472 286 Q N 2.757 122.433 119.800 -0.206 0.000 2.571 286 Q HA 0.320 4.664 4.340 0.006 0.000 0.243 286 Q C -2.609 173.002 176.000 -0.649 0.000 1.055 286 Q CA -2.311 53.087 55.803 -0.675 0.000 0.815 286 Q CB 1.400 29.701 28.738 -0.729 0.000 1.151 286 Q HN 0.353 nan 8.270 nan 0.000 0.519 287 P HA 0.044 nan 4.420 nan 0.000 0.220 287 P C -1.373 175.887 177.300 -0.067 0.000 1.778 287 P CA -0.063 62.850 63.100 -0.311 0.000 0.912 287 P CB -0.654 30.819 31.700 -0.379 0.000 1.861 288 Y N -2.177 118.031 120.300 -0.152 0.000 2.575 288 Y HA 0.483 5.038 4.550 0.007 0.000 0.346 288 Y C -3.032 172.826 175.900 -0.071 0.000 1.260 288 Y CA -2.036 55.999 58.100 -0.108 0.000 1.317 288 Y CB -0.244 38.144 38.460 -0.119 0.000 1.352 288 Y HN -0.172 nan 8.280 nan 0.000 0.492 289 P HA 0.462 nan 4.420 nan 0.000 0.293 289 P C -2.798 174.536 177.300 0.057 0.000 1.304 289 P CA -1.687 61.493 63.100 0.133 0.000 0.767 289 P CB 0.257 32.020 31.700 0.106 0.000 1.247 290 P HA 0.174 nan 4.420 nan 0.000 0.267 290 P C -0.517 176.810 177.300 0.046 0.000 1.200 290 P CA 0.543 63.635 63.100 -0.014 0.000 0.772 290 P CB 0.266 31.929 31.700 -0.062 0.000 0.855 291 L N 2.082 123.327 121.223 0.035 0.000 2.333 291 L HA 0.528 4.871 4.340 0.006 0.000 0.269 291 L C -0.134 176.879 176.870 0.239 0.000 1.010 291 L CA -0.810 54.140 54.840 0.184 0.000 0.818 291 L CB 1.009 43.157 42.059 0.149 0.000 1.306 291 L HN 0.230 nan 8.230 nan 0.000 0.430 292 F N -0.226 119.815 119.950 0.150 0.000 2.450 292 F HA 0.466 4.997 4.527 0.006 0.000 0.328 292 F C 1.212 177.101 175.800 0.149 0.000 1.068 292 F CA -0.219 57.897 58.000 0.194 0.000 1.007 292 F CB 1.436 40.489 39.000 0.088 0.000 1.251 292 F HN 0.546 nan 8.300 nan 0.000 0.492 293 A N 1.476 124.513 122.820 0.361 0.000 1.903 293 A HA -0.186 4.137 4.320 0.006 0.000 0.219 293 A C 2.206 179.729 177.584 -0.102 0.000 1.191 293 A CA 2.400 54.410 52.037 -0.044 0.000 0.638 293 A CB -1.425 17.686 19.000 0.184 0.000 0.823 293 A HN 0.854 nan 8.150 nan 0.000 0.451 294 A N -0.585 122.253 122.820 0.031 0.000 1.972 294 A HA -0.174 4.150 4.320 0.006 0.000 0.219 294 A C 1.926 179.486 177.584 -0.039 0.000 1.169 294 A CA 1.736 53.762 52.037 -0.019 0.000 0.635 294 A CB -0.459 18.530 19.000 -0.017 0.000 0.810 294 A HN 0.694 nan 8.150 nan 0.000 0.446 295 E N -1.850 118.355 120.200 0.010 0.000 2.076 295 E HA -0.126 4.228 4.350 0.006 0.000 0.190 295 E C 1.909 178.484 176.600 -0.042 0.000 0.979 295 E CA 1.027 57.429 56.400 0.003 0.000 0.807 295 E CB -0.325 29.423 29.700 0.080 0.000 0.761 295 E HN 0.713 nan 8.360 nan 0.000 0.454 296 Y N 1.912 122.040 120.300 -0.287 0.000 2.128 296 Y HA -0.267 4.287 4.550 0.008 0.000 0.284 296 Y C 2.205 177.829 175.900 -0.460 0.000 1.154 296 Y CA 1.368 59.182 58.100 -0.476 0.000 1.149 296 Y CB -0.725 37.151 38.460 -0.973 0.000 0.976 296 Y HN -0.009 nan 8.280 nan 0.000 0.505 297 A N -0.649 121.835 122.820 -0.560 0.000 1.883 297 A HA -0.221 4.102 4.320 0.006 0.000 0.217 297 A C 2.288 179.759 177.584 -0.189 0.000 1.186 297 A CA 2.594 54.414 52.037 -0.361 0.000 0.624 297 A CB -1.424 17.553 19.000 -0.037 0.000 0.822 297 A HN 0.519 nan 8.150 nan 0.000 0.444 298 T N -0.051 114.425 114.554 -0.131 0.000 2.684 298 T HA -0.161 4.193 4.350 0.006 0.000 0.267 298 T C 1.951 176.592 174.700 -0.099 0.000 1.036 298 T CA 1.763 63.813 62.100 -0.083 0.000 1.148 298 T CB -0.206 68.626 68.868 -0.061 0.000 0.863 298 T HN 0.515 nan 8.240 nan 0.000 0.436 299 K N 0.330 120.654 120.400 -0.126 0.000 2.057 299 K HA 0.079 4.403 4.320 0.006 0.000 0.206 299 K C 2.312 178.826 176.600 -0.143 0.000 1.050 299 K CA 0.977 57.196 56.287 -0.112 0.000 0.935 299 K CB -0.242 32.207 32.500 -0.085 0.000 0.715 299 K HN 0.317 nan 8.250 nan 0.000 0.439 300 I N 1.264 121.677 120.570 -0.262 0.000 2.202 300 I HA -0.290 3.884 4.170 0.006 0.000 0.242 300 I C 2.255 178.308 176.117 -0.107 0.000 1.091 300 I CA 1.340 62.500 61.300 -0.234 0.000 1.368 300 I CB -0.187 37.538 38.000 -0.459 0.000 1.058 300 I HN 0.263 nan 8.210 nan 0.000 0.410 301 Q N 0.161 119.911 119.800 -0.084 0.000 2.181 301 Q HA -0.282 4.061 4.340 0.006 0.000 0.205 301 Q C 2.006 177.984 176.000 -0.038 0.000 0.980 301 Q CA 1.655 57.444 55.803 -0.023 0.000 0.862 301 Q CB -0.119 28.623 28.738 0.007 0.000 0.905 301 Q HN 0.505 nan 8.270 nan 0.000 0.429 302 E N 0.060 120.226 120.200 -0.056 0.000 2.028 302 E HA -0.161 4.193 4.350 0.006 0.000 0.191 302 E C 1.997 178.551 176.600 -0.077 0.000 0.988 302 E CA 1.079 57.442 56.400 -0.061 0.000 0.799 302 E CB 0.158 29.821 29.700 -0.062 0.000 0.755 302 E HN 0.120 nan 8.360 nan 0.000 0.447 303 V N 1.488 121.367 119.914 -0.058 0.000 2.380 303 V HA -0.290 3.834 4.120 0.006 0.000 0.251 303 V C 2.442 178.510 176.094 -0.044 0.000 1.063 303 V CA 1.575 63.849 62.300 -0.043 0.000 1.055 303 V CB -0.426 31.434 31.823 0.062 0.000 0.657 303 V HN 0.351 nan 8.190 nan 0.000 0.455 304 L N -0.853 120.369 121.223 -0.002 0.000 2.093 304 L HA -0.157 4.187 4.340 0.006 0.000 0.208 304 L C 2.028 178.904 176.870 0.009 0.000 1.085 304 L CA 1.324 56.168 54.840 0.007 0.000 0.755 304 L CB -0.305 41.726 42.059 -0.047 0.000 0.904 304 L HN 0.349 nan 8.230 nan 0.000 0.435 305 Q N -0.401 119.381 119.800 -0.031 0.000 2.244 305 Q HA 0.017 4.361 4.340 0.006 0.000 0.239 305 Q C 1.123 177.073 176.000 -0.083 0.000 0.890 305 Q CA -0.114 55.672 55.803 -0.028 0.000 0.964 305 Q CB 0.533 29.254 28.738 -0.028 0.000 1.076 305 Q HN 0.281 nan 8.270 nan 0.000 0.447 306 L N -1.224 119.887 121.223 -0.186 0.000 2.425 306 L HA 0.217 4.561 4.340 0.006 0.000 0.215 306 L C -0.500 176.144 176.870 -0.376 0.000 1.065 306 L CA 0.911 55.520 54.840 -0.384 0.000 0.842 306 L CB 0.575 42.218 42.059 -0.695 0.000 1.033 306 L HN 0.060 nan 8.230 nan 0.000 0.474 307 Y N -0.449 119.889 120.300 0.063 0.000 2.524 307 Y HA 0.538 5.090 4.550 0.004 0.000 0.344 307 Y C -2.026 173.921 175.900 0.078 0.000 1.012 307 Y CA -2.992 55.141 58.100 0.056 0.000 1.068 307 Y CB 0.292 38.779 38.460 0.044 0.000 1.249 307 Y HN -0.133 nan 8.280 nan 0.000 0.468 308 P HA -0.108 nan 4.420 nan 0.000 0.264 308 P C -0.058 177.370 177.300 0.213 0.000 1.193 308 P CA 0.227 63.438 63.100 0.184 0.000 0.763 308 P CB 0.494 32.271 31.700 0.129 0.000 0.810 309 W N 3.481 124.801 121.300 0.033 0.000 2.331 309 W HA -0.188 4.475 4.660 0.005 0.000 0.291 309 W C 1.915 178.433 176.519 -0.001 0.000 1.214 309 W CA 1.503 58.854 57.345 0.010 0.000 1.228 309 W CB -0.310 29.146 29.460 -0.006 0.000 1.135 309 W HN 0.447 nan 8.180 nan 0.000 0.537 310 E N -0.118 120.125 120.200 0.071 0.000 2.085 310 E HA -0.217 4.136 4.350 0.006 0.000 0.194 310 E C 2.126 178.640 176.600 -0.143 0.000 0.994 310 E CA 1.811 58.179 56.400 -0.053 0.000 0.801 310 E CB -0.624 29.089 29.700 0.022 0.000 0.743 310 E HN 0.359 nan 8.360 nan 0.000 0.453 311 I N 0.377 120.900 120.570 -0.078 0.000 2.353 311 I HA -0.234 3.940 4.170 0.006 0.000 0.248 311 I C 2.548 178.572 176.117 -0.156 0.000 1.119 311 I CA 0.623 61.868 61.300 -0.092 0.000 1.417 311 I CB -0.149 37.826 38.000 -0.041 0.000 1.078 311 I HN 0.061 nan 8.210 nan 0.000 0.421 312 Q N 1.411 121.110 119.800 -0.169 0.000 2.181 312 Q HA -0.151 4.193 4.340 0.006 0.000 0.205 312 Q C 2.017 177.778 176.000 -0.398 0.000 0.980 312 Q CA 1.630 57.306 55.803 -0.212 0.000 0.862 312 Q CB -0.297 28.304 28.738 -0.229 0.000 0.905 312 Q HN 0.511 nan 8.270 nan 0.000 0.429 313 L N -0.366 120.518 121.223 -0.565 0.000 2.465 313 L HA 0.001 4.345 4.340 0.006 0.000 0.224 313 L C 1.028 177.654 176.870 -0.407 0.000 1.145 313 L CA 1.300 55.790 54.840 -0.583 0.000 0.834 313 L CB -0.281 41.366 42.059 -0.688 0.000 0.944 313 L HN 0.289 nan 8.230 nan 0.000 0.451 314 T N -4.422 109.944 114.554 -0.312 0.000 3.415 314 T HA 0.244 4.598 4.350 0.006 0.000 0.282 314 T C 0.321 174.934 174.700 -0.144 0.000 1.007 314 T CA -0.575 61.357 62.100 -0.280 0.000 0.958 314 T CB 0.310 69.039 68.868 -0.231 0.000 1.171 314 T HN -0.053 nan 8.240 nan 0.000 0.500 315 Q N 1.098 120.791 119.800 -0.178 0.000 2.230 315 Q HA 0.453 4.797 4.340 0.006 0.000 0.248 315 Q C -0.990 174.907 176.000 -0.173 0.000 0.915 315 Q CA -0.837 54.883 55.803 -0.138 0.000 0.900 315 Q CB 2.350 31.033 28.738 -0.092 0.000 1.229 315 Q HN 0.372 nan 8.270 nan 0.000 0.439 316 L N 4.193 125.295 121.223 -0.201 0.000 2.272 316 L HA 0.259 4.603 4.340 0.006 0.000 0.284 316 L C -0.672 176.074 176.870 -0.207 0.000 1.045 316 L CA -0.223 54.447 54.840 -0.283 0.000 0.842 316 L CB 0.136 41.936 42.059 -0.431 0.000 1.224 316 L HN 0.397 nan 8.230 nan 0.000 0.430 317 N N 6.454 125.047 118.700 -0.178 0.000 2.525 317 N HA 0.604 5.347 4.740 0.006 0.000 0.271 317 N C -0.474 174.981 175.510 -0.091 0.000 1.194 317 N CA -0.127 52.800 53.050 -0.204 0.000 0.964 317 N CB 1.536 39.771 38.487 -0.420 0.000 1.126 317 N HN 0.672 nan 8.380 nan 0.000 0.452 318 L N -2.611 118.606 121.223 -0.009 0.000 2.933 318 L HA 0.523 4.866 4.340 0.006 0.000 0.271 318 L C -0.814 176.144 176.870 0.148 0.000 1.071 318 L CA -0.882 53.993 54.840 0.058 0.000 0.938 318 L CB 1.281 43.312 42.059 -0.046 0.000 1.534 318 L HN 0.347 nan 8.230 nan 0.000 0.396 319 L N 0.003 121.306 121.223 0.134 0.000 3.284 319 L HA 0.696 5.039 4.340 0.006 0.000 0.294 319 L C 0.409 177.348 176.870 0.116 0.000 1.183 319 L CA 0.623 55.559 54.840 0.161 0.000 1.056 319 L CB 1.114 43.286 42.059 0.188 0.000 1.513 319 L HN 0.791 nan 8.230 nan 0.000 0.601 320 A N -0.680 122.167 122.820 0.046 0.000 2.566 320 A HA 0.890 5.214 4.320 0.006 0.000 0.292 320 A C -0.865 176.616 177.584 -0.171 0.000 1.112 320 A CA -0.374 51.619 52.037 -0.073 0.000 0.707 320 A CB 2.191 21.153 19.000 -0.062 0.000 1.302 320 A HN -0.112 nan 8.150 nan 0.000 0.409 321 S N -1.799 113.664 115.700 -0.395 0.000 2.587 321 S HA 0.425 4.899 4.470 0.006 0.000 0.269 321 S C 0.831 175.138 174.600 -0.488 0.000 1.154 321 S CA 0.175 58.187 58.200 -0.313 0.000 0.824 321 S CB 0.502 63.812 63.200 0.183 0.000 1.118 321 S HN 1.500 nan 8.310 nan 0.000 0.462 322 H N 1.523 120.523 119.070 -0.117 0.000 2.437 322 H HA -0.117 4.443 4.556 0.006 0.000 0.296 322 H C 1.171 176.522 175.328 0.040 0.000 1.121 322 H CA 2.206 58.352 56.048 0.164 0.000 1.255 322 H CB -0.461 29.577 29.762 0.459 0.000 1.366 322 H HN 0.605 nan 8.280 nan 0.000 0.512 323 D N 1.413 121.443 120.400 -0.618 0.000 2.323 323 D HA -0.034 4.610 4.640 0.006 0.000 0.209 323 D C 0.627 176.765 176.300 -0.269 0.000 0.973 323 D CA 1.059 54.760 54.000 -0.498 0.000 0.874 323 D CB 0.272 40.814 40.800 -0.431 0.000 0.930 323 D HN 0.641 nan 8.370 nan 0.000 0.521 324 T N -2.632 111.780 114.554 -0.238 0.000 2.927 324 T HA 0.738 5.092 4.350 0.006 0.000 0.286 324 T C 0.110 174.734 174.700 -0.127 0.000 1.040 324 T CA -0.755 61.250 62.100 -0.159 0.000 1.010 324 T CB 1.914 70.674 68.868 -0.181 0.000 1.177 324 T HN 0.006 nan 8.240 nan 0.000 0.546 325 A N 1.022 123.823 122.820 -0.033 0.000 2.386 325 A HA 0.514 4.837 4.320 0.006 0.000 0.248 325 A C 0.778 178.343 177.584 -0.031 0.000 1.082 325 A CA -0.620 51.404 52.037 -0.022 0.000 0.789 325 A CB -0.064 18.946 19.000 0.017 0.000 1.025 325 A HN 0.853 nan 8.150 nan 0.000 0.490 326 R N -0.014 120.476 120.500 -0.016 0.000 2.774 326 R HA 0.081 4.424 4.340 0.006 0.000 0.269 326 R C 1.125 177.457 176.300 0.053 0.000 1.068 326 R CA -0.545 55.567 56.100 0.019 0.000 1.180 326 R CB 0.157 30.487 30.300 0.051 0.000 1.077 326 R HN 0.707 nan 8.270 nan 0.000 0.513 327 L N 2.362 123.637 121.223 0.086 0.000 1.976 327 L HA -0.220 4.124 4.340 0.006 0.000 0.209 327 L C 2.253 179.170 176.870 0.078 0.000 1.071 327 L CA 1.894 56.794 54.840 0.100 0.000 0.746 327 L CB -0.604 41.539 42.059 0.141 0.000 0.890 327 L HN 0.695 nan 8.230 nan 0.000 0.432 328 M N -1.121 118.527 119.600 0.080 0.000 2.143 328 M HA -0.215 4.269 4.480 0.006 0.000 0.258 328 M C 2.004 178.330 176.300 0.043 0.000 1.071 328 M CA 2.361 57.700 55.300 0.065 0.000 1.088 328 M CB -0.937 31.703 32.600 0.066 0.000 1.360 328 M HN 0.323 nan 8.290 nan 0.000 0.404 329 T N 0.160 114.737 114.554 0.038 0.000 2.809 329 T HA 0.019 4.372 4.350 0.006 0.000 0.260 329 T C 1.844 176.554 174.700 0.017 0.000 1.039 329 T CA 1.418 63.532 62.100 0.023 0.000 1.141 329 T CB -0.346 68.533 68.868 0.019 0.000 0.869 329 T HN 0.510 nan 8.240 nan 0.000 0.437 330 I N 1.140 121.725 120.570 0.026 0.000 2.530 330 I HA -0.124 4.050 4.170 0.006 0.000 0.257 330 I C 2.003 178.119 176.117 -0.002 0.000 1.179 330 I CA 0.780 62.090 61.300 0.017 0.000 1.440 330 I CB -0.153 37.873 38.000 0.044 0.000 1.087 330 I HN 0.175 nan 8.210 nan 0.000 0.440 331 A N 0.162 122.985 122.820 0.005 0.000 2.307 331 A HA 0.333 4.657 4.320 0.006 0.000 0.218 331 A C 1.585 179.162 177.584 -0.012 0.000 1.228 331 A CA 0.500 52.531 52.037 -0.009 0.000 0.857 331 A CB -0.636 18.365 19.000 0.002 0.000 0.897 331 A HN 0.617 nan 8.150 nan 0.000 0.495 332 G N -1.530 107.265 108.800 -0.007 0.000 2.225 332 G HA2 0.081 4.045 3.960 0.006 0.000 0.267 332 G HA3 0.081 4.045 3.960 0.006 0.000 0.267 332 G C 1.486 176.385 174.900 -0.001 0.000 1.024 332 G CA 0.958 46.053 45.100 -0.009 0.000 0.784 332 G HN 2.089 nan 8.290 nan 0.000 0.507 333 G N -0.922 107.884 108.800 0.010 0.000 2.199 333 G HA2 -0.227 3.737 3.960 0.006 0.000 0.254 333 G HA3 -0.227 3.737 3.960 0.006 0.000 0.254 333 G C 0.252 175.163 174.900 0.019 0.000 0.982 333 G CA 0.916 46.027 45.100 0.019 0.000 0.632 333 G HN 1.577 nan 8.290 nan 0.000 0.529 334 D N 0.812 121.216 120.400 0.008 0.000 2.356 334 D HA 0.337 4.981 4.640 0.006 0.000 0.272 334 D C 1.887 178.198 176.300 0.018 0.000 1.337 334 D CA -0.065 53.937 54.000 0.003 0.000 0.970 334 D CB -0.248 40.541 40.800 -0.018 0.000 1.092 334 D HN 0.303 nan 8.370 nan 0.000 0.516 335 I N 3.099 123.688 120.570 0.031 0.000 2.335 335 I HA -0.293 3.880 4.170 0.006 0.000 0.251 335 I C 2.232 178.376 176.117 0.046 0.000 1.129 335 I CA 0.870 62.200 61.300 0.051 0.000 1.402 335 I CB -0.252 37.784 38.000 0.060 0.000 1.069 335 I HN 0.513 nan 8.210 nan 0.000 0.424 336 A N 0.359 123.192 122.820 0.023 0.000 1.865 336 A HA -0.227 4.097 4.320 0.006 0.000 0.217 336 A C 2.502 180.090 177.584 0.006 0.000 1.191 336 A CA 2.282 54.327 52.037 0.013 0.000 0.623 336 A CB -0.878 18.113 19.000 -0.014 0.000 0.826 336 A HN 0.365 nan 8.150 nan 0.000 0.444 337 S N -0.603 115.087 115.700 -0.016 0.000 2.387 337 S HA -0.157 4.316 4.470 0.006 0.000 0.230 337 S C 1.839 176.446 174.600 0.012 0.000 1.035 337 S CA 1.511 59.693 58.200 -0.031 0.000 1.014 337 S CB -0.469 62.704 63.200 -0.045 0.000 0.836 337 S HN 0.343 nan 8.310 nan 0.000 0.466 338 V N 1.387 121.327 119.914 0.043 0.000 2.515 338 V HA -0.137 3.986 4.120 0.006 0.000 0.250 338 V C 2.161 178.306 176.094 0.085 0.000 1.058 338 V CA 1.579 63.927 62.300 0.081 0.000 1.064 338 V CB -0.529 31.359 31.823 0.109 0.000 0.675 338 V HN 0.500 nan 8.190 nan 0.000 0.461 339 E N -0.497 119.753 120.200 0.083 0.000 2.170 339 E HA -0.086 4.267 4.350 0.006 0.000 0.191 339 E C 2.059 178.727 176.600 0.113 0.000 0.981 339 E CA 0.525 56.985 56.400 0.100 0.000 0.830 339 E CB -0.022 29.757 29.700 0.131 0.000 0.775 339 E HN 0.341 nan 8.360 nan 0.000 0.470 340 L N 0.684 121.963 121.223 0.093 0.000 2.072 340 L HA -0.111 4.232 4.340 0.006 0.000 0.205 340 L C 2.269 179.213 176.870 0.124 0.000 1.079 340 L CA 1.418 56.326 54.840 0.113 0.000 0.752 340 L CB -0.465 41.620 42.059 0.043 0.000 0.906 340 L HN -0.026 nan 8.230 nan 0.000 0.436 341 S N -0.967 114.780 115.700 0.078 0.000 2.354 341 S HA -0.226 4.247 4.470 0.006 0.000 0.219 341 S C 1.944 176.631 174.600 0.145 0.000 1.035 341 S CA 1.978 60.232 58.200 0.090 0.000 1.037 341 S CB -0.669 62.572 63.200 0.069 0.000 0.956 341 S HN 0.488 nan 8.310 nan 0.000 0.428 342 T N 3.005 117.615 114.554 0.092 0.000 2.649 342 T HA -0.186 4.168 4.350 0.006 0.000 0.268 342 T C 1.748 176.491 174.700 0.072 0.000 1.036 342 T CA 1.576 63.696 62.100 0.034 0.000 1.157 342 T CB -0.688 68.067 68.868 -0.188 0.000 0.861 342 T HN 0.177 nan 8.240 nan 0.000 0.445 343 L N 0.749 122.027 121.223 0.091 0.000 2.043 343 L HA -0.060 4.284 4.340 0.006 0.000 0.212 343 L C 2.189 179.228 176.870 0.283 0.000 1.075 343 L CA 1.647 56.567 54.840 0.134 0.000 0.752 343 L CB -0.737 41.449 42.059 0.212 0.000 0.891 343 L HN 0.304 nan 8.230 nan 0.000 0.432 344 L N -1.500 119.939 121.223 0.360 0.000 2.109 344 L HA -0.175 4.169 4.340 0.006 0.000 0.207 344 L C 2.445 179.636 176.870 0.535 0.000 1.086 344 L CA 0.662 55.807 54.840 0.509 0.000 0.760 344 L CB -0.650 41.687 42.059 0.464 0.000 0.910 344 L HN 0.359 nan 8.230 nan 0.000 0.437 345 L N 0.334 121.820 121.223 0.438 0.000 2.046 345 L HA -0.179 4.164 4.340 0.006 0.000 0.208 345 L C 2.083 179.047 176.870 0.156 0.000 1.077 345 L CA 1.905 56.912 54.840 0.280 0.000 0.747 345 L CB -0.347 41.873 42.059 0.268 0.000 0.896 345 L HN 0.300 nan 8.230 nan 0.000 0.432 346 L N -0.104 121.214 121.223 0.160 0.000 2.591 346 L HA -0.004 4.340 4.340 0.006 0.000 0.228 346 L C 1.290 178.255 176.870 0.158 0.000 1.133 346 L CA 0.819 55.727 54.840 0.113 0.000 0.880 346 L CB -0.394 41.686 42.059 0.036 0.000 1.033 346 L HN 0.411 nan 8.230 nan 0.000 0.450 347 T N -4.802 109.921 114.554 0.281 0.000 3.231 347 T HA 0.195 4.548 4.350 0.006 0.000 0.292 347 T C -0.253 174.759 174.700 0.520 0.000 1.001 347 T CA -0.336 61.982 62.100 0.363 0.000 0.920 347 T CB -0.136 68.999 68.868 0.446 0.000 1.140 347 T HN -0.084 nan 8.240 nan 0.000 0.525 348 F N 3.835 123.897 119.950 0.187 0.000 2.450 348 F HA 0.586 5.118 4.527 0.008 0.000 0.332 348 F C -2.430 173.366 175.800 -0.007 0.000 1.093 348 F CA -2.712 55.346 58.000 0.097 0.000 1.003 348 F CB 1.816 40.694 39.000 -0.204 0.000 1.151 348 F HN -0.136 nan 8.300 nan 0.000 0.474 349 P HA 0.366 nan 4.420 nan 0.000 0.270 349 P C -0.306 176.767 177.300 -0.378 0.000 1.242 349 P CA 0.453 63.327 63.100 -0.377 0.000 0.768 349 P CB 0.512 31.998 31.700 -0.357 0.000 0.820 350 G N 2.145 110.780 108.800 -0.274 0.000 2.361 350 G HA2 0.322 4.286 3.960 0.006 0.000 0.331 350 G HA3 0.322 4.286 3.960 0.006 0.000 0.331 350 G C -1.472 173.326 174.900 -0.170 0.000 1.324 350 G CA -0.340 44.614 45.100 -0.243 0.000 0.984 350 G HN 0.493 nan 8.290 nan 0.000 0.586 351 A N 1.779 124.497 122.820 -0.169 0.000 2.302 351 A HA 0.753 5.076 4.320 0.006 0.000 0.295 351 A C -1.717 175.857 177.584 -0.016 0.000 1.235 351 A CA -1.050 50.948 52.037 -0.064 0.000 0.876 351 A CB 0.197 19.137 19.000 -0.101 0.000 1.133 351 A HN 0.593 nan 8.150 nan 0.000 0.533 352 P HA 0.149 nan 4.420 nan 0.000 0.275 352 P C -0.320 177.098 177.300 0.197 0.000 1.227 352 P CA 0.043 63.192 63.100 0.082 0.000 0.781 352 P CB 1.440 33.197 31.700 0.096 0.000 0.906 353 S N 3.158 118.965 115.700 0.179 0.000 2.519 353 S HA 0.577 5.050 4.470 0.006 0.000 0.309 353 S C -0.550 174.226 174.600 0.293 0.000 1.100 353 S CA -0.839 57.540 58.200 0.297 0.000 1.059 353 S CB 0.039 63.394 63.200 0.259 0.000 1.008 353 S HN 0.249 nan 8.310 nan 0.000 0.478 354 I N 4.954 125.728 120.570 0.339 0.000 2.362 354 I HA 0.287 4.461 4.170 0.006 0.000 0.289 354 I C -0.878 175.382 176.117 0.239 0.000 0.994 354 I CA -0.861 60.637 61.300 0.329 0.000 1.158 354 I CB 1.191 39.424 38.000 0.387 0.000 1.315 354 I HN 0.654 nan 8.210 nan 0.000 0.451 355 Y N 8.254 128.616 120.300 0.103 0.000 2.465 355 Y HA 0.094 4.648 4.550 0.006 0.000 0.331 355 Y C 0.189 176.091 175.900 0.004 0.000 1.102 355 Y CA -0.596 57.534 58.100 0.050 0.000 1.358 355 Y CB 0.190 38.711 38.460 0.102 0.000 1.213 355 Y HN 0.455 nan 8.280 nan 0.000 0.525 356 Y N 4.201 124.022 120.300 -0.799 0.000 2.904 356 Y HA 0.287 4.840 4.550 0.006 0.000 0.336 356 Y C 1.087 176.900 175.900 -0.145 0.000 1.263 356 Y CA 0.074 57.849 58.100 -0.542 0.000 1.547 356 Y CB 0.174 38.335 38.460 -0.499 0.000 1.272 356 Y HN 0.918 nan 8.280 nan 0.000 0.596 357 G N 2.659 111.384 108.800 -0.125 0.000 2.345 357 G HA2 -0.337 3.626 3.960 0.006 0.000 0.218 357 G HA3 -0.337 3.626 3.960 0.006 0.000 0.218 357 G C 0.729 175.579 174.900 -0.083 0.000 1.058 357 G CA 0.271 45.243 45.100 -0.213 0.000 0.632 357 G HN 0.616 nan 8.290 nan 0.000 0.508 358 D N 1.714 122.101 120.400 -0.021 0.000 2.218 358 D HA -0.030 4.613 4.640 0.006 0.000 0.204 358 D C 2.409 178.587 176.300 -0.203 0.000 0.976 358 D CA 1.348 55.349 54.000 0.002 0.000 0.853 358 D CB -0.148 40.729 40.800 0.128 0.000 0.939 358 D HN 0.748 nan 8.370 nan 0.000 0.481 359 E N 0.710 120.683 120.200 -0.378 0.000 2.515 359 E HA -0.062 4.292 4.350 0.006 0.000 0.201 359 E C 0.722 177.201 176.600 -0.203 0.000 1.071 359 E CA 0.295 56.236 56.400 -0.765 0.000 0.880 359 E CB 0.118 29.551 29.700 -0.446 0.000 0.828 359 E HN 0.061 nan 8.360 nan 0.000 0.540 360 V N -0.801 119.055 119.914 -0.097 0.000 3.105 360 V HA 0.394 4.517 4.120 0.006 0.000 0.311 360 V C 1.379 177.489 176.094 0.028 0.000 1.287 360 V CA -0.394 61.894 62.300 -0.021 0.000 1.066 360 V CB 1.388 33.053 31.823 -0.264 0.000 1.105 360 V HN 0.103 nan 8.190 nan 0.000 0.462 361 G N 0.102 108.948 108.800 0.077 0.000 2.586 361 G HA2 -0.084 3.879 3.960 0.006 0.000 0.215 361 G HA3 -0.084 3.879 3.960 0.006 0.000 0.215 361 G C 0.515 175.453 174.900 0.063 0.000 1.128 361 G CA 0.382 45.538 45.100 0.093 0.000 0.774 361 G HN 0.381 nan 8.290 nan 0.000 0.543 362 L N 2.493 123.736 121.223 0.033 0.000 2.513 362 L HA 0.262 4.605 4.340 0.006 0.000 0.272 362 L C -1.476 175.405 176.870 0.018 0.000 1.187 362 L CA -1.901 52.948 54.840 0.015 0.000 0.895 362 L CB 0.563 42.600 42.059 -0.037 0.000 1.147 362 L HN -0.035 nan 8.230 nan 0.000 0.483 363 P HA 0.503 nan 4.420 nan 0.000 0.302 363 P C -0.974 176.335 177.300 0.015 0.000 1.307 363 P CA -0.593 62.521 63.100 0.024 0.000 0.754 363 P CB 1.063 32.777 31.700 0.024 0.000 1.298 364 G N -1.359 107.451 108.800 0.016 0.000 2.193 364 G HA2 0.461 4.425 3.960 0.006 0.000 0.305 364 G HA3 0.461 4.425 3.960 0.006 0.000 0.305 364 G C -0.238 174.665 174.900 0.005 0.000 1.427 364 G CA -0.227 44.881 45.100 0.013 0.000 1.137 364 G HN 0.579 nan 8.290 nan 0.000 0.576 365 G N 0.679 109.480 108.800 0.001 0.000 2.614 365 G HA2 0.395 4.359 3.960 0.006 0.000 0.239 365 G HA3 0.395 4.359 3.960 0.006 0.000 0.239 365 G C 1.152 176.043 174.900 -0.015 0.000 1.240 365 G CA -0.109 44.987 45.100 -0.005 0.000 0.842 365 G HN 0.933 nan 8.290 nan 0.000 0.584 366 I N -0.652 119.907 120.570 -0.018 0.000 2.333 366 I HA 0.012 4.186 4.170 0.006 0.000 0.246 366 I C 0.755 176.853 176.117 -0.032 0.000 1.106 366 I CA 0.342 61.625 61.300 -0.028 0.000 1.411 366 I CB -0.006 37.980 38.000 -0.023 0.000 1.082 366 I HN 0.316 nan 8.210 nan 0.000 0.420 367 D N 2.088 122.474 120.400 -0.024 0.000 2.354 367 D HA 0.117 4.760 4.640 0.006 0.000 0.238 367 D C -2.263 174.027 176.300 -0.017 0.000 1.250 367 D CA -1.295 52.693 54.000 -0.020 0.000 0.911 367 D CB 0.274 41.066 40.800 -0.014 0.000 1.163 367 D HN 0.136 nan 8.370 nan 0.000 0.456 368 P HA 0.134 nan 4.420 nan 0.000 0.287 368 P C -0.988 176.313 177.300 0.001 0.000 1.294 368 P CA -0.190 62.907 63.100 -0.005 0.000 0.776 368 P CB 0.473 32.174 31.700 0.002 0.000 0.889 369 D N 1.927 122.325 120.400 -0.003 0.000 3.278 369 D HA -0.145 4.499 4.640 0.006 0.000 0.233 369 D C 0.319 176.618 176.300 -0.001 0.000 1.149 369 D CA 1.888 55.889 54.000 0.002 0.000 0.957 369 D CB -1.329 39.481 40.800 0.017 0.000 0.913 369 D HN 0.781 nan 8.370 nan 0.000 0.409 370 S N -1.015 114.680 115.700 -0.009 0.000 4.014 370 S HA -0.174 4.299 4.470 0.006 0.000 0.638 370 S C 0.488 175.090 174.600 0.004 0.000 1.622 370 S CA 0.657 58.850 58.200 -0.011 0.000 1.816 370 S CB 0.000 63.185 63.200 -0.025 0.000 0.329 370 S HN 0.563 nan 8.310 nan 0.000 1.759 371 R N -0.075 120.433 120.500 0.013 0.000 4.650 371 R HA 0.494 4.838 4.340 0.006 0.000 0.128 371 R C 2.260 178.583 176.300 0.039 0.000 1.329 371 R CA 0.217 56.333 56.100 0.025 0.000 0.975 371 R CB -0.127 30.199 30.300 0.044 0.000 1.371 371 R HN 0.592 nan 8.270 nan 0.000 0.424 372 R N -0.358 120.175 120.500 0.055 0.000 2.279 372 R HA 0.246 4.589 4.340 0.006 0.000 0.195 372 R C 0.612 177.040 176.300 0.214 0.000 0.905 372 R CA 0.692 56.864 56.100 0.120 0.000 1.044 372 R CB 1.154 31.503 30.300 0.081 0.000 1.056 372 R HN 0.535 nan 8.270 nan 0.000 0.535 373 G N 1.207 110.050 108.800 0.072 0.000 2.205 373 G HA2 -0.296 3.668 3.960 0.006 0.000 0.269 373 G HA3 -0.296 3.668 3.960 0.006 0.000 0.269 373 G C -0.037 174.908 174.900 0.076 0.000 0.977 373 G CA 0.540 45.676 45.100 0.060 0.000 0.652 373 G HN 0.247 nan 8.290 nan 0.000 0.539 374 F N 3.097 123.072 119.950 0.042 0.000 2.329 374 F HA 0.386 4.917 4.527 0.006 0.000 0.362 374 F C -1.323 174.430 175.800 -0.078 0.000 1.113 374 F CA -2.818 55.155 58.000 -0.046 0.000 1.212 374 F CB 0.711 39.685 39.000 -0.043 0.000 1.509 374 F HN -0.084 nan 8.300 nan 0.000 0.546 375 P HA -0.122 nan 4.420 nan 0.000 0.261 375 P C 0.039 177.348 177.300 0.014 0.000 1.158 375 P CA 0.351 63.421 63.100 -0.050 0.000 0.758 375 P CB 0.508 32.128 31.700 -0.132 0.000 0.763 376 L N 0.279 121.660 121.223 0.264 0.000 3.546 376 L HA -0.188 4.156 4.340 0.006 0.000 0.668 376 L C 0.125 177.065 176.870 0.117 0.000 1.139 376 L CA 0.244 55.247 54.840 0.272 0.000 1.122 376 L CB -2.055 40.099 42.059 0.159 0.000 1.545 376 L HN 0.486 nan 8.230 nan 0.000 0.851 377 E N 1.164 121.424 120.200 0.100 0.000 2.257 377 E HA 0.602 4.955 4.350 0.006 0.000 0.278 377 E C 0.807 177.455 176.600 0.081 0.000 1.049 377 E CA 0.181 56.605 56.400 0.039 0.000 0.876 377 E CB 1.460 31.167 29.700 0.011 0.000 1.035 377 E HN 0.578 nan 8.360 nan 0.000 0.419 378 A N 4.097 126.821 122.820 -0.159 0.000 2.256 378 A HA 0.113 4.437 4.320 0.006 0.000 0.276 378 A C 0.750 178.219 177.584 -0.191 0.000 1.259 378 A CA 0.231 51.989 52.037 -0.465 0.000 0.813 378 A CB -0.244 18.122 19.000 -1.058 0.000 1.200 378 A HN 1.074 nan 8.150 nan 0.000 0.506 379 N N -3.080 115.502 118.700 -0.198 0.000 2.816 379 N HA -0.147 4.597 4.740 0.006 0.000 0.247 379 N C -0.722 174.864 175.510 0.128 0.000 1.100 379 N CA 0.315 53.345 53.050 -0.032 0.000 0.687 379 N CB -1.988 36.499 38.487 -0.001 0.000 1.003 379 N HN 0.482 nan 8.380 nan 0.000 0.554 380 W N 1.411 122.690 121.300 -0.035 0.000 1.979 380 W HA 0.234 4.898 4.660 0.007 0.000 0.359 380 W C 1.355 177.886 176.519 0.021 0.000 1.354 380 W CA -0.212 57.122 57.345 -0.018 0.000 1.359 380 W CB -0.194 29.220 29.460 -0.076 0.000 1.248 380 W HN 0.163 nan 8.180 nan 0.000 0.641 381 N N 1.840 120.718 118.700 0.297 0.000 2.767 381 N HA -0.024 4.720 4.740 0.006 0.000 0.238 381 N C 1.051 176.723 175.510 0.270 0.000 1.083 381 N CA 0.024 53.210 53.050 0.226 0.000 0.964 381 N CB 0.475 39.067 38.487 0.176 0.000 1.252 381 N HN 0.264 nan 8.380 nan 0.000 0.512 382 Q N 1.444 121.399 119.800 0.258 0.000 2.152 382 Q HA -0.225 4.119 4.340 0.006 0.000 0.206 382 Q C 1.414 177.606 176.000 0.320 0.000 0.985 382 Q CA 1.612 57.584 55.803 0.282 0.000 0.863 382 Q CB 0.205 29.061 28.738 0.196 0.000 0.904 382 Q HN 0.785 nan 8.270 nan 0.000 0.422 383 E N 0.500 120.845 120.200 0.241 0.000 2.015 383 E HA -0.184 4.170 4.350 0.006 0.000 0.191 383 E C 2.184 178.933 176.600 0.249 0.000 0.991 383 E CA 1.493 58.023 56.400 0.217 0.000 0.802 383 E CB -0.960 28.834 29.700 0.157 0.000 0.759 383 E HN 0.491 nan 8.360 nan 0.000 0.447 384 I N -0.902 119.817 120.570 0.247 0.000 2.335 384 I HA -0.201 3.973 4.170 0.006 0.000 0.251 384 I C 2.464 178.799 176.117 0.364 0.000 1.129 384 I CA 1.314 62.782 61.300 0.280 0.000 1.402 384 I CB -0.397 37.756 38.000 0.255 0.000 1.069 384 I HN 0.079 nan 8.210 nan 0.000 0.424 385 F N 2.943 123.000 119.950 0.178 0.000 2.075 385 F HA -0.200 4.331 4.527 0.007 0.000 0.297 385 F C 2.346 178.248 175.800 0.170 0.000 1.113 385 F CA 1.939 60.015 58.000 0.127 0.000 1.218 385 F CB -0.519 38.525 39.000 0.074 0.000 0.984 385 F HN 0.083 nan 8.300 nan 0.000 0.472 386 N N -0.231 118.696 118.700 0.379 0.000 2.289 386 N HA -0.138 4.605 4.740 0.006 0.000 0.184 386 N C 1.779 177.379 175.510 0.150 0.000 1.016 386 N CA 1.725 54.925 53.050 0.250 0.000 0.872 386 N CB -0.659 37.997 38.487 0.281 0.000 0.973 386 N HN 0.345 nan 8.380 nan 0.000 0.433 387 T N 0.658 115.319 114.554 0.178 0.000 2.701 387 T HA -0.090 4.264 4.350 0.006 0.000 0.263 387 T C 1.638 176.337 174.700 -0.002 0.000 1.040 387 T CA 0.875 63.069 62.100 0.156 0.000 1.147 387 T CB -0.225 68.748 68.868 0.175 0.000 0.865 387 T HN 0.348 nan 8.240 nan 0.000 0.426 388 H N 0.776 119.808 119.070 -0.063 0.000 2.290 388 H HA -0.025 4.535 4.556 0.006 0.000 0.298 388 H C 2.691 177.895 175.328 -0.206 0.000 1.087 388 H CA 1.805 57.770 56.048 -0.139 0.000 1.291 388 H CB -0.106 29.536 29.762 -0.199 0.000 1.369 388 H HN 0.186 nan 8.280 nan 0.000 0.492 389 R N 0.946 121.328 120.500 -0.197 0.000 2.120 389 R HA -0.136 4.207 4.340 0.006 0.000 0.234 389 R C 2.431 178.683 176.300 -0.079 0.000 1.123 389 R CA 1.475 57.444 56.100 -0.219 0.000 0.975 389 R CB 0.011 30.113 30.300 -0.331 0.000 0.866 389 R HN 0.385 nan 8.270 nan 0.000 0.446 390 Q N 0.227 120.009 119.800 -0.030 0.000 2.020 390 Q HA -0.099 4.244 4.340 0.006 0.000 0.198 390 Q C 2.133 178.107 176.000 -0.044 0.000 0.974 390 Q CA 1.221 57.033 55.803 0.015 0.000 0.829 390 Q CB 0.006 28.803 28.738 0.098 0.000 0.894 390 Q HN 0.396 nan 8.270 nan 0.000 0.433 391 L N 0.584 121.722 121.223 -0.143 0.000 2.127 391 L HA -0.207 4.137 4.340 0.006 0.000 0.211 391 L C 2.324 179.143 176.870 -0.085 0.000 1.089 391 L CA 0.875 55.589 54.840 -0.209 0.000 0.757 391 L CB -0.314 41.561 42.059 -0.306 0.000 0.899 391 L HN 0.364 nan 8.230 nan 0.000 0.434 392 I N -0.754 119.781 120.570 -0.058 0.000 2.353 392 I HA -0.216 3.958 4.170 0.006 0.000 0.248 392 I C 2.447 178.562 176.117 -0.003 0.000 1.119 392 I CA 1.314 62.600 61.300 -0.023 0.000 1.417 392 I CB -0.426 37.552 38.000 -0.036 0.000 1.078 392 I HN 0.281 nan 8.210 nan 0.000 0.421 393 T N 1.350 115.902 114.554 -0.003 0.000 2.708 393 T HA -0.123 4.231 4.350 0.006 0.000 0.266 393 T C 1.940 176.672 174.700 0.054 0.000 1.037 393 T CA 1.283 63.393 62.100 0.017 0.000 1.146 393 T CB -0.352 68.530 68.868 0.024 0.000 0.865 393 T HN 0.223 nan 8.240 nan 0.000 0.435 394 I N 0.928 121.549 120.570 0.084 0.000 2.163 394 I HA -0.207 3.966 4.170 0.006 0.000 0.243 394 I C 2.948 179.200 176.117 0.225 0.000 1.085 394 I CA 1.416 62.834 61.300 0.196 0.000 1.347 394 I CB -0.443 37.631 38.000 0.122 0.000 1.044 394 I HN 0.140 nan 8.210 nan 0.000 0.408 395 R N 0.722 121.292 120.500 0.116 0.000 2.105 395 R HA -0.198 4.145 4.340 0.006 0.000 0.239 395 R C 2.128 178.494 176.300 0.111 0.000 1.135 395 R CA 1.359 57.528 56.100 0.115 0.000 0.967 395 R CB 0.006 30.349 30.300 0.071 0.000 0.861 395 R HN 0.400 nan 8.270 nan 0.000 0.442 396 Q N -0.778 119.066 119.800 0.073 0.000 2.432 396 Q HA -0.011 4.333 4.340 0.006 0.000 0.205 396 Q C 1.557 177.560 176.000 0.006 0.000 0.945 396 Q CA 1.146 56.976 55.803 0.045 0.000 0.924 396 Q CB 0.503 29.252 28.738 0.019 0.000 1.016 396 Q HN 0.352 nan 8.270 nan 0.000 0.503 397 T N -0.424 114.123 114.554 -0.012 0.000 2.939 397 T HA -0.001 4.353 4.350 0.006 0.000 0.254 397 T C -0.054 174.418 174.700 -0.380 0.000 1.041 397 T CA 0.664 62.633 62.100 -0.217 0.000 1.142 397 T CB -0.004 68.681 68.868 -0.305 0.000 0.874 397 T HN 0.127 nan 8.240 nan 0.000 0.452 398 Y N 1.051 121.368 120.300 0.028 0.000 2.491 398 Y HA 0.350 4.904 4.550 0.005 0.000 0.334 398 Y C -1.995 173.934 175.900 0.048 0.000 0.969 398 Y CA -3.043 55.076 58.100 0.031 0.000 1.241 398 Y CB 1.072 39.545 38.460 0.022 0.000 1.105 398 Y HN 0.040 nan 8.280 nan 0.000 0.503 399 P HA -0.292 nan 4.420 nan 0.000 0.217 399 P C 1.397 178.784 177.300 0.145 0.000 1.148 399 P CA 2.205 65.392 63.100 0.145 0.000 0.834 399 P CB 0.356 32.126 31.700 0.118 0.000 0.783 400 A N -0.485 122.425 122.820 0.150 0.000 1.940 400 A HA -0.179 4.144 4.320 0.006 0.000 0.219 400 A C 2.030 179.687 177.584 0.122 0.000 1.176 400 A CA 1.445 53.557 52.037 0.126 0.000 0.631 400 A CB -1.663 17.397 19.000 0.101 0.000 0.814 400 A HN 0.177 nan 8.150 nan 0.000 0.446 401 L N -1.460 119.839 121.223 0.127 0.000 2.551 401 L HA -0.084 4.260 4.340 0.006 0.000 0.228 401 L C 2.559 179.482 176.870 0.088 0.000 1.153 401 L CA 0.612 55.525 54.840 0.121 0.000 0.851 401 L CB -0.333 41.799 42.059 0.122 0.000 0.959 401 L HN 0.395 nan 8.230 nan 0.000 0.451 402 R N -0.722 119.811 120.500 0.055 0.000 2.119 402 R HA 0.087 4.430 4.340 0.006 0.000 0.202 402 R C 1.471 177.699 176.300 -0.120 0.000 1.114 402 R CA 1.292 57.360 56.100 -0.052 0.000 1.089 402 R CB 0.001 30.255 30.300 -0.078 0.000 1.000 402 R HN 0.274 nan 8.270 nan 0.000 0.487 403 T N -1.624 112.912 114.554 -0.030 0.000 3.145 403 T HA 0.287 4.641 4.350 0.006 0.000 0.281 403 T C 0.667 175.559 174.700 0.320 0.000 1.003 403 T CA -0.368 61.742 62.100 0.016 0.000 0.901 403 T CB 0.998 69.854 68.868 -0.021 0.000 1.112 403 T HN 0.193 nan 8.240 nan 0.000 0.535 404 G N 0.600 109.550 108.800 0.250 0.000 2.616 404 G HA2 0.440 4.403 3.960 0.006 0.000 0.268 404 G HA3 0.440 4.403 3.960 0.006 0.000 0.268 404 G C -0.623 174.466 174.900 0.316 0.000 1.213 404 G CA -0.367 44.875 45.100 0.237 0.000 0.926 404 G HN 0.233 nan 8.290 nan 0.000 0.523 405 D N -1.593 118.877 120.400 0.117 0.000 2.383 405 D HA 0.271 4.915 4.640 0.006 0.000 0.248 405 D C -1.194 175.204 176.300 0.162 0.000 1.170 405 D CA -0.198 53.825 54.000 0.037 0.000 0.977 405 D CB 0.919 41.615 40.800 -0.174 0.000 1.120 405 D HN 0.178 nan 8.370 nan 0.000 0.481 406 Y N 1.385 121.702 120.300 0.028 0.000 2.328 406 Y HA 0.322 4.875 4.550 0.005 0.000 0.333 406 Y C -0.754 175.172 175.900 0.045 0.000 0.958 406 Y CA -0.544 57.604 58.100 0.080 0.000 1.167 406 Y CB 1.007 39.499 38.460 0.053 0.000 1.151 406 Y HN 0.111 nan 8.280 nan 0.000 0.470 407 Q N 5.141 124.906 119.800 -0.057 0.000 2.310 407 Q HA 0.388 4.732 4.340 0.006 0.000 0.270 407 Q C -1.459 174.492 176.000 -0.082 0.000 1.025 407 Q CA -0.740 55.046 55.803 -0.029 0.000 0.772 407 Q CB 2.269 30.975 28.738 -0.055 0.000 1.253 407 Q HN 0.620 nan 8.270 nan 0.000 0.450 408 V N 5.399 125.319 119.914 0.010 0.000 2.455 408 V HA 0.060 4.184 4.120 0.006 0.000 0.273 408 V C 1.027 177.125 176.094 0.007 0.000 1.045 408 V CA -0.098 62.206 62.300 0.006 0.000 0.976 408 V CB 0.765 32.667 31.823 0.133 0.000 0.993 408 V HN 0.675 nan 8.190 nan 0.000 0.475 409 L N 4.665 125.880 121.223 -0.014 0.000 2.200 409 L HA 0.309 4.653 4.340 0.006 0.000 0.200 409 L C 0.180 177.141 176.870 0.152 0.000 1.072 409 L CA 1.231 56.096 54.840 0.041 0.000 0.787 409 L CB -0.614 41.449 42.059 0.006 0.000 0.957 409 L HN 0.683 nan 8.230 nan 0.000 0.459 410 Y N -0.906 119.396 120.300 0.003 0.000 2.534 410 Y HA 0.668 5.221 4.550 0.006 0.000 0.345 410 Y C -1.129 174.860 175.900 0.148 0.000 1.031 410 Y CA -1.322 56.816 58.100 0.064 0.000 1.022 410 Y CB 1.862 40.356 38.460 0.056 0.000 1.292 410 Y HN -0.090 nan 8.280 nan 0.000 0.459 411 A N 5.013 127.529 122.820 -0.508 0.000 2.913 411 A HA 0.439 4.763 4.320 0.006 0.000 0.284 411 A C -1.660 175.718 177.584 -0.343 0.000 1.273 411 A CA -0.492 51.451 52.037 -0.157 0.000 0.899 411 A CB 0.076 19.172 19.000 0.159 0.000 1.444 411 A HN 0.660 nan 8.150 nan 0.000 0.586 412 Q N 0.045 119.542 119.800 -0.506 0.000 2.359 412 Q HA 0.635 4.979 4.340 0.006 0.000 0.274 412 Q C 0.769 176.820 176.000 0.086 0.000 1.074 412 Q CA -0.138 55.538 55.803 -0.211 0.000 0.810 412 Q CB 2.432 31.002 28.738 -0.281 0.000 1.342 412 Q HN 1.815 nan 8.270 nan 0.000 0.427 413 G N 1.711 110.619 108.800 0.180 0.000 2.543 413 G HA2 -0.364 3.600 3.960 0.006 0.000 0.286 413 G HA3 -0.364 3.600 3.960 0.006 0.000 0.286 413 G C 0.297 175.391 174.900 0.323 0.000 1.153 413 G CA 0.601 45.870 45.100 0.281 0.000 0.968 413 G HN 0.517 nan 8.290 nan 0.000 0.544 414 Q N -0.623 119.323 119.800 0.243 0.000 2.155 414 Q HA 0.628 4.972 4.340 0.006 0.000 0.220 414 Q C -0.181 176.019 176.000 0.332 0.000 0.819 414 Q CA -0.146 55.785 55.803 0.214 0.000 1.032 414 Q CB 0.569 29.312 28.738 0.009 0.000 1.151 414 Q HN 0.592 nan 8.270 nan 0.000 0.487 415 L N 0.887 122.336 121.223 0.376 0.000 2.322 415 L HA 0.518 4.861 4.340 0.006 0.000 0.281 415 L C -1.748 175.430 176.870 0.515 0.000 1.014 415 L CA -0.848 54.258 54.840 0.443 0.000 0.815 415 L CB 1.110 43.440 42.059 0.451 0.000 1.247 415 L HN 0.160 nan 8.230 nan 0.000 0.421 416 Y N 5.226 125.753 120.300 0.379 0.000 2.386 416 Y HA 0.701 5.254 4.550 0.005 0.000 0.334 416 Y C -1.736 174.379 175.900 0.359 0.000 1.002 416 Y CA -1.050 57.228 58.100 0.297 0.000 1.068 416 Y CB 1.594 40.180 38.460 0.210 0.000 1.203 416 Y HN 0.544 nan 8.280 nan 0.000 0.443 417 L N 7.860 129.032 121.223 -0.084 0.000 2.406 417 L HA 0.483 4.827 4.340 0.006 0.000 0.272 417 L C -1.073 175.645 176.870 -0.253 0.000 0.980 417 L CA -0.561 54.212 54.840 -0.111 0.000 0.831 417 L CB 1.293 43.376 42.059 0.041 0.000 1.253 417 L HN 0.548 nan 8.230 nan 0.000 0.406 418 F N 1.159 120.796 119.950 -0.522 0.000 2.654 418 F HA 1.031 5.561 4.527 0.005 0.000 0.334 418 F C -0.415 175.156 175.800 -0.382 0.000 1.078 418 F CA -1.756 55.910 58.000 -0.557 0.000 0.986 418 F CB 1.620 40.092 39.000 -0.881 0.000 1.362 418 F HN 0.464 nan 8.300 nan 0.000 0.498 419 A N 1.603 124.225 122.820 -0.331 0.000 2.381 419 A HA 0.792 5.115 4.320 0.006 0.000 0.299 419 A C -1.098 176.368 177.584 -0.196 0.000 1.049 419 A CA -0.955 50.900 52.037 -0.304 0.000 0.715 419 A CB 1.203 20.083 19.000 -0.199 0.000 1.222 419 A HN 0.643 nan 8.150 nan 0.000 0.428 420 R N 1.754 122.159 120.500 -0.157 0.000 2.255 420 R HA 0.637 4.980 4.340 0.006 0.000 0.326 420 R C -0.543 175.739 176.300 -0.029 0.000 0.986 420 R CA -0.105 55.984 56.100 -0.017 0.000 0.847 420 R CB 1.149 31.477 30.300 0.048 0.000 1.111 420 R HN 0.898 nan 8.270 nan 0.000 0.452 421 T N 0.156 114.706 114.554 -0.006 0.000 2.928 421 T HA 0.586 4.940 4.350 0.006 0.000 0.296 421 T C -0.841 173.867 174.700 0.013 0.000 1.000 421 T CA -0.859 61.228 62.100 -0.022 0.000 0.989 421 T CB 1.279 70.097 68.868 -0.083 0.000 1.005 421 T HN 0.282 nan 8.240 nan 0.000 0.442 422 L N 3.564 124.807 121.223 0.034 0.000 2.441 422 L HA 0.731 5.075 4.340 0.006 0.000 0.270 422 L C 0.639 177.537 176.870 0.046 0.000 0.973 422 L CA 1.402 56.277 54.840 0.058 0.000 0.842 422 L CB 1.065 43.184 42.059 0.100 0.000 1.239 422 L HN 1.388 nan 8.230 nan 0.000 0.406 423 G N 3.444 112.266 108.800 0.036 0.000 2.556 423 G HA2 -0.369 3.595 3.960 0.006 0.000 0.283 423 G HA3 -0.369 3.595 3.960 0.006 0.000 0.283 423 G C 0.594 175.515 174.900 0.035 0.000 1.177 423 G CA 0.715 45.838 45.100 0.040 0.000 0.978 423 G HN 1.407 nan 8.290 nan 0.000 0.554 424 T N -1.259 113.322 114.554 0.044 0.000 3.069 424 T HA 0.453 4.806 4.350 0.006 0.000 0.252 424 T C 0.664 175.386 174.700 0.037 0.000 1.053 424 T CA 1.224 63.354 62.100 0.049 0.000 0.964 424 T CB 0.473 69.376 68.868 0.057 0.000 1.005 424 T HN 0.707 nan 8.240 nan 0.000 0.532 425 E N 1.652 121.876 120.200 0.040 0.000 2.152 425 E HA 0.233 4.587 4.350 0.006 0.000 0.285 425 E C -0.822 175.788 176.600 0.017 0.000 1.043 425 E CA -0.342 56.089 56.400 0.051 0.000 0.839 425 E CB 0.520 30.274 29.700 0.090 0.000 1.069 425 E HN 0.522 nan 8.360 nan 0.000 0.399 426 E N 4.339 124.533 120.200 -0.010 0.000 2.222 426 E HA 0.455 4.809 4.350 0.006 0.000 0.267 426 E C -0.847 175.705 176.600 -0.080 0.000 0.884 426 E CA -0.728 55.639 56.400 -0.055 0.000 0.764 426 E CB 2.009 31.661 29.700 -0.079 0.000 1.169 426 E HN 0.405 nan 8.360 nan 0.000 0.413 427 L N 3.117 124.270 121.223 -0.117 0.000 2.381 427 L HA 0.588 4.931 4.340 0.006 0.000 0.268 427 L C -0.752 175.976 176.870 -0.236 0.000 0.997 427 L CA -0.828 53.907 54.840 -0.174 0.000 0.818 427 L CB 1.860 43.806 42.059 -0.188 0.000 1.310 427 L HN 0.440 nan 8.230 nan 0.000 0.416 428 I N 3.979 124.401 120.570 -0.247 0.000 2.389 428 I HA 0.403 4.576 4.170 0.006 0.000 0.288 428 I C -0.712 175.189 176.117 -0.361 0.000 0.999 428 I CA -0.605 60.514 61.300 -0.300 0.000 1.129 428 I CB 1.795 39.681 38.000 -0.189 0.000 1.288 428 I HN 0.289 nan 8.210 nan 0.000 0.444 429 I N 5.351 125.542 120.570 -0.633 0.000 2.404 429 I HA 0.660 4.833 4.170 0.006 0.000 0.293 429 I C 0.102 176.016 176.117 -0.339 0.000 0.992 429 I CA -0.643 60.305 61.300 -0.586 0.000 1.149 429 I CB 1.452 38.776 38.000 -1.127 0.000 1.315 429 I HN 0.537 nan 8.210 nan 0.000 0.446 430 A N 6.808 129.607 122.820 -0.035 0.000 2.356 430 A HA 0.860 5.183 4.320 0.006 0.000 0.310 430 A C -1.049 176.680 177.584 0.242 0.000 1.075 430 A CA -0.401 51.704 52.037 0.112 0.000 0.746 430 A CB 1.424 20.467 19.000 0.072 0.000 1.221 430 A HN 0.495 nan 8.150 nan 0.000 0.443 431 I N 1.717 122.511 120.570 0.374 0.000 2.465 431 I HA 0.324 4.497 4.170 0.006 0.000 0.291 431 I C 0.137 176.467 176.117 0.355 0.000 1.014 431 I CA -0.202 61.337 61.300 0.398 0.000 1.093 431 I CB 2.021 40.383 38.000 0.602 0.000 1.267 431 I HN 0.752 nan 8.210 nan 0.000 0.431 432 N N 4.725 123.548 118.700 0.206 0.000 2.816 432 N HA 0.400 5.144 4.740 0.006 0.000 0.236 432 N C 0.723 176.247 175.510 0.022 0.000 1.076 432 N CA -0.045 53.090 53.050 0.141 0.000 0.902 432 N CB 1.000 39.545 38.487 0.096 0.000 1.149 432 N HN 0.783 nan 8.380 nan 0.000 0.506 433 A N 2.637 125.409 122.820 -0.080 0.000 1.930 433 A HA 0.065 4.389 4.320 0.006 0.000 0.217 433 A C 1.325 178.790 177.584 -0.199 0.000 1.175 433 A CA 0.997 52.846 52.037 -0.313 0.000 0.627 433 A CB -0.730 17.794 19.000 -0.794 0.000 0.815 433 A HN 0.624 nan 8.150 nan 0.000 0.443 434 G N -1.273 107.461 108.800 -0.110 0.000 2.771 434 G HA2 0.224 4.188 3.960 0.006 0.000 0.242 434 G HA3 0.224 4.188 3.960 0.006 0.000 0.242 434 G C 0.852 175.716 174.900 -0.060 0.000 1.233 434 G CA 0.616 45.670 45.100 -0.077 0.000 0.858 434 G HN 0.619 nan 8.290 nan 0.000 0.591 435 T N -2.589 111.936 114.554 -0.048 0.000 3.069 435 T HA 0.342 4.696 4.350 0.006 0.000 0.252 435 T C 0.649 175.338 174.700 -0.018 0.000 1.053 435 T CA 0.002 62.080 62.100 -0.037 0.000 0.964 435 T CB 0.323 69.167 68.868 -0.040 0.000 1.005 435 T HN 0.287 nan 8.240 nan 0.000 0.532 436 S N 1.883 117.578 115.700 -0.008 0.000 2.552 436 S HA 0.538 5.012 4.470 0.006 0.000 0.314 436 S C -0.102 174.503 174.600 0.009 0.000 1.099 436 S CA -0.696 57.504 58.200 0.001 0.000 1.070 436 S CB 1.652 64.857 63.200 0.008 0.000 0.998 436 S HN 0.397 nan 8.310 nan 0.000 0.474 437 S N 2.900 118.603 115.700 0.004 0.000 2.931 437 S HA 0.214 4.687 4.470 0.006 0.000 0.342 437 S C 0.352 174.962 174.600 0.017 0.000 1.220 437 S CA -0.131 58.073 58.200 0.007 0.000 1.045 437 S CB -0.376 62.822 63.200 -0.003 0.000 0.758 437 S HN 0.855 nan 8.310 nan 0.000 0.508 438 A N 4.341 127.180 122.820 0.031 0.000 2.299 438 A HA 0.818 5.142 4.320 0.006 0.000 0.332 438 A C 0.191 177.794 177.584 0.031 0.000 1.131 438 A CA -0.567 51.499 52.037 0.048 0.000 0.844 438 A CB 1.752 20.806 19.000 0.091 0.000 1.251 438 A HN 0.820 nan 8.150 nan 0.000 0.486 439 T N -0.798 113.770 114.554 0.023 0.000 2.993 439 T HA 0.648 5.001 4.350 0.006 0.000 0.312 439 T C -1.166 173.497 174.700 -0.061 0.000 1.115 439 T CA 0.338 62.425 62.100 -0.021 0.000 1.027 439 T CB 1.162 70.009 68.868 -0.035 0.000 1.116 439 T HN 1.932 nan 8.240 nan 0.000 0.464 440 A N 3.927 126.653 122.820 -0.157 0.000 2.486 440 A HA 0.784 5.107 4.320 0.006 0.000 0.300 440 A C -1.000 176.385 177.584 -0.332 0.000 1.048 440 A CA -0.865 50.948 52.037 -0.373 0.000 0.696 440 A CB 1.444 19.911 19.000 -0.888 0.000 1.278 440 A HN 0.733 nan 8.150 nan 0.000 0.405 441 N N 0.827 119.347 118.700 -0.300 0.000 2.419 441 N HA 0.539 5.283 4.740 0.006 0.000 0.277 441 N C -1.162 174.236 175.510 -0.186 0.000 1.006 441 N CA -0.044 52.906 53.050 -0.167 0.000 0.923 441 N CB 1.950 40.393 38.487 -0.073 0.000 1.140 441 N HN 0.375 nan 8.380 nan 0.000 0.488 442 V N 1.295 121.138 119.914 -0.119 0.000 2.604 442 V HA 0.177 4.300 4.120 0.006 0.000 0.305 442 V C -0.197 175.898 176.094 0.001 0.000 1.043 442 V CA -0.908 61.365 62.300 -0.045 0.000 0.888 442 V CB 2.298 34.099 31.823 -0.036 0.000 0.995 442 V HN 0.481 nan 8.190 nan 0.000 0.429 443 D N 3.428 123.847 120.400 0.031 0.000 2.422 443 D HA 0.210 4.854 4.640 0.006 0.000 0.227 443 D C 0.144 176.458 176.300 0.025 0.000 1.190 443 D CA -0.148 53.868 54.000 0.028 0.000 0.905 443 D CB 1.240 42.062 40.800 0.036 0.000 1.034 443 D HN 0.456 nan 8.370 nan 0.000 0.507 444 V N 2.413 122.335 119.914 0.013 0.000 2.125 444 V HA 0.565 4.688 4.120 0.006 0.000 0.263 444 V C 1.128 177.230 176.094 0.013 0.000 1.365 444 V CA -0.318 61.986 62.300 0.006 0.000 1.276 444 V CB 0.119 31.937 31.823 -0.008 0.000 1.350 444 V HN 0.415 nan 8.190 nan 0.000 0.487 445 A N 2.226 125.058 122.820 0.020 0.000 2.178 445 A HA 0.129 4.453 4.320 0.006 0.000 0.211 445 A C 2.144 179.755 177.584 0.046 0.000 1.157 445 A CA 1.216 53.272 52.037 0.032 0.000 0.780 445 A CB -0.113 18.904 19.000 0.029 0.000 0.828 445 A HN 0.672 nan 8.150 nan 0.000 0.476 446 S N 0.019 115.729 115.700 0.017 0.000 2.338 446 S HA 0.024 4.497 4.470 0.006 0.000 0.218 446 S C 0.673 175.241 174.600 -0.053 0.000 1.032 446 S CA 0.383 58.576 58.200 -0.011 0.000 0.999 446 S CB -0.412 62.760 63.200 -0.047 0.000 0.905 446 S HN 0.378 nan 8.310 nan 0.000 0.439 447 L N 1.680 122.865 121.223 -0.063 0.000 2.492 447 L HA 0.057 4.401 4.340 0.006 0.000 0.280 447 L C 1.138 178.049 176.870 0.070 0.000 1.240 447 L CA 1.202 55.984 54.840 -0.096 0.000 0.831 447 L CB -0.424 41.601 42.059 -0.057 0.000 1.100 447 L HN 0.362 nan 8.230 nan 0.000 0.505 448 H N -1.776 117.282 119.070 -0.020 0.000 2.986 448 H HA 0.164 4.723 4.556 0.004 0.000 0.267 448 H C 0.349 175.668 175.328 -0.016 0.000 1.072 448 H CA 0.416 56.454 56.048 -0.016 0.000 1.202 448 H CB 0.899 30.653 29.762 -0.013 0.000 1.535 448 H HN 0.747 nan 8.280 nan 0.000 0.522 449 T N -1.716 112.889 114.554 0.084 0.000 2.773 449 T HA 0.390 4.744 4.350 0.006 0.000 0.278 449 T C -0.463 174.241 174.700 0.008 0.000 1.011 449 T CA -0.993 61.129 62.100 0.037 0.000 1.014 449 T CB 2.539 71.422 68.868 0.024 0.000 1.293 449 T HN 0.072 nan 8.240 nan 0.000 0.554 450 Q N 1.089 120.886 119.800 -0.006 0.000 2.771 450 Q HA 0.317 4.661 4.340 0.006 0.000 0.247 450 Q C -2.804 173.180 176.000 -0.027 0.000 0.986 450 Q CA -1.931 53.861 55.803 -0.019 0.000 0.713 450 Q CB 1.633 30.358 28.738 -0.022 0.000 1.241 450 Q HN 0.446 nan 8.270 nan 0.000 0.488 451 P HA -0.067 nan 4.420 nan 0.000 0.256 451 P C -0.358 176.920 177.300 -0.037 0.000 1.189 451 P CA 0.856 63.929 63.100 -0.046 0.000 0.808 451 P CB 0.223 31.879 31.700 -0.073 0.000 0.793 452 N N 1.649 120.332 118.700 -0.027 0.000 2.273 452 N HA 0.045 4.789 4.740 0.006 0.000 0.192 452 N C 0.126 175.629 175.510 -0.010 0.000 1.132 452 N CA -0.118 52.920 53.050 -0.020 0.000 0.887 452 N CB 0.439 38.910 38.487 -0.027 0.000 1.048 452 N HN 0.273 nan 8.380 nan 0.000 0.490 453 K N 1.771 122.164 120.400 -0.012 0.000 2.213 453 K HA 0.253 4.576 4.320 0.006 0.000 0.270 453 K C -0.721 175.874 176.600 -0.008 0.000 1.002 453 K CA -0.601 55.686 56.287 -0.001 0.000 0.868 453 K CB 2.022 34.529 32.500 0.011 0.000 1.093 453 K HN -0.076 nan 8.250 nan 0.000 0.454 454 L N 5.666 126.891 121.223 0.005 0.000 2.462 454 L HA 0.148 4.492 4.340 0.006 0.000 0.283 454 L C 0.177 177.060 176.870 0.022 0.000 1.166 454 L CA 0.203 55.046 54.840 0.006 0.000 0.964 454 L CB -0.807 41.257 42.059 0.008 0.000 1.294 454 L HN 0.421 nan 8.230 nan 0.000 0.449 455 L N 4.686 125.913 121.223 0.005 0.000 2.462 455 L HA 0.102 4.446 4.340 0.006 0.000 0.272 455 L C 0.898 177.851 176.870 0.137 0.000 1.166 455 L CA -0.082 54.783 54.840 0.041 0.000 0.880 455 L CB -0.396 41.618 42.059 -0.074 0.000 1.142 455 L HN 0.551 nan 8.230 nan 0.000 0.473 456 Y N 2.637 122.937 120.300 0.000 0.000 2.887 456 Y HA -0.358 4.196 4.550 0.006 0.000 0.467 456 Y C 1.341 177.248 175.900 0.011 0.000 1.191 456 Y CA 1.205 59.312 58.100 0.012 0.000 2.537 456 Y CB -1.018 37.446 38.460 0.008 0.000 1.225 456 Y HN 0.723 nan 8.280 nan 0.000 0.630 457 G N 1.316 109.992 108.800 -0.208 0.000 2.334 457 G HA2 0.326 4.289 3.960 0.006 0.000 0.261 457 G HA3 0.326 4.289 3.960 0.006 0.000 0.261 457 G C -0.084 174.712 174.900 -0.174 0.000 1.257 457 G CA 0.356 45.191 45.100 -0.443 0.000 0.935 457 G HN 0.843 nan 8.290 nan 0.000 0.480 458 T N 2.139 116.589 114.554 -0.174 0.000 3.842 458 T HA 0.449 4.802 4.350 0.006 0.000 0.267 458 T C 1.170 175.841 174.700 -0.049 0.000 1.173 458 T CA 0.027 62.076 62.100 -0.085 0.000 1.142 458 T CB -1.031 67.792 68.868 -0.074 0.000 1.191 458 T HN 0.928 nan 8.240 nan 0.000 0.895 459 A N 3.334 126.137 122.820 -0.028 0.000 2.615 459 A HA 0.131 4.455 4.320 0.006 0.000 0.230 459 A C 1.279 178.860 177.584 -0.004 0.000 1.062 459 A CA 0.594 52.626 52.037 -0.008 0.000 0.758 459 A CB 0.006 19.009 19.000 0.005 0.000 0.995 459 A HN 0.994 nan 8.150 nan 0.000 0.511 460 E N 1.564 121.761 120.200 -0.005 0.000 2.206 460 E HA 0.338 4.692 4.350 0.006 0.000 0.195 460 E C 0.922 177.523 176.600 0.001 0.000 0.935 460 E CA 0.508 56.906 56.400 -0.003 0.000 0.875 460 E CB -0.035 29.654 29.700 -0.018 0.000 0.841 460 E HN 0.947 nan 8.360 nan 0.000 0.477 461 A N 0.797 123.613 122.820 -0.008 0.000 2.511 461 A HA 0.152 4.476 4.320 0.006 0.000 0.242 461 A C 0.167 177.775 177.584 0.040 0.000 1.069 461 A CA 0.630 52.663 52.037 -0.007 0.000 0.763 461 A CB 0.153 19.142 19.000 -0.019 0.000 1.001 461 A HN 0.532 nan 8.150 nan 0.000 0.498 462 E N 0.620 120.878 120.200 0.097 0.000 2.926 462 E HA 0.008 4.362 4.350 0.006 0.000 0.232 462 E C -0.597 176.128 176.600 0.208 0.000 1.095 462 E CA -0.655 55.832 56.400 0.144 0.000 1.755 462 E CB -0.235 29.576 29.700 0.185 0.000 2.411 462 E HN 0.657 nan 8.360 nan 0.000 1.046 463 W N 2.606 123.888 121.300 -0.030 0.000 2.345 463 W HA 0.041 4.704 4.660 0.006 0.000 0.346 463 W C 1.177 177.679 176.519 -0.029 0.000 1.243 463 W CA 1.171 58.501 57.345 -0.025 0.000 1.327 463 W CB 0.008 29.455 29.460 -0.022 0.000 1.187 463 W HN 0.225 nan 8.180 nan 0.000 0.588 464 N N -0.765 117.984 118.700 0.081 0.000 1.983 464 N HA 0.208 4.951 4.740 0.006 0.000 0.234 464 N C 0.624 176.112 175.510 -0.036 0.000 1.339 464 N CA 0.469 53.519 53.050 -0.000 0.000 0.826 464 N CB 0.318 38.782 38.487 -0.040 0.000 1.156 464 N HN 0.650 nan 8.380 nan 0.000 0.468 465 G N 1.447 110.198 108.800 -0.081 0.000 2.569 465 G HA2 -0.329 3.634 3.960 0.006 0.000 0.259 465 G HA3 -0.329 3.634 3.960 0.006 0.000 0.259 465 G C -0.316 174.550 174.900 -0.057 0.000 1.263 465 G CA 0.426 45.492 45.100 -0.055 0.000 0.928 465 G HN 0.514 nan 8.290 nan 0.000 0.572 466 E N -0.620 119.561 120.200 -0.031 0.000 2.561 466 E HA 0.729 5.083 4.350 0.006 0.000 0.254 466 E C 0.722 177.309 176.600 -0.021 0.000 1.213 466 E CA 0.041 56.423 56.400 -0.030 0.000 0.995 466 E CB 1.082 30.770 29.700 -0.019 0.000 1.233 466 E HN 0.506 nan 8.360 nan 0.000 0.556 467 E N -0.692 119.497 120.200 -0.018 0.000 2.539 467 E HA 0.192 4.546 4.350 0.006 0.000 0.215 467 E C 0.247 176.843 176.600 -0.008 0.000 0.965 467 E CA 0.110 56.503 56.400 -0.012 0.000 1.019 467 E CB 0.415 30.105 29.700 -0.016 0.000 1.059 467 E HN 0.610 nan 8.360 nan 0.000 0.496 468 G N 1.103 109.898 108.800 -0.008 0.000 2.661 468 G HA2 0.156 4.119 3.960 0.006 0.000 0.292 468 G HA3 0.156 4.119 3.960 0.006 0.000 0.292 468 G C -0.214 174.686 174.900 0.001 0.000 0.781 468 G CA 0.626 45.723 45.100 -0.005 0.000 1.860 468 G HN 0.095 nan 8.290 nan 0.000 0.512 469 T N 0.307 114.863 114.554 0.004 0.000 3.574 469 T HA -0.187 4.167 4.350 0.006 0.000 0.406 469 T C 0.870 175.577 174.700 0.012 0.000 0.765 469 T CA 1.212 63.318 62.100 0.011 0.000 2.116 469 T CB -1.289 67.585 68.868 0.010 0.000 1.724 469 T HN 0.897 nan 8.240 nan 0.000 0.738 470 Q N 0.871 120.679 119.800 0.012 0.000 2.631 470 Q HA 0.449 4.792 4.340 0.006 0.000 0.210 470 Q C 0.593 176.598 176.000 0.007 0.000 1.094 470 Q CA -0.390 55.417 55.803 0.006 0.000 1.055 470 Q CB 0.346 29.087 28.738 0.004 0.000 1.261 470 Q HN 0.767 nan 8.270 nan 0.000 0.615 471 Q N -0.225 119.578 119.800 0.005 0.000 2.406 471 Q HA 0.563 4.907 4.340 0.006 0.000 0.244 471 Q C -1.677 174.332 176.000 0.014 0.000 0.884 471 Q CA -0.246 55.563 55.803 0.011 0.000 0.813 471 Q CB 1.051 29.799 28.738 0.017 0.000 1.368 471 Q HN 0.489 nan 8.270 nan 0.000 0.439 472 L N 2.305 123.532 121.223 0.006 0.000 2.342 472 L HA 0.870 5.214 4.340 0.006 0.000 0.271 472 L C -1.114 175.753 176.870 -0.005 0.000 1.008 472 L CA -0.641 54.203 54.840 0.006 0.000 0.818 472 L CB 2.363 44.414 42.059 -0.013 0.000 1.296 472 L HN 0.979 nan 8.230 nan 0.000 0.427 473 S N 4.171 119.881 115.700 0.017 0.000 2.750 473 S HA 0.534 5.008 4.470 0.006 0.000 0.276 473 S C -1.041 173.557 174.600 -0.004 0.000 1.165 473 S CA -0.769 57.424 58.200 -0.012 0.000 1.047 473 S CB 1.106 64.318 63.200 0.020 0.000 1.056 473 S HN 0.507 nan 8.310 nan 0.000 0.481 474 L N 2.217 123.412 121.223 -0.048 0.000 2.344 474 L HA 0.768 5.112 4.340 0.006 0.000 0.272 474 L C -0.238 176.614 176.870 -0.031 0.000 1.035 474 L CA -0.423 54.403 54.840 -0.025 0.000 0.807 474 L CB 2.257 44.303 42.059 -0.022 0.000 1.237 474 L HN 0.759 nan 8.230 nan 0.000 0.442 475 T N 2.989 117.535 114.554 -0.014 0.000 3.186 475 T HA 0.516 4.869 4.350 0.006 0.000 0.320 475 T C -0.913 173.786 174.700 -0.001 0.000 0.955 475 T CA -0.426 61.665 62.100 -0.015 0.000 1.030 475 T CB 0.882 69.728 68.868 -0.038 0.000 1.013 475 T HN 0.072 nan 8.240 nan 0.000 0.454 476 L N 4.856 126.088 121.223 0.015 0.000 2.334 476 L HA 0.631 4.975 4.340 0.006 0.000 0.273 476 L C -2.314 174.564 176.870 0.014 0.000 1.013 476 L CA -2.358 52.493 54.840 0.018 0.000 0.816 476 L CB 0.834 42.919 42.059 0.042 0.000 1.278 476 L HN 0.294 nan 8.230 nan 0.000 0.431 477 P HA 0.135 nan 4.420 nan 0.000 0.271 477 P C -0.796 176.507 177.300 0.004 0.000 1.233 477 P CA -0.373 62.726 63.100 -0.002 0.000 0.789 477 P CB 0.459 32.153 31.700 -0.011 0.000 0.951 478 A N 2.313 125.132 122.820 -0.002 0.000 2.483 478 A HA 0.062 4.386 4.320 0.006 0.000 0.238 478 A C 0.357 177.934 177.584 -0.011 0.000 1.070 478 A CA -0.086 51.948 52.037 -0.006 0.000 0.770 478 A CB -0.570 18.423 19.000 -0.013 0.000 1.008 478 A HN 0.640 nan 8.150 nan 0.000 0.497 479 R N 0.249 120.737 120.500 -0.021 0.000 3.092 479 R HA -0.137 4.206 4.340 0.006 0.000 0.245 479 R C -0.422 175.875 176.300 -0.004 0.000 0.881 479 R CA 1.025 57.107 56.100 -0.029 0.000 0.614 479 R CB -2.345 27.931 30.300 -0.040 0.000 1.128 479 R HN 0.675 nan 8.270 nan 0.000 0.483 480 S N -1.606 114.103 115.700 0.016 0.000 2.685 480 S HA 0.904 5.378 4.470 0.006 0.000 0.282 480 S C 0.066 174.708 174.600 0.071 0.000 1.159 480 S CA -0.195 58.019 58.200 0.024 0.000 0.833 480 S CB 2.691 65.891 63.200 -0.000 0.000 1.151 480 S HN 0.587 nan 8.310 nan 0.000 0.485 481 G N -0.410 108.435 108.800 0.075 0.000 2.684 481 G HA2 0.713 4.677 3.960 0.006 0.000 0.290 481 G HA3 0.713 4.677 3.960 0.006 0.000 0.290 481 G C -1.023 173.944 174.900 0.111 0.000 1.425 481 G CA -0.248 44.944 45.100 0.153 0.000 0.822 481 G HN 1.481 nan 8.290 nan 0.000 0.482 482 C N -1.064 118.334 119.300 0.163 0.000 3.292 482 C HA 0.809 5.273 4.460 0.006 0.000 0.338 482 C C -1.189 173.878 174.990 0.129 0.000 1.323 482 C CA -1.140 57.961 59.018 0.138 0.000 1.232 482 C CB 0.540 28.297 27.740 0.030 0.000 1.517 482 C HN 0.833 nan 8.230 nan 0.000 0.470 483 I N 1.828 122.467 120.570 0.115 0.000 2.466 483 I HA 0.492 4.665 4.170 0.006 0.000 0.289 483 I C -0.741 175.340 176.117 -0.061 0.000 1.026 483 I CA -0.517 60.778 61.300 -0.008 0.000 1.078 483 I CB 1.639 39.629 38.000 -0.018 0.000 1.249 483 I HN 0.565 nan 8.210 nan 0.000 0.429 484 L N 5.690 126.845 121.223 -0.113 0.000 2.296 484 L HA 0.763 5.107 4.340 0.006 0.000 0.286 484 L C 0.466 177.247 176.870 -0.149 0.000 1.023 484 L CA -0.151 54.625 54.840 -0.105 0.000 0.812 484 L CB 1.718 43.726 42.059 -0.085 0.000 1.223 484 L HN 0.779 nan 8.230 nan 0.000 0.421 485 G N 0.179 108.899 108.800 -0.134 0.000 3.085 485 G HA2 0.525 4.488 3.960 0.006 0.000 0.264 485 G HA3 0.525 4.488 3.960 0.006 0.000 0.264 485 G C 0.064 174.934 174.900 -0.050 0.000 1.206 485 G CA 0.516 45.532 45.100 -0.141 0.000 0.809 485 G HN 0.519 nan 8.290 nan 0.000 0.592 486 T N -1.502 113.054 114.554 0.004 0.000 13.132 486 T HA -0.174 4.180 4.350 0.006 0.000 0.419 486 T C 0.991 175.704 174.700 0.021 0.000 1.442 486 T CA 2.903 65.028 62.100 0.042 0.000 2.366 486 T CB -1.455 67.433 68.868 0.033 0.000 2.813 486 T HN 2.366 nan 8.240 nan 0.000 0.650 487 G N 0.000 108.800 108.800 0.001 0.000 5.446 487 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 487 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 487 G CA 0.000 nan 45.100 nan 0.000 0.502 487 G HN 0.000 nan 8.290 nan 0.000 0.925