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 3k4q_1_B DATA FIRST_RESID 7 DATA SEQUENCE ScDTVDQGYQ cFSETSHLWG QYAPFFSLAN ESVISPEVPA GcRVTFAQVL DATA SEQUENCE SRHGARYPTD SKGKKYSALI EEIQQNATTF DGKYAFLKTY NYSLGADDLT DATA SEQUENCE PFGEQELVNS GIKFYQRYES LTRNIVPFIR SSGSSRVIAS GKKFIEGFQS DATA SEQUENCE TKLKDPRAQP GQSSPKIDVV ISEASSSNNT LDPGTcTVFE DSELADTVEA DATA SEQUENCE NFTATFVPSI RQRLENDLSG VTLTDTEVTY LMDMcSFDTI STSTVDTKLS DATA SEQUENCE PFcDLFTHDE WINYDYLQSL KKYYGHGAGN PLGPTQGVGY ANELIARLTH DATA SEQUENCE SPVHDDTSSN HTLDSSPATF PLNSTLYADF SHDNGIISIL FALGLYNGTK DATA SEQUENCE PLSTTTVENI TQTDGFSSAW TVPFASRLYV EMMQcQAEQE PLVRVLVNDR DATA SEQUENCE VVPLHGcPVD ALGRcTRDSF VRGLSFARSG GDWAEcFA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.549 174.600 -0.085 0.000 1.055 7 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 7 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 8 c N 2.166 120.680 118.600 -0.144 0.000 2.696 8 c HA 0.596 5.161 4.570 -0.010 0.000 0.264 8 c C 0.462 174.433 174.090 -0.198 0.000 1.288 8 c CA 0.267 56.467 56.329 -0.217 0.000 1.717 8 c CB -1.205 41.085 42.510 -0.366 0.000 1.893 8 c HN 0.546 nan 8.230 nan 0.000 0.577 9 D N 1.764 122.106 120.400 -0.097 0.000 2.462 9 D HA 0.484 5.118 4.640 -0.010 0.000 0.245 9 D C -0.098 176.255 176.300 0.087 0.000 1.122 9 D CA 0.397 54.415 54.000 0.031 0.000 0.864 9 D CB 1.470 42.351 40.800 0.135 0.000 1.098 9 D HN 0.589 nan 8.370 nan 0.000 0.541 10 T N -0.788 113.828 114.554 0.104 0.000 2.887 10 T HA 0.345 4.689 4.350 -0.010 0.000 0.292 10 T C 1.205 175.982 174.700 0.128 0.000 1.087 10 T CA -0.687 61.469 62.100 0.093 0.000 1.009 10 T CB 1.085 69.989 68.868 0.059 0.000 1.203 10 T HN -0.033 nan 8.240 nan 0.000 0.518 11 V N 0.775 120.748 119.914 0.097 0.000 2.343 11 V HA -0.127 3.987 4.120 -0.010 0.000 0.247 11 V C 2.340 178.519 176.094 0.142 0.000 1.051 11 V CA 2.143 64.504 62.300 0.101 0.000 1.036 11 V CB -0.597 31.259 31.823 0.055 0.000 0.654 11 V HN 0.950 nan 8.190 nan 0.000 0.451 12 D N -1.320 119.151 120.400 0.119 0.000 2.216 12 D HA -0.055 4.579 4.640 -0.010 0.000 0.208 12 D C 2.067 178.472 176.300 0.175 0.000 0.960 12 D CA 0.693 54.770 54.000 0.129 0.000 0.861 12 D CB 0.267 41.111 40.800 0.073 0.000 0.985 12 D HN 0.344 nan 8.370 nan 0.000 0.493 13 Q N 0.025 119.907 119.800 0.137 0.000 2.319 13 Q HA 0.206 4.540 4.340 -0.010 0.000 0.209 13 Q C 1.123 177.167 176.000 0.074 0.000 0.884 13 Q CA 0.225 56.084 55.803 0.092 0.000 0.938 13 Q CB 1.540 30.302 28.738 0.040 0.000 1.098 13 Q HN 0.259 nan 8.270 nan 0.000 0.517 14 G N 1.527 110.450 108.800 0.205 0.000 2.539 14 G HA2 -0.356 3.598 3.960 -0.010 0.000 0.256 14 G HA3 -0.356 3.598 3.960 -0.010 0.000 0.256 14 G C -0.740 174.306 174.900 0.243 0.000 1.233 14 G CA -0.049 45.204 45.100 0.254 0.000 0.936 14 G HN 0.361 nan 8.290 nan 0.000 0.571 15 Y N 2.466 122.865 120.300 0.166 0.000 2.594 15 Y HA 0.585 5.131 4.550 -0.006 0.000 0.342 15 Y C 1.366 177.378 175.900 0.186 0.000 1.010 15 Y CA -0.123 58.114 58.100 0.228 0.000 1.270 15 Y CB 0.768 39.445 38.460 0.362 0.000 1.125 15 Y HN 0.361 nan 8.280 nan 0.000 0.513 16 Q N 4.105 123.811 119.800 -0.157 0.000 2.198 16 Q HA 0.191 4.526 4.340 -0.010 0.000 0.209 16 Q C -0.112 175.615 176.000 -0.455 0.000 0.848 16 Q CA -0.008 55.698 55.803 -0.163 0.000 0.974 16 Q CB 0.157 28.830 28.738 -0.108 0.000 1.115 16 Q HN 0.527 nan 8.270 nan 0.000 0.494 17 c N 1.230 119.354 118.600 -0.793 0.000 2.593 17 c HA 0.265 4.830 4.570 -0.010 0.000 0.409 17 c C 0.789 174.515 174.090 -0.606 0.000 1.304 17 c CA -0.531 55.240 56.329 -0.930 0.000 2.007 17 c CB -1.408 40.413 42.510 -1.149 0.000 2.614 17 c HN 0.579 nan 8.230 nan 0.000 0.585 18 F N 1.802 121.576 119.950 -0.293 0.000 3.004 18 F HA -0.241 4.284 4.527 -0.004 0.000 0.264 18 F C 1.711 177.278 175.800 -0.389 0.000 0.979 18 F CA 0.869 58.718 58.000 -0.253 0.000 0.896 18 F CB -2.305 36.607 39.000 -0.146 0.000 0.813 18 F HN 0.781 nan 8.300 nan 0.000 0.804 19 S N -0.495 114.943 115.700 -0.437 0.000 2.453 19 S HA -0.160 4.304 4.470 -0.010 0.000 0.231 19 S C 1.838 176.069 174.600 -0.616 0.000 1.005 19 S CA 0.729 58.386 58.200 -0.905 0.000 0.949 19 S CB -0.155 62.336 63.200 -1.182 0.000 0.774 19 S HN 0.682 nan 8.310 nan 0.000 0.510 20 E N 1.643 121.651 120.200 -0.320 0.000 2.265 20 E HA -0.120 4.224 4.350 -0.010 0.000 0.196 20 E C 1.105 177.659 176.600 -0.078 0.000 0.996 20 E CA 1.597 57.910 56.400 -0.145 0.000 0.832 20 E CB -0.909 28.701 29.700 -0.149 0.000 0.756 20 E HN 0.577 nan 8.360 nan 0.000 0.491 21 T N 0.583 114.978 114.554 -0.265 0.000 3.114 21 T HA -0.029 4.316 4.350 -0.010 0.000 0.240 21 T C 1.973 176.041 174.700 -1.055 0.000 0.983 21 T CA 0.999 62.801 62.100 -0.496 0.000 1.151 21 T CB -0.089 68.536 68.868 -0.406 0.000 0.974 21 T HN 0.383 nan 8.240 nan 0.000 0.442 22 S N 1.663 116.707 115.700 -1.093 0.000 2.419 22 S HA -0.153 4.311 4.470 -0.010 0.000 0.233 22 S C 1.552 175.526 174.600 -1.044 0.000 1.016 22 S CA 1.048 58.184 58.200 -1.773 0.000 0.974 22 S CB -0.858 61.964 63.200 -0.630 0.000 0.786 22 S HN 0.662 nan 8.310 nan 0.000 0.492 23 H N 0.376 118.957 119.070 -0.816 0.000 2.556 23 H HA 0.281 4.831 4.556 -0.011 0.000 0.268 23 H C 0.515 175.660 175.328 -0.305 0.000 0.996 23 H CA 0.482 56.112 56.048 -0.696 0.000 1.157 23 H CB 0.063 29.315 29.762 -0.850 0.000 1.355 23 H HN 0.384 nan 8.280 nan 0.000 0.597 24 L N 0.214 121.306 121.223 -0.218 0.000 3.110 24 L HA 0.093 4.428 4.340 -0.010 0.000 0.266 24 L C 0.175 177.249 176.870 0.340 0.000 1.257 24 L CA -0.348 54.541 54.840 0.082 0.000 1.038 24 L CB 0.306 42.449 42.059 0.140 0.000 1.395 24 L HN 0.355 nan 8.230 nan 0.000 0.566 25 W N 1.508 122.941 121.300 0.221 0.000 3.400 25 W HA 0.408 5.065 4.660 -0.005 0.000 0.347 25 W C 1.425 178.083 176.519 0.231 0.000 1.218 25 W CA -0.068 57.494 57.345 0.362 0.000 1.837 25 W CB -0.976 28.619 29.460 0.225 0.000 1.067 25 W HN 0.308 nan 8.180 nan 0.000 0.701 26 G N 2.436 111.409 108.800 0.289 0.000 2.634 26 G HA2 -0.420 3.534 3.960 -0.010 0.000 0.309 26 G HA3 -0.420 3.534 3.960 -0.010 0.000 0.309 26 G C 1.241 176.119 174.900 -0.036 0.000 1.265 26 G CA 1.135 46.265 45.100 0.050 0.000 0.998 26 G HN 0.278 nan 8.290 nan 0.000 0.551 27 Q N 0.472 120.126 119.800 -0.243 0.000 2.515 27 Q HA 0.002 4.336 4.340 -0.010 0.000 0.212 27 Q C 1.626 177.290 176.000 -0.559 0.000 0.970 27 Q CA 1.947 57.541 55.803 -0.349 0.000 0.941 27 Q CB -0.119 28.419 28.738 -0.333 0.000 0.998 27 Q HN 0.802 nan 8.270 nan 0.000 0.518 28 Y N 0.628 120.768 120.300 -0.266 0.000 2.457 28 Y HA 0.492 5.036 4.550 -0.010 0.000 0.263 28 Y C 1.070 176.973 175.900 0.005 0.000 1.164 28 Y CA -1.014 56.834 58.100 -0.420 0.000 1.274 28 Y CB -0.376 38.024 38.460 -0.100 0.000 1.097 28 Y HN 0.145 nan 8.280 nan 0.000 0.523 29 A N 2.158 125.128 122.820 0.250 0.000 2.440 29 A HA 0.393 4.708 4.320 -0.010 0.000 0.251 29 A C -2.447 175.370 177.584 0.389 0.000 1.089 29 A CA -1.349 50.918 52.037 0.383 0.000 0.779 29 A CB -0.168 19.029 19.000 0.328 0.000 1.022 29 A HN -0.031 nan 8.150 nan 0.000 0.492 30 P HA 0.163 nan 4.420 nan 0.000 0.275 30 P C -0.090 177.491 177.300 0.467 0.000 1.227 30 P CA -0.275 63.138 63.100 0.522 0.000 0.781 30 P CB 0.219 32.104 31.700 0.309 0.000 0.906 31 F N 5.146 125.280 119.950 0.306 0.000 2.568 31 F HA 0.082 4.603 4.527 -0.009 0.000 0.394 31 F C -0.580 175.365 175.800 0.241 0.000 1.032 31 F CA 0.394 58.476 58.000 0.137 0.000 1.242 31 F CB -0.487 38.554 39.000 0.067 0.000 0.966 31 F HN 0.206 nan 8.300 nan 0.000 0.560 32 F N 3.450 122.683 119.950 -1.194 0.000 2.581 32 F HA 0.523 5.042 4.527 -0.013 0.000 0.311 32 F C -0.679 174.347 175.800 -1.291 0.000 1.113 32 F CA -1.393 55.947 58.000 -1.101 0.000 0.935 32 F CB 0.560 39.130 39.000 -0.718 0.000 1.232 32 F HN 0.409 nan 8.300 nan 0.000 0.445 33 S N 2.593 117.792 115.700 -0.835 0.000 2.548 33 S HA 0.435 4.899 4.470 -0.010 0.000 0.277 33 S C 0.265 174.664 174.600 -0.334 0.000 1.315 33 S CA -0.562 57.383 58.200 -0.425 0.000 1.050 33 S CB 0.452 63.620 63.200 -0.054 0.000 0.918 33 S HN 0.788 nan 8.310 nan 0.000 0.497 34 L N 4.507 125.515 121.223 -0.359 0.000 2.741 34 L HA 0.279 4.613 4.340 -0.010 0.000 0.237 34 L C 2.134 178.877 176.870 -0.211 0.000 1.178 34 L CA 0.021 54.615 54.840 -0.410 0.000 0.973 34 L CB -0.478 41.180 42.059 -0.669 0.000 1.255 34 L HN 0.849 nan 8.230 nan 0.000 0.498 35 A N 1.700 124.455 122.820 -0.108 0.000 1.917 35 A HA -0.245 4.069 4.320 -0.010 0.000 0.219 35 A C 2.112 179.676 177.584 -0.034 0.000 1.182 35 A CA 2.172 54.184 52.037 -0.042 0.000 0.633 35 A CB -0.535 18.464 19.000 -0.002 0.000 0.819 35 A HN 0.659 nan 8.150 nan 0.000 0.448 36 N N -0.619 118.059 118.700 -0.036 0.000 2.494 36 N HA -0.097 4.637 4.740 -0.010 0.000 0.182 36 N C 0.714 176.223 175.510 -0.000 0.000 1.076 36 N CA 1.129 54.172 53.050 -0.012 0.000 0.908 36 N CB -0.213 38.271 38.487 -0.005 0.000 0.967 36 N HN 0.528 nan 8.380 nan 0.000 0.449 37 E N -0.055 120.128 120.200 -0.028 0.000 2.481 37 E HA 0.075 4.419 4.350 -0.010 0.000 0.198 37 E C -0.341 176.283 176.600 0.040 0.000 1.027 37 E CA -0.102 56.308 56.400 0.016 0.000 0.900 37 E CB 0.438 30.107 29.700 -0.051 0.000 0.993 37 E HN 0.140 nan 8.360 nan 0.000 0.482 38 S N 0.972 116.676 115.700 0.006 0.000 2.481 38 S HA 0.102 4.566 4.470 -0.010 0.000 0.276 38 S C 1.406 176.031 174.600 0.042 0.000 1.247 38 S CA -0.365 57.853 58.200 0.029 0.000 1.053 38 S CB 0.912 64.118 63.200 0.010 0.000 0.925 38 S HN -0.098 nan 8.310 nan 0.000 0.491 39 V N 6.396 126.343 119.914 0.056 0.000 2.453 39 V HA 0.013 4.128 4.120 -0.010 0.000 0.247 39 V C 0.876 176.990 176.094 0.032 0.000 1.048 39 V CA 1.181 63.509 62.300 0.047 0.000 1.049 39 V CB -0.356 31.499 31.823 0.054 0.000 0.672 39 V HN 0.729 nan 8.190 nan 0.000 0.457 40 I N 0.144 120.732 120.570 0.029 0.000 2.440 40 I HA 0.199 4.364 4.170 -0.010 0.000 0.294 40 I C 0.637 176.765 176.117 0.019 0.000 0.995 40 I CA 0.167 61.479 61.300 0.020 0.000 1.306 40 I CB 1.442 39.451 38.000 0.015 0.000 1.407 40 I HN 0.048 nan 8.210 nan 0.000 0.501 41 S N 6.222 121.931 115.700 0.015 0.000 2.549 41 S HA 0.249 4.713 4.470 -0.010 0.000 0.279 41 S C -1.653 172.957 174.600 0.017 0.000 1.321 41 S CA -1.038 57.170 58.200 0.013 0.000 1.054 41 S CB 0.832 64.037 63.200 0.008 0.000 0.899 41 S HN 0.390 nan 8.310 nan 0.000 0.497 42 P HA 0.174 nan 4.420 nan 0.000 0.240 42 P C -0.254 177.057 177.300 0.019 0.000 1.190 42 P CA 0.131 63.250 63.100 0.031 0.000 0.781 42 P CB 0.096 31.820 31.700 0.040 0.000 0.931 43 E N -0.183 120.019 120.200 0.003 0.000 2.437 43 E HA 0.068 4.412 4.350 -0.010 0.000 0.263 43 E C -0.153 176.446 176.600 -0.002 0.000 1.030 43 E CA -0.000 56.394 56.400 -0.010 0.000 0.934 43 E CB 0.282 29.974 29.700 -0.013 0.000 0.943 43 E HN -0.168 nan 8.360 nan 0.000 0.444 44 V N 5.590 125.498 119.914 -0.010 0.000 2.599 44 V HA 0.069 4.183 4.120 -0.010 0.000 0.300 44 V C -1.849 174.243 176.094 -0.002 0.000 1.034 44 V CA -1.094 61.206 62.300 0.001 0.000 1.115 44 V CB 0.178 31.998 31.823 -0.005 0.000 0.934 44 V HN 0.677 nan 8.190 nan 0.000 0.485 45 P HA 0.355 nan 4.420 nan 0.000 0.274 45 P C -0.420 176.879 177.300 -0.002 0.000 1.237 45 P CA -0.343 62.757 63.100 -0.000 0.000 0.793 45 P CB 0.562 32.263 31.700 0.002 0.000 0.977 46 A N 1.521 124.339 122.820 -0.004 0.000 2.511 46 A HA 0.437 4.751 4.320 -0.010 0.000 0.242 46 A C 1.449 179.031 177.584 -0.003 0.000 1.069 46 A CA 0.754 52.788 52.037 -0.005 0.000 0.763 46 A CB -1.338 17.659 19.000 -0.005 0.000 1.001 46 A HN 0.878 nan 8.150 nan 0.000 0.498 47 G N 0.531 109.328 108.800 -0.004 0.000 2.199 47 G HA2 -0.246 3.708 3.960 -0.010 0.000 0.254 47 G HA3 -0.246 3.708 3.960 -0.010 0.000 0.254 47 G C 0.293 175.193 174.900 -0.000 0.000 0.982 47 G CA 0.244 45.343 45.100 -0.002 0.000 0.632 47 G HN 1.181 nan 8.290 nan 0.000 0.529 48 c N 0.619 119.220 118.600 0.001 0.000 2.358 48 c HA 0.867 5.432 4.570 -0.010 0.000 0.342 48 c C 0.629 174.723 174.090 0.006 0.000 1.234 48 c CA -0.718 55.614 56.329 0.005 0.000 1.969 48 c CB 1.320 43.834 42.510 0.007 0.000 2.346 48 c HN 0.528 nan 8.230 nan 0.000 0.525 49 R N 1.385 121.892 120.500 0.012 0.000 2.561 49 R HA 0.577 4.911 4.340 -0.010 0.000 0.297 49 R C -1.265 175.053 176.300 0.029 0.000 0.969 49 R CA -0.416 55.692 56.100 0.014 0.000 0.879 49 R CB 1.595 31.899 30.300 0.007 0.000 1.178 49 R HN 0.644 nan 8.270 nan 0.000 0.445 50 V N 3.260 123.198 119.914 0.041 0.000 2.529 50 V HA 0.041 4.156 4.120 -0.010 0.000 0.292 50 V C 1.273 177.397 176.094 0.050 0.000 1.028 50 V CA 0.544 62.881 62.300 0.063 0.000 1.074 50 V CB 1.092 32.979 31.823 0.106 0.000 0.958 50 V HN 1.025 nan 8.190 nan 0.000 0.481 51 T N 0.800 115.400 114.554 0.077 0.000 3.043 51 T HA 0.363 4.707 4.350 -0.010 0.000 0.272 51 T C -0.388 174.422 174.700 0.184 0.000 0.990 51 T CA -0.108 62.048 62.100 0.094 0.000 0.897 51 T CB -0.044 68.880 68.868 0.094 0.000 1.111 51 T HN 0.417 nan 8.240 nan 0.000 0.529 52 F N 1.132 121.064 119.950 -0.030 0.000 2.635 52 F HA 0.673 5.194 4.527 -0.010 0.000 0.314 52 F C -1.998 173.724 175.800 -0.129 0.000 1.119 52 F CA -0.970 57.018 58.000 -0.021 0.000 1.000 52 F CB 1.417 40.437 39.000 0.033 0.000 1.278 52 F HN 0.197 nan 8.300 nan 0.000 0.446 53 A N 5.386 127.801 122.820 -0.675 0.000 2.429 53 A HA 0.608 4.923 4.320 -0.010 0.000 0.289 53 A C -1.759 175.528 177.584 -0.496 0.000 1.043 53 A CA -0.537 51.134 52.037 -0.610 0.000 0.722 53 A CB 1.598 19.904 19.000 -1.158 0.000 1.243 53 A HN 0.805 nan 8.150 nan 0.000 0.415 54 Q N 1.675 121.331 119.800 -0.239 0.000 2.316 54 Q HA 0.666 5.001 4.340 -0.010 0.000 0.264 54 Q C -1.637 174.420 176.000 0.095 0.000 0.987 54 Q CA -0.569 55.212 55.803 -0.036 0.000 0.852 54 Q CB 2.134 30.937 28.738 0.107 0.000 1.287 54 Q HN 0.876 nan 8.270 nan 0.000 0.448 55 V N 5.692 125.571 119.914 -0.059 0.000 2.495 55 V HA 0.572 4.687 4.120 -0.010 0.000 0.298 55 V C -1.567 174.375 176.094 -0.253 0.000 1.031 55 V CA -0.829 61.424 62.300 -0.080 0.000 0.871 55 V CB 1.613 33.271 31.823 -0.274 0.000 0.988 55 V HN 0.804 nan 8.190 nan 0.000 0.432 56 L N 6.435 127.542 121.223 -0.193 0.000 2.305 56 L HA 0.783 5.117 4.340 -0.010 0.000 0.284 56 L C -0.274 176.363 176.870 -0.389 0.000 1.013 56 L CA 0.617 55.274 54.840 -0.305 0.000 0.819 56 L CB 1.582 43.508 42.059 -0.223 0.000 1.227 56 L HN 0.753 nan 8.230 nan 0.000 0.417 57 S N 5.119 120.472 115.700 -0.579 0.000 2.542 57 S HA 0.660 5.124 4.470 -0.010 0.000 0.293 57 S C -0.423 174.013 174.600 -0.273 0.000 1.089 57 S CA -0.808 57.122 58.200 -0.449 0.000 0.961 57 S CB 1.296 64.113 63.200 -0.638 0.000 1.062 57 S HN 0.832 nan 8.310 nan 0.000 0.483 58 R N 1.342 121.747 120.500 -0.159 0.000 2.577 58 R HA 0.370 4.704 4.340 -0.010 0.000 0.269 58 R C 0.050 176.316 176.300 -0.055 0.000 1.084 58 R CA -0.369 55.642 56.100 -0.149 0.000 1.163 58 R CB 0.282 30.466 30.300 -0.193 0.000 1.100 58 R HN 0.916 nan 8.270 nan 0.000 0.547 59 H N -0.423 118.709 119.070 0.105 0.000 2.639 59 H HA 0.377 4.928 4.556 -0.009 0.000 0.373 59 H C 0.424 175.835 175.328 0.139 0.000 1.372 59 H CA -0.272 55.839 56.048 0.105 0.000 1.448 59 H CB 0.148 29.939 29.762 0.049 0.000 1.544 59 H HN 0.675 nan 8.280 nan 0.000 0.615 60 G N -1.162 107.828 108.800 0.317 0.000 2.543 60 G HA2 0.455 4.409 3.960 -0.010 0.000 0.290 60 G HA3 0.455 4.409 3.960 -0.010 0.000 0.290 60 G C -0.427 174.529 174.900 0.094 0.000 1.310 60 G CA -0.693 44.511 45.100 0.172 0.000 1.025 60 G HN 0.977 nan 8.290 nan 0.000 0.502 61 A N -0.412 122.266 122.820 -0.236 0.000 2.584 61 A HA 0.449 4.763 4.320 -0.010 0.000 0.239 61 A C 0.910 178.133 177.584 -0.602 0.000 1.043 61 A CA 0.643 52.118 52.037 -0.936 0.000 0.756 61 A CB -0.189 18.585 19.000 -0.377 0.000 0.963 61 A HN 0.942 nan 8.150 nan 0.000 0.511 62 R N 1.469 121.557 120.500 -0.686 0.000 2.930 62 R HA 0.692 5.026 4.340 -0.010 0.000 0.257 62 R C -1.279 174.986 176.300 -0.058 0.000 1.107 62 R CA -0.923 55.021 56.100 -0.259 0.000 0.999 62 R CB 0.530 30.802 30.300 -0.046 0.000 1.209 62 R HN 0.470 nan 8.270 nan 0.000 0.486 63 Y N 0.115 120.495 120.300 0.134 0.000 2.330 63 Y HA 0.246 4.791 4.550 -0.009 0.000 0.341 63 Y C -1.835 174.152 175.900 0.144 0.000 1.278 63 Y CA -1.966 56.236 58.100 0.171 0.000 1.453 63 Y CB -0.013 38.480 38.460 0.055 0.000 1.342 63 Y HN 0.450 nan 8.280 nan 0.000 0.590 64 P HA 0.026 nan 4.420 nan 0.000 0.269 64 P C -0.303 176.936 177.300 -0.102 0.000 1.215 64 P CA -0.240 62.646 63.100 -0.356 0.000 0.780 64 P CB 0.277 31.633 31.700 -0.574 0.000 0.898 65 T N -1.436 113.065 114.554 -0.087 0.000 2.791 65 T HA -0.054 4.290 4.350 -0.010 0.000 0.323 65 T C 1.039 175.669 174.700 -0.116 0.000 1.082 65 T CA 0.137 62.208 62.100 -0.049 0.000 1.084 65 T CB 0.225 69.082 68.868 -0.019 0.000 0.992 65 T HN 0.346 nan 8.240 nan 0.000 0.547 66 D N 0.326 120.681 120.400 -0.075 0.000 2.097 66 D HA -0.108 4.526 4.640 -0.010 0.000 0.195 66 D C 2.337 178.551 176.300 -0.142 0.000 0.989 66 D CA 1.704 55.652 54.000 -0.088 0.000 0.827 66 D CB -0.465 40.304 40.800 -0.051 0.000 0.966 66 D HN 0.549 nan 8.370 nan 0.000 0.456 67 S N -0.642 114.977 115.700 -0.135 0.000 2.389 67 S HA -0.218 4.246 4.470 -0.010 0.000 0.229 67 S C 1.856 176.274 174.600 -0.304 0.000 1.048 67 S CA 1.448 59.547 58.200 -0.167 0.000 1.117 67 S CB -0.226 62.903 63.200 -0.119 0.000 1.020 67 S HN 0.218 nan 8.310 nan 0.000 0.430 68 K N 0.199 120.354 120.400 -0.409 0.000 2.097 68 K HA -0.015 4.299 4.320 -0.010 0.000 0.205 68 K C 2.246 178.200 176.600 -1.077 0.000 1.050 68 K CA 1.116 56.927 56.287 -0.794 0.000 0.938 68 K CB -1.011 31.009 32.500 -0.800 0.000 0.718 68 K HN 0.492 nan 8.250 nan 0.000 0.442 69 G N 2.230 110.644 108.800 -0.644 0.000 2.422 69 G HA2 -0.235 3.719 3.960 -0.010 0.000 0.218 69 G HA3 -0.235 3.719 3.960 -0.010 0.000 0.218 69 G C 1.543 176.214 174.900 -0.382 0.000 1.146 69 G CA 0.489 45.351 45.100 -0.396 0.000 0.769 69 G HN 0.204 nan 8.290 nan 0.000 0.547 70 K N 0.824 121.035 120.400 -0.315 0.000 2.057 70 K HA -0.050 4.264 4.320 -0.010 0.000 0.207 70 K C 2.454 178.890 176.600 -0.273 0.000 1.049 70 K CA 1.090 57.227 56.287 -0.249 0.000 0.931 70 K CB -0.284 32.115 32.500 -0.168 0.000 0.714 70 K HN 0.302 nan 8.250 nan 0.000 0.440 71 K N -0.071 120.123 120.400 -0.343 0.000 2.057 71 K HA -0.112 4.202 4.320 -0.010 0.000 0.206 71 K C 2.273 178.744 176.600 -0.216 0.000 1.050 71 K CA 1.171 57.282 56.287 -0.293 0.000 0.935 71 K CB -0.246 31.997 32.500 -0.428 0.000 0.715 71 K HN 0.062 nan 8.250 nan 0.000 0.439 72 Y N 1.174 121.210 120.300 -0.440 0.000 2.145 72 Y HA -0.195 4.349 4.550 -0.009 0.000 0.286 72 Y C 2.856 178.504 175.900 -0.420 0.000 1.145 72 Y CA 0.653 58.527 58.100 -0.376 0.000 1.148 72 Y CB -1.106 37.145 38.460 -0.349 0.000 0.981 72 Y HN 0.048 nan 8.280 nan 0.000 0.507 73 S N -0.302 115.078 115.700 -0.533 0.000 2.355 73 S HA -0.147 4.317 4.470 -0.010 0.000 0.222 73 S C 2.349 176.828 174.600 -0.202 0.000 1.031 73 S CA 1.148 58.968 58.200 -0.633 0.000 0.993 73 S CB -0.558 62.206 63.200 -0.727 0.000 0.859 73 S HN 0.427 nan 8.310 nan 0.000 0.453 74 A N 1.482 124.217 122.820 -0.142 0.000 1.902 74 A HA -0.037 4.277 4.320 -0.010 0.000 0.217 74 A C 2.147 179.740 177.584 0.015 0.000 1.181 74 A CA 1.730 53.740 52.037 -0.044 0.000 0.623 74 A CB -0.924 18.055 19.000 -0.036 0.000 0.818 74 A HN 0.581 nan 8.150 nan 0.000 0.443 75 L N -0.136 121.113 121.223 0.045 0.000 2.046 75 L HA -0.094 4.240 4.340 -0.010 0.000 0.208 75 L C 2.127 179.063 176.870 0.111 0.000 1.077 75 L CA 1.788 56.694 54.840 0.109 0.000 0.747 75 L CB -0.506 41.670 42.059 0.195 0.000 0.896 75 L HN 0.414 nan 8.230 nan 0.000 0.432 76 I N -0.571 120.061 120.570 0.104 0.000 2.353 76 I HA -0.206 3.958 4.170 -0.010 0.000 0.248 76 I C 2.399 178.599 176.117 0.137 0.000 1.119 76 I CA 0.945 62.338 61.300 0.155 0.000 1.417 76 I CB -0.431 37.703 38.000 0.223 0.000 1.078 76 I HN 0.305 nan 8.210 nan 0.000 0.421 77 E N 0.927 121.186 120.200 0.098 0.000 2.033 77 E HA -0.290 4.054 4.350 -0.010 0.000 0.199 77 E C 2.064 178.715 176.600 0.085 0.000 1.011 77 E CA 1.594 58.043 56.400 0.082 0.000 0.815 77 E CB -0.329 29.402 29.700 0.051 0.000 0.755 77 E HN 0.557 nan 8.360 nan 0.000 0.451 78 E N 0.572 120.816 120.200 0.074 0.000 2.070 78 E HA -0.212 4.132 4.350 -0.010 0.000 0.197 78 E C 2.238 178.890 176.600 0.086 0.000 1.004 78 E CA 1.029 57.470 56.400 0.069 0.000 0.805 78 E CB -0.256 29.479 29.700 0.058 0.000 0.744 78 E HN 0.274 nan 8.360 nan 0.000 0.451 79 I N 0.911 121.549 120.570 0.113 0.000 2.264 79 I HA -0.330 3.834 4.170 -0.010 0.000 0.248 79 I C 2.448 178.706 176.117 0.234 0.000 1.111 79 I CA 1.331 62.716 61.300 0.143 0.000 1.382 79 I CB -0.209 37.893 38.000 0.170 0.000 1.060 79 I HN 0.149 nan 8.210 nan 0.000 0.418 80 Q N -0.056 119.875 119.800 0.218 0.000 2.123 80 Q HA -0.203 4.131 4.340 -0.010 0.000 0.199 80 Q C 2.215 178.334 176.000 0.198 0.000 0.966 80 Q CA 1.073 57.019 55.803 0.238 0.000 0.845 80 Q CB -0.003 28.790 28.738 0.091 0.000 0.907 80 Q HN 0.535 nan 8.270 nan 0.000 0.439 81 Q N -0.105 119.769 119.800 0.123 0.000 2.230 81 Q HA -0.094 4.240 4.340 -0.010 0.000 0.202 81 Q C 1.200 177.244 176.000 0.073 0.000 0.963 81 Q CA 1.015 56.868 55.803 0.085 0.000 0.866 81 Q CB 0.275 29.047 28.738 0.056 0.000 0.931 81 Q HN 0.296 nan 8.270 nan 0.000 0.452 82 N N -0.297 118.443 118.700 0.067 0.000 2.499 82 N HA 0.125 4.859 4.740 -0.010 0.000 0.182 82 N C -0.143 175.343 175.510 -0.040 0.000 1.034 82 N CA 0.575 53.632 53.050 0.011 0.000 0.882 82 N CB -0.022 38.464 38.487 -0.003 0.000 1.125 82 N HN 0.102 nan 8.380 nan 0.000 0.436 83 A N 0.232 123.001 122.820 -0.085 0.000 2.425 83 A HA 0.351 4.666 4.320 -0.010 0.000 0.242 83 A C 1.275 178.675 177.584 -0.306 0.000 1.077 83 A CA 0.589 52.426 52.037 -0.332 0.000 0.781 83 A CB 0.137 18.694 19.000 -0.739 0.000 1.020 83 A HN 0.410 nan 8.150 nan 0.000 0.494 84 T N -2.563 111.782 114.554 -0.348 0.000 3.056 84 T HA 0.130 4.475 4.350 -0.010 0.000 0.243 84 T C 0.581 175.145 174.700 -0.226 0.000 0.995 84 T CA 0.863 62.849 62.100 -0.190 0.000 1.091 84 T CB -0.568 68.227 68.868 -0.122 0.000 0.990 84 T HN 0.854 nan 8.240 nan 0.000 0.464 85 T N 1.683 116.023 114.554 -0.358 0.000 2.832 85 T HA 0.622 4.967 4.350 -0.010 0.000 0.313 85 T C -0.969 173.468 174.700 -0.439 0.000 1.035 85 T CA -0.678 61.256 62.100 -0.277 0.000 0.950 85 T CB -0.317 68.429 68.868 -0.204 0.000 0.984 85 T HN 0.186 nan 8.240 nan 0.000 0.486 86 F N 3.492 123.406 119.950 -0.060 0.000 2.329 86 F HA 0.399 4.920 4.527 -0.010 0.000 0.362 86 F C 0.534 176.344 175.800 0.017 0.000 1.113 86 F CA -1.135 56.843 58.000 -0.037 0.000 1.212 86 F CB 0.249 39.221 39.000 -0.047 0.000 1.509 86 F HN 0.699 nan 8.300 nan 0.000 0.546 87 D N -0.463 120.038 120.400 0.168 0.000 2.566 87 D HA 0.752 5.386 4.640 -0.010 0.000 0.254 87 D C 0.735 177.168 176.300 0.222 0.000 1.090 87 D CA -0.599 53.501 54.000 0.166 0.000 1.034 87 D CB 1.472 42.327 40.800 0.092 0.000 1.434 87 D HN 0.545 nan 8.370 nan 0.000 0.509 88 G N 0.902 109.792 108.800 0.150 0.000 2.634 88 G HA2 -0.466 3.489 3.960 -0.010 0.000 0.309 88 G HA3 -0.466 3.489 3.960 -0.010 0.000 0.309 88 G C 0.935 175.903 174.900 0.113 0.000 1.265 88 G CA 1.018 46.191 45.100 0.122 0.000 0.998 88 G HN 0.995 nan 8.290 nan 0.000 0.551 89 K N -0.214 120.204 120.400 0.030 0.000 2.362 89 K HA -0.094 4.220 4.320 -0.010 0.000 0.202 89 K C 1.935 178.503 176.600 -0.054 0.000 1.045 89 K CA 2.339 58.583 56.287 -0.073 0.000 0.936 89 K CB -0.219 32.147 32.500 -0.225 0.000 0.747 89 K HN 0.614 nan 8.250 nan 0.000 0.467 90 Y N 0.674 121.036 120.300 0.104 0.000 2.482 90 Y HA 0.251 4.796 4.550 -0.009 0.000 0.270 90 Y C 2.558 178.431 175.900 -0.045 0.000 1.152 90 Y CA 0.146 58.248 58.100 0.004 0.000 1.292 90 Y CB 0.078 38.532 38.460 -0.010 0.000 1.070 90 Y HN 0.143 nan 8.280 nan 0.000 0.528 91 A N 0.968 123.908 122.820 0.200 0.000 1.948 91 A HA -0.260 4.054 4.320 -0.010 0.000 0.220 91 A C 2.000 179.588 177.584 0.005 0.000 1.177 91 A CA 1.957 54.078 52.037 0.140 0.000 0.636 91 A CB -1.473 17.608 19.000 0.135 0.000 0.815 91 A HN 0.648 nan 8.150 nan 0.000 0.449 92 F N -0.588 119.360 119.950 -0.004 0.000 2.250 92 F HA -0.078 4.444 4.527 -0.008 0.000 0.301 92 F C 1.548 177.315 175.800 -0.055 0.000 1.077 92 F CA 1.241 59.215 58.000 -0.043 0.000 1.348 92 F CB -0.690 38.264 39.000 -0.077 0.000 1.040 92 F HN 0.108 nan 8.300 nan 0.000 0.509 93 L N 0.361 121.002 121.223 -0.970 0.000 2.376 93 L HA -0.100 4.235 4.340 -0.010 0.000 0.219 93 L C 2.651 179.138 176.870 -0.638 0.000 1.133 93 L CA 0.979 55.358 54.840 -0.769 0.000 0.816 93 L CB -0.510 41.182 42.059 -0.612 0.000 0.933 93 L HN 0.255 nan 8.230 nan 0.000 0.449 94 K N -0.266 119.611 120.400 -0.872 0.000 2.097 94 K HA -0.151 4.163 4.320 -0.010 0.000 0.205 94 K C 1.718 178.059 176.600 -0.432 0.000 1.050 94 K CA 1.870 57.522 56.287 -1.058 0.000 0.938 94 K CB 0.125 32.123 32.500 -0.837 0.000 0.718 94 K HN 0.348 nan 8.250 nan 0.000 0.442 95 T N -2.522 111.897 114.554 -0.224 0.000 3.022 95 T HA 0.029 4.373 4.350 -0.010 0.000 0.250 95 T C 0.474 175.180 174.700 0.010 0.000 1.060 95 T CA -0.506 61.544 62.100 -0.083 0.000 1.013 95 T CB -0.362 68.475 68.868 -0.053 0.000 0.982 95 T HN 0.177 nan 8.240 nan 0.000 0.508 96 Y N 3.512 123.790 120.300 -0.035 0.000 2.969 96 Y HA 0.122 4.666 4.550 -0.010 0.000 0.339 96 Y C 0.172 176.135 175.900 0.105 0.000 1.272 96 Y CA 0.007 58.160 58.100 0.088 0.000 1.577 96 Y CB 0.189 38.754 38.460 0.174 0.000 1.234 96 Y HN 0.094 nan 8.280 nan 0.000 0.590 97 N N 6.307 124.730 118.700 -0.462 0.000 2.569 97 N HA 0.050 4.784 4.740 -0.010 0.000 0.254 97 N C -1.815 173.542 175.510 -0.255 0.000 1.004 97 N CA -0.560 52.371 53.050 -0.198 0.000 0.904 97 N CB 0.079 38.475 38.487 -0.151 0.000 1.165 97 N HN 0.663 nan 8.380 nan 0.000 0.513 98 Y N 2.956 123.262 120.300 0.010 0.000 2.605 98 Y HA 0.057 4.602 4.550 -0.009 0.000 0.336 98 Y C 0.978 176.894 175.900 0.025 0.000 1.111 98 Y CA 0.870 59.069 58.100 0.164 0.000 1.422 98 Y CB 0.422 39.040 38.460 0.263 0.000 1.193 98 Y HN 0.538 nan 8.280 nan 0.000 0.526 99 S N 4.577 120.097 115.700 -0.301 0.000 3.053 99 S HA 0.257 4.721 4.470 -0.010 0.000 0.255 99 S C -0.322 174.072 174.600 -0.344 0.000 0.976 99 S CA -0.574 57.490 58.200 -0.226 0.000 1.159 99 S CB -0.697 62.418 63.200 -0.142 0.000 1.110 99 S HN 0.543 nan 8.310 nan 0.000 0.633 100 L N 2.366 123.232 121.223 -0.595 0.000 2.605 100 L HA 0.231 4.565 4.340 -0.010 0.000 0.296 100 L C 1.501 178.033 176.870 -0.563 0.000 1.255 100 L CA 0.502 55.030 54.840 -0.520 0.000 0.879 100 L CB -0.177 41.594 42.059 -0.480 0.000 1.124 100 L HN 0.486 nan 8.230 nan 0.000 0.507 101 G N 1.478 109.576 108.800 -1.170 0.000 2.508 101 G HA2 0.622 4.577 3.960 -0.010 0.000 0.278 101 G HA3 0.622 4.577 3.960 -0.010 0.000 0.278 101 G C -0.852 173.702 174.900 -0.577 0.000 1.389 101 G CA 0.055 44.543 45.100 -1.019 0.000 1.050 101 G HN 0.852 nan 8.290 nan 0.000 0.522 102 A N -1.670 121.017 122.820 -0.222 0.000 2.422 102 A HA 0.640 4.955 4.320 -0.010 0.000 0.302 102 A C 0.310 177.965 177.584 0.119 0.000 1.041 102 A CA 0.298 52.338 52.037 0.005 0.000 0.708 102 A CB 1.131 20.112 19.000 -0.031 0.000 1.257 102 A HN 0.732 nan 8.150 nan 0.000 0.414 103 D N -0.124 120.360 120.400 0.139 0.000 3.177 103 D HA -0.166 4.468 4.640 -0.010 0.000 0.179 103 D C -0.112 176.252 176.300 0.107 0.000 1.613 103 D CA 2.418 56.483 54.000 0.109 0.000 2.105 103 D CB -1.090 39.748 40.800 0.063 0.000 1.351 103 D HN 0.735 nan 8.370 nan 0.000 0.417 104 D N 1.202 121.704 120.400 0.171 0.000 2.357 104 D HA 0.261 4.895 4.640 -0.010 0.000 0.242 104 D C 0.824 177.132 176.300 0.015 0.000 1.153 104 D CA -0.479 53.590 54.000 0.114 0.000 0.918 104 D CB 0.486 41.396 40.800 0.183 0.000 1.181 104 D HN -0.005 nan 8.370 nan 0.000 0.435 105 L N 1.327 122.509 121.223 -0.069 0.000 2.514 105 L HA 0.034 4.368 4.340 -0.010 0.000 0.280 105 L C 1.322 178.022 176.870 -0.283 0.000 1.223 105 L CA 0.411 55.157 54.840 -0.158 0.000 0.864 105 L CB -0.226 41.781 42.059 -0.088 0.000 1.118 105 L HN 0.499 nan 8.230 nan 0.000 0.494 106 T N 1.339 115.639 114.554 -0.424 0.000 2.847 106 T HA 0.352 4.696 4.350 -0.010 0.000 0.279 106 T C -1.798 172.825 174.700 -0.128 0.000 0.984 106 T CA -1.604 60.228 62.100 -0.447 0.000 0.988 106 T CB 0.865 69.456 68.868 -0.462 0.000 1.040 106 T HN 0.427 nan 8.240 nan 0.000 0.528 107 P HA -0.069 nan 4.420 nan 0.000 0.216 107 P C 1.241 178.576 177.300 0.057 0.000 1.153 107 P CA 0.788 63.908 63.100 0.033 0.000 0.858 107 P CB -0.168 31.577 31.700 0.075 0.000 0.789 108 F N 0.521 120.443 119.950 -0.046 0.000 2.126 108 F HA -0.131 4.389 4.527 -0.011 0.000 0.299 108 F C 2.193 177.977 175.800 -0.026 0.000 1.096 108 F CA 2.168 60.158 58.000 -0.016 0.000 1.255 108 F CB -1.083 37.905 39.000 -0.020 0.000 0.997 108 F HN -0.136 nan 8.300 nan 0.000 0.479 109 G N -0.521 108.199 108.800 -0.133 0.000 2.408 109 G HA2 -0.208 3.746 3.960 -0.010 0.000 0.217 109 G HA3 -0.208 3.746 3.960 -0.010 0.000 0.217 109 G C 1.517 176.322 174.900 -0.158 0.000 1.150 109 G CA 0.753 45.733 45.100 -0.201 0.000 0.776 109 G HN 0.453 nan 8.290 nan 0.000 0.542 110 E N -0.205 119.928 120.200 -0.111 0.000 2.049 110 E HA -0.241 4.103 4.350 -0.010 0.000 0.198 110 E C 2.471 179.022 176.600 -0.082 0.000 1.007 110 E CA 1.441 57.798 56.400 -0.072 0.000 0.809 110 E CB -0.111 29.562 29.700 -0.044 0.000 0.749 110 E HN 0.430 nan 8.360 nan 0.000 0.450 111 Q N 1.044 120.773 119.800 -0.119 0.000 2.224 111 Q HA -0.151 4.183 4.340 -0.010 0.000 0.203 111 Q C 1.566 177.479 176.000 -0.144 0.000 0.970 111 Q CA 1.342 57.080 55.803 -0.109 0.000 0.865 111 Q CB 0.092 28.777 28.738 -0.089 0.000 0.922 111 Q HN 0.269 nan 8.270 nan 0.000 0.445 112 E N -0.661 119.385 120.200 -0.256 0.000 2.110 112 E HA -0.143 4.202 4.350 -0.010 0.000 0.193 112 E C 1.471 178.043 176.600 -0.046 0.000 0.988 112 E CA 0.878 57.166 56.400 -0.187 0.000 0.804 112 E CB 0.028 29.591 29.700 -0.228 0.000 0.745 112 E HN 0.333 nan 8.360 nan 0.000 0.458 113 L N 0.383 121.597 121.223 -0.014 0.000 2.341 113 L HA -0.046 4.289 4.340 -0.010 0.000 0.214 113 L C 2.259 179.170 176.870 0.068 0.000 1.115 113 L CA 0.592 55.489 54.840 0.094 0.000 0.820 113 L CB -0.290 41.845 42.059 0.127 0.000 0.944 113 L HN 0.090 nan 8.230 nan 0.000 0.452 114 V N 0.558 120.473 119.914 0.001 0.000 2.244 114 V HA -0.270 3.845 4.120 -0.010 0.000 0.244 114 V C 2.263 178.331 176.094 -0.044 0.000 1.042 114 V CA 1.653 63.938 62.300 -0.024 0.000 1.006 114 V CB -0.558 31.250 31.823 -0.025 0.000 0.641 114 V HN 0.453 nan 8.190 nan 0.000 0.446 115 N N 0.235 118.920 118.700 -0.025 0.000 2.060 115 N HA -0.209 4.526 4.740 -0.010 0.000 0.195 115 N C 2.091 177.592 175.510 -0.014 0.000 1.028 115 N CA 1.977 55.022 53.050 -0.008 0.000 0.861 115 N CB -0.791 37.709 38.487 0.022 0.000 1.029 115 N HN 0.450 nan 8.380 nan 0.000 0.428 116 S N -0.298 115.396 115.700 -0.010 0.000 2.382 116 S HA -0.057 4.407 4.470 -0.010 0.000 0.228 116 S C 2.008 176.517 174.600 -0.151 0.000 1.027 116 S CA 1.517 59.730 58.200 0.023 0.000 0.991 116 S CB -0.710 62.586 63.200 0.161 0.000 0.823 116 S HN 0.501 nan 8.310 nan 0.000 0.469 117 G N 1.598 110.091 108.800 -0.511 0.000 2.418 117 G HA2 -0.112 3.842 3.960 -0.010 0.000 0.217 117 G HA3 -0.112 3.842 3.960 -0.010 0.000 0.217 117 G C 1.398 176.190 174.900 -0.179 0.000 1.158 117 G CA 0.934 45.484 45.100 -0.917 0.000 0.771 117 G HN 0.577 nan 8.290 nan 0.000 0.545 118 I N 0.560 121.075 120.570 -0.092 0.000 2.118 118 I HA -0.227 3.937 4.170 -0.010 0.000 0.241 118 I C 2.686 178.826 176.117 0.039 0.000 1.070 118 I CA 1.834 63.120 61.300 -0.024 0.000 1.327 118 I CB -0.273 37.708 38.000 -0.032 0.000 1.034 118 I HN 0.164 nan 8.210 nan 0.000 0.405 119 K N 0.747 121.177 120.400 0.048 0.000 2.057 119 K HA -0.236 4.078 4.320 -0.010 0.000 0.207 119 K C 2.193 178.864 176.600 0.117 0.000 1.049 119 K CA 1.667 58.003 56.287 0.082 0.000 0.931 119 K CB -0.262 32.308 32.500 0.116 0.000 0.714 119 K HN 0.176 nan 8.250 nan 0.000 0.440 120 F N 0.241 120.224 119.950 0.055 0.000 2.146 120 F HA -0.164 4.357 4.527 -0.010 0.000 0.298 120 F C 1.999 177.871 175.800 0.120 0.000 1.096 120 F CA 1.268 59.344 58.000 0.127 0.000 1.275 120 F CB -0.494 38.723 39.000 0.362 0.000 1.008 120 F HN 0.116 nan 8.300 nan 0.000 0.480 121 Y N 1.437 121.793 120.300 0.093 0.000 2.081 121 Y HA -0.338 4.206 4.550 -0.011 0.000 0.280 121 Y C 2.513 178.245 175.900 -0.280 0.000 1.163 121 Y CA 2.507 60.457 58.100 -0.249 0.000 1.135 121 Y CB -0.699 37.422 38.460 -0.566 0.000 0.970 121 Y HN 0.213 nan 8.280 nan 0.000 0.498 122 Q N -0.372 119.377 119.800 -0.085 0.000 2.050 122 Q HA -0.233 4.101 4.340 -0.010 0.000 0.202 122 Q C 2.449 178.258 176.000 -0.318 0.000 0.980 122 Q CA 1.672 57.389 55.803 -0.145 0.000 0.840 122 Q CB -0.381 28.325 28.738 -0.054 0.000 0.898 122 Q HN 0.466 nan 8.270 nan 0.000 0.424 123 R N 0.088 120.333 120.500 -0.425 0.000 2.091 123 R HA -0.167 4.167 4.340 -0.010 0.000 0.238 123 R C 0.590 176.366 176.300 -0.872 0.000 1.136 123 R CA 1.396 57.087 56.100 -0.682 0.000 0.959 123 R CB 0.086 29.822 30.300 -0.939 0.000 0.856 123 R HN 0.262 nan 8.270 nan 0.000 0.437 124 Y N 0.225 120.223 120.300 -0.503 0.000 2.681 124 Y HA 0.195 4.741 4.550 -0.007 0.000 0.267 124 Y C 1.320 176.919 175.900 -0.501 0.000 1.166 124 Y CA -0.616 57.184 58.100 -0.501 0.000 1.209 124 Y CB 0.277 38.330 38.460 -0.679 0.000 1.161 124 Y HN 0.093 nan 8.280 nan 0.000 0.534 125 E N 1.041 120.968 120.200 -0.455 0.000 2.208 125 E HA -0.274 4.070 4.350 -0.010 0.000 0.202 125 E C 2.039 178.453 176.600 -0.309 0.000 1.014 125 E CA 1.865 57.953 56.400 -0.520 0.000 0.819 125 E CB 0.109 29.594 29.700 -0.359 0.000 0.735 125 E HN 0.500 nan 8.360 nan 0.000 0.469 126 S N -0.913 114.669 115.700 -0.196 0.000 2.515 126 S HA -0.034 4.431 4.470 -0.010 0.000 0.231 126 S C 1.945 176.480 174.600 -0.107 0.000 0.987 126 S CA 0.602 58.728 58.200 -0.124 0.000 0.936 126 S CB -0.105 63.044 63.200 -0.084 0.000 0.766 126 S HN 0.303 nan 8.310 nan 0.000 0.528 127 L N 0.781 121.923 121.223 -0.135 0.000 2.577 127 L HA 0.168 4.502 4.340 -0.010 0.000 0.225 127 L C 2.681 179.478 176.870 -0.121 0.000 1.053 127 L CA 0.790 55.566 54.840 -0.107 0.000 0.866 127 L CB -0.725 41.275 42.059 -0.099 0.000 1.132 127 L HN 0.386 nan 8.230 nan 0.000 0.486 128 T N -1.630 112.774 114.554 -0.250 0.000 3.035 128 T HA -0.131 4.213 4.350 -0.010 0.000 0.268 128 T C 1.888 176.488 174.700 -0.165 0.000 1.109 128 T CA 0.631 62.581 62.100 -0.249 0.000 1.119 128 T CB -0.350 68.068 68.868 -0.749 0.000 0.900 128 T HN 0.381 nan 8.240 nan 0.000 0.503 129 R N 2.591 122.984 120.500 -0.179 0.000 2.152 129 R HA -0.067 4.267 4.340 -0.010 0.000 0.232 129 R C 1.245 177.575 176.300 0.049 0.000 1.117 129 R CA 1.821 57.921 56.100 0.001 0.000 0.981 129 R CB -0.601 29.686 30.300 -0.022 0.000 0.870 129 R HN 0.633 nan 8.270 nan 0.000 0.451 130 N N -0.085 118.632 118.700 0.028 0.000 2.116 130 N HA 0.180 4.915 4.740 -0.010 0.000 0.230 130 N C -0.427 175.111 175.510 0.047 0.000 1.326 130 N CA -0.343 52.732 53.050 0.041 0.000 0.867 130 N CB 0.392 38.888 38.487 0.016 0.000 1.174 130 N HN 0.171 nan 8.380 nan 0.000 0.506 131 I N 1.235 121.842 120.570 0.061 0.000 2.389 131 I HA 0.331 4.496 4.170 -0.010 0.000 0.288 131 I C -0.565 175.624 176.117 0.120 0.000 0.999 131 I CA -1.182 60.150 61.300 0.052 0.000 1.129 131 I CB 2.456 40.455 38.000 -0.002 0.000 1.288 131 I HN -0.253 nan 8.210 nan 0.000 0.444 132 V N 8.477 128.446 119.914 0.091 0.000 2.408 132 V HA 0.204 4.318 4.120 -0.010 0.000 0.267 132 V C -1.975 174.125 176.094 0.010 0.000 1.047 132 V CA -1.518 60.841 62.300 0.099 0.000 0.937 132 V CB 0.331 32.200 31.823 0.077 0.000 0.999 132 V HN 0.569 nan 8.190 nan 0.000 0.472 133 P HA 0.012 nan 4.420 nan 0.000 0.265 133 P C -0.643 176.600 177.300 -0.096 0.000 1.187 133 P CA 0.005 63.042 63.100 -0.105 0.000 0.766 133 P CB 0.263 31.881 31.700 -0.136 0.000 0.820 134 F N 4.145 123.918 119.950 -0.294 0.000 2.410 134 F HA 0.466 4.987 4.527 -0.010 0.000 0.348 134 F C -0.276 175.481 175.800 -0.071 0.000 1.106 134 F CA -0.298 57.595 58.000 -0.179 0.000 1.163 134 F CB 0.295 39.174 39.000 -0.202 0.000 1.129 134 F HN 0.121 nan 8.300 nan 0.000 0.516 135 I N 7.106 127.249 120.570 -0.712 0.000 2.466 135 I HA 0.448 4.612 4.170 -0.010 0.000 0.289 135 I C -0.626 175.259 176.117 -0.386 0.000 1.026 135 I CA -0.825 60.247 61.300 -0.380 0.000 1.078 135 I CB 1.957 39.816 38.000 -0.236 0.000 1.249 135 I HN 0.570 nan 8.210 nan 0.000 0.429 136 R N 3.308 123.740 120.500 -0.112 0.000 2.778 136 R HA 0.733 5.068 4.340 -0.010 0.000 0.277 136 R C -0.817 175.542 176.300 0.098 0.000 0.977 136 R CA -0.793 55.300 56.100 -0.012 0.000 0.950 136 R CB 2.432 32.787 30.300 0.092 0.000 1.165 136 R HN 0.601 nan 8.270 nan 0.000 0.474 137 S N 0.395 116.138 115.700 0.073 0.000 2.540 137 S HA 0.260 4.724 4.470 -0.010 0.000 0.275 137 S C -0.832 173.815 174.600 0.077 0.000 1.123 137 S CA -0.594 57.666 58.200 0.101 0.000 0.907 137 S CB 1.871 65.088 63.200 0.028 0.000 1.081 137 S HN 0.521 nan 8.310 nan 0.000 0.476 138 S N 2.541 118.291 115.700 0.084 0.000 2.572 138 S HA 0.462 4.926 4.470 -0.010 0.000 0.279 138 S C 0.757 175.408 174.600 0.085 0.000 1.341 138 S CA 0.097 58.355 58.200 0.098 0.000 1.043 138 S CB 0.120 63.398 63.200 0.130 0.000 0.887 138 S HN 1.052 nan 8.310 nan 0.000 0.516 139 G N 2.475 111.336 108.800 0.103 0.000 2.741 139 G HA2 0.430 4.384 3.960 -0.010 0.000 0.301 139 G HA3 0.430 4.384 3.960 -0.010 0.000 0.301 139 G C -0.326 174.639 174.900 0.109 0.000 0.834 139 G CA -0.232 44.918 45.100 0.083 0.000 1.683 139 G HN 0.680 nan 8.290 nan 0.000 0.506 140 S N 1.239 116.995 115.700 0.093 0.000 2.546 140 S HA 0.436 4.900 4.470 -0.010 0.000 0.272 140 S C 1.332 175.958 174.600 0.044 0.000 1.140 140 S CA -0.260 58.006 58.200 0.111 0.000 0.920 140 S CB 1.554 64.892 63.200 0.229 0.000 1.083 140 S HN 0.273 nan 8.310 nan 0.000 0.476 141 S N 3.630 119.350 115.700 0.034 0.000 2.372 141 S HA -0.222 4.242 4.470 -0.010 0.000 0.227 141 S C 1.936 176.524 174.600 -0.021 0.000 1.044 141 S CA 2.023 60.226 58.200 0.005 0.000 1.050 141 S CB -0.470 62.737 63.200 0.011 0.000 0.901 141 S HN 0.876 nan 8.310 nan 0.000 0.447 142 R N 0.828 121.305 120.500 -0.038 0.000 2.189 142 R HA 0.092 4.426 4.340 -0.010 0.000 0.218 142 R C 1.754 178.018 176.300 -0.061 0.000 1.074 142 R CA 0.870 56.915 56.100 -0.091 0.000 0.991 142 R CB -0.551 29.620 30.300 -0.215 0.000 0.883 142 R HN 0.274 nan 8.270 nan 0.000 0.457 143 V N 1.541 121.425 119.914 -0.051 0.000 2.331 143 V HA -0.121 3.993 4.120 -0.010 0.000 0.242 143 V C 2.388 178.443 176.094 -0.064 0.000 1.034 143 V CA 1.313 63.601 62.300 -0.020 0.000 1.027 143 V CB -0.351 31.413 31.823 -0.098 0.000 0.667 143 V HN 0.192 nan 8.190 nan 0.000 0.457 144 I N 1.005 121.531 120.570 -0.074 0.000 2.091 144 I HA -0.327 3.837 4.170 -0.010 0.000 0.239 144 I C 2.718 178.747 176.117 -0.148 0.000 1.061 144 I CA 1.936 63.168 61.300 -0.113 0.000 1.317 144 I CB -0.657 37.305 38.000 -0.063 0.000 1.031 144 I HN 0.296 nan 8.210 nan 0.000 0.401 145 A N -0.197 122.564 122.820 -0.097 0.000 1.986 145 A HA -0.226 4.089 4.320 -0.010 0.000 0.220 145 A C 2.455 179.964 177.584 -0.124 0.000 1.171 145 A CA 2.395 54.377 52.037 -0.091 0.000 0.640 145 A CB -0.707 18.261 19.000 -0.054 0.000 0.811 145 A HN 0.447 nan 8.150 nan 0.000 0.451 146 S N -0.557 115.063 115.700 -0.134 0.000 2.345 146 S HA 0.017 4.481 4.470 -0.010 0.000 0.219 146 S C 2.179 176.507 174.600 -0.453 0.000 1.031 146 S CA 0.916 59.031 58.200 -0.142 0.000 0.984 146 S CB -0.873 62.337 63.200 0.016 0.000 0.874 146 S HN 0.784 nan 8.310 nan 0.000 0.451 147 G N 2.209 110.482 108.800 -0.879 0.000 2.624 147 G HA2 -0.329 3.625 3.960 -0.010 0.000 0.221 147 G HA3 -0.329 3.625 3.960 -0.010 0.000 0.221 147 G C 1.369 175.894 174.900 -0.624 0.000 1.169 147 G CA 1.395 45.628 45.100 -1.446 0.000 0.771 147 G HN 0.467 nan 8.290 nan 0.000 0.598 148 K N 0.095 120.293 120.400 -0.336 0.000 2.097 148 K HA 0.004 4.318 4.320 -0.010 0.000 0.205 148 K C 2.599 179.146 176.600 -0.088 0.000 1.050 148 K CA 0.943 57.129 56.287 -0.168 0.000 0.938 148 K CB -0.054 32.374 32.500 -0.119 0.000 0.718 148 K HN 0.114 nan 8.250 nan 0.000 0.442 149 K N 0.319 120.672 120.400 -0.079 0.000 2.148 149 K HA -0.122 4.192 4.320 -0.010 0.000 0.204 149 K C 1.971 178.600 176.600 0.049 0.000 1.050 149 K CA 1.002 57.279 56.287 -0.017 0.000 0.942 149 K CB -0.255 32.235 32.500 -0.017 0.000 0.724 149 K HN 0.142 nan 8.250 nan 0.000 0.446 150 F N 1.858 121.737 119.950 -0.118 0.000 2.146 150 F HA -0.095 4.426 4.527 -0.009 0.000 0.298 150 F C 2.027 177.849 175.800 0.037 0.000 1.096 150 F CA 1.005 59.006 58.000 0.002 0.000 1.275 150 F CB -0.242 38.793 39.000 0.059 0.000 1.008 150 F HN -0.159 nan 8.300 nan 0.000 0.480 151 I N 0.340 121.056 120.570 0.243 0.000 2.226 151 I HA -0.288 3.876 4.170 -0.010 0.000 0.245 151 I C 2.469 178.657 176.117 0.119 0.000 1.100 151 I CA 1.648 63.038 61.300 0.150 0.000 1.374 151 I CB -0.595 37.424 38.000 0.032 0.000 1.057 151 I HN 0.239 nan 8.210 nan 0.000 0.413 152 E N 0.684 120.917 120.200 0.055 0.000 2.065 152 E HA -0.257 4.087 4.350 -0.010 0.000 0.201 152 E C 2.216 178.830 176.600 0.024 0.000 1.016 152 E CA 1.618 58.035 56.400 0.030 0.000 0.818 152 E CB -0.272 29.430 29.700 0.003 0.000 0.749 152 E HN 0.585 nan 8.360 nan 0.000 0.453 153 G N -0.212 108.592 108.800 0.006 0.000 2.408 153 G HA2 -0.237 3.717 3.960 -0.010 0.000 0.215 153 G HA3 -0.237 3.717 3.960 -0.010 0.000 0.215 153 G C 1.307 176.188 174.900 -0.031 0.000 1.156 153 G CA 0.315 45.394 45.100 -0.035 0.000 0.793 153 G HN 0.292 nan 8.290 nan 0.000 0.535 154 F N 2.074 121.924 119.950 -0.166 0.000 2.069 154 F HA -0.120 4.402 4.527 -0.009 0.000 0.298 154 F C 3.184 178.885 175.800 -0.166 0.000 1.113 154 F CA 2.858 60.798 58.000 -0.099 0.000 1.214 154 F CB -0.517 38.495 39.000 0.021 0.000 0.978 154 F HN 0.288 nan 8.300 nan 0.000 0.474 155 Q N -0.054 119.873 119.800 0.211 0.000 2.084 155 Q HA -0.159 4.176 4.340 -0.010 0.000 0.202 155 Q C 2.294 178.214 176.000 -0.133 0.000 0.978 155 Q CA 2.144 57.982 55.803 0.059 0.000 0.844 155 Q CB -1.542 27.264 28.738 0.114 0.000 0.898 155 Q HN 0.542 nan 8.270 nan 0.000 0.426 156 S N 0.370 116.001 115.700 -0.115 0.000 2.387 156 S HA -0.174 4.290 4.470 -0.010 0.000 0.230 156 S C 2.200 176.649 174.600 -0.251 0.000 1.035 156 S CA 1.818 59.932 58.200 -0.145 0.000 1.014 156 S CB -0.409 62.728 63.200 -0.104 0.000 0.836 156 S HN 0.842 nan 8.310 nan 0.000 0.466 157 T N 1.349 115.662 114.554 -0.402 0.000 2.851 157 T HA 0.026 4.370 4.350 -0.010 0.000 0.262 157 T C 1.790 175.959 174.700 -0.884 0.000 1.043 157 T CA 0.833 62.591 62.100 -0.570 0.000 1.140 157 T CB -0.145 68.376 68.868 -0.579 0.000 0.872 157 T HN 0.333 nan 8.240 nan 0.000 0.446 158 K N 0.954 120.570 120.400 -1.307 0.000 2.074 158 K HA -0.074 4.240 4.320 -0.010 0.000 0.209 158 K C 2.208 178.589 176.600 -0.366 0.000 1.048 158 K CA 1.175 56.891 56.287 -0.952 0.000 0.926 158 K CB -0.389 31.771 32.500 -0.568 0.000 0.713 158 K HN 0.280 nan 8.250 nan 0.000 0.444 159 L N 0.591 121.652 121.223 -0.271 0.000 2.127 159 L HA -0.193 4.142 4.340 -0.010 0.000 0.211 159 L C 1.894 178.687 176.870 -0.128 0.000 1.089 159 L CA 1.368 56.119 54.840 -0.148 0.000 0.757 159 L CB -0.138 41.853 42.059 -0.113 0.000 0.899 159 L HN 0.168 nan 8.230 nan 0.000 0.434 160 K N -0.866 119.436 120.400 -0.163 0.000 2.404 160 K HA 0.008 4.322 4.320 -0.010 0.000 0.194 160 K C -0.018 176.526 176.600 -0.092 0.000 1.023 160 K CA -0.086 56.132 56.287 -0.114 0.000 1.094 160 K CB 0.056 32.490 32.500 -0.111 0.000 0.841 160 K HN 0.082 nan 8.250 nan 0.000 0.523 161 D N 1.619 121.960 120.400 -0.099 0.000 2.317 161 D HA 0.070 4.705 4.640 -0.010 0.000 0.234 161 D C -1.491 174.798 176.300 -0.019 0.000 1.112 161 D CA -2.482 51.497 54.000 -0.035 0.000 0.840 161 D CB 1.570 42.389 40.800 0.033 0.000 1.078 161 D HN -0.121 nan 8.370 nan 0.000 0.486 162 P HA -0.072 nan 4.420 nan 0.000 0.223 162 P C 0.794 178.090 177.300 -0.006 0.000 1.151 162 P CA 0.650 63.742 63.100 -0.013 0.000 0.787 162 P CB 0.448 32.139 31.700 -0.015 0.000 0.788 163 R N -0.407 120.094 120.500 0.001 0.000 2.297 163 R HA 0.295 4.629 4.340 -0.010 0.000 0.197 163 R C 0.999 177.307 176.300 0.013 0.000 0.943 163 R CA -0.117 55.984 56.100 0.002 0.000 1.038 163 R CB -0.028 30.268 30.300 -0.007 0.000 0.957 163 R HN 0.103 nan 8.270 nan 0.000 0.484 164 A N 1.743 124.580 122.820 0.028 0.000 2.440 164 A HA 0.011 4.326 4.320 -0.010 0.000 0.251 164 A C -0.165 177.435 177.584 0.026 0.000 1.089 164 A CA -0.184 51.881 52.037 0.047 0.000 0.779 164 A CB 0.295 19.328 19.000 0.054 0.000 1.022 164 A HN 0.239 nan 8.150 nan 0.000 0.492 165 Q N 3.708 123.527 119.800 0.031 0.000 2.324 165 Q HA 0.255 4.589 4.340 -0.010 0.000 0.257 165 Q C -2.142 173.874 176.000 0.027 0.000 1.080 165 Q CA -1.741 54.076 55.803 0.023 0.000 0.907 165 Q CB 0.532 29.284 28.738 0.022 0.000 1.274 165 Q HN 0.563 nan 8.270 nan 0.000 0.434 166 P HA 0.090 nan 4.420 nan 0.000 0.274 166 P C 0.110 177.419 177.300 0.016 0.000 1.256 166 P CA 0.419 63.526 63.100 0.012 0.000 0.795 166 P CB 0.535 32.237 31.700 0.002 0.000 1.038 167 G N -0.035 108.774 108.800 0.015 0.000 2.390 167 G HA2 -0.258 3.696 3.960 -0.010 0.000 0.299 167 G HA3 -0.258 3.696 3.960 -0.010 0.000 0.299 167 G C 0.166 175.081 174.900 0.025 0.000 1.002 167 G CA 0.124 45.234 45.100 0.017 0.000 0.979 167 G HN 0.643 nan 8.290 nan 0.000 0.513 168 Q N -0.100 119.722 119.800 0.037 0.000 2.317 168 Q HA 0.499 4.833 4.340 -0.010 0.000 0.229 168 Q C 1.172 177.199 176.000 0.046 0.000 0.984 168 Q CA 0.055 55.885 55.803 0.045 0.000 0.911 168 Q CB 0.867 29.643 28.738 0.063 0.000 1.217 168 Q HN 0.629 nan 8.270 nan 0.000 0.501 169 S N 0.296 116.022 115.700 0.044 0.000 2.566 169 S HA 0.095 4.559 4.470 -0.010 0.000 0.280 169 S C 0.047 174.678 174.600 0.053 0.000 1.343 169 S CA -0.721 57.503 58.200 0.040 0.000 1.036 169 S CB 0.639 63.859 63.200 0.034 0.000 0.866 169 S HN 0.462 nan 8.310 nan 0.000 0.526 170 S N 3.274 118.999 115.700 0.043 0.000 2.572 170 S HA 0.283 4.747 4.470 -0.010 0.000 0.279 170 S C -2.128 172.496 174.600 0.040 0.000 1.341 170 S CA -0.705 57.525 58.200 0.050 0.000 1.043 170 S CB -0.356 62.861 63.200 0.029 0.000 0.887 170 S HN 0.637 nan 8.310 nan 0.000 0.516 171 P HA 0.276 nan 4.420 nan 0.000 0.271 171 P C -0.527 176.743 177.300 -0.050 0.000 1.216 171 P CA -0.345 62.738 63.100 -0.029 0.000 0.776 171 P CB 0.371 32.007 31.700 -0.107 0.000 0.881 172 K N 0.981 121.327 120.400 -0.090 0.000 2.499 172 K HA 0.535 4.850 4.320 -0.010 0.000 0.277 172 K C -0.846 175.660 176.600 -0.157 0.000 1.025 172 K CA -1.059 55.168 56.287 -0.099 0.000 0.900 172 K CB 0.961 33.420 32.500 -0.068 0.000 1.494 172 K HN 0.115 nan 8.250 nan 0.000 0.442 173 I N 2.802 123.281 120.570 -0.153 0.000 2.389 173 I HA -0.039 4.125 4.170 -0.010 0.000 0.295 173 I C 0.449 176.457 176.117 -0.183 0.000 1.117 173 I CA -0.091 61.102 61.300 -0.177 0.000 1.317 173 I CB 0.232 38.143 38.000 -0.148 0.000 1.431 173 I HN 0.606 nan 8.210 nan 0.000 0.521 174 D N 4.962 125.175 120.400 -0.312 0.000 2.144 174 D HA -0.036 4.598 4.640 -0.010 0.000 0.200 174 D C 0.361 176.574 176.300 -0.145 0.000 0.978 174 D CA 1.442 55.264 54.000 -0.296 0.000 0.833 174 D CB 0.502 40.857 40.800 -0.741 0.000 0.961 174 D HN 0.232 nan 8.370 nan 0.000 0.470 175 V N 1.595 121.421 119.914 -0.147 0.000 2.569 175 V HA 0.182 4.296 4.120 -0.010 0.000 0.301 175 V C -0.184 175.909 176.094 -0.002 0.000 1.044 175 V CA -0.779 61.518 62.300 -0.005 0.000 0.874 175 V CB 2.594 34.474 31.823 0.096 0.000 1.002 175 V HN -0.253 nan 8.190 nan 0.000 0.424 176 V N 6.120 126.043 119.914 0.015 0.000 2.348 176 V HA 0.425 4.539 4.120 -0.010 0.000 0.270 176 V C 0.189 176.314 176.094 0.051 0.000 1.037 176 V CA -0.260 62.055 62.300 0.025 0.000 0.872 176 V CB 1.199 33.031 31.823 0.014 0.000 1.002 176 V HN 0.662 nan 8.190 nan 0.000 0.464 177 I N 3.618 124.229 120.570 0.069 0.000 2.395 177 I HA 0.191 4.355 4.170 -0.010 0.000 0.289 177 I C 0.932 177.097 176.117 0.080 0.000 1.023 177 I CA 0.225 61.573 61.300 0.080 0.000 1.350 177 I CB 1.409 39.467 38.000 0.096 0.000 1.409 177 I HN 0.592 nan 8.210 nan 0.000 0.507 178 S N 4.764 120.508 115.700 0.073 0.000 2.533 178 S HA 0.038 4.502 4.470 -0.010 0.000 0.282 178 S C 1.012 175.665 174.600 0.088 0.000 1.304 178 S CA -0.233 58.011 58.200 0.074 0.000 1.063 178 S CB 0.355 63.593 63.200 0.063 0.000 0.881 178 S HN 0.623 nan 8.310 nan 0.000 0.493 179 E N 2.856 123.114 120.200 0.096 0.000 2.502 179 E HA 0.130 4.474 4.350 -0.010 0.000 0.194 179 E C 0.920 177.570 176.600 0.084 0.000 1.062 179 E CA -0.090 56.372 56.400 0.102 0.000 0.867 179 E CB 0.115 29.886 29.700 0.118 0.000 0.888 179 E HN 0.741 nan 8.360 nan 0.000 0.510 180 A N 1.378 124.242 122.820 0.074 0.000 2.475 180 A HA -0.011 4.303 4.320 -0.010 0.000 0.239 180 A C 1.589 179.218 177.584 0.075 0.000 1.087 180 A CA 0.486 52.562 52.037 0.065 0.000 0.779 180 A CB 0.293 19.327 19.000 0.057 0.000 1.036 180 A HN 0.257 nan 8.150 nan 0.000 0.506 181 S N -0.079 115.663 115.700 0.070 0.000 2.428 181 S HA -0.130 4.334 4.470 -0.010 0.000 0.230 181 S C 1.605 176.260 174.600 0.093 0.000 1.014 181 S CA 1.254 59.503 58.200 0.081 0.000 0.957 181 S CB -0.585 62.656 63.200 0.068 0.000 0.784 181 S HN 1.288 nan 8.310 nan 0.000 0.499 182 S N 0.878 116.626 115.700 0.080 0.000 2.527 182 S HA 0.189 4.653 4.470 -0.010 0.000 0.222 182 S C 0.849 175.501 174.600 0.087 0.000 0.985 182 S CA 0.041 58.291 58.200 0.082 0.000 0.921 182 S CB -0.438 62.800 63.200 0.063 0.000 0.772 182 S HN 0.376 nan 8.310 nan 0.000 0.529 183 S N 2.937 118.687 115.700 0.084 0.000 2.498 183 S HA 0.196 4.660 4.470 -0.010 0.000 0.281 183 S C -0.335 174.317 174.600 0.086 0.000 1.265 183 S CA -0.644 57.603 58.200 0.077 0.000 1.071 183 S CB -0.377 62.869 63.200 0.076 0.000 0.894 183 S HN 0.375 nan 8.310 nan 0.000 0.491 184 N N 4.900 123.634 118.700 0.057 0.000 2.406 184 N HA 0.081 4.815 4.740 -0.010 0.000 0.265 184 N C -0.490 175.032 175.510 0.019 0.000 1.203 184 N CA 0.289 53.354 53.050 0.025 0.000 0.945 184 N CB -0.180 38.273 38.487 -0.056 0.000 1.165 184 N HN 0.701 nan 8.380 nan 0.000 0.485 185 N N 0.488 119.220 118.700 0.053 0.000 2.569 185 N HA 0.084 4.819 4.740 -0.010 0.000 0.254 185 N C 0.840 176.395 175.510 0.075 0.000 1.004 185 N CA -0.386 52.708 53.050 0.073 0.000 0.904 185 N CB 0.684 39.234 38.487 0.105 0.000 1.165 185 N HN 0.341 nan 8.380 nan 0.000 0.513 186 T N 0.869 115.465 114.554 0.069 0.000 3.007 186 T HA -0.053 4.292 4.350 -0.010 0.000 0.270 186 T C 1.570 176.369 174.700 0.164 0.000 1.107 186 T CA 0.596 62.755 62.100 0.098 0.000 1.118 186 T CB -0.114 68.820 68.868 0.109 0.000 0.889 186 T HN 0.452 nan 8.240 nan 0.000 0.506 187 L N 0.142 121.454 121.223 0.149 0.000 2.270 187 L HA 0.294 4.628 4.340 -0.010 0.000 0.210 187 L C 0.607 177.524 176.870 0.079 0.000 1.104 187 L CA 0.782 55.676 54.840 0.090 0.000 0.804 187 L CB -0.035 42.085 42.059 0.102 0.000 0.937 187 L HN 0.295 nan 8.230 nan 0.000 0.450 188 D N -0.834 119.639 120.400 0.122 0.000 2.634 188 D HA 0.198 4.832 4.640 -0.010 0.000 0.236 188 D C -2.668 173.719 176.300 0.145 0.000 1.323 188 D CA -0.988 53.095 54.000 0.139 0.000 0.884 188 D CB 1.186 42.111 40.800 0.208 0.000 1.496 188 D HN -0.188 nan 8.370 nan 0.000 0.525 189 P HA 0.339 nan 4.420 nan 0.000 0.275 189 P C 0.657 178.087 177.300 0.218 0.000 1.227 189 P CA -0.255 62.961 63.100 0.192 0.000 0.781 189 P CB 1.442 33.285 31.700 0.237 0.000 0.906 190 G N 0.409 109.336 108.800 0.212 0.000 3.695 190 G HA2 0.063 4.017 3.960 -0.010 0.000 0.277 190 G HA3 0.063 4.017 3.960 -0.010 0.000 0.277 190 G C 0.612 175.628 174.900 0.192 0.000 1.001 190 G CA -0.032 45.184 45.100 0.192 0.000 0.837 190 G HN 0.517 nan 8.290 nan 0.000 0.492 191 T N -3.539 111.164 114.554 0.249 0.000 3.054 191 T HA 0.121 4.465 4.350 -0.010 0.000 0.255 191 T C 0.994 175.791 174.700 0.160 0.000 1.035 191 T CA -0.291 61.967 62.100 0.263 0.000 0.941 191 T CB -0.006 69.085 68.868 0.373 0.000 1.026 191 T HN 0.077 nan 8.240 nan 0.000 0.533 192 c N 4.035 122.610 118.600 -0.042 0.000 2.311 192 c HA 0.352 4.916 4.570 -0.010 0.000 0.357 192 c C 2.098 176.029 174.090 -0.264 0.000 1.086 192 c CA -0.164 55.868 56.329 -0.495 0.000 1.486 192 c CB -1.940 40.218 42.510 -0.587 0.000 1.974 192 c HN 0.636 nan 8.230 nan 0.000 0.508 193 T N 3.249 117.641 114.554 -0.270 0.000 2.684 193 T HA -0.169 4.175 4.350 -0.010 0.000 0.267 193 T C 1.912 176.534 174.700 -0.130 0.000 1.036 193 T CA 1.902 63.946 62.100 -0.093 0.000 1.148 193 T CB -0.098 68.787 68.868 0.028 0.000 0.863 193 T HN 0.622 nan 8.240 nan 0.000 0.436 194 V N 1.088 120.871 119.914 -0.218 0.000 2.343 194 V HA -0.122 3.993 4.120 -0.010 0.000 0.247 194 V C 2.011 178.031 176.094 -0.123 0.000 1.051 194 V CA 1.726 63.928 62.300 -0.162 0.000 1.036 194 V CB -0.759 30.952 31.823 -0.187 0.000 0.654 194 V HN 0.483 nan 8.190 nan 0.000 0.451 195 F N 1.281 121.082 119.950 -0.248 0.000 2.186 195 F HA -0.127 4.395 4.527 -0.010 0.000 0.299 195 F C 2.424 178.137 175.800 -0.144 0.000 1.090 195 F CA 1.630 59.512 58.000 -0.196 0.000 1.307 195 F CB -0.184 38.692 39.000 -0.205 0.000 1.019 195 F HN 0.126 nan 8.300 nan 0.000 0.489 196 E N 0.282 120.383 120.200 -0.166 0.000 2.209 196 E HA -0.204 4.140 4.350 -0.010 0.000 0.196 196 E C 1.574 178.022 176.600 -0.253 0.000 0.993 196 E CA 1.342 57.614 56.400 -0.214 0.000 0.819 196 E CB -0.477 29.208 29.700 -0.025 0.000 0.745 196 E HN 0.526 nan 8.360 nan 0.000 0.477 197 D N 0.387 120.664 120.400 -0.206 0.000 2.323 197 D HA -0.021 4.613 4.640 -0.010 0.000 0.209 197 D C 0.749 176.933 176.300 -0.193 0.000 0.973 197 D CA 0.174 54.076 54.000 -0.162 0.000 0.874 197 D CB -0.043 40.694 40.800 -0.106 0.000 0.930 197 D HN -0.087 nan 8.370 nan 0.000 0.521 198 S N 0.208 115.739 115.700 -0.282 0.000 2.554 198 S HA -0.100 4.364 4.470 -0.010 0.000 0.290 198 S C 0.926 175.399 174.600 -0.212 0.000 1.309 198 S CA 0.491 58.536 58.200 -0.258 0.000 1.047 198 S CB 0.662 63.641 63.200 -0.369 0.000 0.828 198 S HN 0.118 nan 8.310 nan 0.000 0.509 199 E N 2.128 122.240 120.200 -0.147 0.000 2.641 199 E HA 0.116 4.460 4.350 -0.010 0.000 0.224 199 E C 1.144 177.688 176.600 -0.092 0.000 0.951 199 E CA -0.193 56.140 56.400 -0.111 0.000 1.102 199 E CB 0.153 29.804 29.700 -0.081 0.000 1.091 199 E HN 0.612 nan 8.360 nan 0.000 0.507 200 L N 1.256 122.421 121.223 -0.098 0.000 2.089 200 L HA -0.211 4.123 4.340 -0.010 0.000 0.213 200 L C 2.093 178.928 176.870 -0.058 0.000 1.079 200 L CA 2.338 57.132 54.840 -0.075 0.000 0.758 200 L CB -0.342 41.688 42.059 -0.049 0.000 0.891 200 L HN 0.145 nan 8.230 nan 0.000 0.433 201 A N -1.253 121.541 122.820 -0.044 0.000 1.897 201 A HA -0.161 4.154 4.320 -0.010 0.000 0.215 201 A C 1.990 179.574 177.584 -0.001 0.000 1.181 201 A CA 1.513 53.554 52.037 0.006 0.000 0.620 201 A CB -0.693 18.309 19.000 0.004 0.000 0.821 201 A HN 0.505 nan 8.150 nan 0.000 0.443 202 D N -0.237 120.150 120.400 -0.021 0.000 2.104 202 D HA -0.108 4.526 4.640 -0.010 0.000 0.194 202 D C 2.033 178.325 176.300 -0.012 0.000 0.994 202 D CA 1.916 55.911 54.000 -0.009 0.000 0.830 202 D CB -0.733 40.055 40.800 -0.020 0.000 0.959 202 D HN 0.381 nan 8.370 nan 0.000 0.452 203 T N 0.828 115.361 114.554 -0.035 0.000 2.622 203 T HA -0.126 4.218 4.350 -0.010 0.000 0.266 203 T C 2.287 176.963 174.700 -0.040 0.000 1.047 203 T CA 1.321 63.395 62.100 -0.043 0.000 1.159 203 T CB -0.535 68.293 68.868 -0.066 0.000 0.863 203 T HN -0.037 nan 8.240 nan 0.000 0.422 204 V N 1.536 121.404 119.914 -0.076 0.000 2.332 204 V HA -0.230 3.885 4.120 -0.010 0.000 0.248 204 V C 2.513 178.630 176.094 0.039 0.000 1.055 204 V CA 2.237 64.488 62.300 -0.082 0.000 1.038 204 V CB -0.731 30.972 31.823 -0.202 0.000 0.651 204 V HN 0.592 nan 8.190 nan 0.000 0.450 205 E N 0.581 120.813 120.200 0.053 0.000 2.038 205 E HA -0.266 4.079 4.350 -0.010 0.000 0.195 205 E C 2.197 178.865 176.600 0.112 0.000 1.000 205 E CA 1.768 58.230 56.400 0.103 0.000 0.803 205 E CB -0.335 29.411 29.700 0.077 0.000 0.750 205 E HN 0.543 nan 8.360 nan 0.000 0.448 206 A N 0.993 123.845 122.820 0.053 0.000 1.898 206 A HA -0.205 4.110 4.320 -0.010 0.000 0.216 206 A C 1.958 179.564 177.584 0.036 0.000 1.181 206 A CA 1.636 53.688 52.037 0.025 0.000 0.620 206 A CB -0.719 18.280 19.000 -0.001 0.000 0.819 206 A HN 0.322 nan 8.150 nan 0.000 0.442 207 N N -0.666 118.063 118.700 0.049 0.000 2.069 207 N HA -0.170 4.564 4.740 -0.010 0.000 0.191 207 N C 1.410 176.995 175.510 0.124 0.000 1.031 207 N CA 1.702 54.787 53.050 0.059 0.000 0.852 207 N CB -0.712 37.800 38.487 0.043 0.000 1.018 207 N HN 0.528 nan 8.380 nan 0.000 0.423 208 F N 1.768 121.753 119.950 0.057 0.000 2.186 208 F HA -0.126 4.396 4.527 -0.010 0.000 0.299 208 F C 2.538 178.448 175.800 0.184 0.000 1.090 208 F CA 1.618 59.706 58.000 0.146 0.000 1.307 208 F CB -0.654 38.463 39.000 0.195 0.000 1.019 208 F HN 0.130 nan 8.300 nan 0.000 0.489 209 T N -1.452 113.172 114.554 0.116 0.000 2.867 209 T HA -0.112 4.232 4.350 -0.010 0.000 0.268 209 T C 2.102 176.600 174.700 -0.337 0.000 1.057 209 T CA 0.956 62.953 62.100 -0.172 0.000 1.136 209 T CB -0.930 67.862 68.868 -0.127 0.000 0.874 209 T HN 0.224 nan 8.240 nan 0.000 0.466 210 A N 1.653 124.370 122.820 -0.172 0.000 2.125 210 A HA 0.018 4.332 4.320 -0.010 0.000 0.219 210 A C 2.599 180.085 177.584 -0.163 0.000 1.156 210 A CA 1.936 53.880 52.037 -0.155 0.000 0.671 210 A CB -1.245 17.706 19.000 -0.083 0.000 0.794 210 A HN 0.770 nan 8.150 nan 0.000 0.459 211 T N -3.849 110.587 114.554 -0.198 0.000 3.081 211 T HA 0.159 4.503 4.350 -0.010 0.000 0.255 211 T C 0.990 175.635 174.700 -0.091 0.000 1.113 211 T CA 1.109 63.116 62.100 -0.155 0.000 1.082 211 T CB -0.347 68.418 68.868 -0.173 0.000 0.939 211 T HN 0.860 nan 8.240 nan 0.000 0.506 212 F N -1.435 118.345 119.950 -0.284 0.000 2.897 212 F HA 0.521 5.043 4.527 -0.008 0.000 0.364 212 F C 1.312 177.046 175.800 -0.110 0.000 0.940 212 F CA -0.535 57.351 58.000 -0.191 0.000 1.106 212 F CB 0.101 38.969 39.000 -0.220 0.000 1.034 212 F HN -0.071 nan 8.300 nan 0.000 0.583 213 V N 2.083 121.426 119.914 -0.953 0.000 2.427 213 V HA -0.079 4.035 4.120 -0.010 0.000 0.248 213 V C -0.399 175.541 176.094 -0.257 0.000 1.051 213 V CA 2.127 64.040 62.300 -0.645 0.000 1.048 213 V CB -1.818 29.598 31.823 -0.679 0.000 0.666 213 V HN 0.156 nan 8.190 nan 0.000 0.456 214 P HA -0.155 nan 4.420 nan 0.000 0.216 214 P C 2.036 179.298 177.300 -0.062 0.000 1.157 214 P CA 2.007 65.040 63.100 -0.110 0.000 0.880 214 P CB -0.113 31.530 31.700 -0.096 0.000 0.791 215 S N -0.998 114.677 115.700 -0.042 0.000 2.383 215 S HA -0.148 4.316 4.470 -0.010 0.000 0.229 215 S C 1.867 176.477 174.600 0.016 0.000 1.030 215 S CA 1.166 59.364 58.200 -0.003 0.000 1.002 215 S CB -1.078 62.136 63.200 0.023 0.000 0.829 215 S HN 0.132 nan 8.310 nan 0.000 0.467 216 I N 0.918 121.504 120.570 0.025 0.000 2.193 216 I HA -0.133 4.032 4.170 -0.010 0.000 0.240 216 I C 2.790 178.938 176.117 0.052 0.000 1.084 216 I CA 0.918 62.263 61.300 0.076 0.000 1.365 216 I CB -0.401 37.691 38.000 0.153 0.000 1.064 216 I HN 0.170 nan 8.210 nan 0.000 0.410 217 R N 1.115 121.622 120.500 0.011 0.000 2.119 217 R HA -0.289 4.046 4.340 -0.010 0.000 0.246 217 R C 2.222 178.517 176.300 -0.008 0.000 1.146 217 R CA 2.240 58.338 56.100 -0.002 0.000 0.962 217 R CB -0.501 29.775 30.300 -0.040 0.000 0.863 217 R HN 0.476 nan 8.270 nan 0.000 0.442 218 Q N 0.032 119.823 119.800 -0.015 0.000 2.020 218 Q HA -0.196 4.138 4.340 -0.010 0.000 0.202 218 Q C 2.316 178.305 176.000 -0.018 0.000 0.982 218 Q CA 1.960 57.751 55.803 -0.020 0.000 0.838 218 Q CB -0.163 28.564 28.738 -0.019 0.000 0.899 218 Q HN 0.266 nan 8.270 nan 0.000 0.423 219 R N -0.027 120.473 120.500 0.000 0.000 2.103 219 R HA -0.173 4.161 4.340 -0.010 0.000 0.242 219 R C 2.231 178.527 176.300 -0.006 0.000 1.142 219 R CA 1.584 57.688 56.100 0.006 0.000 0.960 219 R CB -0.297 30.022 30.300 0.031 0.000 0.858 219 R HN 0.344 nan 8.270 nan 0.000 0.439 220 L N 0.119 121.347 121.223 0.008 0.000 2.093 220 L HA -0.128 4.206 4.340 -0.010 0.000 0.208 220 L C 2.264 179.073 176.870 -0.101 0.000 1.085 220 L CA 1.402 56.236 54.840 -0.011 0.000 0.755 220 L CB -0.381 41.712 42.059 0.056 0.000 0.904 220 L HN 0.290 nan 8.230 nan 0.000 0.435 221 E N -0.087 120.069 120.200 -0.074 0.000 2.107 221 E HA -0.165 4.179 4.350 -0.010 0.000 0.191 221 E C 1.927 178.452 176.600 -0.126 0.000 0.982 221 E CA 0.578 56.920 56.400 -0.097 0.000 0.809 221 E CB -0.062 29.599 29.700 -0.065 0.000 0.756 221 E HN 0.434 nan 8.360 nan 0.000 0.459 222 N N 1.035 119.671 118.700 -0.106 0.000 2.094 222 N HA -0.170 4.564 4.740 -0.010 0.000 0.191 222 N C 1.191 176.596 175.510 -0.174 0.000 1.023 222 N CA 1.351 54.334 53.050 -0.111 0.000 0.857 222 N CB -0.030 38.414 38.487 -0.072 0.000 1.013 222 N HN 0.171 nan 8.380 nan 0.000 0.426 223 D N 0.256 120.502 120.400 -0.256 0.000 2.240 223 D HA 0.074 4.709 4.640 -0.010 0.000 0.206 223 D C 0.446 176.398 176.300 -0.579 0.000 0.963 223 D CA 0.430 54.173 54.000 -0.429 0.000 0.863 223 D CB 0.265 40.696 40.800 -0.615 0.000 0.973 223 D HN 0.176 nan 8.370 nan 0.000 0.501 224 L N 1.305 122.210 121.223 -0.529 0.000 2.494 224 L HA 0.214 4.548 4.340 -0.010 0.000 0.251 224 L C 0.007 176.676 176.870 -0.336 0.000 1.119 224 L CA -0.297 54.240 54.840 -0.505 0.000 1.026 224 L CB 1.006 42.786 42.059 -0.465 0.000 1.370 224 L HN -0.315 nan 8.230 nan 0.000 0.426 225 S N 1.558 117.081 115.700 -0.296 0.000 2.546 225 S HA 0.276 4.741 4.470 -0.010 0.000 0.290 225 S C 1.154 175.641 174.600 -0.189 0.000 1.262 225 S CA 0.942 59.019 58.200 -0.205 0.000 1.083 225 S CB 0.562 63.658 63.200 -0.172 0.000 0.859 225 S HN 0.953 nan 8.310 nan 0.000 0.495 226 G N 2.281 110.999 108.800 -0.137 0.000 2.211 226 G HA2 -0.194 3.760 3.960 -0.010 0.000 0.201 226 G HA3 -0.194 3.760 3.960 -0.010 0.000 0.201 226 G C -0.034 174.812 174.900 -0.090 0.000 0.997 226 G CA -0.214 44.823 45.100 -0.105 0.000 0.652 226 G HN 0.693 nan 8.290 nan 0.000 0.500 227 V N 1.563 121.411 119.914 -0.109 0.000 2.472 227 V HA 0.795 4.909 4.120 -0.010 0.000 0.290 227 V C 0.448 176.506 176.094 -0.060 0.000 1.037 227 V CA 0.455 62.707 62.300 -0.081 0.000 0.908 227 V CB 1.768 33.528 31.823 -0.105 0.000 0.985 227 V HN 0.757 nan 8.190 nan 0.000 0.454 228 T N 6.238 120.771 114.554 -0.034 0.000 2.841 228 T HA 0.724 5.069 4.350 -0.010 0.000 0.285 228 T C -1.164 173.527 174.700 -0.014 0.000 0.991 228 T CA -0.456 61.627 62.100 -0.028 0.000 0.966 228 T CB 0.757 69.609 68.868 -0.027 0.000 0.962 228 T HN 0.388 nan 8.240 nan 0.000 0.438 229 L N 4.035 125.248 121.223 -0.017 0.000 2.362 229 L HA 0.643 4.978 4.340 -0.010 0.000 0.271 229 L C 0.918 177.771 176.870 -0.029 0.000 1.002 229 L CA -1.155 53.678 54.840 -0.010 0.000 0.818 229 L CB 2.580 44.641 42.059 0.003 0.000 1.298 229 L HN 0.898 nan 8.230 nan 0.000 0.420 230 T N -3.496 111.034 114.554 -0.040 0.000 2.874 230 T HA 0.146 4.490 4.350 -0.010 0.000 0.281 230 T C 0.634 175.277 174.700 -0.096 0.000 0.994 230 T CA -0.705 61.356 62.100 -0.066 0.000 1.015 230 T CB 1.161 69.987 68.868 -0.071 0.000 1.028 230 T HN 0.501 nan 8.240 nan 0.000 0.523 231 D N 1.077 121.411 120.400 -0.110 0.000 2.133 231 D HA -0.097 4.538 4.640 -0.010 0.000 0.195 231 D C 2.162 178.351 176.300 -0.184 0.000 0.997 231 D CA 1.652 55.566 54.000 -0.143 0.000 0.840 231 D CB -0.723 39.987 40.800 -0.151 0.000 0.947 231 D HN 0.710 nan 8.370 nan 0.000 0.452 232 T N 0.887 115.311 114.554 -0.216 0.000 2.821 232 T HA -0.110 4.234 4.350 -0.010 0.000 0.267 232 T C 1.768 176.075 174.700 -0.654 0.000 1.046 232 T CA 1.017 62.899 62.100 -0.363 0.000 1.139 232 T CB -0.135 68.546 68.868 -0.311 0.000 0.871 232 T HN 0.304 nan 8.240 nan 0.000 0.454 233 E N 0.456 120.385 120.200 -0.452 0.000 2.153 233 E HA -0.076 4.269 4.350 -0.010 0.000 0.194 233 E C 2.278 178.801 176.600 -0.128 0.000 0.988 233 E CA 0.694 56.898 56.400 -0.328 0.000 0.811 233 E CB -0.176 29.489 29.700 -0.058 0.000 0.746 233 E HN 0.249 nan 8.360 nan 0.000 0.466 234 V N 1.448 121.307 119.914 -0.092 0.000 2.307 234 V HA -0.274 3.841 4.120 -0.010 0.000 0.245 234 V C 2.764 178.852 176.094 -0.010 0.000 1.045 234 V CA 2.200 64.512 62.300 0.020 0.000 1.024 234 V CB -1.001 30.829 31.823 0.012 0.000 0.651 234 V HN 0.526 nan 8.190 nan 0.000 0.449 235 T N -1.978 112.539 114.554 -0.062 0.000 2.803 235 T HA -0.273 4.071 4.350 -0.010 0.000 0.269 235 T C 1.818 176.631 174.700 0.189 0.000 1.052 235 T CA 1.778 63.918 62.100 0.067 0.000 1.136 235 T CB -0.571 68.376 68.868 0.132 0.000 0.864 235 T HN 0.413 nan 8.240 nan 0.000 0.467 236 Y N 1.913 122.271 120.300 0.096 0.000 2.128 236 Y HA 0.129 4.673 4.550 -0.010 0.000 0.284 236 Y C 2.430 178.178 175.900 -0.253 0.000 1.154 236 Y CA -0.081 58.022 58.100 0.006 0.000 1.149 236 Y CB -1.100 37.444 38.460 0.140 0.000 0.976 236 Y HN 0.250 nan 8.280 nan 0.000 0.505 237 L N -1.146 120.115 121.223 0.063 0.000 2.275 237 L HA -0.195 4.139 4.340 -0.010 0.000 0.215 237 L C 2.288 179.155 176.870 -0.004 0.000 1.119 237 L CA 0.864 55.739 54.840 0.058 0.000 0.790 237 L CB -0.519 41.782 42.059 0.402 0.000 0.919 237 L HN 0.239 nan 8.230 nan 0.000 0.443 238 M N -0.617 118.850 119.600 -0.221 0.000 2.123 238 M HA -0.156 4.318 4.480 -0.010 0.000 0.263 238 M C 1.740 177.915 176.300 -0.208 0.000 1.069 238 M CA 1.435 56.424 55.300 -0.517 0.000 1.133 238 M CB -0.437 31.621 32.600 -0.903 0.000 1.356 238 M HN 0.140 nan 8.290 nan 0.000 0.415 239 D N 0.485 120.876 120.400 -0.015 0.000 2.133 239 D HA -0.170 4.464 4.640 -0.010 0.000 0.195 239 D C 1.886 178.097 176.300 -0.147 0.000 0.997 239 D CA 1.295 55.358 54.000 0.106 0.000 0.840 239 D CB -0.180 40.730 40.800 0.183 0.000 0.947 239 D HN 0.256 nan 8.370 nan 0.000 0.452 240 M N 0.230 119.557 119.600 -0.454 0.000 2.374 240 M HA -0.090 4.384 4.480 -0.010 0.000 0.264 240 M C 2.428 178.478 176.300 -0.415 0.000 1.067 240 M CA 0.426 55.355 55.300 -0.619 0.000 1.103 240 M CB -1.049 30.742 32.600 -1.349 0.000 1.402 240 M HN 0.243 nan 8.290 nan 0.000 0.444 241 c N -0.224 118.214 118.600 -0.269 0.000 2.429 241 c HA -0.142 4.422 4.570 -0.010 0.000 0.277 241 c C 3.195 176.829 174.090 -0.760 0.000 1.262 241 c CA 1.785 57.984 56.329 -0.217 0.000 1.733 241 c CB -0.886 41.649 42.510 0.041 0.000 2.010 241 c HN 0.626 nan 8.230 nan 0.000 0.483 242 S N -0.780 114.200 115.700 -1.200 0.000 2.357 242 S HA -0.026 4.438 4.470 -0.010 0.000 0.221 242 S C 1.627 175.819 174.600 -0.681 0.000 1.031 242 S CA 1.507 58.781 58.200 -1.543 0.000 0.982 242 S CB -0.652 61.791 63.200 -1.262 0.000 0.853 242 S HN 0.639 nan 8.310 nan 0.000 0.458 243 F N 1.530 121.260 119.950 -0.367 0.000 2.325 243 F HA 0.119 4.641 4.527 -0.008 0.000 0.299 243 F C 2.226 177.962 175.800 -0.107 0.000 1.090 243 F CA 1.130 59.031 58.000 -0.166 0.000 1.392 243 F CB -0.338 38.610 39.000 -0.086 0.000 1.053 243 F HN 0.294 nan 8.300 nan 0.000 0.521 244 D N -0.994 119.435 120.400 0.048 0.000 2.317 244 D HA -0.079 4.555 4.640 -0.010 0.000 0.211 244 D C 1.985 178.312 176.300 0.045 0.000 0.966 244 D CA 1.133 55.203 54.000 0.117 0.000 0.876 244 D CB 0.093 41.048 40.800 0.258 0.000 0.927 244 D HN 0.057 nan 8.370 nan 0.000 0.519 245 T N -0.072 114.440 114.554 -0.071 0.000 2.770 245 T HA -0.012 4.332 4.350 -0.010 0.000 0.258 245 T C 1.770 176.417 174.700 -0.088 0.000 1.039 245 T CA 1.029 63.095 62.100 -0.056 0.000 1.143 245 T CB -0.080 68.784 68.868 -0.007 0.000 0.866 245 T HN 0.367 nan 8.240 nan 0.000 0.428 246 I N -0.976 119.492 120.570 -0.170 0.000 3.928 246 I HA 0.359 4.524 4.170 -0.010 0.000 0.335 246 I C 1.180 177.207 176.117 -0.151 0.000 1.325 246 I CA 0.083 61.200 61.300 -0.305 0.000 1.107 246 I CB 0.155 37.888 38.000 -0.445 0.000 1.014 246 I HN -0.034 nan 8.210 nan 0.000 0.400 247 S N 0.169 115.852 115.700 -0.028 0.000 2.517 247 S HA 0.098 4.562 4.470 -0.010 0.000 0.214 247 S C 0.910 175.570 174.600 0.100 0.000 0.991 247 S CA 0.208 58.448 58.200 0.067 0.000 0.906 247 S CB 0.092 63.428 63.200 0.227 0.000 0.789 247 S HN 0.653 nan 8.310 nan 0.000 0.513 248 T N 0.660 115.249 114.554 0.058 0.000 2.949 248 T HA 0.327 4.671 4.350 -0.010 0.000 0.287 248 T C 1.452 176.192 174.700 0.067 0.000 1.034 248 T CA -0.046 62.095 62.100 0.068 0.000 1.018 248 T CB 1.370 70.272 68.868 0.057 0.000 1.135 248 T HN 0.141 nan 8.240 nan 0.000 0.532 249 S N 0.519 116.261 115.700 0.069 0.000 2.399 249 S HA -0.105 4.359 4.470 -0.010 0.000 0.231 249 S C 1.599 176.246 174.600 0.080 0.000 1.022 249 S CA 1.676 59.922 58.200 0.076 0.000 0.983 249 S CB -1.147 62.090 63.200 0.062 0.000 0.803 249 S HN 0.901 nan 8.310 nan 0.000 0.480 250 T N 0.271 114.866 114.554 0.069 0.000 3.380 250 T HA 0.316 4.661 4.350 -0.010 0.000 0.250 250 T C 1.405 176.169 174.700 0.105 0.000 1.082 250 T CA 0.254 62.403 62.100 0.080 0.000 0.968 250 T CB -0.565 68.340 68.868 0.062 0.000 1.027 250 T HN 0.249 nan 8.240 nan 0.000 0.575 251 V N 1.513 121.479 119.914 0.086 0.000 2.317 251 V HA -0.220 3.894 4.120 -0.010 0.000 0.251 251 V C 2.295 178.547 176.094 0.263 0.000 1.065 251 V CA 1.945 64.284 62.300 0.065 0.000 1.049 251 V CB -0.511 31.246 31.823 -0.111 0.000 0.651 251 V HN 0.526 nan 8.190 nan 0.000 0.450 252 D N -0.267 120.268 120.400 0.225 0.000 2.305 252 D HA -0.027 4.607 4.640 -0.010 0.000 0.206 252 D C 2.307 178.708 176.300 0.168 0.000 0.974 252 D CA 1.608 55.713 54.000 0.175 0.000 0.871 252 D CB 0.303 41.172 40.800 0.115 0.000 0.947 252 D HN 0.706 nan 8.370 nan 0.000 0.516 253 T N -2.820 111.872 114.554 0.231 0.000 3.038 253 T HA 0.269 4.613 4.350 -0.010 0.000 0.244 253 T C 0.935 175.871 174.700 0.392 0.000 1.016 253 T CA 0.187 62.425 62.100 0.230 0.000 1.098 253 T CB 0.192 69.134 68.868 0.123 0.000 0.954 253 T HN 0.063 nan 8.240 nan 0.000 0.469 254 K N 1.116 121.668 120.400 0.253 0.000 2.426 254 K HA 0.770 5.084 4.320 -0.010 0.000 0.254 254 K C -0.936 175.496 176.600 -0.279 0.000 0.936 254 K CA -0.947 55.340 56.287 0.001 0.000 0.801 254 K CB 1.131 33.622 32.500 -0.015 0.000 1.139 254 K HN 0.265 nan 8.250 nan 0.000 0.424 255 L N 1.869 122.607 121.223 -0.809 0.000 2.416 255 L HA 0.313 4.648 4.340 -0.010 0.000 0.272 255 L C 1.102 177.803 176.870 -0.283 0.000 1.161 255 L CA 0.369 54.802 54.840 -0.679 0.000 0.845 255 L CB 1.405 42.935 42.059 -0.881 0.000 1.119 255 L HN 0.876 nan 8.230 nan 0.000 0.464 256 S N 5.349 120.968 115.700 -0.135 0.000 2.559 256 S HA 0.085 4.549 4.470 -0.010 0.000 0.282 256 S C -1.586 172.902 174.600 -0.187 0.000 1.336 256 S CA -0.516 57.633 58.200 -0.086 0.000 1.037 256 S CB 0.471 63.700 63.200 0.049 0.000 0.853 256 S HN 0.634 nan 8.310 nan 0.000 0.523 257 P HA 0.082 nan 4.420 nan 0.000 0.225 257 P C 0.885 177.792 177.300 -0.655 0.000 1.156 257 P CA 0.755 63.385 63.100 -0.785 0.000 0.787 257 P CB -0.040 30.717 31.700 -1.572 0.000 0.802 258 F N -0.288 119.473 119.950 -0.315 0.000 2.192 258 F HA -0.238 4.283 4.527 -0.010 0.000 0.301 258 F C 2.290 178.268 175.800 0.296 0.000 1.079 258 F CA 1.040 59.107 58.000 0.112 0.000 1.303 258 F CB -1.625 37.462 39.000 0.145 0.000 1.024 258 F HN 0.006 nan 8.300 nan 0.000 0.494 259 c N -0.710 118.116 118.600 0.378 0.000 2.435 259 c HA -0.156 4.409 4.570 -0.010 0.000 0.279 259 c C 2.328 176.747 174.090 0.547 0.000 1.321 259 c CA 0.888 57.540 56.329 0.539 0.000 1.752 259 c CB -0.870 41.776 42.510 0.226 0.000 1.959 259 c HN 0.384 nan 8.230 nan 0.000 0.500 260 D N 0.447 120.978 120.400 0.218 0.000 2.355 260 D HA 0.041 4.675 4.640 -0.010 0.000 0.218 260 D C 1.753 178.040 176.300 -0.022 0.000 1.004 260 D CA 0.382 54.448 54.000 0.110 0.000 0.880 260 D CB -0.202 40.591 40.800 -0.011 0.000 0.911 260 D HN 0.439 nan 8.370 nan 0.000 0.528 261 L N -0.731 120.412 121.223 -0.134 0.000 2.465 261 L HA 0.072 4.406 4.340 -0.010 0.000 0.224 261 L C -0.015 176.348 176.870 -0.845 0.000 1.145 261 L CA 0.373 54.855 54.840 -0.596 0.000 0.834 261 L CB -0.250 41.337 42.059 -0.786 0.000 0.944 261 L HN -0.082 nan 8.230 nan 0.000 0.451 262 F N -1.191 118.822 119.950 0.106 0.000 2.577 262 F HA 0.396 4.917 4.527 -0.010 0.000 0.318 262 F C 0.734 176.587 175.800 0.087 0.000 1.065 262 F CA -1.219 56.764 58.000 -0.028 0.000 0.929 262 F CB 1.364 40.117 39.000 -0.412 0.000 1.237 262 F HN -0.267 nan 8.300 nan 0.000 0.468 263 T N -3.253 111.421 114.554 0.200 0.000 2.874 263 T HA 0.170 4.515 4.350 -0.010 0.000 0.281 263 T C 0.952 175.854 174.700 0.337 0.000 0.994 263 T CA -0.139 62.107 62.100 0.243 0.000 1.015 263 T CB 0.903 69.871 68.868 0.166 0.000 1.028 263 T HN 0.765 nan 8.240 nan 0.000 0.523 264 H N 0.351 119.595 119.070 0.289 0.000 2.353 264 H HA -0.137 4.414 4.556 -0.009 0.000 0.298 264 H C 1.729 177.200 175.328 0.238 0.000 1.103 264 H CA 2.572 58.803 56.048 0.306 0.000 1.293 264 H CB -0.472 29.397 29.762 0.179 0.000 1.372 264 H HN 0.882 nan 8.280 nan 0.000 0.501 265 D N -0.776 119.686 120.400 0.103 0.000 2.178 265 D HA -0.094 4.540 4.640 -0.010 0.000 0.202 265 D C 1.952 178.230 176.300 -0.038 0.000 0.974 265 D CA 1.152 55.151 54.000 -0.003 0.000 0.841 265 D CB 0.121 40.952 40.800 0.052 0.000 0.953 265 D HN 0.606 nan 8.370 nan 0.000 0.478 266 E N -0.750 119.442 120.200 -0.012 0.000 2.072 266 E HA -0.159 4.185 4.350 -0.010 0.000 0.191 266 E C 1.849 178.349 176.600 -0.167 0.000 0.985 266 E CA 0.701 57.053 56.400 -0.080 0.000 0.801 266 E CB -0.181 29.498 29.700 -0.034 0.000 0.750 266 E HN 0.502 nan 8.360 nan 0.000 0.452 267 W N 1.142 122.487 121.300 0.076 0.000 2.338 267 W HA -0.161 4.494 4.660 -0.008 0.000 0.304 267 W C 2.128 178.670 176.519 0.038 0.000 1.212 267 W CA 0.414 57.810 57.345 0.085 0.000 1.264 267 W CB -0.268 29.244 29.460 0.087 0.000 1.142 267 W HN 0.026 nan 8.180 nan 0.000 0.512 268 I N 0.432 121.041 120.570 0.066 0.000 2.163 268 I HA -0.380 3.784 4.170 -0.010 0.000 0.243 268 I C 2.254 178.375 176.117 0.006 0.000 1.085 268 I CA 1.340 62.633 61.300 -0.011 0.000 1.347 268 I CB -0.701 37.222 38.000 -0.129 0.000 1.044 268 I HN 0.081 nan 8.210 nan 0.000 0.408 269 N N 0.061 118.675 118.700 -0.143 0.000 2.120 269 N HA -0.237 4.498 4.740 -0.010 0.000 0.188 269 N C 1.921 177.326 175.510 -0.174 0.000 1.024 269 N CA 1.429 54.260 53.050 -0.365 0.000 0.852 269 N CB -0.427 37.274 38.487 -1.310 0.000 1.003 269 N HN 0.349 nan 8.380 nan 0.000 0.424 270 Y N 2.083 122.299 120.300 -0.141 0.000 2.081 270 Y HA -0.296 4.247 4.550 -0.010 0.000 0.280 270 Y C 2.316 178.353 175.900 0.229 0.000 1.163 270 Y CA 2.237 60.445 58.100 0.180 0.000 1.135 270 Y CB -0.610 38.000 38.460 0.251 0.000 0.970 270 Y HN 0.091 nan 8.280 nan 0.000 0.498 271 D N -1.430 119.194 120.400 0.372 0.000 2.104 271 D HA -0.304 4.330 4.640 -0.010 0.000 0.194 271 D C 2.086 178.427 176.300 0.068 0.000 0.994 271 D CA 1.753 55.885 54.000 0.220 0.000 0.830 271 D CB -0.629 40.313 40.800 0.236 0.000 0.959 271 D HN 0.479 nan 8.370 nan 0.000 0.452 272 Y N 0.150 120.414 120.300 -0.059 0.000 2.242 272 Y HA -0.089 4.455 4.550 -0.010 0.000 0.291 272 Y C 1.999 177.761 175.900 -0.231 0.000 1.137 272 Y CA 1.148 59.146 58.100 -0.169 0.000 1.181 272 Y CB -0.582 37.745 38.460 -0.222 0.000 0.989 272 Y HN 0.111 nan 8.280 nan 0.000 0.527 273 L N 0.518 121.694 121.223 -0.079 0.000 2.021 273 L HA -0.310 4.024 4.340 -0.010 0.000 0.215 273 L C 2.125 178.892 176.870 -0.171 0.000 1.074 273 L CA 2.023 56.828 54.840 -0.058 0.000 0.760 273 L CB -0.975 41.241 42.059 0.262 0.000 0.889 273 L HN 0.232 nan 8.230 nan 0.000 0.433 274 Q N -0.452 119.220 119.800 -0.212 0.000 2.096 274 Q HA -0.148 4.186 4.340 -0.010 0.000 0.204 274 Q C 2.376 178.280 176.000 -0.160 0.000 0.982 274 Q CA 1.938 57.609 55.803 -0.219 0.000 0.850 274 Q CB -0.872 27.706 28.738 -0.267 0.000 0.901 274 Q HN 0.610 nan 8.270 nan 0.000 0.422 275 S N 1.010 116.588 115.700 -0.203 0.000 2.382 275 S HA -0.081 4.384 4.470 -0.010 0.000 0.228 275 S C 2.106 176.669 174.600 -0.061 0.000 1.027 275 S CA 0.830 58.953 58.200 -0.128 0.000 0.991 275 S CB -0.272 62.792 63.200 -0.227 0.000 0.823 275 S HN 0.261 nan 8.310 nan 0.000 0.469 276 L N 1.279 122.327 121.223 -0.292 0.000 2.017 276 L HA -0.145 4.189 4.340 -0.010 0.000 0.208 276 L C 2.536 179.456 176.870 0.084 0.000 1.073 276 L CA 1.276 56.039 54.840 -0.128 0.000 0.745 276 L CB -0.493 41.416 42.059 -0.250 0.000 0.894 276 L HN 0.243 nan 8.230 nan 0.000 0.432 277 K N -0.114 120.304 120.400 0.029 0.000 2.044 277 K HA -0.203 4.111 4.320 -0.010 0.000 0.210 277 K C 2.199 178.867 176.600 0.114 0.000 1.049 277 K CA 1.274 57.605 56.287 0.074 0.000 0.927 277 K CB -0.123 32.398 32.500 0.036 0.000 0.713 277 K HN 0.169 nan 8.250 nan 0.000 0.443 278 K N 0.345 120.816 120.400 0.118 0.000 2.031 278 K HA -0.134 4.180 4.320 -0.010 0.000 0.205 278 K C 2.092 178.749 176.600 0.094 0.000 1.049 278 K CA 1.212 57.607 56.287 0.180 0.000 0.939 278 K CB -0.812 31.824 32.500 0.226 0.000 0.717 278 K HN 0.207 nan 8.250 nan 0.000 0.438 279 Y N 0.559 120.798 120.300 -0.102 0.000 2.114 279 Y HA -0.298 4.246 4.550 -0.010 0.000 0.282 279 Y C 1.971 177.487 175.900 -0.640 0.000 1.165 279 Y CA 1.812 59.594 58.100 -0.530 0.000 1.148 279 Y CB -0.300 37.758 38.460 -0.670 0.000 0.972 279 Y HN 0.048 nan 8.280 nan 0.000 0.504 280 Y N -1.022 119.236 120.300 -0.071 0.000 2.475 280 Y HA 0.123 4.667 4.550 -0.009 0.000 0.289 280 Y C 2.417 178.224 175.900 -0.156 0.000 1.121 280 Y CA 0.676 58.697 58.100 -0.132 0.000 1.257 280 Y CB -0.715 37.727 38.460 -0.030 0.000 1.026 280 Y HN 0.144 nan 8.280 nan 0.000 0.555 281 G N -1.182 107.615 108.800 -0.004 0.000 2.404 281 G HA2 -0.128 3.826 3.960 -0.010 0.000 0.213 281 G HA3 -0.128 3.826 3.960 -0.010 0.000 0.213 281 G C 1.288 176.025 174.900 -0.271 0.000 1.189 281 G CA 0.944 45.984 45.100 -0.100 0.000 0.796 281 G HN 0.418 nan 8.290 nan 0.000 0.532 282 H N -0.662 118.415 119.070 0.011 0.000 3.622 282 H HA 0.200 4.750 4.556 -0.009 0.000 0.259 282 H C 1.601 176.783 175.328 -0.244 0.000 1.145 282 H CA 0.194 56.258 56.048 0.026 0.000 1.178 282 H CB 0.835 30.657 29.762 0.098 0.000 1.542 282 H HN 0.355 nan 8.280 nan 0.000 0.586 283 G N 0.133 108.645 108.800 -0.479 0.000 2.510 283 G HA2 0.332 4.287 3.960 -0.010 0.000 0.280 283 G HA3 0.332 4.287 3.960 -0.010 0.000 0.280 283 G C 1.230 175.226 174.900 -1.507 0.000 1.386 283 G CA 0.232 44.522 45.100 -1.351 0.000 1.047 283 G HN 0.215 nan 8.290 nan 0.000 0.527 284 A N -0.879 120.613 122.820 -2.214 0.000 1.986 284 A HA -0.009 4.306 4.320 -0.010 0.000 0.220 284 A C 2.561 179.538 177.584 -1.012 0.000 1.171 284 A CA 2.488 53.781 52.037 -1.240 0.000 0.640 284 A CB -1.150 17.376 19.000 -0.791 0.000 0.811 284 A HN 1.147 nan 8.150 nan 0.000 0.451 285 G N -0.625 107.173 108.800 -1.671 0.000 2.462 285 G HA2 -0.214 3.741 3.960 -0.010 0.000 0.220 285 G HA3 -0.214 3.741 3.960 -0.010 0.000 0.220 285 G C 0.853 175.571 174.900 -0.303 0.000 1.121 285 G CA 0.619 45.187 45.100 -0.886 0.000 0.758 285 G HN 0.554 nan 8.290 nan 0.000 0.559 286 N N 0.481 118.952 118.700 -0.381 0.000 2.455 286 N HA 0.181 4.915 4.740 -0.010 0.000 0.280 286 N C -1.491 173.951 175.510 -0.114 0.000 1.055 286 N CA -1.788 51.181 53.050 -0.135 0.000 0.961 286 N CB 2.416 40.862 38.487 -0.067 0.000 1.121 286 N HN -0.132 nan 8.380 nan 0.000 0.476 287 P HA -0.064 nan 4.420 nan 0.000 0.222 287 P C 0.854 178.145 177.300 -0.016 0.000 1.147 287 P CA 1.101 64.181 63.100 -0.035 0.000 0.790 287 P CB 0.486 32.178 31.700 -0.014 0.000 0.780 288 L N -2.054 119.181 121.223 0.020 0.000 2.959 288 L HA 0.306 4.640 4.340 -0.010 0.000 0.259 288 L C 2.221 178.972 176.870 -0.198 0.000 1.185 288 L CA -0.008 54.823 54.840 -0.015 0.000 0.998 288 L CB -0.193 41.900 42.059 0.057 0.000 1.337 288 L HN -0.047 nan 8.230 nan 0.000 0.555 289 G N 1.784 110.484 108.800 -0.166 0.000 2.524 289 G HA2 -0.152 3.802 3.960 -0.010 0.000 0.215 289 G HA3 -0.152 3.802 3.960 -0.010 0.000 0.215 289 G C -0.825 173.954 174.900 -0.202 0.000 1.239 289 G CA 0.741 45.682 45.100 -0.266 0.000 0.798 289 G HN 0.222 nan 8.290 nan 0.000 0.557 290 P HA -0.018 nan 4.420 nan 0.000 0.219 290 P C 1.868 179.298 177.300 0.217 0.000 1.146 290 P CA 1.420 64.533 63.100 0.022 0.000 0.808 290 P CB -0.141 31.477 31.700 -0.137 0.000 0.779 291 T N -0.494 114.182 114.554 0.205 0.000 2.881 291 T HA -0.137 4.208 4.350 -0.010 0.000 0.270 291 T C 1.600 176.393 174.700 0.155 0.000 1.068 291 T CA 1.068 63.302 62.100 0.222 0.000 1.131 291 T CB -0.526 68.434 68.868 0.154 0.000 0.871 291 T HN 0.152 nan 8.240 nan 0.000 0.479 292 Q N 0.283 120.070 119.800 -0.022 0.000 2.437 292 Q HA 0.081 4.415 4.340 -0.010 0.000 0.210 292 Q C 2.233 178.272 176.000 0.065 0.000 0.972 292 Q CA 0.790 56.583 55.803 -0.017 0.000 0.903 292 Q CB -0.542 28.029 28.738 -0.278 0.000 0.967 292 Q HN 0.575 nan 8.270 nan 0.000 0.486 293 G N 0.227 109.086 108.800 0.099 0.000 3.126 293 G HA2 0.094 4.048 3.960 -0.010 0.000 0.224 293 G HA3 0.094 4.048 3.960 -0.010 0.000 0.224 293 G C 1.345 176.329 174.900 0.141 0.000 1.142 293 G CA 0.525 45.702 45.100 0.128 0.000 0.759 293 G HN 0.314 nan 8.290 nan 0.000 0.550 294 V N -0.142 119.830 119.914 0.097 0.000 2.591 294 V HA 0.121 4.235 4.120 -0.010 0.000 0.249 294 V C 2.447 178.517 176.094 -0.040 0.000 1.053 294 V CA 2.136 64.457 62.300 0.035 0.000 1.068 294 V CB -0.637 31.154 31.823 -0.053 0.000 0.689 294 V HN 0.170 nan 8.190 nan 0.000 0.462 295 G N -0.810 107.933 108.800 -0.095 0.000 2.491 295 G HA2 -0.364 3.591 3.960 -0.010 0.000 0.218 295 G HA3 -0.364 3.591 3.960 -0.010 0.000 0.218 295 G C 1.546 176.418 174.900 -0.047 0.000 1.180 295 G CA 1.476 46.490 45.100 -0.142 0.000 0.774 295 G HN 0.661 nan 8.290 nan 0.000 0.562 296 Y N 1.855 122.120 120.300 -0.058 0.000 2.242 296 Y HA 0.110 4.654 4.550 -0.010 0.000 0.291 296 Y C 2.963 178.866 175.900 0.005 0.000 1.137 296 Y CA 1.227 59.319 58.100 -0.013 0.000 1.181 296 Y CB -0.208 38.263 38.460 0.017 0.000 0.989 296 Y HN 0.261 nan 8.280 nan 0.000 0.527 297 A N 0.399 123.312 122.820 0.155 0.000 1.902 297 A HA -0.222 4.092 4.320 -0.010 0.000 0.217 297 A C 2.027 179.593 177.584 -0.031 0.000 1.181 297 A CA 1.947 54.038 52.037 0.090 0.000 0.623 297 A CB -0.699 18.366 19.000 0.109 0.000 0.818 297 A HN 0.548 nan 8.150 nan 0.000 0.443 298 N N -0.139 118.517 118.700 -0.073 0.000 2.270 298 N HA -0.100 4.634 4.740 -0.010 0.000 0.181 298 N C 1.609 177.023 175.510 -0.160 0.000 1.016 298 N CA 1.307 54.290 53.050 -0.112 0.000 0.870 298 N CB -0.318 38.091 38.487 -0.130 0.000 0.979 298 N HN 0.670 nan 8.380 nan 0.000 0.431 299 E N 0.601 120.671 120.200 -0.218 0.000 2.051 299 E HA -0.152 4.193 4.350 -0.010 0.000 0.192 299 E C 1.872 178.413 176.600 -0.098 0.000 0.991 299 E CA 0.555 56.839 56.400 -0.194 0.000 0.799 299 E CB -0.134 29.415 29.700 -0.251 0.000 0.748 299 E HN 0.109 nan 8.360 nan 0.000 0.449 300 L N 1.230 122.318 121.223 -0.225 0.000 2.079 300 L HA -0.188 4.146 4.340 -0.010 0.000 0.210 300 L C 2.022 178.844 176.870 -0.080 0.000 1.081 300 L CA 1.542 56.301 54.840 -0.135 0.000 0.752 300 L CB -0.218 41.825 42.059 -0.027 0.000 0.896 300 L HN 0.118 nan 8.230 nan 0.000 0.433 301 I N -0.756 119.775 120.570 -0.064 0.000 2.252 301 I HA -0.271 3.893 4.170 -0.010 0.000 0.245 301 I C 2.594 178.658 176.117 -0.090 0.000 1.102 301 I CA 1.093 62.355 61.300 -0.064 0.000 1.385 301 I CB -0.573 37.394 38.000 -0.055 0.000 1.064 301 I HN 0.360 nan 8.210 nan 0.000 0.414 302 A N 0.935 123.714 122.820 -0.069 0.000 1.892 302 A HA -0.269 4.046 4.320 -0.010 0.000 0.218 302 A C 2.380 179.929 177.584 -0.058 0.000 1.188 302 A CA 1.859 53.875 52.037 -0.034 0.000 0.631 302 A CB -0.679 18.349 19.000 0.047 0.000 0.822 302 A HN 0.330 nan 8.150 nan 0.000 0.447 303 R N -0.729 119.718 120.500 -0.087 0.000 2.081 303 R HA -0.049 4.285 4.340 -0.010 0.000 0.235 303 R C 2.097 178.182 176.300 -0.359 0.000 1.131 303 R CA 1.540 57.537 56.100 -0.172 0.000 0.960 303 R CB -0.482 29.667 30.300 -0.252 0.000 0.856 303 R HN 0.531 nan 8.270 nan 0.000 0.436 304 L N -0.022 120.916 121.223 -0.474 0.000 2.109 304 L HA -0.085 4.249 4.340 -0.010 0.000 0.207 304 L C 2.253 178.748 176.870 -0.626 0.000 1.086 304 L CA 1.502 55.948 54.840 -0.657 0.000 0.760 304 L CB -0.471 41.336 42.059 -0.420 0.000 0.910 304 L HN 0.362 nan 8.230 nan 0.000 0.437 305 T N -5.301 108.996 114.554 -0.427 0.000 3.086 305 T HA 0.015 4.359 4.350 -0.010 0.000 0.250 305 T C 0.563 175.122 174.700 -0.234 0.000 1.074 305 T CA -0.354 61.570 62.100 -0.292 0.000 0.988 305 T CB -0.209 68.601 68.868 -0.096 0.000 0.988 305 T HN 0.345 nan 8.240 nan 0.000 0.530 306 H N 0.672 119.744 119.070 0.003 0.000 2.626 306 H HA -0.118 4.432 4.556 -0.010 0.000 0.317 306 H C -0.502 174.841 175.328 0.025 0.000 1.140 306 H CA 0.832 56.896 56.048 0.027 0.000 1.134 306 H CB -2.404 27.376 29.762 0.031 0.000 1.486 306 H HN 0.510 nan 8.280 nan 0.000 0.417 307 S N -0.075 115.661 115.700 0.059 0.000 2.595 307 S HA 0.502 4.966 4.470 -0.010 0.000 0.281 307 S C -2.448 172.135 174.600 -0.028 0.000 1.117 307 S CA -1.411 56.812 58.200 0.038 0.000 0.873 307 S CB 2.974 66.204 63.200 0.049 0.000 1.108 307 S HN -0.054 nan 8.310 nan 0.000 0.477 308 P HA 0.080 nan 4.420 nan 0.000 0.265 308 P C -0.729 176.258 177.300 -0.523 0.000 1.187 308 P CA -0.281 62.689 63.100 -0.216 0.000 0.766 308 P CB 0.142 31.733 31.700 -0.181 0.000 0.820 309 V N 4.268 123.928 119.914 -0.424 0.000 2.540 309 V HA -0.065 4.049 4.120 -0.010 0.000 0.297 309 V C 0.489 176.268 176.094 -0.526 0.000 1.024 309 V CA 0.578 62.602 62.300 -0.460 0.000 1.105 309 V CB -1.128 30.394 31.823 -0.502 0.000 0.938 309 V HN 0.532 nan 8.190 nan 0.000 0.482 310 H N 3.056 122.065 119.070 -0.101 0.000 2.661 310 H HA 0.637 5.187 4.556 -0.010 0.000 0.290 310 H C -0.494 174.775 175.328 -0.098 0.000 1.082 310 H CA -0.433 55.567 56.048 -0.080 0.000 1.234 310 H CB 0.789 30.510 29.762 -0.068 0.000 1.387 310 H HN 0.817 nan 8.280 nan 0.000 0.476 311 D N 1.548 121.947 120.400 -0.002 0.000 2.878 311 D HA 0.139 4.773 4.640 -0.010 0.000 0.211 311 D C -1.015 175.265 176.300 -0.032 0.000 1.271 311 D CA -0.577 53.374 54.000 -0.082 0.000 0.845 311 D CB 1.419 42.103 40.800 -0.193 0.000 1.679 311 D HN 0.356 nan 8.370 nan 0.000 0.536 312 D N 2.835 123.178 120.400 -0.095 0.000 2.788 312 D HA 0.134 4.768 4.640 -0.010 0.000 0.289 312 D C 0.857 176.945 176.300 -0.352 0.000 1.340 312 D CA 0.111 54.069 54.000 -0.070 0.000 0.831 312 D CB 1.045 41.865 40.800 0.035 0.000 1.103 312 D HN 0.525 nan 8.370 nan 0.000 0.476 313 T N -2.402 111.760 114.554 -0.653 0.000 3.507 313 T HA 0.003 4.347 4.350 -0.010 0.000 0.197 313 T C 1.753 175.640 174.700 -1.355 0.000 0.847 313 T CA 0.533 61.699 62.100 -1.557 0.000 1.531 313 T CB -0.245 67.769 68.868 -1.424 0.000 1.834 313 T HN -0.053 nan 8.240 nan 0.000 0.433 314 S N 1.479 116.587 115.700 -0.986 0.000 2.575 314 S HA 0.251 4.715 4.470 -0.010 0.000 0.215 314 S C 1.078 175.487 174.600 -0.318 0.000 0.966 314 S CA -0.016 57.884 58.200 -0.499 0.000 0.911 314 S CB -0.746 62.299 63.200 -0.258 0.000 0.780 314 S HN 0.873 nan 8.310 nan 0.000 0.514 315 S N 2.433 117.892 115.700 -0.402 0.000 2.564 315 S HA 0.292 4.756 4.470 -0.010 0.000 0.278 315 S C -0.210 174.121 174.600 -0.448 0.000 1.333 315 S CA -0.717 57.252 58.200 -0.385 0.000 1.048 315 S CB 0.376 63.315 63.200 -0.435 0.000 0.900 315 S HN 0.351 nan 8.310 nan 0.000 0.505 316 N N 1.356 119.874 118.700 -0.304 0.000 2.414 316 N HA 0.135 4.869 4.740 -0.010 0.000 0.256 316 N C 0.712 176.077 175.510 -0.242 0.000 1.029 316 N CA -0.342 52.566 53.050 -0.237 0.000 0.948 316 N CB 0.269 38.706 38.487 -0.085 0.000 1.102 316 N HN 0.709 nan 8.380 nan 0.000 0.496 317 H N 2.286 121.306 119.070 -0.083 0.000 2.423 317 H HA -0.036 4.514 4.556 -0.009 0.000 0.297 317 H C 0.996 176.291 175.328 -0.055 0.000 1.075 317 H CA 1.279 57.273 56.048 -0.089 0.000 1.342 317 H CB 0.102 29.821 29.762 -0.071 0.000 1.395 317 H HN 0.529 nan 8.280 nan 0.000 0.530 318 T N 1.580 116.182 114.554 0.079 0.000 2.701 318 T HA -0.097 4.247 4.350 -0.010 0.000 0.263 318 T C 2.208 176.936 174.700 0.046 0.000 1.040 318 T CA 0.607 62.741 62.100 0.055 0.000 1.147 318 T CB -0.236 68.661 68.868 0.049 0.000 0.865 318 T HN 0.035 nan 8.240 nan 0.000 0.426 319 L N 1.336 122.580 121.223 0.035 0.000 2.046 319 L HA -0.032 4.303 4.340 -0.010 0.000 0.208 319 L C 1.836 178.744 176.870 0.063 0.000 1.077 319 L CA 1.789 56.667 54.840 0.064 0.000 0.747 319 L CB -0.866 41.231 42.059 0.064 0.000 0.896 319 L HN 0.162 nan 8.230 nan 0.000 0.432 320 D N -2.203 118.171 120.400 -0.044 0.000 2.346 320 D HA -0.005 4.630 4.640 -0.010 0.000 0.206 320 D C 2.095 178.353 176.300 -0.071 0.000 1.001 320 D CA 0.867 54.762 54.000 -0.176 0.000 0.871 320 D CB 0.224 40.716 40.800 -0.512 0.000 0.943 320 D HN 0.320 nan 8.370 nan 0.000 0.518 321 S N -1.195 114.499 115.700 -0.010 0.000 2.575 321 S HA 0.091 4.555 4.470 -0.010 0.000 0.215 321 S C 0.851 175.471 174.600 0.034 0.000 0.966 321 S CA -0.503 57.699 58.200 0.004 0.000 0.911 321 S CB 0.113 63.315 63.200 0.003 0.000 0.780 321 S HN -0.002 nan 8.310 nan 0.000 0.514 322 S N 1.878 117.612 115.700 0.057 0.000 2.437 322 S HA 0.540 5.004 4.470 -0.010 0.000 0.305 322 S C -2.148 172.486 174.600 0.056 0.000 1.109 322 S CA -1.650 56.582 58.200 0.054 0.000 1.099 322 S CB 1.412 64.646 63.200 0.056 0.000 1.004 322 S HN -0.015 nan 8.310 nan 0.000 0.475 323 P HA -0.045 nan 4.420 nan 0.000 0.218 323 P C 1.387 178.641 177.300 -0.076 0.000 1.148 323 P CA 1.357 64.442 63.100 -0.025 0.000 0.822 323 P CB 0.002 31.690 31.700 -0.019 0.000 0.784 324 A N -0.349 122.466 122.820 -0.009 0.000 1.908 324 A HA -0.188 4.126 4.320 -0.010 0.000 0.218 324 A C 2.084 179.725 177.584 0.096 0.000 1.181 324 A CA 2.727 54.786 52.037 0.037 0.000 0.627 324 A CB -1.694 17.348 19.000 0.070 0.000 0.818 324 A HN 0.370 nan 8.150 nan 0.000 0.445 325 T N -6.364 108.258 114.554 0.113 0.000 2.985 325 T HA 0.401 4.745 4.350 -0.010 0.000 0.254 325 T C 0.068 174.913 174.700 0.243 0.000 1.021 325 T CA 0.092 62.359 62.100 0.279 0.000 0.957 325 T CB 0.049 69.059 68.868 0.236 0.000 1.047 325 T HN 0.232 nan 8.240 nan 0.000 0.511 326 F N 3.453 123.314 119.950 -0.148 0.000 2.872 326 F HA 0.413 4.934 4.527 -0.009 0.000 0.363 326 F C -2.888 172.750 175.800 -0.270 0.000 1.357 326 F CA -2.378 55.495 58.000 -0.212 0.000 1.174 326 F CB 1.591 40.540 39.000 -0.085 0.000 1.860 326 F HN -0.131 nan 8.300 nan 0.000 0.615 327 P HA 0.178 nan 4.420 nan 0.000 0.276 327 P C 0.446 177.593 177.300 -0.255 0.000 1.230 327 P CA -0.050 62.807 63.100 -0.405 0.000 0.776 327 P CB 1.706 33.092 31.700 -0.523 0.000 0.888 328 L N 1.982 123.167 121.223 -0.065 0.000 2.591 328 L HA 0.157 4.491 4.340 -0.010 0.000 0.228 328 L C 0.931 177.939 176.870 0.230 0.000 1.133 328 L CA 0.596 55.475 54.840 0.065 0.000 0.880 328 L CB -0.349 41.774 42.059 0.107 0.000 1.033 328 L HN 0.382 nan 8.230 nan 0.000 0.450 329 N N -1.161 117.628 118.700 0.149 0.000 2.598 329 N HA 0.132 4.867 4.740 -0.010 0.000 0.295 329 N C 0.358 175.884 175.510 0.026 0.000 1.729 329 N CA 0.083 53.214 53.050 0.134 0.000 0.877 329 N CB 1.308 39.803 38.487 0.014 0.000 1.405 329 N HN -0.096 nan 8.380 nan 0.000 0.491 330 S N -0.861 114.799 115.700 -0.066 0.000 2.556 330 S HA 0.062 4.526 4.470 -0.010 0.000 0.216 330 S C 1.219 175.620 174.600 -0.333 0.000 0.970 330 S CA 0.175 58.193 58.200 -0.303 0.000 0.912 330 S CB 0.719 63.526 63.200 -0.653 0.000 0.790 330 S HN 0.380 nan 8.310 nan 0.000 0.504 331 T N 1.181 115.632 114.554 -0.171 0.000 11.905 331 T HA -0.229 4.115 4.350 -0.010 0.000 0.415 331 T C -0.017 174.476 174.700 -0.344 0.000 1.473 331 T CA 1.626 63.658 62.100 -0.115 0.000 2.431 331 T CB -1.149 67.681 68.868 -0.064 0.000 2.843 331 T HN 0.367 nan 8.240 nan 0.000 0.889 332 L N 0.442 121.398 121.223 -0.445 0.000 2.362 332 L HA 0.718 5.052 4.340 -0.010 0.000 0.275 332 L C -1.052 175.528 176.870 -0.484 0.000 0.998 332 L CA -1.041 53.596 54.840 -0.339 0.000 0.820 332 L CB 1.757 43.770 42.059 -0.076 0.000 1.270 332 L HN 0.166 nan 8.230 nan 0.000 0.415 333 Y N 1.166 121.355 120.300 -0.185 0.000 2.524 333 Y HA 0.777 5.321 4.550 -0.010 0.000 0.347 333 Y C -0.109 175.656 175.900 -0.226 0.000 1.005 333 Y CA -0.869 57.145 58.100 -0.144 0.000 1.025 333 Y CB 2.452 40.824 38.460 -0.146 0.000 1.275 333 Y HN 0.558 nan 8.280 nan 0.000 0.460 334 A N 2.081 124.838 122.820 -0.106 0.000 2.427 334 A HA 0.723 5.037 4.320 -0.010 0.000 0.298 334 A C -1.817 175.583 177.584 -0.307 0.000 1.036 334 A CA -0.662 51.135 52.037 -0.400 0.000 0.701 334 A CB 1.147 19.810 19.000 -0.562 0.000 1.250 334 A HN 0.645 nan 8.150 nan 0.000 0.412 335 D N 0.922 121.023 120.400 -0.498 0.000 2.619 335 D HA 0.659 5.293 4.640 -0.010 0.000 0.241 335 D C -1.494 174.367 176.300 -0.732 0.000 1.087 335 D CA 0.264 54.078 54.000 -0.309 0.000 0.851 335 D CB 1.747 42.563 40.800 0.028 0.000 1.474 335 D HN 0.288 nan 8.370 nan 0.000 0.478 336 F N 0.621 120.475 119.950 -0.160 0.000 2.507 336 F HA 0.528 5.049 4.527 -0.010 0.000 0.325 336 F C 0.705 176.426 175.800 -0.133 0.000 1.116 336 F CA -0.445 57.451 58.000 -0.174 0.000 0.930 336 F CB 2.202 41.092 39.000 -0.184 0.000 1.146 336 F HN 0.125 nan 8.300 nan 0.000 0.447 337 S N 0.601 116.281 115.700 -0.033 0.000 2.929 337 S HA 0.494 4.959 4.470 -0.010 0.000 0.311 337 S C -1.505 173.016 174.600 -0.132 0.000 1.213 337 S CA -0.674 57.478 58.200 -0.081 0.000 0.908 337 S CB 0.979 64.146 63.200 -0.054 0.000 1.287 337 S HN 0.609 nan 8.310 nan 0.000 0.594 338 H N 1.397 120.511 119.070 0.074 0.000 2.525 338 H HA 0.233 4.783 4.556 -0.009 0.000 0.340 338 H C 0.267 175.585 175.328 -0.017 0.000 1.168 338 H CA 0.023 56.127 56.048 0.093 0.000 1.247 338 H CB 1.118 30.954 29.762 0.123 0.000 1.568 338 H HN 0.787 nan 8.280 nan 0.000 0.536 339 D N 0.723 121.183 120.400 0.100 0.000 2.182 339 D HA -0.188 4.446 4.640 -0.010 0.000 0.201 339 D C 0.947 177.226 176.300 -0.034 0.000 0.986 339 D CA 1.072 55.075 54.000 0.005 0.000 0.847 339 D CB -0.078 40.717 40.800 -0.009 0.000 0.942 339 D HN 0.298 nan 8.370 nan 0.000 0.467 340 N N 0.611 119.252 118.700 -0.098 0.000 2.142 340 N HA -0.024 4.711 4.740 -0.010 0.000 0.186 340 N C 2.065 177.453 175.510 -0.203 0.000 1.023 340 N CA 1.655 54.465 53.050 -0.400 0.000 0.852 340 N CB -0.831 37.150 38.487 -0.843 0.000 0.998 340 N HN 0.463 nan 8.380 nan 0.000 0.424 341 G N 0.880 109.645 108.800 -0.058 0.000 2.422 341 G HA2 -0.113 3.841 3.960 -0.010 0.000 0.218 341 G HA3 -0.113 3.841 3.960 -0.010 0.000 0.218 341 G C 1.610 176.494 174.900 -0.028 0.000 1.140 341 G CA 0.219 45.319 45.100 -0.001 0.000 0.775 341 G HN 0.254 nan 8.290 nan 0.000 0.545 342 I N 0.695 121.240 120.570 -0.042 0.000 2.353 342 I HA -0.083 4.081 4.170 -0.010 0.000 0.248 342 I C 2.516 178.654 176.117 0.035 0.000 1.119 342 I CA 0.286 61.550 61.300 -0.061 0.000 1.417 342 I CB -0.125 37.829 38.000 -0.076 0.000 1.078 342 I HN 0.065 nan 8.210 nan 0.000 0.421 343 I N 0.782 121.404 120.570 0.086 0.000 2.118 343 I HA -0.302 3.862 4.170 -0.010 0.000 0.241 343 I C 2.661 178.948 176.117 0.283 0.000 1.070 343 I CA 1.749 63.185 61.300 0.227 0.000 1.327 343 I CB -1.159 36.983 38.000 0.236 0.000 1.034 343 I HN 0.200 nan 8.210 nan 0.000 0.405 344 S N 0.775 116.580 115.700 0.175 0.000 2.400 344 S HA -0.122 4.343 4.470 -0.010 0.000 0.232 344 S C 2.054 176.756 174.600 0.170 0.000 1.025 344 S CA 1.193 59.484 58.200 0.152 0.000 0.993 344 S CB -0.288 62.951 63.200 0.066 0.000 0.808 344 S HN 0.368 nan 8.310 nan 0.000 0.478 345 I N 1.143 121.781 120.570 0.112 0.000 2.286 345 I HA -0.120 4.045 4.170 -0.010 0.000 0.245 345 I C 2.065 178.260 176.117 0.130 0.000 1.104 345 I CA 0.813 62.172 61.300 0.099 0.000 1.397 345 I CB -0.346 37.620 38.000 -0.056 0.000 1.072 345 I HN 0.217 nan 8.210 nan 0.000 0.417 346 L N -0.201 121.095 121.223 0.121 0.000 2.013 346 L HA -0.267 4.067 4.340 -0.010 0.000 0.212 346 L C 2.552 179.444 176.870 0.036 0.000 1.073 346 L CA 1.765 56.669 54.840 0.107 0.000 0.753 346 L CB -0.686 41.462 42.059 0.150 0.000 0.890 346 L HN 0.152 nan 8.230 nan 0.000 0.432 347 F N -0.257 119.761 119.950 0.114 0.000 2.186 347 F HA -0.143 4.379 4.527 -0.009 0.000 0.299 347 F C 2.579 178.365 175.800 -0.023 0.000 1.090 347 F CA 1.158 59.170 58.000 0.021 0.000 1.307 347 F CB -0.639 38.297 39.000 -0.107 0.000 1.019 347 F HN -0.002 nan 8.300 nan 0.000 0.489 348 A N -0.237 122.704 122.820 0.201 0.000 2.015 348 A HA -0.082 4.233 4.320 -0.010 0.000 0.219 348 A C 2.016 179.689 177.584 0.149 0.000 1.163 348 A CA 1.068 53.219 52.037 0.191 0.000 0.646 348 A CB -0.975 18.175 19.000 0.251 0.000 0.806 348 A HN 0.415 nan 8.150 nan 0.000 0.448 349 L N -1.242 120.060 121.223 0.131 0.000 2.599 349 L HA 0.156 4.490 4.340 -0.010 0.000 0.230 349 L C 1.730 178.654 176.870 0.090 0.000 1.141 349 L CA 0.528 55.445 54.840 0.129 0.000 0.877 349 L CB -0.252 41.928 42.059 0.201 0.000 1.009 349 L HN 0.571 nan 8.230 nan 0.000 0.447 350 G N 0.018 108.839 108.800 0.035 0.000 2.179 350 G HA2 -0.310 3.644 3.960 -0.010 0.000 0.260 350 G HA3 -0.310 3.644 3.960 -0.010 0.000 0.260 350 G C 0.821 175.692 174.900 -0.049 0.000 0.977 350 G CA 0.369 45.469 45.100 0.000 0.000 0.641 350 G HN 0.338 nan 8.290 nan 0.000 0.533 351 L N -1.464 119.693 121.223 -0.110 0.000 2.353 351 L HA 0.103 4.438 4.340 -0.010 0.000 0.220 351 L C 1.497 177.923 176.870 -0.739 0.000 1.133 351 L CA 0.959 55.608 54.840 -0.319 0.000 0.798 351 L CB -0.086 41.744 42.059 -0.381 0.000 0.922 351 L HN 0.354 nan 8.230 nan 0.000 0.445 352 Y N -2.031 118.083 120.300 -0.310 0.000 2.672 352 Y HA 0.198 4.742 4.550 -0.011 0.000 0.272 352 Y C 1.039 176.770 175.900 -0.281 0.000 1.055 352 Y CA -0.509 57.401 58.100 -0.317 0.000 1.151 352 Y CB -0.218 37.901 38.460 -0.568 0.000 1.190 352 Y HN -0.025 nan 8.280 nan 0.000 0.574 353 N N -0.066 118.337 118.700 -0.494 0.000 2.461 353 N HA 0.031 4.765 4.740 -0.010 0.000 0.188 353 N C 1.768 176.970 175.510 -0.514 0.000 1.134 353 N CA 0.626 53.391 53.050 -0.475 0.000 0.878 353 N CB 0.314 38.541 38.487 -0.432 0.000 0.972 353 N HN 0.485 nan 8.380 nan 0.000 0.456 354 G N -1.327 107.174 108.800 -0.497 0.000 3.337 354 G HA2 0.025 3.979 3.960 -0.010 0.000 0.246 354 G HA3 0.025 3.979 3.960 -0.010 0.000 0.246 354 G C 0.050 174.971 174.900 0.035 0.000 1.131 354 G CA -0.095 44.972 45.100 -0.055 0.000 0.773 354 G HN 0.078 nan 8.290 nan 0.000 0.544 355 T N 1.276 115.861 114.554 0.051 0.000 2.743 355 T HA 0.347 4.691 4.350 -0.010 0.000 0.292 355 T C 0.089 174.820 174.700 0.053 0.000 0.972 355 T CA -0.311 61.849 62.100 0.099 0.000 0.967 355 T CB 1.497 70.481 68.868 0.194 0.000 0.926 355 T HN 0.072 nan 8.240 nan 0.000 0.459 356 K N 4.162 124.571 120.400 0.015 0.000 2.350 356 K HA 0.267 4.581 4.320 -0.010 0.000 0.279 356 K C -2.295 174.254 176.600 -0.085 0.000 1.027 356 K CA -1.512 54.771 56.287 -0.006 0.000 0.969 356 K CB 0.267 32.768 32.500 0.002 0.000 0.954 356 K HN 0.281 nan 8.250 nan 0.000 0.474 357 P HA -0.132 nan 4.420 nan 0.000 0.263 357 P C -0.750 176.408 177.300 -0.236 0.000 1.168 357 P CA 0.453 63.475 63.100 -0.130 0.000 0.759 357 P CB 0.355 32.113 31.700 0.096 0.000 0.782 358 L N 1.953 122.843 121.223 -0.555 0.000 2.380 358 L HA 0.128 4.463 4.340 -0.010 0.000 0.273 358 L C 1.124 178.040 176.870 0.077 0.000 1.138 358 L CA -0.264 54.424 54.840 -0.253 0.000 0.832 358 L CB 0.514 42.320 42.059 -0.421 0.000 1.124 358 L HN 0.406 nan 8.230 nan 0.000 0.454 359 S N 1.177 116.956 115.700 0.131 0.000 2.544 359 S HA -0.009 4.455 4.470 -0.010 0.000 0.290 359 S C 1.242 175.961 174.600 0.197 0.000 1.276 359 S CA -0.117 58.170 58.200 0.146 0.000 1.075 359 S CB 0.573 63.833 63.200 0.099 0.000 0.849 359 S HN 0.792 nan 8.310 nan 0.000 0.494 360 T N 0.987 115.624 114.554 0.137 0.000 3.129 360 T HA 0.070 4.414 4.350 -0.010 0.000 0.251 360 T C 1.360 176.242 174.700 0.304 0.000 1.117 360 T CA 0.701 62.877 62.100 0.126 0.000 1.034 360 T CB -0.355 68.499 68.868 -0.023 0.000 0.968 360 T HN 0.744 nan 8.240 nan 0.000 0.526 361 T N -1.959 112.775 114.554 0.300 0.000 2.987 361 T HA 0.267 4.611 4.350 -0.010 0.000 0.248 361 T C 0.529 175.454 174.700 0.374 0.000 0.997 361 T CA -0.029 62.261 62.100 0.317 0.000 1.013 361 T CB 0.269 69.228 68.868 0.152 0.000 1.077 361 T HN 0.308 nan 8.240 nan 0.000 0.483 362 T N 2.189 116.911 114.554 0.281 0.000 2.886 362 T HA 0.620 4.964 4.350 -0.010 0.000 0.292 362 T C -0.478 174.128 174.700 -0.158 0.000 1.012 362 T CA -0.599 61.577 62.100 0.128 0.000 0.982 362 T CB 2.301 71.185 68.868 0.027 0.000 1.018 362 T HN 0.097 nan 8.240 nan 0.000 0.451 363 V N 3.421 123.148 119.914 -0.312 0.000 2.617 363 V HA 0.047 4.162 4.120 -0.010 0.000 0.304 363 V C 0.487 176.145 176.094 -0.727 0.000 1.040 363 V CA 0.534 62.297 62.300 -0.895 0.000 1.149 363 V CB -0.016 31.557 31.823 -0.417 0.000 0.914 363 V HN 0.821 nan 8.190 nan 0.000 0.487 364 E N 3.777 123.384 120.200 -0.988 0.000 2.165 364 E HA 0.314 4.658 4.350 -0.010 0.000 0.266 364 E C -0.365 176.105 176.600 -0.218 0.000 0.889 364 E CA -0.737 55.448 56.400 -0.359 0.000 0.756 364 E CB 1.354 30.974 29.700 -0.134 0.000 1.131 364 E HN 0.872 nan 8.360 nan 0.000 0.411 365 N N 1.922 120.530 118.700 -0.152 0.000 2.235 365 N HA -0.072 4.663 4.740 -0.010 0.000 0.231 365 N C 0.560 175.991 175.510 -0.131 0.000 1.330 365 N CA -0.236 52.743 53.050 -0.119 0.000 0.898 365 N CB 0.653 39.090 38.487 -0.084 0.000 1.151 365 N HN 0.494 nan 8.380 nan 0.000 0.472 366 I N -1.241 119.208 120.570 -0.201 0.000 2.928 366 I HA -0.082 4.082 4.170 -0.010 0.000 0.266 366 I C 1.407 177.407 176.117 -0.196 0.000 1.234 366 I CA 1.117 62.211 61.300 -0.343 0.000 1.483 366 I CB -0.580 36.962 38.000 -0.763 0.000 1.097 366 I HN 0.701 nan 8.210 nan 0.000 0.455 367 T N 0.140 114.635 114.554 -0.098 0.000 2.770 367 T HA -0.157 4.188 4.350 -0.010 0.000 0.263 367 T C 1.758 176.450 174.700 -0.013 0.000 1.039 367 T CA 1.457 63.540 62.100 -0.028 0.000 1.142 367 T CB -0.177 68.686 68.868 -0.007 0.000 0.868 367 T HN 0.435 nan 8.240 nan 0.000 0.435 368 Q N 1.017 120.801 119.800 -0.028 0.000 2.135 368 Q HA -0.106 4.229 4.340 -0.010 0.000 0.204 368 Q C 2.385 178.385 176.000 -0.000 0.000 0.981 368 Q CA 1.702 57.495 55.803 -0.016 0.000 0.856 368 Q CB -0.564 28.153 28.738 -0.035 0.000 0.902 368 Q HN 0.637 nan 8.270 nan 0.000 0.425 369 T N -2.328 112.224 114.554 -0.004 0.000 3.169 369 T HA 0.046 4.391 4.350 -0.010 0.000 0.250 369 T C 0.195 174.950 174.700 0.092 0.000 1.111 369 T CA 0.354 62.475 62.100 0.035 0.000 1.010 369 T CB -0.013 68.890 68.868 0.058 0.000 0.984 369 T HN 0.242 nan 8.240 nan 0.000 0.537 370 D N 1.141 121.585 120.400 0.073 0.000 2.697 370 D HA -0.136 4.499 4.640 -0.010 0.000 0.235 370 D C 1.239 177.664 176.300 0.209 0.000 1.167 370 D CA 1.519 55.593 54.000 0.123 0.000 0.656 370 D CB -1.492 39.392 40.800 0.139 0.000 1.025 370 D HN 0.858 nan 8.370 nan 0.000 0.419 371 G N -0.461 108.412 108.800 0.122 0.000 2.217 371 G HA2 -0.321 3.633 3.960 -0.010 0.000 0.246 371 G HA3 -0.321 3.633 3.960 -0.010 0.000 0.246 371 G C 0.255 175.280 174.900 0.208 0.000 0.990 371 G CA -0.019 45.211 45.100 0.217 0.000 0.627 371 G HN 0.672 nan 8.290 nan 0.000 0.522 372 F N 3.283 123.221 119.950 -0.020 0.000 2.445 372 F HA 0.590 5.112 4.527 -0.008 0.000 0.359 372 F C 0.587 176.249 175.800 -0.231 0.000 1.101 372 F CA 0.142 57.977 58.000 -0.274 0.000 1.177 372 F CB 1.140 39.945 39.000 -0.325 0.000 1.110 372 F HN 0.638 nan 8.300 nan 0.000 0.522 373 S N 2.649 117.579 115.700 -1.283 0.000 2.588 373 S HA 0.332 4.796 4.470 -0.010 0.000 0.269 373 S C 0.115 174.095 174.600 -1.032 0.000 1.157 373 S CA -0.446 57.110 58.200 -1.074 0.000 0.824 373 S CB 1.309 64.186 63.200 -0.538 0.000 1.126 373 S HN 0.466 nan 8.310 nan 0.000 0.464 374 S N 0.747 116.090 115.700 -0.595 0.000 2.356 374 S HA -0.027 4.437 4.470 -0.010 0.000 0.223 374 S C 2.281 176.782 174.600 -0.165 0.000 1.032 374 S CA 1.564 59.573 58.200 -0.319 0.000 1.005 374 S CB -1.044 62.045 63.200 -0.184 0.000 0.867 374 S HN 1.043 nan 8.310 nan 0.000 0.449 375 A N 0.070 122.870 122.820 -0.032 0.000 1.978 375 A HA -0.146 4.168 4.320 -0.010 0.000 0.220 375 A C 1.627 179.309 177.584 0.164 0.000 1.170 375 A CA 1.432 53.574 52.037 0.176 0.000 0.636 375 A CB -0.761 18.458 19.000 0.364 0.000 0.810 375 A HN 0.686 nan 8.150 nan 0.000 0.448 376 W N -0.052 121.115 121.300 -0.222 0.000 3.139 376 W HA 0.114 4.769 4.660 -0.008 0.000 0.260 376 W C 2.224 178.593 176.519 -0.250 0.000 1.312 376 W CA 1.336 58.518 57.345 -0.271 0.000 1.606 376 W CB -0.278 29.071 29.460 -0.185 0.000 1.118 376 W HN 0.554 nan 8.180 nan 0.000 0.675 377 T N -4.521 109.991 114.554 -0.070 0.000 3.125 377 T HA 0.130 4.474 4.350 -0.010 0.000 0.252 377 T C 0.797 175.462 174.700 -0.057 0.000 0.981 377 T CA 0.916 62.982 62.100 -0.057 0.000 1.069 377 T CB -0.294 68.513 68.868 -0.102 0.000 1.091 377 T HN -0.124 nan 8.240 nan 0.000 0.460 378 V N 0.276 120.144 119.914 -0.077 0.000 2.562 378 V HA 0.551 4.665 4.120 -0.010 0.000 0.274 378 V C -3.107 172.935 176.094 -0.087 0.000 1.075 378 V CA -2.381 59.879 62.300 -0.068 0.000 1.204 378 V CB 0.431 32.223 31.823 -0.051 0.000 1.478 378 V HN 0.189 nan 8.190 nan 0.000 0.622 379 P HA 0.281 nan 4.420 nan 0.000 0.275 379 P C -0.017 177.305 177.300 0.035 0.000 1.266 379 P CA -0.254 62.831 63.100 -0.026 0.000 0.793 379 P CB 0.762 32.498 31.700 0.058 0.000 1.074 380 F N -0.447 119.589 119.950 0.145 0.000 2.607 380 F HA 0.185 4.705 4.527 -0.011 0.000 0.374 380 F C 1.770 177.636 175.800 0.111 0.000 1.104 380 F CA 1.237 59.307 58.000 0.117 0.000 1.296 380 F CB -1.255 37.865 39.000 0.200 0.000 1.085 380 F HN 0.612 nan 8.300 nan 0.000 0.584 381 A N 1.663 124.620 122.820 0.228 0.000 2.860 381 A HA -0.222 4.092 4.320 -0.010 0.000 0.267 381 A C 0.963 178.541 177.584 -0.010 0.000 1.421 381 A CA 0.619 52.716 52.037 0.100 0.000 0.831 381 A CB -2.503 16.565 19.000 0.112 0.000 1.041 381 A HN 1.148 nan 8.150 nan 0.000 0.623 382 S N -0.036 115.666 115.700 0.003 0.000 2.569 382 S HA 0.492 4.956 4.470 -0.010 0.000 0.274 382 S C 0.285 174.776 174.600 -0.182 0.000 1.353 382 S CA 0.466 58.632 58.200 -0.057 0.000 1.023 382 S CB 0.784 63.949 63.200 -0.058 0.000 0.876 382 S HN 1.775 nan 8.310 nan 0.000 0.540 383 R N 1.106 121.456 120.500 -0.251 0.000 2.651 383 R HA 0.652 4.986 4.340 -0.010 0.000 0.278 383 R C -1.937 174.162 176.300 -0.334 0.000 1.010 383 R CA -1.174 54.736 56.100 -0.317 0.000 0.896 383 R CB 0.506 30.586 30.300 -0.366 0.000 1.211 383 R HN 0.668 nan 8.270 nan 0.000 0.456 384 L N 2.589 123.661 121.223 -0.251 0.000 2.325 384 L HA 0.541 4.875 4.340 -0.010 0.000 0.281 384 L C -1.641 175.224 176.870 -0.009 0.000 1.004 384 L CA -0.623 54.125 54.840 -0.152 0.000 0.823 384 L CB 1.081 43.109 42.059 -0.052 0.000 1.236 384 L HN 0.481 nan 8.230 nan 0.000 0.415 385 Y N 4.468 124.829 120.300 0.100 0.000 2.331 385 Y HA 0.580 5.123 4.550 -0.011 0.000 0.338 385 Y C -0.149 175.830 175.900 0.131 0.000 0.992 385 Y CA -1.316 56.882 58.100 0.162 0.000 1.121 385 Y CB 1.764 40.393 38.460 0.282 0.000 1.184 385 Y HN 0.279 nan 8.280 nan 0.000 0.469 386 V N 4.359 124.455 119.914 0.303 0.000 2.347 386 V HA 0.368 4.482 4.120 -0.010 0.000 0.280 386 V C -0.247 176.008 176.094 0.269 0.000 1.021 386 V CA -0.970 61.473 62.300 0.237 0.000 0.847 386 V CB 1.012 32.987 31.823 0.253 0.000 0.990 386 V HN 0.706 nan 8.190 nan 0.000 0.444 387 E N 4.124 124.434 120.200 0.183 0.000 2.202 387 E HA 0.669 5.013 4.350 -0.010 0.000 0.272 387 E C -0.718 175.951 176.600 0.114 0.000 0.951 387 E CA -0.704 55.799 56.400 0.172 0.000 0.813 387 E CB 2.587 32.369 29.700 0.137 0.000 1.151 387 E HN 0.589 nan 8.360 nan 0.000 0.398 388 M N 3.895 123.591 119.600 0.159 0.000 2.465 388 M HA 0.512 4.987 4.480 -0.010 0.000 0.316 388 M C -1.360 174.982 176.300 0.070 0.000 1.121 388 M CA -0.464 54.859 55.300 0.039 0.000 0.934 388 M CB 1.321 33.899 32.600 -0.036 0.000 1.692 388 M HN 0.651 nan 8.290 nan 0.000 0.444 389 M N 1.932 121.552 119.600 0.032 0.000 2.575 389 M HA 0.635 5.109 4.480 -0.010 0.000 0.284 389 M C -1.832 174.481 176.300 0.022 0.000 1.253 389 M CA -0.916 54.406 55.300 0.036 0.000 0.861 389 M CB 2.294 34.913 32.600 0.033 0.000 1.733 389 M HN 0.594 nan 8.290 nan 0.000 0.462 390 Q N 1.205 121.019 119.800 0.023 0.000 2.330 390 Q HA 0.690 5.024 4.340 -0.010 0.000 0.269 390 Q C -1.991 174.015 176.000 0.011 0.000 1.022 390 Q CA -0.153 55.660 55.803 0.017 0.000 0.796 390 Q CB 2.096 30.846 28.738 0.020 0.000 1.271 390 Q HN 0.930 nan 8.270 nan 0.000 0.450 391 c N 2.342 120.946 118.600 0.008 0.000 2.771 391 c HA 0.362 4.926 4.570 -0.010 0.000 0.333 391 c C 1.512 175.604 174.090 0.004 0.000 1.267 391 c CA -0.552 55.780 56.329 0.005 0.000 1.721 391 c CB 1.928 44.440 42.510 0.003 0.000 2.222 391 c HN 1.057 nan 8.230 nan 0.000 0.485 392 Q N 1.105 120.907 119.800 0.002 0.000 1.975 392 Q HA -0.153 4.182 4.340 -0.010 0.000 0.205 392 Q C 1.961 177.962 176.000 0.002 0.000 0.990 392 Q CA 2.480 58.283 55.803 0.001 0.000 0.845 392 Q CB -0.245 28.493 28.738 0.000 0.000 0.913 392 Q HN 0.910 nan 8.270 nan 0.000 0.420 393 A N -0.641 122.180 122.820 0.001 0.000 2.238 393 A HA 0.041 4.355 4.320 -0.010 0.000 0.208 393 A C 0.215 177.801 177.584 0.002 0.000 1.177 393 A CA 0.401 52.439 52.037 0.002 0.000 0.804 393 A CB 0.053 19.053 19.000 0.001 0.000 0.823 393 A HN 0.306 nan 8.150 nan 0.000 0.482 394 E N -1.118 119.084 120.200 0.003 0.000 2.234 394 E HA 0.496 4.840 4.350 -0.010 0.000 0.266 394 E C 0.163 176.767 176.600 0.005 0.000 0.877 394 E CA -0.428 55.975 56.400 0.004 0.000 0.758 394 E CB 1.342 31.044 29.700 0.003 0.000 1.170 394 E HN 0.169 nan 8.360 nan 0.000 0.415 395 Q N 1.601 121.404 119.800 0.006 0.000 2.269 395 Q HA 0.140 4.474 4.340 -0.010 0.000 0.201 395 Q C -0.176 175.830 176.000 0.010 0.000 0.946 395 Q CA 0.785 56.592 55.803 0.007 0.000 0.877 395 Q CB 0.327 29.070 28.738 0.007 0.000 0.963 395 Q HN 0.525 nan 8.270 nan 0.000 0.472 396 E N 1.284 121.489 120.200 0.009 0.000 2.319 396 E HA 0.204 4.549 4.350 -0.010 0.000 0.268 396 E C -2.404 174.200 176.600 0.007 0.000 1.050 396 E CA -2.345 54.061 56.400 0.010 0.000 0.878 396 E CB 0.797 30.503 29.700 0.010 0.000 1.066 396 E HN -0.038 nan 8.360 nan 0.000 0.406 397 P HA 0.082 nan 4.420 nan 0.000 0.271 397 P C -0.815 176.474 177.300 -0.017 0.000 1.218 397 P CA 0.181 63.280 63.100 -0.001 0.000 0.780 397 P CB 0.490 32.189 31.700 -0.003 0.000 0.901 398 L N 2.469 123.678 121.223 -0.024 0.000 2.296 398 L HA 0.401 4.735 4.340 -0.010 0.000 0.286 398 L C -0.107 176.717 176.870 -0.078 0.000 1.023 398 L CA -1.188 53.628 54.840 -0.041 0.000 0.812 398 L CB 1.730 43.774 42.059 -0.025 0.000 1.223 398 L HN 0.076 nan 8.230 nan 0.000 0.421 399 V N 3.875 123.701 119.914 -0.146 0.000 2.546 399 V HA 0.463 4.577 4.120 -0.010 0.000 0.284 399 V C 0.119 176.080 176.094 -0.221 0.000 1.050 399 V CA -0.430 61.716 62.300 -0.258 0.000 0.981 399 V CB 1.544 33.044 31.823 -0.537 0.000 0.990 399 V HN 0.757 nan 8.190 nan 0.000 0.474 400 R N 2.843 123.250 120.500 -0.154 0.000 2.725 400 R HA 0.787 5.121 4.340 -0.010 0.000 0.277 400 R C -2.191 174.078 176.300 -0.050 0.000 0.987 400 R CA -0.511 55.534 56.100 -0.091 0.000 0.901 400 R CB 2.372 32.663 30.300 -0.015 0.000 1.207 400 R HN 0.496 nan 8.270 nan 0.000 0.463 401 V N 4.965 124.858 119.914 -0.034 0.000 2.588 401 V HA 0.489 4.604 4.120 -0.010 0.000 0.304 401 V C -1.067 175.060 176.094 0.054 0.000 1.042 401 V CA -0.787 61.523 62.300 0.018 0.000 0.877 401 V CB 1.724 33.535 31.823 -0.021 0.000 0.996 401 V HN 0.572 nan 8.190 nan 0.000 0.425 402 L N 5.418 126.707 121.223 0.109 0.000 2.346 402 L HA 0.676 5.010 4.340 -0.010 0.000 0.276 402 L C -0.377 176.479 176.870 -0.023 0.000 1.006 402 L CA -0.449 54.432 54.840 0.067 0.000 0.817 402 L CB 2.050 44.199 42.059 0.149 0.000 1.272 402 L HN 0.362 nan 8.230 nan 0.000 0.421 403 V N 3.391 123.286 119.914 -0.031 0.000 2.326 403 V HA 0.350 4.464 4.120 -0.010 0.000 0.281 403 V C -0.019 176.020 176.094 -0.092 0.000 1.015 403 V CA -0.767 61.506 62.300 -0.045 0.000 0.823 403 V CB 0.939 32.806 31.823 0.072 0.000 1.009 403 V HN 0.870 nan 8.190 nan 0.000 0.436 404 N N 4.348 122.957 118.700 -0.152 0.000 2.727 404 N HA -0.207 4.527 4.740 -0.010 0.000 0.249 404 N C 0.236 175.711 175.510 -0.058 0.000 1.048 404 N CA 1.224 54.233 53.050 -0.069 0.000 0.714 404 N CB -0.593 37.842 38.487 -0.086 0.000 0.959 404 N HN 0.973 nan 8.380 nan 0.000 0.544 405 D N -2.732 117.619 120.400 -0.080 0.000 2.876 405 D HA -0.193 4.441 4.640 -0.010 0.000 0.196 405 D C 0.350 176.637 176.300 -0.022 0.000 1.014 405 D CA 1.149 55.148 54.000 -0.002 0.000 1.012 405 D CB -0.886 39.947 40.800 0.055 0.000 1.080 405 D HN 0.674 nan 8.370 nan 0.000 0.438 406 R N 1.228 121.694 120.500 -0.057 0.000 2.265 406 R HA 0.451 4.785 4.340 -0.010 0.000 0.319 406 R C -0.221 176.087 176.300 0.013 0.000 1.006 406 R CA -0.459 55.622 56.100 -0.032 0.000 0.880 406 R CB 0.982 31.249 30.300 -0.055 0.000 1.077 406 R HN -0.158 nan 8.270 nan 0.000 0.454 407 V N 5.427 125.356 119.914 0.025 0.000 2.529 407 V HA 0.079 4.194 4.120 -0.010 0.000 0.292 407 V C -0.011 176.096 176.094 0.022 0.000 1.028 407 V CA -0.092 62.224 62.300 0.028 0.000 1.074 407 V CB 1.262 33.101 31.823 0.025 0.000 0.958 407 V HN 0.489 nan 8.190 nan 0.000 0.481 408 V N 7.732 127.646 119.914 0.000 0.000 2.376 408 V HA 0.332 4.447 4.120 -0.010 0.000 0.287 408 V C -2.251 173.812 176.094 -0.051 0.000 1.015 408 V CA -1.884 60.399 62.300 -0.028 0.000 0.834 408 V CB 1.700 33.467 31.823 -0.094 0.000 1.001 408 V HN 0.764 nan 8.190 nan 0.000 0.428 409 P HA 0.128 nan 4.420 nan 0.000 0.265 409 P C -0.095 177.125 177.300 -0.133 0.000 1.193 409 P CA 0.089 63.130 63.100 -0.098 0.000 0.765 409 P CB 0.451 32.076 31.700 -0.126 0.000 0.823 410 L N 3.595 124.759 121.223 -0.099 0.000 2.467 410 L HA 0.147 4.481 4.340 -0.010 0.000 0.270 410 L C 0.798 177.581 176.870 -0.144 0.000 1.205 410 L CA 0.143 54.976 54.840 -0.012 0.000 0.828 410 L CB -0.151 41.943 42.059 0.059 0.000 1.101 410 L HN 0.513 nan 8.230 nan 0.000 0.479 411 H N -0.576 118.532 119.070 0.063 0.000 2.621 411 H HA 0.513 5.064 4.556 -0.010 0.000 0.360 411 H C 0.678 176.037 175.328 0.051 0.000 1.163 411 H CA 0.338 56.409 56.048 0.039 0.000 1.194 411 H CB 1.877 31.641 29.762 0.003 0.000 1.649 411 H HN 0.736 nan 8.280 nan 0.000 0.532 412 G N -0.007 108.877 108.800 0.140 0.000 2.176 412 G HA2 -0.229 3.726 3.960 -0.010 0.000 0.232 412 G HA3 -0.229 3.726 3.960 -0.010 0.000 0.232 412 G C -0.005 174.926 174.900 0.051 0.000 0.986 412 G CA -0.038 45.105 45.100 0.072 0.000 0.643 412 G HN 1.025 nan 8.290 nan 0.000 0.522 413 c N -2.708 115.930 118.600 0.063 0.000 3.311 413 c HA 0.795 5.360 4.570 -0.010 0.000 0.325 413 c C -2.823 171.289 174.090 0.036 0.000 1.352 413 c CA -1.813 54.552 56.329 0.060 0.000 1.308 413 c CB 1.246 43.825 42.510 0.116 0.000 1.619 413 c HN 0.179 nan 8.230 nan 0.000 0.469 414 P HA 0.301 nan 4.420 nan 0.000 0.268 414 P C 0.158 177.460 177.300 0.002 0.000 1.541 414 P CA 0.131 63.238 63.100 0.011 0.000 1.093 414 P CB -0.020 31.687 31.700 0.012 0.000 1.551 415 V N 1.282 121.185 119.914 -0.018 0.000 2.637 415 V HA 0.213 4.328 4.120 -0.010 0.000 0.296 415 V C 0.709 176.787 176.094 -0.028 0.000 1.046 415 V CA -0.733 61.547 62.300 -0.033 0.000 1.066 415 V CB 0.135 31.914 31.823 -0.074 0.000 0.968 415 V HN 0.412 nan 8.190 nan 0.000 0.483 416 D N 3.733 124.119 120.400 -0.023 0.000 2.451 416 D HA 0.511 5.146 4.640 -0.010 0.000 0.259 416 D C 0.892 177.180 176.300 -0.020 0.000 1.201 416 D CA -0.247 53.742 54.000 -0.017 0.000 1.028 416 D CB 1.254 42.046 40.800 -0.012 0.000 1.095 416 D HN 0.638 nan 8.370 nan 0.000 0.539 417 A N -0.512 122.301 122.820 -0.013 0.000 2.235 417 A HA 0.107 4.421 4.320 -0.010 0.000 0.208 417 A C 1.663 179.242 177.584 -0.009 0.000 1.172 417 A CA 0.237 52.268 52.037 -0.010 0.000 0.786 417 A CB -0.755 18.243 19.000 -0.004 0.000 0.804 417 A HN 0.528 nan 8.150 nan 0.000 0.479 418 L N -1.666 119.551 121.223 -0.011 0.000 2.667 418 L HA 0.292 4.627 4.340 -0.010 0.000 0.232 418 L C 1.504 178.365 176.870 -0.015 0.000 1.138 418 L CA 0.554 55.389 54.840 -0.008 0.000 0.921 418 L CB 0.211 42.267 42.059 -0.005 0.000 1.180 418 L HN 0.502 nan 8.230 nan 0.000 0.487 419 G N 0.655 109.439 108.800 -0.027 0.000 2.176 419 G HA2 -0.225 3.729 3.960 -0.010 0.000 0.232 419 G HA3 -0.225 3.729 3.960 -0.010 0.000 0.232 419 G C 0.235 175.103 174.900 -0.054 0.000 0.986 419 G CA -0.338 44.738 45.100 -0.040 0.000 0.643 419 G HN 0.376 nan 8.290 nan 0.000 0.522 420 R N -0.977 119.495 120.500 -0.047 0.000 2.787 420 R HA 0.818 5.152 4.340 -0.010 0.000 0.271 420 R C -0.446 175.827 176.300 -0.044 0.000 0.993 420 R CA -0.355 55.709 56.100 -0.060 0.000 0.993 420 R CB 1.684 31.956 30.300 -0.047 0.000 1.155 420 R HN 0.201 nan 8.270 nan 0.000 0.486 421 c N 0.250 118.820 118.600 -0.050 0.000 2.994 421 c HA 0.432 4.997 4.570 -0.010 0.000 0.304 421 c C 0.347 174.436 174.090 -0.002 0.000 1.273 421 c CA -0.837 55.494 56.329 0.002 0.000 1.537 421 c CB 2.075 44.631 42.510 0.077 0.000 2.001 421 c HN 0.943 nan 8.230 nan 0.000 0.471 422 T N 0.289 114.855 114.554 0.021 0.000 2.932 422 T HA 0.077 4.422 4.350 -0.010 0.000 0.312 422 T C 1.325 176.056 174.700 0.051 0.000 1.071 422 T CA 0.105 62.217 62.100 0.020 0.000 1.128 422 T CB 0.505 69.387 68.868 0.022 0.000 0.984 422 T HN 0.765 nan 8.240 nan 0.000 0.549 423 R N 1.423 121.938 120.500 0.025 0.000 2.113 423 R HA -0.188 4.146 4.340 -0.010 0.000 0.244 423 R C 1.422 177.779 176.300 0.094 0.000 1.142 423 R CA 2.548 58.678 56.100 0.050 0.000 0.953 423 R CB -0.800 29.490 30.300 -0.016 0.000 0.860 423 R HN 0.801 nan 8.270 nan 0.000 0.438 424 D N -0.402 120.029 120.400 0.052 0.000 2.117 424 D HA -0.125 4.510 4.640 -0.010 0.000 0.197 424 D C 1.960 178.287 176.300 0.045 0.000 0.987 424 D CA 1.894 55.917 54.000 0.037 0.000 0.829 424 D CB -0.244 40.569 40.800 0.022 0.000 0.961 424 D HN 0.377 nan 8.370 nan 0.000 0.460 425 S N -0.281 115.456 115.700 0.063 0.000 2.387 425 S HA -0.138 4.326 4.470 -0.010 0.000 0.226 425 S C 2.037 176.694 174.600 0.095 0.000 1.026 425 S CA 0.246 58.483 58.200 0.061 0.000 0.972 425 S CB -0.710 62.524 63.200 0.057 0.000 0.814 425 S HN 0.219 nan 8.310 nan 0.000 0.477 426 F N 2.776 122.714 119.950 -0.020 0.000 2.095 426 F HA -0.036 4.485 4.527 -0.008 0.000 0.298 426 F C 2.210 178.001 175.800 -0.014 0.000 1.104 426 F CA 1.400 59.389 58.000 -0.018 0.000 1.232 426 F CB -0.674 38.307 39.000 -0.031 0.000 0.987 426 F HN 0.085 nan 8.300 nan 0.000 0.475 427 V N 1.438 121.308 119.914 -0.074 0.000 2.307 427 V HA -0.273 3.842 4.120 -0.010 0.000 0.245 427 V C 2.694 178.692 176.094 -0.160 0.000 1.045 427 V CA 2.173 64.365 62.300 -0.179 0.000 1.024 427 V CB -0.805 30.991 31.823 -0.046 0.000 0.651 427 V HN 0.343 nan 8.190 nan 0.000 0.449 428 R N 0.642 121.093 120.500 -0.082 0.000 2.103 428 R HA -0.182 4.153 4.340 -0.010 0.000 0.242 428 R C 2.298 178.550 176.300 -0.079 0.000 1.142 428 R CA 2.047 58.110 56.100 -0.062 0.000 0.960 428 R CB -0.967 29.317 30.300 -0.027 0.000 0.858 428 R HN 0.529 nan 8.270 nan 0.000 0.439 429 G N 1.278 110.019 108.800 -0.099 0.000 2.485 429 G HA2 -0.193 3.761 3.960 -0.010 0.000 0.221 429 G HA3 -0.193 3.761 3.960 -0.010 0.000 0.221 429 G C 1.241 176.067 174.900 -0.123 0.000 1.115 429 G CA 0.478 45.521 45.100 -0.095 0.000 0.751 429 G HN 0.318 nan 8.290 nan 0.000 0.567 430 L N 2.391 123.486 121.223 -0.215 0.000 2.862 430 L HA 0.086 4.420 4.340 -0.010 0.000 0.240 430 L C 2.310 179.147 176.870 -0.055 0.000 1.283 430 L CA 0.117 54.856 54.840 -0.168 0.000 1.117 430 L CB -0.066 41.810 42.059 -0.305 0.000 1.444 430 L HN 0.297 nan 8.230 nan 0.000 0.456 431 S N -0.422 115.266 115.700 -0.020 0.000 2.419 431 S HA -0.258 4.206 4.470 -0.010 0.000 0.235 431 S C 1.739 176.365 174.600 0.043 0.000 1.019 431 S CA 0.845 59.047 58.200 0.003 0.000 0.982 431 S CB -0.475 62.733 63.200 0.012 0.000 0.789 431 S HN 0.559 nan 8.310 nan 0.000 0.490 432 F N 3.081 123.006 119.950 -0.042 0.000 2.051 432 F HA 0.066 4.588 4.527 -0.009 0.000 0.296 432 F C 2.564 178.352 175.800 -0.020 0.000 1.122 432 F CA 1.203 59.190 58.000 -0.022 0.000 1.201 432 F CB -0.973 38.019 39.000 -0.013 0.000 0.978 432 F HN 0.251 nan 8.300 nan 0.000 0.472 433 A N 0.852 123.700 122.820 0.046 0.000 1.902 433 A HA -0.183 4.132 4.320 -0.010 0.000 0.217 433 A C 2.291 179.801 177.584 -0.124 0.000 1.181 433 A CA 1.723 53.712 52.037 -0.079 0.000 0.623 433 A CB -0.806 18.214 19.000 0.032 0.000 0.818 433 A HN 0.507 nan 8.150 nan 0.000 0.443 434 R N 0.352 120.804 120.500 -0.081 0.000 2.127 434 R HA -0.108 4.226 4.340 -0.010 0.000 0.238 434 R C 2.163 178.410 176.300 -0.090 0.000 1.134 434 R CA 1.628 57.683 56.100 -0.074 0.000 0.975 434 R CB -0.404 29.861 30.300 -0.058 0.000 0.865 434 R HN 0.692 nan 8.270 nan 0.000 0.447 435 S N -0.993 114.637 115.700 -0.116 0.000 2.593 435 S HA 0.153 4.617 4.470 -0.010 0.000 0.217 435 S C 1.290 175.808 174.600 -0.137 0.000 0.966 435 S CA 0.285 58.419 58.200 -0.110 0.000 0.914 435 S CB 0.815 63.959 63.200 -0.092 0.000 0.776 435 S HN 0.518 nan 8.310 nan 0.000 0.523 436 G N 0.645 109.333 108.800 -0.187 0.000 2.141 436 G HA2 0.074 4.028 3.960 -0.010 0.000 0.231 436 G HA3 0.074 4.028 3.960 -0.010 0.000 0.231 436 G C 1.023 175.763 174.900 -0.266 0.000 0.984 436 G CA 0.176 45.170 45.100 -0.175 0.000 0.660 436 G HN 1.461 nan 8.290 nan 0.000 0.525 437 G N 0.556 108.976 108.800 -0.633 0.000 2.660 437 G HA2 -0.352 3.602 3.960 -0.010 0.000 0.338 437 G HA3 -0.352 3.602 3.960 -0.010 0.000 0.338 437 G C 0.427 175.098 174.900 -0.382 0.000 1.336 437 G CA 1.020 45.423 45.100 -1.161 0.000 0.990 437 G HN 0.880 nan 8.290 nan 0.000 0.537 438 D N -0.042 120.272 120.400 -0.143 0.000 2.615 438 D HA 0.098 4.732 4.640 -0.010 0.000 0.236 438 D C 1.239 177.548 176.300 0.014 0.000 1.233 438 D CA -0.285 53.714 54.000 -0.002 0.000 0.829 438 D CB -0.165 40.670 40.800 0.058 0.000 1.024 438 D HN 0.524 nan 8.370 nan 0.000 0.490 439 W N 1.882 123.110 121.300 -0.121 0.000 2.350 439 W HA -0.205 4.449 4.660 -0.010 0.000 0.289 439 W C 1.668 178.160 176.519 -0.045 0.000 1.215 439 W CA 1.485 58.775 57.345 -0.091 0.000 1.236 439 W CB 0.152 29.577 29.460 -0.058 0.000 1.130 439 W HN 0.075 nan 8.180 nan 0.000 0.541 440 A N 0.631 123.519 122.820 0.113 0.000 2.024 440 A HA -0.232 4.082 4.320 -0.010 0.000 0.220 440 A C 1.666 179.238 177.584 -0.019 0.000 1.164 440 A CA 1.788 53.888 52.037 0.105 0.000 0.643 440 A CB -0.754 18.308 19.000 0.102 0.000 0.806 440 A HN 0.490 nan 8.150 nan 0.000 0.451 441 E N -1.136 118.989 120.200 -0.124 0.000 2.502 441 E HA -0.012 4.332 4.350 -0.010 0.000 0.194 441 E C 1.259 177.653 176.600 -0.345 0.000 1.062 441 E CA 0.097 56.400 56.400 -0.161 0.000 0.867 441 E CB -0.319 29.319 29.700 -0.102 0.000 0.888 441 E HN 0.662 nan 8.360 nan 0.000 0.510 442 c N 0.714 118.896 118.600 -0.696 0.000 2.422 442 c HA -0.047 4.517 4.570 -0.010 0.000 0.286 442 c C 0.437 173.812 174.090 -1.192 0.000 1.412 442 c CA 0.353 55.969 56.329 -1.188 0.000 1.786 442 c CB -1.153 40.107 42.510 -2.084 0.000 1.835 442 c HN 0.157 nan 8.230 nan 0.000 0.533 443 F N -0.101 119.750 119.950 -0.165 0.000 2.529 443 F HA 0.617 5.138 4.527 -0.009 0.000 0.320 443 F C 0.459 176.221 175.800 -0.063 0.000 1.118 443 F CA -1.037 56.903 58.000 -0.100 0.000 0.915 443 F CB 0.407 39.359 39.000 -0.080 0.000 1.161 443 F HN -0.028 nan 8.300 nan 0.000 0.445 444 A N 0.000 122.893 122.820 0.122 0.000 2.254 444 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 444 A CA 0.000 52.073 52.037 0.061 0.000 0.836 444 A CB 0.000 19.018 19.000 0.030 0.000 0.831 444 A HN 0.000 nan 8.150 nan 0.000 0.486