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 2a7x_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPAFHPGELN VYSAPGDVAD VSRALRLTGR RVMLVPTMGA LHEGHLALVR DATA SEQUENCE AAKRVPGSVV VVSIFVNPMQ FGAGGXXXXX XXXXDDDLAQ LRAEGVEIAF DATA SEQUENCE TPTTAAMYPD GLRTTVQPGP LAAELEGGPR PTHFAGVLTV VLKLLQIVRP DATA SEQUENCE DRVFFGEKDY QQLVLIRQLV ADFNLDVAVV GVPTVREADG LAMSSRNRYL DATA SEQUENCE DPAQRAAAVA LSAALTAAAH AATAGAQAAL DAARAVLDAA PGVAVDYLEL DATA SEQUENCE RDIGLGPMPL NGSGRLLVAA RLGTTRLLDN IAIEIG 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.110 176.117 -0.012 0.000 1.063 3 I CA 0.000 61.276 61.300 -0.039 0.000 1.566 3 I CB 0.000 37.970 38.000 -0.050 0.000 1.214 4 P HA 0.268 nan 4.420 nan 0.000 0.269 4 P C -0.304 177.054 177.300 0.097 0.000 1.211 4 P CA -0.345 62.797 63.100 0.069 0.000 0.781 4 P CB 0.503 32.265 31.700 0.103 0.000 0.877 5 A N 1.560 124.444 122.820 0.108 0.000 2.462 5 A HA 0.382 4.215 4.320 -0.811 0.000 0.243 5 A C -0.581 177.035 177.584 0.054 0.000 1.076 5 A CA -0.095 51.935 52.037 -0.011 0.000 0.773 5 A CB -0.439 18.516 19.000 -0.075 0.000 1.010 5 A HN 0.535 nan 8.150 nan 0.000 0.493 6 F N 3.014 122.824 119.950 -0.234 0.000 2.518 6 F HA 0.449 4.489 4.527 -0.812 0.000 0.323 6 F C -0.533 175.062 175.800 -0.342 0.000 1.129 6 F CA -0.587 57.323 58.000 -0.151 0.000 0.920 6 F CB 1.474 40.468 39.000 -0.009 0.000 1.160 6 F HN 0.621 nan 8.300 nan 0.000 0.440 7 H N 6.417 125.078 119.070 -0.681 0.000 2.623 7 H HA 0.304 4.373 4.556 -0.811 0.000 0.299 7 H C -2.507 172.323 175.328 -0.830 0.000 1.052 7 H CA -1.948 53.781 56.048 -0.532 0.000 1.231 7 H CB 0.950 30.536 29.762 -0.294 0.000 1.389 7 H HN 0.348 nan 8.280 nan 0.000 0.469 8 P HA 0.011 nan 4.420 nan 0.000 0.266 8 P C 1.117 178.340 177.300 -0.129 0.000 1.195 8 P CA 0.674 63.633 63.100 -0.235 0.000 0.768 8 P CB 0.631 32.371 31.700 0.066 0.000 0.838 9 G N 0.436 109.202 108.800 -0.058 0.000 2.155 9 G HA2 -0.205 3.268 3.960 -0.811 0.000 0.257 9 G HA3 -0.205 3.268 3.960 -0.811 0.000 0.257 9 G C 0.032 174.897 174.900 -0.057 0.000 0.983 9 G CA 0.022 45.105 45.100 -0.028 0.000 0.676 9 G HN 0.558 nan 8.290 nan 0.000 0.528 10 E N -1.168 118.966 120.200 -0.109 0.000 2.359 10 E HA 0.600 4.463 4.350 -0.811 0.000 0.266 10 E C -0.266 176.278 176.600 -0.094 0.000 0.920 10 E CA -1.252 55.089 56.400 -0.098 0.000 0.788 10 E CB 1.795 31.427 29.700 -0.113 0.000 1.279 10 E HN 0.227 nan 8.360 nan 0.000 0.438 11 L N 2.025 123.207 121.223 -0.067 0.000 2.410 11 L HA 0.191 4.044 4.340 -0.811 0.000 0.273 11 L C -0.484 176.337 176.870 -0.082 0.000 1.152 11 L CA 0.291 55.101 54.840 -0.050 0.000 0.855 11 L CB 0.071 42.104 42.059 -0.042 0.000 1.129 11 L HN 0.289 nan 8.230 nan 0.000 0.463 12 N N 4.381 123.034 118.700 -0.080 0.000 2.354 12 N HA 0.399 4.653 4.740 -0.811 0.000 0.287 12 N C -1.497 173.809 175.510 -0.340 0.000 1.016 12 N CA -0.490 52.436 53.050 -0.206 0.000 0.871 12 N CB 2.331 40.760 38.487 -0.096 0.000 1.299 12 N HN 0.325 nan 8.380 nan 0.000 0.482 13 V N 3.127 122.777 119.914 -0.440 0.000 2.459 13 V HA 0.495 4.128 4.120 -0.811 0.000 0.295 13 V C -1.001 174.813 176.094 -0.466 0.000 1.029 13 V CA -0.500 61.621 62.300 -0.297 0.000 0.874 13 V CB 0.549 32.300 31.823 -0.121 0.000 0.985 13 V HN 0.532 nan 8.190 nan 0.000 0.438 14 Y N 1.627 122.025 120.300 0.163 0.000 2.512 14 Y HA 0.462 4.526 4.550 -0.811 0.000 0.348 14 Y C 0.958 177.019 175.900 0.268 0.000 0.990 14 Y CA -0.667 57.542 58.100 0.182 0.000 1.033 14 Y CB 2.588 41.141 38.460 0.156 0.000 1.259 14 Y HN 0.488 nan 8.280 nan 0.000 0.461 15 S N 0.439 116.357 115.700 0.363 0.000 2.549 15 S HA 0.311 4.294 4.470 -0.811 0.000 0.225 15 S C 0.436 175.223 174.600 0.312 0.000 1.039 15 S CA -0.043 58.307 58.200 0.251 0.000 0.942 15 S CB 0.536 63.804 63.200 0.113 0.000 0.881 15 S HN 0.658 nan 8.310 nan 0.000 0.503 16 A N 2.699 125.695 122.820 0.294 0.000 2.320 16 A HA 0.560 4.393 4.320 -0.811 0.000 0.287 16 A C -1.728 175.978 177.584 0.203 0.000 1.181 16 A CA -1.449 50.712 52.037 0.206 0.000 0.831 16 A CB 0.276 19.342 19.000 0.110 0.000 1.102 16 A HN 0.041 nan 8.150 nan 0.000 0.513 17 P HA -0.173 nan 4.420 nan 0.000 0.216 17 P C 1.727 178.929 177.300 -0.164 0.000 1.153 17 P CA 2.073 65.163 63.100 -0.016 0.000 0.858 17 P CB 0.181 31.898 31.700 0.029 0.000 0.789 18 G N -0.617 108.128 108.800 -0.091 0.000 2.432 18 G HA2 -0.242 3.232 3.960 -0.811 0.000 0.219 18 G HA3 -0.242 3.232 3.960 -0.811 0.000 0.219 18 G C 1.208 176.007 174.900 -0.169 0.000 1.135 18 G CA 0.877 45.907 45.100 -0.116 0.000 0.767 18 G HN 0.190 nan 8.290 nan 0.000 0.550 19 D N 0.122 120.421 120.400 -0.170 0.000 2.103 19 D HA -0.055 4.099 4.640 -0.811 0.000 0.199 19 D C 2.804 178.791 176.300 -0.521 0.000 0.978 19 D CA 0.582 54.420 54.000 -0.271 0.000 0.829 19 D CB -0.444 40.265 40.800 -0.151 0.000 0.981 19 D HN 0.173 nan 8.370 nan 0.000 0.464 20 V N 1.404 120.999 119.914 -0.532 0.000 2.407 20 V HA -0.209 3.424 4.120 -0.811 0.000 0.248 20 V C 2.478 178.293 176.094 -0.465 0.000 1.055 20 V CA 1.690 63.621 62.300 -0.615 0.000 1.049 20 V CB -0.790 30.577 31.823 -0.760 0.000 0.662 20 V HN 0.168 nan 8.190 nan 0.000 0.455 21 A N 0.007 122.597 122.820 -0.383 0.000 1.902 21 A HA -0.251 3.582 4.320 -0.811 0.000 0.217 21 A C 2.001 179.440 177.584 -0.241 0.000 1.181 21 A CA 2.087 53.959 52.037 -0.276 0.000 0.623 21 A CB -0.579 18.292 19.000 -0.214 0.000 0.818 21 A HN 0.534 nan 8.150 nan 0.000 0.443 22 D N -0.490 119.763 120.400 -0.244 0.000 2.144 22 D HA -0.066 4.088 4.640 -0.811 0.000 0.200 22 D C 2.050 178.209 176.300 -0.235 0.000 0.978 22 D CA 1.292 55.170 54.000 -0.203 0.000 0.833 22 D CB -0.320 40.374 40.800 -0.175 0.000 0.961 22 D HN 0.224 nan 8.370 nan 0.000 0.470 23 V N 0.464 120.182 119.914 -0.326 0.000 2.379 23 V HA -0.166 3.468 4.120 -0.811 0.000 0.245 23 V C 2.553 178.437 176.094 -0.350 0.000 1.044 23 V CA 1.592 63.680 62.300 -0.353 0.000 1.036 23 V CB -0.360 31.191 31.823 -0.452 0.000 0.664 23 V HN 0.179 nan 8.190 nan 0.000 0.453 24 S N -0.089 115.423 115.700 -0.312 0.000 2.356 24 S HA -0.261 3.723 4.470 -0.811 0.000 0.223 24 S C 2.246 176.727 174.600 -0.199 0.000 1.032 24 S CA 1.988 60.038 58.200 -0.249 0.000 1.005 24 S CB -0.328 62.744 63.200 -0.213 0.000 0.867 24 S HN 0.550 nan 8.310 nan 0.000 0.449 25 R N 0.491 120.883 120.500 -0.179 0.000 2.091 25 R HA -0.065 3.788 4.340 -0.811 0.000 0.238 25 R C 2.358 178.578 176.300 -0.132 0.000 1.136 25 R CA 1.515 57.533 56.100 -0.137 0.000 0.959 25 R CB -0.737 29.489 30.300 -0.123 0.000 0.856 25 R HN 0.467 nan 8.270 nan 0.000 0.437 26 A N 0.968 123.695 122.820 -0.155 0.000 1.933 26 A HA -0.104 3.729 4.320 -0.811 0.000 0.218 26 A C 2.205 179.702 177.584 -0.146 0.000 1.175 26 A CA 1.138 53.094 52.037 -0.136 0.000 0.628 26 A CB -0.443 18.475 19.000 -0.138 0.000 0.814 26 A HN 0.355 nan 8.150 nan 0.000 0.444 27 L N -1.451 119.647 121.223 -0.209 0.000 2.056 27 L HA -0.123 3.731 4.340 -0.811 0.000 0.207 27 L C 2.733 179.527 176.870 -0.126 0.000 1.078 27 L CA 1.458 56.174 54.840 -0.207 0.000 0.749 27 L CB -0.357 41.508 42.059 -0.322 0.000 0.901 27 L HN 0.308 nan 8.230 nan 0.000 0.433 28 R N 0.646 121.076 120.500 -0.118 0.000 2.120 28 R HA -0.123 3.730 4.340 -0.811 0.000 0.234 28 R C 2.081 178.345 176.300 -0.060 0.000 1.123 28 R CA 1.399 57.453 56.100 -0.077 0.000 0.975 28 R CB -0.614 29.642 30.300 -0.073 0.000 0.866 28 R HN 0.273 nan 8.270 nan 0.000 0.446 29 L N -0.014 121.170 121.223 -0.065 0.000 2.265 29 L HA -0.117 3.737 4.340 -0.811 0.000 0.215 29 L C 1.857 178.705 176.870 -0.038 0.000 1.117 29 L CA 1.738 56.548 54.840 -0.049 0.000 0.782 29 L CB -0.561 41.467 42.059 -0.052 0.000 0.914 29 L HN 0.415 nan 8.230 nan 0.000 0.441 30 T N -4.114 110.415 114.554 -0.041 0.000 3.148 30 T HA 0.171 4.035 4.350 -0.811 0.000 0.253 30 T C 1.432 176.121 174.700 -0.018 0.000 1.134 30 T CA 0.546 62.631 62.100 -0.026 0.000 1.051 30 T CB 0.433 69.288 68.868 -0.023 0.000 0.959 30 T HN 0.473 nan 8.240 nan 0.000 0.525 31 G N 1.582 110.369 108.800 -0.022 0.000 2.175 31 G HA2 -0.228 3.245 3.960 -0.811 0.000 0.244 31 G HA3 -0.228 3.245 3.960 -0.811 0.000 0.244 31 G C 0.141 175.035 174.900 -0.010 0.000 0.982 31 G CA -0.338 44.754 45.100 -0.013 0.000 0.641 31 G HN 0.641 nan 8.290 nan 0.000 0.527 32 R N 0.883 121.373 120.500 -0.017 0.000 2.316 32 R HA 0.413 4.267 4.340 -0.811 0.000 0.314 32 R C 0.639 176.930 176.300 -0.016 0.000 1.069 32 R CA -0.385 55.709 56.100 -0.011 0.000 0.959 32 R CB 0.600 30.890 30.300 -0.015 0.000 0.987 32 R HN 0.276 nan 8.270 nan 0.000 0.446 33 R N 1.466 121.967 120.500 0.002 0.000 2.490 33 R HA 0.181 4.034 4.340 -0.811 0.000 0.280 33 R C -0.261 176.046 176.300 0.012 0.000 1.077 33 R CA -0.256 55.849 56.100 0.009 0.000 1.065 33 R CB 0.934 31.251 30.300 0.027 0.000 1.003 33 R HN 0.267 nan 8.270 nan 0.000 0.470 34 V N 4.821 124.740 119.914 0.008 0.000 2.427 34 V HA 0.345 3.978 4.120 -0.811 0.000 0.286 34 V C 0.011 176.140 176.094 0.059 0.000 1.034 34 V CA -0.528 61.778 62.300 0.010 0.000 0.893 34 V CB 1.647 33.453 31.823 -0.029 0.000 0.982 34 V HN 0.627 nan 8.190 nan 0.000 0.452 35 M N 5.547 125.197 119.600 0.084 0.000 2.383 35 M HA 0.561 4.554 4.480 -0.811 0.000 0.325 35 M C -1.028 175.356 176.300 0.140 0.000 1.092 35 M CA -0.777 54.632 55.300 0.182 0.000 0.961 35 M CB 1.670 34.371 32.600 0.169 0.000 1.672 35 M HN 0.490 nan 8.290 nan 0.000 0.438 36 L N 3.616 124.955 121.223 0.194 0.000 2.341 36 L HA 0.696 4.549 4.340 -0.811 0.000 0.278 36 L C -1.260 175.687 176.870 0.129 0.000 1.005 36 L CA -0.447 54.465 54.840 0.120 0.000 0.818 36 L CB 1.707 43.815 42.059 0.081 0.000 1.259 36 L HN 0.470 nan 8.230 nan 0.000 0.418 37 V N 6.698 126.640 119.914 0.047 0.000 2.305 37 V HA 0.424 4.057 4.120 -0.811 0.000 0.275 37 V C -2.289 173.782 176.094 -0.038 0.000 1.020 37 V CA -1.320 60.969 62.300 -0.017 0.000 0.811 37 V CB 1.189 32.991 31.823 -0.034 0.000 1.031 37 V HN 0.705 nan 8.190 nan 0.000 0.439 38 P HA 0.386 nan 4.420 nan 0.000 0.276 38 P C -0.091 177.228 177.300 0.032 0.000 1.235 38 P CA 0.270 63.364 63.100 -0.011 0.000 0.772 38 P CB 0.931 32.635 31.700 0.006 0.000 0.871 39 T N -0.511 114.080 114.554 0.062 0.000 2.841 39 T HA 0.518 4.381 4.350 -0.811 0.000 0.296 39 T C 0.277 175.008 174.700 0.052 0.000 1.166 39 T CA -0.829 61.303 62.100 0.052 0.000 1.007 39 T CB 1.059 69.863 68.868 -0.108 0.000 1.253 39 T HN 0.138 nan 8.240 nan 0.000 0.511 40 M N 1.456 121.079 119.600 0.037 0.000 2.560 40 M HA 0.372 4.365 4.480 -0.811 0.000 0.297 40 M C 1.244 177.514 176.300 -0.051 0.000 1.201 40 M CA 0.131 55.440 55.300 0.015 0.000 0.973 40 M CB -0.314 32.319 32.600 0.054 0.000 1.401 40 M HN 1.227 nan 8.290 nan 0.000 0.497 41 G N 1.393 110.111 108.800 -0.137 0.000 2.645 41 G HA2 -0.140 3.334 3.960 -0.811 0.000 0.246 41 G HA3 -0.140 3.334 3.960 -0.811 0.000 0.246 41 G C 0.239 175.024 174.900 -0.191 0.000 1.322 41 G CA -0.079 44.915 45.100 -0.176 0.000 0.898 41 G HN 1.157 nan 8.290 nan 0.000 0.573 42 A N -2.133 120.620 122.820 -0.111 0.000 2.519 42 A HA -0.041 3.792 4.320 -0.811 0.000 0.297 42 A C 0.735 178.290 177.584 -0.048 0.000 1.472 42 A CA 1.708 53.721 52.037 -0.041 0.000 0.739 42 A CB -1.931 17.080 19.000 0.019 0.000 1.096 42 A HN 1.787 nan 8.150 nan 0.000 0.414 43 L N 0.745 121.876 121.223 -0.154 0.000 2.426 43 L HA 0.584 4.437 4.340 -0.811 0.000 0.271 43 L C 0.921 177.838 176.870 0.079 0.000 1.169 43 L CA 0.247 54.953 54.840 -0.223 0.000 0.836 43 L CB 0.500 42.427 42.059 -0.220 0.000 1.112 43 L HN 0.890 nan 8.230 nan 0.000 0.465 44 H N -1.195 118.105 119.070 0.384 0.000 3.038 44 H HA 0.324 4.393 4.556 -0.811 0.000 0.289 44 H C 0.073 175.477 175.328 0.127 0.000 1.510 44 H CA -0.868 55.281 56.048 0.168 0.000 1.227 44 H CB 0.458 30.279 29.762 0.098 0.000 1.880 44 H HN 0.300 nan 8.280 nan 0.000 0.594 45 E N 0.175 120.562 120.200 0.313 0.000 2.204 45 E HA -0.097 3.766 4.350 -0.811 0.000 0.195 45 E C 2.008 178.711 176.600 0.171 0.000 0.990 45 E CA 1.235 57.740 56.400 0.175 0.000 0.821 45 E CB -0.535 29.232 29.700 0.112 0.000 0.750 45 E HN 0.831 nan 8.360 nan 0.000 0.477 46 G N 0.273 109.281 108.800 0.347 0.000 2.404 46 G HA2 -0.257 3.216 3.960 -0.811 0.000 0.215 46 G HA3 -0.257 3.216 3.960 -0.811 0.000 0.215 46 G C 1.221 176.072 174.900 -0.082 0.000 1.174 46 G CA 0.950 46.130 45.100 0.133 0.000 0.780 46 G HN 0.363 nan 8.290 nan 0.000 0.537 47 H N 0.168 119.145 119.070 -0.154 0.000 2.387 47 H HA 0.096 4.167 4.556 -0.809 0.000 0.299 47 H C 2.567 177.848 175.328 -0.078 0.000 1.090 47 H CA 0.999 56.956 56.048 -0.151 0.000 1.332 47 H CB -0.100 29.512 29.762 -0.251 0.000 1.386 47 H HN 0.227 nan 8.280 nan 0.000 0.516 48 L N 0.022 121.286 121.223 0.068 0.000 2.201 48 L HA -0.123 3.730 4.340 -0.811 0.000 0.212 48 L C 2.699 179.574 176.870 0.008 0.000 1.105 48 L CA 0.628 55.486 54.840 0.030 0.000 0.775 48 L CB -0.496 41.584 42.059 0.034 0.000 0.913 48 L HN 0.367 nan 8.230 nan 0.000 0.440 49 A N 0.275 123.108 122.820 0.022 0.000 1.902 49 A HA -0.177 3.657 4.320 -0.811 0.000 0.217 49 A C 2.147 179.727 177.584 -0.006 0.000 1.181 49 A CA 1.435 53.482 52.037 0.017 0.000 0.623 49 A CB -0.483 18.541 19.000 0.040 0.000 0.818 49 A HN 0.257 nan 8.150 nan 0.000 0.443 50 L N -0.522 120.701 121.223 0.000 0.000 2.017 50 L HA -0.141 3.713 4.340 -0.811 0.000 0.208 50 L C 2.586 179.334 176.870 -0.203 0.000 1.073 50 L CA 1.440 56.259 54.840 -0.035 0.000 0.745 50 L CB -0.812 41.264 42.059 0.028 0.000 0.894 50 L HN 0.204 nan 8.230 nan 0.000 0.432 51 V N -0.615 119.219 119.914 -0.133 0.000 2.343 51 V HA -0.302 3.332 4.120 -0.811 0.000 0.247 51 V C 2.644 178.622 176.094 -0.193 0.000 1.051 51 V CA 1.728 63.926 62.300 -0.171 0.000 1.036 51 V CB -0.595 31.178 31.823 -0.083 0.000 0.654 51 V HN 0.400 nan 8.190 nan 0.000 0.451 52 R N 0.032 120.458 120.500 -0.123 0.000 2.120 52 R HA -0.075 3.779 4.340 -0.811 0.000 0.234 52 R C 2.410 178.635 176.300 -0.124 0.000 1.123 52 R CA 1.351 57.394 56.100 -0.094 0.000 0.975 52 R CB -0.551 29.724 30.300 -0.042 0.000 0.866 52 R HN 0.544 nan 8.270 nan 0.000 0.446 53 A N 1.129 123.851 122.820 -0.164 0.000 1.898 53 A HA -0.088 3.745 4.320 -0.811 0.000 0.216 53 A C 2.341 179.709 177.584 -0.360 0.000 1.181 53 A CA 1.601 53.551 52.037 -0.145 0.000 0.620 53 A CB -0.589 18.406 19.000 -0.009 0.000 0.819 53 A HN 0.384 nan 8.150 nan 0.000 0.442 54 A N -0.521 121.810 122.820 -0.815 0.000 1.898 54 A HA -0.117 3.717 4.320 -0.811 0.000 0.216 54 A C 2.089 179.510 177.584 -0.272 0.000 1.181 54 A CA 1.618 53.144 52.037 -0.852 0.000 0.620 54 A CB -0.338 18.145 19.000 -0.862 0.000 0.819 54 A HN 0.352 nan 8.150 nan 0.000 0.442 55 K N -0.526 119.753 120.400 -0.202 0.000 2.283 55 K HA -0.020 3.813 4.320 -0.811 0.000 0.202 55 K C 1.971 178.544 176.600 -0.045 0.000 1.048 55 K CA 0.644 56.877 56.287 -0.090 0.000 0.948 55 K CB -0.165 32.291 32.500 -0.074 0.000 0.742 55 K HN 0.417 nan 8.250 nan 0.000 0.458 56 R N 0.654 121.128 120.500 -0.042 0.000 2.237 56 R HA -0.029 3.825 4.340 -0.811 0.000 0.219 56 R C 0.218 176.530 176.300 0.021 0.000 1.080 56 R CA 0.251 56.351 56.100 -0.001 0.000 0.995 56 R CB 0.189 30.500 30.300 0.017 0.000 0.875 56 R HN -0.130 nan 8.270 nan 0.000 0.462 57 V N 3.483 123.414 119.914 0.027 0.000 2.427 57 V HA 0.135 3.768 4.120 -0.811 0.000 0.268 57 V C -2.112 174.003 176.094 0.033 0.000 1.046 57 V CA -1.737 60.593 62.300 0.050 0.000 0.970 57 V CB 0.969 32.845 31.823 0.087 0.000 1.001 57 V HN 0.040 nan 8.190 nan 0.000 0.476 58 P HA 0.179 nan 4.420 nan 0.000 0.264 58 P C 1.048 178.363 177.300 0.025 0.000 1.193 58 P CA 1.221 64.336 63.100 0.024 0.000 0.763 58 P CB 0.619 32.333 31.700 0.022 0.000 0.810 59 G N 2.093 110.907 108.800 0.024 0.000 2.189 59 G HA2 -0.275 3.198 3.960 -0.811 0.000 0.267 59 G HA3 -0.275 3.198 3.960 -0.811 0.000 0.267 59 G C 0.393 175.311 174.900 0.030 0.000 0.975 59 G CA 0.382 45.498 45.100 0.028 0.000 0.644 59 G HN 0.805 nan 8.290 nan 0.000 0.537 60 S N -0.798 114.920 115.700 0.029 0.000 2.568 60 S HA 0.506 4.489 4.470 -0.811 0.000 0.282 60 S C 0.294 174.915 174.600 0.035 0.000 1.338 60 S CA -0.066 58.152 58.200 0.030 0.000 1.045 60 S CB 2.212 65.431 63.200 0.031 0.000 0.873 60 S HN 1.023 nan 8.310 nan 0.000 0.516 61 V N 3.672 123.604 119.914 0.030 0.000 2.364 61 V HA 0.284 3.917 4.120 -0.811 0.000 0.272 61 V C -0.044 176.073 176.094 0.038 0.000 1.036 61 V CA -0.733 61.595 62.300 0.046 0.000 0.880 61 V CB 1.112 32.936 31.823 0.002 0.000 0.991 61 V HN 0.820 nan 8.190 nan 0.000 0.460 62 V N 6.405 126.345 119.914 0.043 0.000 2.406 62 V HA 0.330 3.964 4.120 -0.811 0.000 0.272 62 V C 0.065 176.189 176.094 0.050 0.000 1.043 62 V CA -0.396 61.914 62.300 0.018 0.000 0.915 62 V CB 1.623 33.429 31.823 -0.027 0.000 0.988 62 V HN 0.596 nan 8.190 nan 0.000 0.466 63 V N 6.206 126.151 119.914 0.051 0.000 2.347 63 V HA 0.402 4.035 4.120 -0.811 0.000 0.280 63 V C -0.104 176.037 176.094 0.078 0.000 1.021 63 V CA -0.501 61.847 62.300 0.080 0.000 0.847 63 V CB 1.755 33.615 31.823 0.063 0.000 0.990 63 V HN 0.607 nan 8.190 nan 0.000 0.444 64 V N 4.818 124.784 119.914 0.087 0.000 2.370 64 V HA 0.493 4.126 4.120 -0.811 0.000 0.283 64 V C 0.347 176.510 176.094 0.115 0.000 1.023 64 V CA -0.382 61.956 62.300 0.065 0.000 0.857 64 V CB 2.023 33.857 31.823 0.019 0.000 0.985 64 V HN 0.981 nan 8.190 nan 0.000 0.443 65 S N 5.711 121.485 115.700 0.124 0.000 2.578 65 S HA 0.804 4.787 4.470 -0.811 0.000 0.283 65 S C -0.679 173.958 174.600 0.061 0.000 1.195 65 S CA -0.672 57.616 58.200 0.147 0.000 1.050 65 S CB 1.525 64.854 63.200 0.215 0.000 1.012 65 S HN 0.501 nan 8.310 nan 0.000 0.511 66 I N 2.911 123.495 120.570 0.022 0.000 2.439 66 I HA 0.552 4.235 4.170 -0.811 0.000 0.283 66 I C -1.370 174.802 176.117 0.092 0.000 1.023 66 I CA -0.439 60.874 61.300 0.021 0.000 1.100 66 I CB 1.379 39.368 38.000 -0.018 0.000 1.238 66 I HN 0.714 nan 8.210 nan 0.000 0.445 67 F N 6.799 126.707 119.950 -0.069 0.000 2.622 67 F HA 0.497 4.538 4.527 -0.811 0.000 0.318 67 F C -1.563 174.240 175.800 0.005 0.000 1.135 67 F CA -0.709 57.255 58.000 -0.060 0.000 1.015 67 F CB 1.488 40.436 39.000 -0.087 0.000 1.275 67 F HN -0.019 nan 8.300 nan 0.000 0.457 68 V N 5.351 124.852 119.914 -0.688 0.000 2.318 68 V HA 0.257 3.890 4.120 -0.811 0.000 0.271 68 V C -0.104 175.443 176.094 -0.912 0.000 1.030 68 V CA -0.738 61.232 62.300 -0.550 0.000 0.844 68 V CB 0.964 32.618 31.823 -0.283 0.000 1.015 68 V HN 0.707 nan 8.190 nan 0.000 0.460 69 N N 6.526 124.895 118.700 -0.552 0.000 2.497 69 N HA 0.286 4.539 4.740 -0.811 0.000 0.268 69 N C -2.377 173.050 175.510 -0.138 0.000 1.171 69 N CA -0.955 51.942 53.050 -0.255 0.000 0.948 69 N CB 0.852 39.429 38.487 0.150 0.000 1.069 69 N HN 0.373 nan 8.380 nan 0.000 0.460 70 P HA 0.063 nan 4.420 nan 0.000 0.269 70 P C -0.284 176.992 177.300 -0.040 0.000 1.215 70 P CA 0.035 63.097 63.100 -0.063 0.000 0.780 70 P CB 0.448 32.115 31.700 -0.054 0.000 0.898 71 M N 1.767 121.348 119.600 -0.032 0.000 2.233 71 M HA 0.148 4.141 4.480 -0.811 0.000 0.350 71 M C 0.582 176.875 176.300 -0.012 0.000 1.176 71 M CA 0.081 55.370 55.300 -0.018 0.000 1.150 71 M CB 0.172 32.755 32.600 -0.028 0.000 1.530 71 M HN 0.402 nan 8.290 nan 0.000 0.459 72 Q N 1.013 120.815 119.800 0.004 0.000 2.316 72 Q HA 0.328 4.182 4.340 -0.811 0.000 0.215 72 Q C -0.966 175.074 176.000 0.067 0.000 1.020 72 Q CA -0.477 55.349 55.803 0.037 0.000 0.970 72 Q CB 0.620 29.387 28.738 0.048 0.000 1.187 72 Q HN 0.525 nan 8.270 nan 0.000 0.546 73 F N 0.263 120.200 119.950 -0.021 0.000 2.635 73 F HA 0.164 4.205 4.527 -0.811 0.000 0.379 73 F C 1.394 177.189 175.800 -0.009 0.000 1.094 73 F CA 2.034 60.025 58.000 -0.015 0.000 1.300 73 F CB 0.160 39.153 39.000 -0.012 0.000 1.035 73 F HN 0.723 nan 8.300 nan 0.000 0.581 74 G N 3.354 111.606 108.800 -0.912 0.000 2.179 74 G HA2 -0.117 3.356 3.960 -0.811 0.000 0.260 74 G HA3 -0.117 3.356 3.960 -0.811 0.000 0.260 74 G C -0.064 174.649 174.900 -0.310 0.000 0.977 74 G CA 0.078 44.745 45.100 -0.723 0.000 0.641 74 G HN 1.513 nan 8.290 nan 0.000 0.533 75 A N 0.255 122.954 122.820 -0.201 0.000 2.271 75 A HA 0.854 4.687 4.320 -0.811 0.000 0.317 75 A C 0.862 178.384 177.584 -0.103 0.000 1.245 75 A CA 0.816 52.784 52.037 -0.115 0.000 0.857 75 A CB 1.035 19.999 19.000 -0.060 0.000 1.175 75 A HN 1.558 nan 8.150 nan 0.000 0.512 76 G N 0.682 109.425 108.800 -0.095 0.000 2.531 76 G HA2 0.731 4.205 3.960 -0.811 0.000 0.281 76 G HA3 0.731 4.205 3.960 -0.811 0.000 0.281 76 G C 0.244 175.101 174.900 -0.070 0.000 1.382 76 G CA -0.244 44.806 45.100 -0.082 0.000 1.045 76 G HN 1.678 nan 8.290 nan 0.000 0.533 88 D N 0.696 121.086 120.400 -0.015 0.000 2.491 88 D HA 0.142 4.295 4.640 -0.811 0.000 0.228 88 D C 0.226 176.512 176.300 -0.023 0.000 1.183 88 D CA -0.253 53.737 54.000 -0.016 0.000 0.827 88 D CB 0.186 40.979 40.800 -0.011 0.000 0.989 88 D HN 0.292 nan 8.370 nan 0.000 0.494 89 D N 0.914 121.294 120.400 -0.032 0.000 2.106 89 D HA -0.149 4.004 4.640 -0.811 0.000 0.191 89 D C 2.125 178.401 176.300 -0.041 0.000 0.997 89 D CA 0.963 54.934 54.000 -0.049 0.000 0.834 89 D CB -0.016 40.745 40.800 -0.065 0.000 0.956 89 D HN 0.297 nan 8.370 nan 0.000 0.448 90 L N 0.522 121.725 121.223 -0.032 0.000 2.093 90 L HA -0.115 3.739 4.340 -0.811 0.000 0.208 90 L C 2.562 179.417 176.870 -0.026 0.000 1.085 90 L CA 1.032 55.855 54.840 -0.027 0.000 0.755 90 L CB -0.476 41.568 42.059 -0.026 0.000 0.904 90 L HN -0.026 nan 8.230 nan 0.000 0.435 91 A N -0.325 122.481 122.820 -0.024 0.000 1.908 91 A HA -0.253 3.580 4.320 -0.811 0.000 0.218 91 A C 2.254 179.827 177.584 -0.019 0.000 1.181 91 A CA 1.600 53.625 52.037 -0.021 0.000 0.627 91 A CB -0.454 18.535 19.000 -0.018 0.000 0.818 91 A HN 0.487 nan 8.150 nan 0.000 0.445 92 Q N -0.516 119.273 119.800 -0.019 0.000 2.084 92 Q HA -0.099 3.755 4.340 -0.811 0.000 0.202 92 Q C 2.128 178.117 176.000 -0.018 0.000 0.978 92 Q CA 1.411 57.205 55.803 -0.016 0.000 0.844 92 Q CB -0.328 28.400 28.738 -0.016 0.000 0.898 92 Q HN 0.697 nan 8.270 nan 0.000 0.426 93 L N 0.178 121.386 121.223 -0.024 0.000 2.046 93 L HA -0.183 3.671 4.340 -0.811 0.000 0.208 93 L C 2.688 179.548 176.870 -0.016 0.000 1.077 93 L CA 1.149 55.977 54.840 -0.021 0.000 0.747 93 L CB -0.479 41.569 42.059 -0.019 0.000 0.896 93 L HN 0.205 nan 8.230 nan 0.000 0.432 94 R N 0.588 121.077 120.500 -0.018 0.000 2.091 94 R HA -0.188 3.666 4.340 -0.811 0.000 0.238 94 R C 2.236 178.526 176.300 -0.017 0.000 1.136 94 R CA 1.557 57.645 56.100 -0.020 0.000 0.959 94 R CB -0.215 30.070 30.300 -0.026 0.000 0.856 94 R HN 0.342 nan 8.270 nan 0.000 0.437 95 A N 0.606 123.417 122.820 -0.016 0.000 2.066 95 A HA -0.061 3.772 4.320 -0.811 0.000 0.218 95 A C 1.508 179.085 177.584 -0.011 0.000 1.157 95 A CA 0.996 53.025 52.037 -0.013 0.000 0.670 95 A CB -0.081 18.913 19.000 -0.010 0.000 0.804 95 A HN 0.317 nan 8.150 nan 0.000 0.453 96 E N -0.882 119.310 120.200 -0.012 0.000 2.502 96 E HA 0.134 3.998 4.350 -0.811 0.000 0.194 96 E C 1.173 177.764 176.600 -0.014 0.000 1.062 96 E CA 0.627 57.018 56.400 -0.014 0.000 0.867 96 E CB -0.287 29.402 29.700 -0.019 0.000 0.888 96 E HN 0.759 nan 8.360 nan 0.000 0.510 97 G N 1.187 109.981 108.800 -0.010 0.000 2.160 97 G HA2 -0.275 3.199 3.960 -0.811 0.000 0.244 97 G HA3 -0.275 3.199 3.960 -0.811 0.000 0.244 97 G C 0.343 175.247 174.900 0.006 0.000 1.022 97 G CA 0.344 45.442 45.100 -0.004 0.000 0.741 97 G HN 0.175 nan 8.290 nan 0.000 0.508 98 V N 0.112 120.029 119.914 0.004 0.000 2.555 98 V HA 0.252 3.885 4.120 -0.811 0.000 0.286 98 V C 1.389 177.510 176.094 0.046 0.000 1.044 98 V CA 0.746 63.059 62.300 0.021 0.000 1.026 98 V CB 1.458 33.288 31.823 0.011 0.000 0.981 98 V HN 0.520 nan 8.190 nan 0.000 0.480 99 E N 3.867 124.125 120.200 0.096 0.000 2.340 99 E HA 0.281 4.145 4.350 -0.811 0.000 0.194 99 E C -0.113 176.619 176.600 0.220 0.000 0.996 99 E CA 0.456 56.948 56.400 0.154 0.000 0.869 99 E CB 0.525 30.396 29.700 0.286 0.000 0.835 99 E HN 0.592 nan 8.360 nan 0.000 0.493 100 I N 0.818 121.510 120.570 0.202 0.000 2.478 100 I HA 0.381 4.064 4.170 -0.811 0.000 0.287 100 I C -1.038 175.182 176.117 0.171 0.000 1.042 100 I CA -0.879 60.566 61.300 0.242 0.000 1.067 100 I CB 2.031 40.214 38.000 0.305 0.000 1.233 100 I HN -0.131 nan 8.210 nan 0.000 0.431 101 A N 6.237 129.145 122.820 0.146 0.000 2.303 101 A HA 0.709 4.542 4.320 -0.811 0.000 0.320 101 A C -1.277 176.462 177.584 0.259 0.000 1.192 101 A CA -0.328 51.795 52.037 0.143 0.000 0.821 101 A CB 0.880 19.916 19.000 0.060 0.000 1.188 101 A HN 0.526 nan 8.150 nan 0.000 0.492 102 F N 3.633 123.634 119.950 0.086 0.000 2.402 102 F HA 0.562 4.602 4.527 -0.812 0.000 0.355 102 F C 0.401 176.245 175.800 0.075 0.000 1.123 102 F CA -0.811 57.249 58.000 0.101 0.000 1.021 102 F CB 1.764 40.811 39.000 0.077 0.000 1.160 102 F HN 0.453 nan 8.300 nan 0.000 0.451 103 T N 5.090 119.550 114.554 -0.157 0.000 3.466 103 T HA 0.417 4.280 4.350 -0.811 0.000 0.297 103 T C -2.971 171.583 174.700 -0.243 0.000 1.640 103 T CA -1.706 60.282 62.100 -0.188 0.000 1.631 103 T CB 0.282 69.132 68.868 -0.030 0.000 0.928 103 T HN 0.354 nan 8.240 nan 0.000 0.688 104 P HA 0.246 nan 4.420 nan 0.000 0.274 104 P C 0.504 177.774 177.300 -0.050 0.000 1.231 104 P CA -0.002 62.878 63.100 -0.366 0.000 0.790 104 P CB 0.900 32.162 31.700 -0.729 0.000 0.951 105 T N -1.682 112.889 114.554 0.028 0.000 2.849 105 T HA 0.124 3.988 4.350 -0.811 0.000 0.284 105 T C 1.429 176.286 174.700 0.261 0.000 1.004 105 T CA -0.161 62.029 62.100 0.149 0.000 1.021 105 T CB -0.467 68.460 68.868 0.099 0.000 1.013 105 T HN 0.312 nan 8.240 nan 0.000 0.527 106 T N 1.370 116.152 114.554 0.381 0.000 2.720 106 T HA -0.098 3.765 4.350 -0.811 0.000 0.268 106 T C 2.345 177.232 174.700 0.311 0.000 1.037 106 T CA 1.565 63.950 62.100 0.474 0.000 1.144 106 T CB -0.843 68.223 68.868 0.330 0.000 0.864 106 T HN 0.808 nan 8.240 nan 0.000 0.444 107 A N 1.144 124.078 122.820 0.191 0.000 1.969 107 A HA 0.222 4.055 4.320 -0.811 0.000 0.218 107 A C 2.592 180.231 177.584 0.091 0.000 1.169 107 A CA 1.678 53.799 52.037 0.141 0.000 0.635 107 A CB -0.893 18.167 19.000 0.099 0.000 0.810 107 A HN 0.511 nan 8.150 nan 0.000 0.445 108 A N -1.065 121.786 122.820 0.051 0.000 1.968 108 A HA -0.014 3.819 4.320 -0.811 0.000 0.217 108 A C 2.132 179.666 177.584 -0.085 0.000 1.169 108 A CA 1.650 53.687 52.037 -0.001 0.000 0.638 108 A CB -0.382 18.620 19.000 0.003 0.000 0.812 108 A HN 0.415 nan 8.150 nan 0.000 0.446 109 M N -1.837 117.651 119.600 -0.188 0.000 2.200 109 M HA 0.027 4.020 4.480 -0.811 0.000 0.265 109 M C 0.010 175.967 176.300 -0.573 0.000 1.066 109 M CA 1.199 56.205 55.300 -0.489 0.000 1.127 109 M CB -0.733 31.347 32.600 -0.867 0.000 1.379 109 M HN 0.488 nan 8.290 nan 0.000 0.420 110 Y N -0.018 120.298 120.300 0.025 0.000 2.495 110 Y HA 0.253 4.316 4.550 -0.812 0.000 0.362 110 Y C -1.501 174.422 175.900 0.039 0.000 0.956 110 Y CA -1.696 56.430 58.100 0.044 0.000 1.127 110 Y CB -0.034 38.472 38.460 0.077 0.000 1.173 110 Y HN 0.128 nan 8.280 nan 0.000 0.639 111 P HA -0.101 nan 4.420 nan 0.000 0.223 111 P C 0.159 177.509 177.300 0.083 0.000 1.151 111 P CA 1.446 64.594 63.100 0.080 0.000 0.787 111 P CB 0.549 32.273 31.700 0.040 0.000 0.788 112 D N -0.586 119.873 120.400 0.099 0.000 2.538 112 D HA 0.264 4.417 4.640 -0.811 0.000 0.231 112 D C 1.163 177.521 176.300 0.097 0.000 1.229 112 D CA 0.274 54.322 54.000 0.080 0.000 0.828 112 D CB 0.906 41.742 40.800 0.061 0.000 1.035 112 D HN 0.098 nan 8.370 nan 0.000 0.495 113 G N 1.465 110.345 108.800 0.134 0.000 2.698 113 G HA2 -0.284 3.189 3.960 -0.811 0.000 0.233 113 G HA3 -0.284 3.189 3.960 -0.811 0.000 0.233 113 G C -0.531 174.442 174.900 0.122 0.000 1.352 113 G CA -0.746 44.418 45.100 0.106 0.000 0.879 113 G HN 0.249 nan 8.290 nan 0.000 0.567 114 L N 1.230 122.457 121.223 0.007 0.000 2.312 114 L HA 0.664 4.517 4.340 -0.811 0.000 0.287 114 L C 1.267 178.165 176.870 0.047 0.000 1.091 114 L CA 0.824 55.659 54.840 -0.009 0.000 0.846 114 L CB 0.544 42.532 42.059 -0.118 0.000 1.219 114 L HN 0.806 nan 8.230 nan 0.000 0.439 115 R N 1.635 122.192 120.500 0.095 0.000 1.889 115 R HA 0.351 4.204 4.340 -0.811 0.000 0.134 115 R C -0.133 176.206 176.300 0.065 0.000 2.065 115 R CA -0.080 56.060 56.100 0.067 0.000 1.705 115 R CB 0.265 30.604 30.300 0.065 0.000 1.387 115 R HN 0.493 nan 8.270 nan 0.000 0.484 116 T N 1.874 116.469 114.554 0.068 0.000 2.870 116 T HA 0.258 4.121 4.350 -0.811 0.000 0.300 116 T C -0.122 174.632 174.700 0.090 0.000 0.989 116 T CA 0.035 62.170 62.100 0.059 0.000 1.139 116 T CB 1.205 70.093 68.868 0.034 0.000 0.920 116 T HN 0.582 nan 8.240 nan 0.000 0.537 117 T N -1.065 113.542 114.554 0.088 0.000 2.838 117 T HA 0.652 4.516 4.350 -0.811 0.000 0.292 117 T C -0.593 174.184 174.700 0.128 0.000 1.113 117 T CA -0.876 61.295 62.100 0.118 0.000 1.008 117 T CB 0.978 69.912 68.868 0.110 0.000 1.259 117 T HN 0.268 nan 8.240 nan 0.000 0.520 118 V N 1.646 121.655 119.914 0.159 0.000 2.439 118 V HA 0.455 4.088 4.120 -0.811 0.000 0.282 118 V C 0.105 176.286 176.094 0.146 0.000 1.039 118 V CA -0.609 61.816 62.300 0.207 0.000 0.913 118 V CB 1.249 33.221 31.823 0.248 0.000 0.983 118 V HN 0.950 nan 8.190 nan 0.000 0.460 119 Q N 5.704 125.589 119.800 0.141 0.000 2.398 119 Q HA 0.400 4.253 4.340 -0.811 0.000 0.251 119 Q C -2.374 173.656 176.000 0.050 0.000 0.999 119 Q CA -1.579 54.278 55.803 0.090 0.000 0.874 119 Q CB 1.506 30.294 28.738 0.083 0.000 1.215 119 Q HN 0.573 nan 8.270 nan 0.000 0.470 120 P HA 0.150 nan 4.420 nan 0.000 0.273 120 P C -0.071 177.209 177.300 -0.034 0.000 1.250 120 P CA -0.331 62.751 63.100 -0.030 0.000 0.793 120 P CB 0.490 32.185 31.700 -0.010 0.000 1.011 121 G N 0.616 109.371 108.800 -0.076 0.000 2.621 121 G HA2 0.227 3.700 3.960 -0.811 0.000 0.271 121 G HA3 0.227 3.700 3.960 -0.811 0.000 0.271 121 G C -1.567 173.305 174.900 -0.046 0.000 1.236 121 G CA -0.795 44.268 45.100 -0.062 0.000 0.958 121 G HN 0.349 nan 8.290 nan 0.000 0.512 122 P HA -0.069 nan 4.420 nan 0.000 0.226 122 P C 1.880 179.160 177.300 -0.032 0.000 1.153 122 P CA 0.118 63.205 63.100 -0.022 0.000 0.777 122 P CB 0.148 31.836 31.700 -0.020 0.000 0.794 123 L N 0.370 121.553 121.223 -0.067 0.000 2.191 123 L HA -0.031 3.823 4.340 -0.811 0.000 0.212 123 L C 2.222 179.039 176.870 -0.088 0.000 1.103 123 L CA 1.625 56.409 54.840 -0.093 0.000 0.769 123 L CB -1.391 40.583 42.059 -0.141 0.000 0.908 123 L HN -0.083 nan 8.230 nan 0.000 0.438 124 A N -0.732 122.052 122.820 -0.060 0.000 2.125 124 A HA 0.075 3.908 4.320 -0.811 0.000 0.219 124 A C 2.242 179.945 177.584 0.200 0.000 1.156 124 A CA 1.270 53.357 52.037 0.084 0.000 0.671 124 A CB -0.795 18.286 19.000 0.135 0.000 0.794 124 A HN 0.552 nan 8.150 nan 0.000 0.459 125 A N -0.763 122.114 122.820 0.096 0.000 2.267 125 A HA 0.268 4.102 4.320 -0.811 0.000 0.213 125 A C 0.704 178.328 177.584 0.067 0.000 1.192 125 A CA -0.117 51.973 52.037 0.090 0.000 0.851 125 A CB 0.065 19.095 19.000 0.051 0.000 0.881 125 A HN 0.570 nan 8.150 nan 0.000 0.494 126 E N -0.705 119.522 120.200 0.045 0.000 2.250 126 E HA 0.573 4.436 4.350 -0.811 0.000 0.265 126 E C 0.235 176.826 176.600 -0.014 0.000 1.033 126 E CA -0.609 55.783 56.400 -0.013 0.000 0.888 126 E CB 1.043 30.711 29.700 -0.053 0.000 1.151 126 E HN 0.237 nan 8.360 nan 0.000 0.412 127 L N -0.052 121.073 121.223 -0.162 0.000 5.712 127 L HA -0.410 3.443 4.340 -0.811 0.000 0.053 127 L C 1.660 178.547 176.870 0.028 0.000 2.787 127 L CA 1.270 55.895 54.840 -0.358 0.000 1.527 127 L CB -1.060 40.810 42.059 -0.316 0.000 2.908 127 L HN 0.615 nan 8.230 nan 0.000 0.994 128 E N 0.551 120.900 120.200 0.248 0.000 2.268 128 E HA -0.081 3.782 4.350 -0.811 0.000 0.195 128 E C 1.811 178.534 176.600 0.205 0.000 0.995 128 E CA 1.288 57.868 56.400 0.300 0.000 0.836 128 E CB -0.292 29.618 29.700 0.349 0.000 0.763 128 E HN 0.719 nan 8.360 nan 0.000 0.491 129 G N 0.341 109.318 108.800 0.296 0.000 2.650 129 G HA2 -0.063 3.410 3.960 -0.811 0.000 0.214 129 G HA3 -0.063 3.410 3.960 -0.811 0.000 0.214 129 G C 1.485 176.458 174.900 0.123 0.000 1.136 129 G CA 0.597 45.838 45.100 0.235 0.000 0.789 129 G HN 0.354 nan 8.290 nan 0.000 0.536 130 G N 1.779 110.639 108.800 0.099 0.000 2.464 130 G HA2 -0.074 3.399 3.960 -0.811 0.000 0.214 130 G HA3 -0.074 3.399 3.960 -0.811 0.000 0.214 130 G C 0.116 175.050 174.900 0.056 0.000 1.218 130 G CA 0.984 46.124 45.100 0.067 0.000 0.794 130 G HN 0.385 nan 8.290 nan 0.000 0.542 131 P HA 0.050 nan 4.420 nan 0.000 0.220 131 P C 0.571 177.869 177.300 -0.003 0.000 1.148 131 P CA 0.773 63.886 63.100 0.023 0.000 0.803 131 P CB 0.291 32.002 31.700 0.019 0.000 0.782 132 R N -0.554 119.946 120.500 0.001 0.000 2.639 132 R HA 0.187 4.040 4.340 -0.811 0.000 0.273 132 R C -2.036 174.286 176.300 0.036 0.000 1.732 132 R CA -1.197 54.894 56.100 -0.014 0.000 1.586 132 R CB 0.994 31.238 30.300 -0.093 0.000 1.263 132 R HN 0.116 nan 8.270 nan 0.000 0.615 133 P HA -0.124 nan 4.420 nan 0.000 0.228 133 P C 0.978 178.328 177.300 0.083 0.000 1.151 133 P CA 1.275 64.420 63.100 0.074 0.000 0.770 133 P CB 0.314 32.048 31.700 0.056 0.000 0.786 134 T N -5.890 108.704 114.554 0.066 0.000 3.069 134 T HA 0.039 3.902 4.350 -0.811 0.000 0.252 134 T C 1.673 176.402 174.700 0.049 0.000 1.053 134 T CA 0.072 62.210 62.100 0.064 0.000 0.964 134 T CB -0.921 67.978 68.868 0.053 0.000 1.005 134 T HN 0.044 nan 8.240 nan 0.000 0.532 135 H N 1.097 120.115 119.070 -0.087 0.000 2.321 135 H HA 0.059 4.129 4.556 -0.812 0.000 0.300 135 H C 1.293 176.503 175.328 -0.198 0.000 1.087 135 H CA 1.614 57.533 56.048 -0.214 0.000 1.319 135 H CB -0.651 28.854 29.762 -0.428 0.000 1.379 135 H HN 0.479 nan 8.280 nan 0.000 0.501 136 F N -0.122 119.766 119.950 -0.104 0.000 2.367 136 F HA 0.101 4.140 4.527 -0.812 0.000 0.298 136 F C 2.706 178.445 175.800 -0.102 0.000 1.094 136 F CA 0.452 58.343 58.000 -0.181 0.000 1.409 136 F CB -0.278 38.684 39.000 -0.064 0.000 1.064 136 F HN 0.336 nan 8.300 nan 0.000 0.528 137 A N 0.633 123.523 122.820 0.117 0.000 1.908 137 A HA -0.135 3.699 4.320 -0.811 0.000 0.218 137 A C 2.537 180.166 177.584 0.074 0.000 1.181 137 A CA 1.938 54.030 52.037 0.091 0.000 0.627 137 A CB -1.557 17.494 19.000 0.085 0.000 0.818 137 A HN 0.399 nan 8.150 nan 0.000 0.445 138 G N -0.541 108.275 108.800 0.027 0.000 2.421 138 G HA2 -0.135 3.338 3.960 -0.811 0.000 0.216 138 G HA3 -0.135 3.338 3.960 -0.811 0.000 0.216 138 G C 1.540 176.481 174.900 0.067 0.000 1.171 138 G CA 1.296 46.427 45.100 0.051 0.000 0.775 138 G HN 0.325 nan 8.290 nan 0.000 0.543 139 V N 0.710 120.598 119.914 -0.044 0.000 2.252 139 V HA -0.169 3.465 4.120 -0.811 0.000 0.249 139 V C 2.898 179.058 176.094 0.111 0.000 1.056 139 V CA 1.629 63.947 62.300 0.030 0.000 1.022 139 V CB -0.501 31.320 31.823 -0.003 0.000 0.641 139 V HN 0.244 nan 8.190 nan 0.000 0.445 140 L N -0.310 120.972 121.223 0.098 0.000 2.093 140 L HA -0.119 3.735 4.340 -0.811 0.000 0.208 140 L C 2.567 179.519 176.870 0.137 0.000 1.085 140 L CA 2.130 57.024 54.840 0.089 0.000 0.755 140 L CB -1.347 40.740 42.059 0.048 0.000 0.904 140 L HN 0.342 nan 8.230 nan 0.000 0.435 141 T N -1.194 113.453 114.554 0.155 0.000 2.708 141 T HA -0.159 3.704 4.350 -0.811 0.000 0.266 141 T C 2.044 176.850 174.700 0.178 0.000 1.037 141 T CA 1.574 63.784 62.100 0.183 0.000 1.146 141 T CB -0.287 68.709 68.868 0.214 0.000 0.865 141 T HN 0.075 nan 8.240 nan 0.000 0.435 142 V N 1.173 121.212 119.914 0.208 0.000 2.343 142 V HA -0.131 3.502 4.120 -0.811 0.000 0.247 142 V C 2.656 178.851 176.094 0.167 0.000 1.051 142 V CA 1.290 63.708 62.300 0.198 0.000 1.036 142 V CB -0.606 31.400 31.823 0.306 0.000 0.654 142 V HN 0.310 nan 8.190 nan 0.000 0.451 143 V N -0.314 119.716 119.914 0.193 0.000 2.358 143 V HA -0.214 3.419 4.120 -0.811 0.000 0.246 143 V C 2.355 178.549 176.094 0.166 0.000 1.047 143 V CA 1.877 64.307 62.300 0.217 0.000 1.035 143 V CB -0.554 31.422 31.823 0.255 0.000 0.658 143 V HN 0.515 nan 8.190 nan 0.000 0.452 144 L N 0.428 121.740 121.223 0.148 0.000 2.012 144 L HA -0.198 3.656 4.340 -0.811 0.000 0.210 144 L C 2.400 179.321 176.870 0.085 0.000 1.073 144 L CA 2.041 56.962 54.840 0.136 0.000 0.748 144 L CB -0.752 41.411 42.059 0.174 0.000 0.891 144 L HN 0.222 nan 8.230 nan 0.000 0.431 145 K N -0.636 119.802 120.400 0.062 0.000 2.009 145 K HA -0.185 3.648 4.320 -0.811 0.000 0.210 145 K C 2.087 178.701 176.600 0.023 0.000 1.049 145 K CA 1.980 58.273 56.287 0.009 0.000 0.929 145 K CB -0.475 31.992 32.500 -0.056 0.000 0.714 145 K HN 0.340 nan 8.250 nan 0.000 0.440 146 L N 0.893 122.156 121.223 0.067 0.000 2.042 146 L HA -0.216 3.638 4.340 -0.811 0.000 0.210 146 L C 2.361 179.267 176.870 0.060 0.000 1.076 146 L CA 1.125 56.025 54.840 0.100 0.000 0.749 146 L CB -0.501 41.651 42.059 0.155 0.000 0.893 146 L HN 0.198 nan 8.230 nan 0.000 0.432 147 L N -0.848 120.419 121.223 0.074 0.000 2.083 147 L HA -0.205 3.648 4.340 -0.811 0.000 0.209 147 L C 2.816 179.694 176.870 0.013 0.000 1.083 147 L CA 0.955 55.829 54.840 0.056 0.000 0.752 147 L CB -0.465 41.645 42.059 0.083 0.000 0.899 147 L HN 0.357 nan 8.230 nan 0.000 0.433 148 Q N -0.272 119.529 119.800 0.003 0.000 2.172 148 Q HA -0.057 3.796 4.340 -0.811 0.000 0.200 148 Q C 2.290 178.251 176.000 -0.064 0.000 0.964 148 Q CA 1.280 57.067 55.803 -0.027 0.000 0.855 148 Q CB -0.052 28.669 28.738 -0.027 0.000 0.918 148 Q HN 0.562 nan 8.270 nan 0.000 0.444 149 I N -0.140 120.382 120.570 -0.081 0.000 2.202 149 I HA -0.209 3.474 4.170 -0.811 0.000 0.242 149 I C 2.117 178.119 176.117 -0.191 0.000 1.091 149 I CA 0.925 62.131 61.300 -0.157 0.000 1.368 149 I CB -0.100 37.779 38.000 -0.202 0.000 1.058 149 I HN -0.049 nan 8.210 nan 0.000 0.410 150 V N -0.453 119.370 119.914 -0.152 0.000 2.725 150 V HA 0.010 3.644 4.120 -0.811 0.000 0.247 150 V C 0.873 176.909 176.094 -0.097 0.000 1.058 150 V CA 0.358 62.571 62.300 -0.146 0.000 1.080 150 V CB -0.625 31.142 31.823 -0.093 0.000 0.713 150 V HN 0.422 nan 8.190 nan 0.000 0.465 151 R N -0.223 120.240 120.500 -0.063 0.000 3.188 151 R HA -0.139 3.714 4.340 -0.811 0.000 0.247 151 R C -2.277 174.005 176.300 -0.030 0.000 0.918 151 R CA 0.291 56.365 56.100 -0.043 0.000 0.629 151 R CB -1.893 28.373 30.300 -0.056 0.000 1.087 151 R HN 0.460 nan 8.270 nan 0.000 0.462 152 P HA 0.069 nan 4.420 nan 0.000 0.274 152 P C -0.192 177.116 177.300 0.013 0.000 1.231 152 P CA -0.180 62.927 63.100 0.012 0.000 0.790 152 P CB 0.655 32.381 31.700 0.043 0.000 0.951 153 D N 0.548 120.960 120.400 0.020 0.000 2.178 153 D HA -0.071 4.083 4.640 -0.811 0.000 0.202 153 D C 0.471 176.775 176.300 0.008 0.000 0.974 153 D CA 1.373 55.383 54.000 0.016 0.000 0.841 153 D CB 0.088 40.902 40.800 0.023 0.000 0.953 153 D HN 0.341 nan 8.370 nan 0.000 0.478 154 R N -0.309 120.205 120.500 0.024 0.000 2.698 154 R HA 0.631 4.484 4.340 -0.811 0.000 0.275 154 R C -1.729 174.535 176.300 -0.060 0.000 1.001 154 R CA -0.773 55.284 56.100 -0.072 0.000 0.896 154 R CB 2.932 33.154 30.300 -0.130 0.000 1.218 154 R HN -0.116 nan 8.270 nan 0.000 0.462 155 V N 3.016 122.811 119.914 -0.199 0.000 2.735 155 V HA 0.652 4.285 4.120 -0.811 0.000 0.310 155 V C -1.658 174.237 176.094 -0.332 0.000 1.061 155 V CA -0.674 61.572 62.300 -0.090 0.000 0.913 155 V CB 1.758 33.623 31.823 0.069 0.000 1.005 155 V HN 0.591 nan 8.190 nan 0.000 0.428 156 F N 6.163 125.999 119.950 -0.190 0.000 2.482 156 F HA 0.743 4.782 4.527 -0.813 0.000 0.331 156 F C -0.424 175.143 175.800 -0.388 0.000 1.115 156 F CA -0.578 57.340 58.000 -0.138 0.000 0.955 156 F CB 1.785 40.730 39.000 -0.091 0.000 1.136 156 F HN 0.343 nan 8.300 nan 0.000 0.452 157 F N 0.458 120.492 119.950 0.140 0.000 2.576 157 F HA 0.671 4.710 4.527 -0.813 0.000 0.313 157 F C 0.521 176.388 175.800 0.111 0.000 1.078 157 F CA -1.162 56.907 58.000 0.115 0.000 0.921 157 F CB 2.038 41.070 39.000 0.053 0.000 1.232 157 F HN 0.539 nan 8.300 nan 0.000 0.459 158 G N 0.791 109.767 108.800 0.293 0.000 2.420 158 G HA2 0.278 3.751 3.960 -0.811 0.000 0.284 158 G HA3 0.278 3.751 3.960 -0.811 0.000 0.284 158 G C 0.280 175.305 174.900 0.208 0.000 1.177 158 G CA -0.370 44.855 45.100 0.208 0.000 0.841 158 G HN 0.832 nan 8.290 nan 0.000 0.527 159 E N 0.430 120.746 120.200 0.192 0.000 2.338 159 E HA -0.131 3.732 4.350 -0.811 0.000 0.197 159 E C 2.071 178.820 176.600 0.248 0.000 1.007 159 E CA 0.632 57.179 56.400 0.246 0.000 0.849 159 E CB 0.186 30.037 29.700 0.251 0.000 0.774 159 E HN 0.548 nan 8.360 nan 0.000 0.506 160 K N 1.608 122.118 120.400 0.184 0.000 2.059 160 K HA -0.156 3.677 4.320 -0.811 0.000 0.212 160 K C 0.348 177.066 176.600 0.197 0.000 1.050 160 K CA 1.391 57.773 56.287 0.159 0.000 0.927 160 K CB 0.122 32.698 32.500 0.126 0.000 0.714 160 K HN -0.051 nan 8.250 nan 0.000 0.447 161 D N 0.312 120.844 120.400 0.220 0.000 2.638 161 D HA -0.006 4.148 4.640 -0.811 0.000 0.245 161 D C -0.016 176.420 176.300 0.228 0.000 1.176 161 D CA -0.142 54.006 54.000 0.246 0.000 0.996 161 D CB 0.198 41.159 40.800 0.267 0.000 1.012 161 D HN 0.244 nan 8.370 nan 0.000 0.515 162 Y N 1.860 122.227 120.300 0.111 0.000 2.200 162 Y HA -0.255 3.812 4.550 -0.806 0.000 0.290 162 Y C 2.543 178.448 175.900 0.009 0.000 1.137 162 Y CA 1.794 59.930 58.100 0.060 0.000 1.163 162 Y CB 0.305 38.797 38.460 0.054 0.000 0.988 162 Y HN 0.201 nan 8.280 nan 0.000 0.518 163 Q N 0.056 119.957 119.800 0.169 0.000 2.084 163 Q HA -0.321 3.533 4.340 -0.811 0.000 0.202 163 Q C 2.399 178.243 176.000 -0.260 0.000 0.978 163 Q CA 2.031 57.809 55.803 -0.041 0.000 0.844 163 Q CB -0.269 28.499 28.738 0.051 0.000 0.898 163 Q HN 0.694 nan 8.270 nan 0.000 0.426 164 Q N -0.054 119.716 119.800 -0.050 0.000 2.061 164 Q HA -0.224 3.629 4.340 -0.811 0.000 0.204 164 Q C 2.140 177.968 176.000 -0.288 0.000 0.984 164 Q CA 1.654 57.416 55.803 -0.069 0.000 0.846 164 Q CB -0.233 28.645 28.738 0.235 0.000 0.902 164 Q HN 0.463 nan 8.270 nan 0.000 0.421 165 L N 0.164 121.228 121.223 -0.265 0.000 2.042 165 L HA -0.145 3.708 4.340 -0.811 0.000 0.210 165 L C 2.184 178.802 176.870 -0.421 0.000 1.076 165 L CA 1.532 56.150 54.840 -0.369 0.000 0.749 165 L CB -0.679 41.205 42.059 -0.292 0.000 0.893 165 L HN 0.151 nan 8.230 nan 0.000 0.432 166 V N -0.366 119.271 119.914 -0.462 0.000 2.343 166 V HA -0.302 3.331 4.120 -0.811 0.000 0.247 166 V C 2.596 178.488 176.094 -0.336 0.000 1.051 166 V CA 2.034 64.098 62.300 -0.393 0.000 1.036 166 V CB -0.540 31.071 31.823 -0.354 0.000 0.654 166 V HN 0.453 nan 8.190 nan 0.000 0.451 167 L N -0.766 120.225 121.223 -0.386 0.000 2.093 167 L HA -0.146 3.707 4.340 -0.811 0.000 0.208 167 L C 2.397 179.068 176.870 -0.330 0.000 1.085 167 L CA 1.030 55.646 54.840 -0.374 0.000 0.755 167 L CB -0.448 41.312 42.059 -0.499 0.000 0.904 167 L HN 0.254 nan 8.230 nan 0.000 0.435 168 I N -0.160 120.178 120.570 -0.387 0.000 2.226 168 I HA -0.245 3.439 4.170 -0.811 0.000 0.245 168 I C 2.644 178.593 176.117 -0.280 0.000 1.100 168 I CA 1.442 62.509 61.300 -0.387 0.000 1.374 168 I CB -1.118 36.453 38.000 -0.715 0.000 1.057 168 I HN 0.296 nan 8.210 nan 0.000 0.413 169 R N 0.371 120.710 120.500 -0.268 0.000 2.105 169 R HA -0.183 3.670 4.340 -0.811 0.000 0.239 169 R C 2.206 178.396 176.300 -0.184 0.000 1.135 169 R CA 1.185 57.168 56.100 -0.195 0.000 0.967 169 R CB -0.280 29.910 30.300 -0.184 0.000 0.861 169 R HN 0.554 nan 8.270 nan 0.000 0.442 170 Q N 0.441 120.112 119.800 -0.216 0.000 2.046 170 Q HA -0.158 3.695 4.340 -0.811 0.000 0.200 170 Q C 2.238 178.077 176.000 -0.267 0.000 0.975 170 Q CA 1.093 56.766 55.803 -0.217 0.000 0.836 170 Q CB -0.208 28.395 28.738 -0.225 0.000 0.896 170 Q HN 0.181 nan 8.270 nan 0.000 0.428 171 L N 0.442 121.488 121.223 -0.295 0.000 1.990 171 L HA -0.206 3.647 4.340 -0.811 0.000 0.213 171 L C 2.158 178.875 176.870 -0.255 0.000 1.072 171 L CA 1.621 56.240 54.840 -0.369 0.000 0.755 171 L CB -0.532 41.392 42.059 -0.224 0.000 0.889 171 L HN -0.011 nan 8.230 nan 0.000 0.432 172 V N -0.158 119.673 119.914 -0.138 0.000 2.358 172 V HA -0.248 3.386 4.120 -0.811 0.000 0.246 172 V C 2.751 178.817 176.094 -0.046 0.000 1.047 172 V CA 1.557 63.828 62.300 -0.049 0.000 1.035 172 V CB -1.208 30.587 31.823 -0.047 0.000 0.658 172 V HN 0.635 nan 8.190 nan 0.000 0.452 173 A N 0.026 122.793 122.820 -0.087 0.000 1.858 173 A HA -0.239 3.594 4.320 -0.811 0.000 0.216 173 A C 1.980 179.532 177.584 -0.054 0.000 1.190 173 A CA 2.077 54.075 52.037 -0.066 0.000 0.617 173 A CB -0.638 18.313 19.000 -0.083 0.000 0.827 173 A HN 0.527 nan 8.150 nan 0.000 0.443 174 D N -1.039 119.282 120.400 -0.132 0.000 2.224 174 D HA -0.019 4.134 4.640 -0.811 0.000 0.205 174 D C 1.150 177.493 176.300 0.071 0.000 0.965 174 D CA 0.852 54.777 54.000 -0.125 0.000 0.852 174 D CB -0.279 40.326 40.800 -0.326 0.000 0.947 174 D HN 0.626 nan 8.370 nan 0.000 0.494 175 F N -0.168 119.770 119.950 -0.022 0.000 2.664 175 F HA 0.112 4.153 4.527 -0.810 0.000 0.303 175 F C 0.056 175.847 175.800 -0.015 0.000 1.092 175 F CA -0.630 57.361 58.000 -0.015 0.000 1.305 175 F CB -0.168 38.825 39.000 -0.012 0.000 1.054 175 F HN -0.190 nan 8.300 nan 0.000 0.565 176 N N 0.966 119.756 118.700 0.149 0.000 2.747 176 N HA -0.201 4.052 4.740 -0.811 0.000 0.249 176 N C -0.628 174.921 175.510 0.066 0.000 1.107 176 N CA 0.204 53.300 53.050 0.077 0.000 0.707 176 N CB -1.725 36.798 38.487 0.060 0.000 1.054 176 N HN 0.250 nan 8.380 nan 0.000 0.555 177 L N 0.090 121.361 121.223 0.079 0.000 2.416 177 L HA 0.136 3.989 4.340 -0.811 0.000 0.272 177 L C 0.827 177.715 176.870 0.030 0.000 1.161 177 L CA 0.108 54.984 54.840 0.061 0.000 0.845 177 L CB 0.392 42.497 42.059 0.077 0.000 1.119 177 L HN 0.118 nan 8.230 nan 0.000 0.464 178 D N 3.454 123.866 120.400 0.020 0.000 2.639 178 D HA 0.313 4.466 4.640 -0.811 0.000 0.233 178 D C -0.989 175.314 176.300 0.006 0.000 1.161 178 D CA 0.031 54.036 54.000 0.008 0.000 1.003 178 D CB 0.567 41.369 40.800 0.003 0.000 1.034 178 D HN 0.142 nan 8.370 nan 0.000 0.514 179 V N 1.193 121.110 119.914 0.005 0.000 2.888 179 V HA 0.777 4.411 4.120 -0.811 0.000 0.309 179 V C -1.017 175.066 176.094 -0.018 0.000 1.114 179 V CA -0.820 61.480 62.300 -0.000 0.000 0.940 179 V CB 1.941 33.775 31.823 0.019 0.000 1.021 179 V HN 0.406 nan 8.190 nan 0.000 0.426 180 A N 5.489 128.285 122.820 -0.040 0.000 2.320 180 A HA 0.700 4.533 4.320 -0.811 0.000 0.287 180 A C -0.476 177.045 177.584 -0.105 0.000 1.181 180 A CA -0.316 51.681 52.037 -0.068 0.000 0.831 180 A CB 0.807 19.759 19.000 -0.079 0.000 1.102 180 A HN 1.039 nan 8.150 nan 0.000 0.513 181 V N 3.875 123.739 119.914 -0.083 0.000 2.406 181 V HA 0.292 3.926 4.120 -0.811 0.000 0.272 181 V C -0.064 175.953 176.094 -0.128 0.000 1.043 181 V CA -0.274 61.984 62.300 -0.070 0.000 0.915 181 V CB 1.202 33.006 31.823 -0.032 0.000 0.988 181 V HN 0.581 nan 8.190 nan 0.000 0.466 182 V N 4.505 124.279 119.914 -0.233 0.000 2.357 182 V HA 0.626 4.259 4.120 -0.811 0.000 0.284 182 V C 0.724 176.789 176.094 -0.048 0.000 1.018 182 V CA -0.395 61.755 62.300 -0.249 0.000 0.841 182 V CB 1.589 33.040 31.823 -0.622 0.000 0.991 182 V HN 0.942 nan 8.190 nan 0.000 0.437 183 G N 3.707 112.523 108.800 0.027 0.000 2.356 183 G HA2 0.563 4.036 3.960 -0.811 0.000 0.298 183 G HA3 0.563 4.036 3.960 -0.811 0.000 0.298 183 G C -0.810 174.168 174.900 0.130 0.000 1.145 183 G CA -0.315 44.843 45.100 0.096 0.000 0.850 183 G HN 0.531 nan 8.290 nan 0.000 0.487 184 V N 4.438 124.453 119.914 0.168 0.000 2.459 184 V HA 0.333 3.966 4.120 -0.811 0.000 0.295 184 V C -1.973 174.202 176.094 0.136 0.000 1.029 184 V CA -1.607 60.791 62.300 0.163 0.000 0.874 184 V CB 2.197 34.133 31.823 0.189 0.000 0.985 184 V HN 0.590 nan 8.190 nan 0.000 0.438 185 P HA 0.092 nan 4.420 nan 0.000 0.268 185 P C -0.026 177.330 177.300 0.093 0.000 1.208 185 P CA 0.075 63.235 63.100 0.101 0.000 0.777 185 P CB 0.225 31.973 31.700 0.080 0.000 0.875 186 T N 1.769 116.376 114.554 0.089 0.000 2.888 186 T HA 0.144 4.008 4.350 -0.811 0.000 0.301 186 T C 0.215 174.949 174.700 0.057 0.000 1.001 186 T CA -0.108 62.038 62.100 0.077 0.000 1.147 186 T CB -0.026 68.885 68.868 0.072 0.000 0.931 186 T HN 0.032 nan 8.240 nan 0.000 0.541 187 V N 5.961 125.906 119.914 0.053 0.000 2.498 187 V HA 0.408 4.041 4.120 -0.811 0.000 0.279 187 V C 0.560 176.666 176.094 0.020 0.000 1.048 187 V CA -0.384 61.940 62.300 0.041 0.000 0.967 187 V CB 0.896 32.751 31.823 0.053 0.000 0.988 187 V HN 0.737 nan 8.190 nan 0.000 0.473 188 R N 2.630 123.138 120.500 0.013 0.000 2.854 188 R HA 0.511 4.364 4.340 -0.811 0.000 0.271 188 R C -0.596 175.700 176.300 -0.007 0.000 0.996 188 R CA -0.990 55.109 56.100 -0.002 0.000 0.961 188 R CB 1.869 32.172 30.300 0.007 0.000 1.182 188 R HN 0.611 nan 8.270 nan 0.000 0.479 189 E N 0.590 120.779 120.200 -0.019 0.000 2.416 189 E HA 0.014 3.878 4.350 -0.811 0.000 0.254 189 E C 0.883 177.479 176.600 -0.008 0.000 1.241 189 E CA 0.190 56.579 56.400 -0.017 0.000 0.969 189 E CB 0.582 30.266 29.700 -0.026 0.000 0.999 189 E HN 0.761 nan 8.360 nan 0.000 0.481 190 A N 1.475 124.292 122.820 -0.006 0.000 1.978 190 A HA -0.205 3.628 4.320 -0.811 0.000 0.220 190 A C 1.340 178.922 177.584 -0.003 0.000 1.170 190 A CA 2.025 54.061 52.037 -0.003 0.000 0.636 190 A CB -0.409 18.589 19.000 -0.003 0.000 0.810 190 A HN 0.588 nan 8.150 nan 0.000 0.448 191 D N -2.684 117.712 120.400 -0.006 0.000 2.340 191 D HA 0.282 4.435 4.640 -0.811 0.000 0.220 191 D C 1.171 177.468 176.300 -0.004 0.000 1.039 191 D CA 1.075 55.071 54.000 -0.006 0.000 0.866 191 D CB -0.307 40.488 40.800 -0.009 0.000 0.913 191 D HN 0.755 nan 8.370 nan 0.000 0.523 192 G N 0.096 108.894 108.800 -0.003 0.000 2.218 192 G HA2 -0.241 3.233 3.960 -0.811 0.000 0.216 192 G HA3 -0.241 3.233 3.960 -0.811 0.000 0.216 192 G C -0.004 174.893 174.900 -0.004 0.000 0.994 192 G CA -0.067 45.033 45.100 0.001 0.000 0.637 192 G HN 0.442 nan 8.290 nan 0.000 0.505 193 L N 2.474 123.690 121.223 -0.013 0.000 2.584 193 L HA 0.633 4.486 4.340 -0.811 0.000 0.272 193 L C 1.043 177.897 176.870 -0.027 0.000 1.195 193 L CA 0.366 55.194 54.840 -0.020 0.000 0.920 193 L CB 0.227 42.270 42.059 -0.028 0.000 1.173 193 L HN 1.006 nan 8.230 nan 0.000 0.489 194 A N 7.134 129.941 122.820 -0.022 0.000 2.524 194 A HA 0.236 4.070 4.320 -0.811 0.000 0.250 194 A C 0.472 178.017 177.584 -0.065 0.000 1.078 194 A CA -0.275 51.748 52.037 -0.022 0.000 0.761 194 A CB -0.326 18.674 19.000 -0.001 0.000 1.012 194 A HN 0.843 nan 8.150 nan 0.000 0.500 195 M N 2.369 121.911 119.600 -0.096 0.000 2.249 195 M HA 0.275 4.268 4.480 -0.811 0.000 0.340 195 M C 0.560 176.664 176.300 -0.328 0.000 1.166 195 M CA 0.813 55.964 55.300 -0.247 0.000 1.115 195 M CB 0.560 32.985 32.600 -0.290 0.000 1.606 195 M HN 0.786 nan 8.290 nan 0.000 0.448 196 S N 0.287 115.723 115.700 -0.439 0.000 2.542 196 S HA 0.267 4.250 4.470 -0.811 0.000 0.276 196 S C 0.634 175.114 174.600 -0.199 0.000 1.148 196 S CA -0.356 57.704 58.200 -0.232 0.000 0.886 196 S CB 1.286 64.454 63.200 -0.053 0.000 1.109 196 S HN 0.808 nan 8.310 nan 0.000 0.458 197 S N 3.540 119.268 115.700 0.047 0.000 2.419 197 S HA -0.108 3.876 4.470 -0.811 0.000 0.235 197 S C 1.559 176.071 174.600 -0.145 0.000 1.019 197 S CA 0.742 58.960 58.200 0.029 0.000 0.982 197 S CB -0.453 62.829 63.200 0.136 0.000 0.789 197 S HN 0.754 nan 8.310 nan 0.000 0.490 198 R N 1.409 121.872 120.500 -0.062 0.000 2.237 198 R HA 0.102 3.956 4.340 -0.811 0.000 0.219 198 R C 1.353 177.616 176.300 -0.062 0.000 1.080 198 R CA 0.913 56.999 56.100 -0.023 0.000 0.995 198 R CB -0.422 29.959 30.300 0.136 0.000 0.875 198 R HN 0.424 nan 8.270 nan 0.000 0.462 199 N N 0.612 119.252 118.700 -0.099 0.000 2.364 199 N HA -0.109 4.145 4.740 -0.811 0.000 0.183 199 N C 1.372 176.821 175.510 -0.102 0.000 1.022 199 N CA 0.786 53.789 53.050 -0.079 0.000 0.883 199 N CB -0.066 38.361 38.487 -0.100 0.000 0.965 199 N HN 0.103 nan 8.380 nan 0.000 0.438 200 R N -0.021 120.353 120.500 -0.211 0.000 2.189 200 R HA -0.018 3.835 4.340 -0.811 0.000 0.223 200 R C 1.269 177.467 176.300 -0.171 0.000 1.092 200 R CA 0.532 56.498 56.100 -0.223 0.000 0.989 200 R CB -0.559 29.561 30.300 -0.300 0.000 0.876 200 R HN 0.532 nan 8.270 nan 0.000 0.457 201 Y N 0.410 120.705 120.300 -0.008 0.000 2.561 201 Y HA 0.065 4.128 4.550 -0.812 0.000 0.291 201 Y C 0.946 176.838 175.900 -0.013 0.000 1.141 201 Y CA -0.373 57.721 58.100 -0.010 0.000 1.303 201 Y CB 0.144 38.597 38.460 -0.012 0.000 1.015 201 Y HN -0.152 nan 8.280 nan 0.000 0.547 202 L N 1.868 123.155 121.223 0.107 0.000 2.349 202 L HA 0.131 3.984 4.340 -0.811 0.000 0.275 202 L C 0.039 176.930 176.870 0.035 0.000 1.115 202 L CA -0.830 54.046 54.840 0.059 0.000 0.820 202 L CB 0.372 42.448 42.059 0.028 0.000 1.135 202 L HN 0.185 nan 8.230 nan 0.000 0.445 203 D N 3.013 123.430 120.400 0.029 0.000 2.398 203 D HA 0.176 4.330 4.640 -0.811 0.000 0.247 203 D C -2.049 174.256 176.300 0.008 0.000 1.227 203 D CA -1.959 52.051 54.000 0.017 0.000 0.980 203 D CB 0.361 41.170 40.800 0.015 0.000 1.106 203 D HN 0.128 nan 8.370 nan 0.000 0.493 204 P HA -0.125 nan 4.420 nan 0.000 0.216 204 P C 1.206 178.505 177.300 -0.002 0.000 1.153 204 P CA 2.553 65.653 63.100 -0.001 0.000 0.858 204 P CB -0.089 31.610 31.700 -0.001 0.000 0.789 205 A N -0.471 122.348 122.820 -0.001 0.000 1.898 205 A HA -0.252 3.582 4.320 -0.811 0.000 0.216 205 A C 2.234 179.817 177.584 -0.002 0.000 1.181 205 A CA 1.590 53.626 52.037 -0.002 0.000 0.620 205 A CB -1.282 17.717 19.000 -0.002 0.000 0.819 205 A HN 0.198 nan 8.150 nan 0.000 0.442 206 Q N -1.151 118.649 119.800 0.000 0.000 2.119 206 Q HA -0.194 3.659 4.340 -0.811 0.000 0.201 206 Q C 2.306 178.305 176.000 -0.002 0.000 0.972 206 Q CA 1.554 57.357 55.803 0.000 0.000 0.847 206 Q CB -0.178 28.564 28.738 0.006 0.000 0.903 206 Q HN 0.580 nan 8.270 nan 0.000 0.433 207 R N 1.216 121.714 120.500 -0.002 0.000 2.081 207 R HA -0.120 3.733 4.340 -0.811 0.000 0.235 207 R C 1.931 178.225 176.300 -0.010 0.000 1.131 207 R CA 1.787 57.883 56.100 -0.008 0.000 0.960 207 R CB -0.783 29.511 30.300 -0.010 0.000 0.856 207 R HN 0.224 nan 8.270 nan 0.000 0.436 208 A N 0.331 123.146 122.820 -0.008 0.000 1.877 208 A HA -0.008 3.826 4.320 -0.811 0.000 0.216 208 A C 2.409 179.988 177.584 -0.009 0.000 1.186 208 A CA 1.827 53.859 52.037 -0.008 0.000 0.620 208 A CB -1.123 17.872 19.000 -0.007 0.000 0.822 208 A HN 0.513 nan 8.150 nan 0.000 0.443 209 A N -0.266 122.549 122.820 -0.008 0.000 1.969 209 A HA 0.222 4.056 4.320 -0.811 0.000 0.218 209 A C 2.391 179.969 177.584 -0.011 0.000 1.169 209 A CA 1.744 53.776 52.037 -0.009 0.000 0.635 209 A CB -0.866 18.129 19.000 -0.009 0.000 0.810 209 A HN 1.093 nan 8.150 nan 0.000 0.445 210 A N -0.625 122.188 122.820 -0.011 0.000 2.125 210 A HA 0.001 3.835 4.320 -0.811 0.000 0.219 210 A C 2.111 179.687 177.584 -0.014 0.000 1.156 210 A CA 1.411 53.440 52.037 -0.014 0.000 0.671 210 A CB -0.899 18.093 19.000 -0.014 0.000 0.794 210 A HN 0.682 nan 8.150 nan 0.000 0.459 211 V N -0.220 119.687 119.914 -0.013 0.000 2.688 211 V HA -0.226 3.407 4.120 -0.811 0.000 0.256 211 V C 2.663 178.752 176.094 -0.009 0.000 1.084 211 V CA 1.877 64.171 62.300 -0.011 0.000 1.103 211 V CB -0.772 31.046 31.823 -0.010 0.000 0.688 211 V HN 0.630 nan 8.190 nan 0.000 0.480 212 A N -0.454 122.359 122.820 -0.010 0.000 1.978 212 A HA -0.184 3.649 4.320 -0.811 0.000 0.220 212 A C 2.025 179.603 177.584 -0.010 0.000 1.170 212 A CA 2.071 54.103 52.037 -0.009 0.000 0.636 212 A CB -0.486 18.508 19.000 -0.011 0.000 0.810 212 A HN 0.526 nan 8.150 nan 0.000 0.448 213 L N 0.491 121.706 121.223 -0.014 0.000 1.994 213 L HA -0.178 3.675 4.340 -0.811 0.000 0.208 213 L C 3.072 179.939 176.870 -0.006 0.000 1.071 213 L CA 2.427 57.258 54.840 -0.015 0.000 0.745 213 L CB -0.748 41.298 42.059 -0.022 0.000 0.892 213 L HN 0.563 nan 8.230 nan 0.000 0.431 214 S N -0.822 114.876 115.700 -0.003 0.000 2.383 214 S HA -0.118 3.866 4.470 -0.811 0.000 0.227 214 S C 2.142 176.748 174.600 0.010 0.000 1.026 214 S CA 0.724 58.927 58.200 0.004 0.000 0.981 214 S CB -0.761 62.442 63.200 0.004 0.000 0.818 214 S HN 0.315 nan 8.310 nan 0.000 0.472 215 A N 2.267 125.090 122.820 0.006 0.000 1.902 215 A HA 0.265 4.098 4.320 -0.811 0.000 0.217 215 A C 2.551 180.143 177.584 0.014 0.000 1.181 215 A CA 1.823 53.865 52.037 0.008 0.000 0.623 215 A CB -1.502 17.499 19.000 0.001 0.000 0.818 215 A HN 0.850 nan 8.150 nan 0.000 0.443 216 A N -0.210 122.615 122.820 0.009 0.000 1.877 216 A HA -0.028 3.805 4.320 -0.811 0.000 0.216 216 A C 2.184 179.778 177.584 0.017 0.000 1.186 216 A CA 1.497 53.540 52.037 0.010 0.000 0.620 216 A CB -0.631 18.371 19.000 0.003 0.000 0.822 216 A HN 0.469 nan 8.150 nan 0.000 0.443 217 L N -0.736 120.495 121.223 0.013 0.000 2.046 217 L HA -0.151 3.702 4.340 -0.811 0.000 0.208 217 L C 2.752 179.639 176.870 0.028 0.000 1.077 217 L CA 1.783 56.630 54.840 0.012 0.000 0.747 217 L CB -0.988 41.073 42.059 0.003 0.000 0.896 217 L HN 0.351 nan 8.230 nan 0.000 0.432 218 T N -0.105 114.478 114.554 0.049 0.000 2.821 218 T HA -0.096 3.767 4.350 -0.811 0.000 0.267 218 T C 2.054 176.859 174.700 0.176 0.000 1.046 218 T CA 1.121 63.286 62.100 0.108 0.000 1.139 218 T CB -0.193 68.737 68.868 0.102 0.000 0.871 218 T HN 0.421 nan 8.240 nan 0.000 0.454 219 A N 1.744 124.624 122.820 0.101 0.000 1.883 219 A HA 0.095 3.928 4.320 -0.811 0.000 0.217 219 A C 2.686 180.326 177.584 0.094 0.000 1.186 219 A CA 1.919 54.013 52.037 0.094 0.000 0.624 219 A CB -1.239 17.786 19.000 0.043 0.000 0.822 219 A HN 0.504 nan 8.150 nan 0.000 0.444 220 A N -0.114 122.738 122.820 0.052 0.000 1.883 220 A HA 0.073 3.906 4.320 -0.811 0.000 0.217 220 A C 2.513 180.099 177.584 0.003 0.000 1.186 220 A CA 2.400 54.452 52.037 0.024 0.000 0.624 220 A CB -1.101 17.904 19.000 0.007 0.000 0.822 220 A HN 1.184 nan 8.150 nan 0.000 0.444 221 A N -1.148 121.661 122.820 -0.019 0.000 1.972 221 A HA -0.140 3.693 4.320 -0.811 0.000 0.219 221 A C 1.903 179.343 177.584 -0.239 0.000 1.169 221 A CA 1.939 53.898 52.037 -0.130 0.000 0.635 221 A CB -0.753 18.143 19.000 -0.175 0.000 0.810 221 A HN 0.715 nan 8.150 nan 0.000 0.446 222 H N -0.971 118.096 119.070 -0.005 0.000 2.415 222 H HA 0.294 4.851 4.556 0.000 0.000 0.297 222 H C 2.349 177.675 175.328 -0.003 0.000 1.048 222 H CA 0.969 57.015 56.048 -0.004 0.000 1.365 222 H CB -0.080 29.680 29.762 -0.003 0.000 1.421 222 H HN 0.487 nan 8.280 nan 0.000 0.533 223 A N 1.009 123.884 122.820 0.091 0.000 2.070 223 A HA -0.076 3.757 4.320 -0.811 0.000 0.220 223 A C 2.383 179.978 177.584 0.019 0.000 1.159 223 A CA 1.249 53.315 52.037 0.048 0.000 0.656 223 A CB -0.867 18.154 19.000 0.036 0.000 0.800 223 A HN 0.460 nan 8.150 nan 0.000 0.453 224 A N -0.004 122.814 122.820 -0.003 0.000 2.125 224 A HA -0.043 3.790 4.320 -0.811 0.000 0.219 224 A C 2.256 179.832 177.584 -0.014 0.000 1.156 224 A CA 2.034 54.061 52.037 -0.017 0.000 0.671 224 A CB -1.320 17.655 19.000 -0.041 0.000 0.794 224 A HN 0.784 nan 8.150 nan 0.000 0.459 225 T N -2.474 112.076 114.554 -0.007 0.000 2.897 225 T HA 0.013 3.876 4.350 -0.811 0.000 0.271 225 T C 1.482 176.184 174.700 0.002 0.000 1.084 225 T CA 1.446 63.546 62.100 -0.001 0.000 1.123 225 T CB -0.352 68.522 68.868 0.010 0.000 0.865 225 T HN 0.617 nan 8.240 nan 0.000 0.496 226 A N 0.696 123.519 122.820 0.005 0.000 2.345 226 A HA 0.676 4.510 4.320 -0.811 0.000 0.225 226 A C 1.245 178.830 177.584 0.002 0.000 1.243 226 A CA 0.259 52.299 52.037 0.005 0.000 0.875 226 A CB -0.608 18.397 19.000 0.009 0.000 0.929 226 A HN 1.360 nan 8.150 nan 0.000 0.502 227 G N -2.491 106.308 108.800 -0.002 0.000 2.525 227 G HA2 0.307 3.780 3.960 -0.811 0.000 0.685 227 G HA3 0.307 3.780 3.960 -0.811 0.000 0.685 227 G C 0.747 175.644 174.900 -0.005 0.000 1.290 227 G CA -0.222 44.876 45.100 -0.004 0.000 0.915 227 G HN 1.180 nan 8.290 nan 0.000 0.548 228 A N -0.930 121.886 122.820 -0.006 0.000 1.898 228 A HA 0.037 3.870 4.320 -0.811 0.000 0.216 228 A C 2.297 179.879 177.584 -0.003 0.000 1.181 228 A CA 2.737 54.770 52.037 -0.007 0.000 0.620 228 A CB -0.499 18.496 19.000 -0.008 0.000 0.819 228 A HN 1.206 nan 8.150 nan 0.000 0.442 229 Q N -0.168 119.632 119.800 -0.001 0.000 2.079 229 Q HA -0.013 3.840 4.340 -0.811 0.000 0.200 229 Q C 2.099 178.101 176.000 0.003 0.000 0.974 229 Q CA 2.070 57.874 55.803 0.002 0.000 0.840 229 Q CB -0.644 28.095 28.738 0.002 0.000 0.898 229 Q HN 0.555 nan 8.270 nan 0.000 0.430 230 A N 0.324 123.146 122.820 0.003 0.000 1.917 230 A HA -0.163 3.671 4.320 -0.811 0.000 0.219 230 A C 2.280 179.868 177.584 0.007 0.000 1.182 230 A CA 2.157 54.198 52.037 0.006 0.000 0.633 230 A CB -1.258 17.746 19.000 0.007 0.000 0.819 230 A HN 0.517 nan 8.150 nan 0.000 0.448 231 A N -0.448 122.374 122.820 0.004 0.000 1.858 231 A HA -0.043 3.790 4.320 -0.811 0.000 0.216 231 A C 2.210 179.797 177.584 0.005 0.000 1.190 231 A CA 1.543 53.582 52.037 0.003 0.000 0.617 231 A CB -0.654 18.341 19.000 -0.007 0.000 0.827 231 A HN 0.469 nan 8.150 nan 0.000 0.443 232 L N -0.492 120.734 121.223 0.005 0.000 2.046 232 L HA -0.209 3.644 4.340 -0.811 0.000 0.208 232 L C 2.156 179.033 176.870 0.010 0.000 1.077 232 L CA 1.566 56.411 54.840 0.009 0.000 0.747 232 L CB -0.617 41.447 42.059 0.009 0.000 0.896 232 L HN 0.314 nan 8.230 nan 0.000 0.432 233 D N -0.024 120.381 120.400 0.009 0.000 2.117 233 D HA -0.157 3.997 4.640 -0.811 0.000 0.197 233 D C 2.221 178.526 176.300 0.009 0.000 0.987 233 D CA 1.426 55.431 54.000 0.009 0.000 0.829 233 D CB -0.127 40.678 40.800 0.007 0.000 0.961 233 D HN 0.321 nan 8.370 nan 0.000 0.460 234 A N 1.010 123.837 122.820 0.011 0.000 1.877 234 A HA -0.077 3.757 4.320 -0.811 0.000 0.216 234 A C 2.312 179.904 177.584 0.013 0.000 1.186 234 A CA 2.363 54.408 52.037 0.013 0.000 0.620 234 A CB -0.813 18.199 19.000 0.020 0.000 0.822 234 A HN 0.241 nan 8.150 nan 0.000 0.443 235 A N -0.388 122.440 122.820 0.013 0.000 1.902 235 A HA -0.136 3.697 4.320 -0.811 0.000 0.217 235 A C 2.190 179.779 177.584 0.008 0.000 1.181 235 A CA 2.105 54.149 52.037 0.011 0.000 0.623 235 A CB -0.430 18.577 19.000 0.011 0.000 0.818 235 A HN 0.465 nan 8.150 nan 0.000 0.443 236 R N 0.184 120.690 120.500 0.009 0.000 2.096 236 R HA 0.004 3.857 4.340 -0.811 0.000 0.235 236 R C 2.108 178.411 176.300 0.005 0.000 1.127 236 R CA 1.836 57.940 56.100 0.008 0.000 0.968 236 R CB -0.813 29.493 30.300 0.010 0.000 0.861 236 R HN 0.388 nan 8.270 nan 0.000 0.440 237 A N -0.294 122.529 122.820 0.005 0.000 1.902 237 A HA -0.087 3.746 4.320 -0.811 0.000 0.217 237 A C 2.292 179.877 177.584 0.002 0.000 1.181 237 A CA 1.727 53.766 52.037 0.003 0.000 0.623 237 A CB -0.681 18.322 19.000 0.004 0.000 0.818 237 A HN 0.183 nan 8.150 nan 0.000 0.443 238 V N 0.100 120.016 119.914 0.002 0.000 2.295 238 V HA -0.254 3.379 4.120 -0.811 0.000 0.246 238 V C 2.567 178.659 176.094 -0.003 0.000 1.049 238 V CA 1.982 64.282 62.300 0.000 0.000 1.024 238 V CB -0.800 31.024 31.823 0.002 0.000 0.648 238 V HN 0.567 nan 8.190 nan 0.000 0.447 239 L N -0.227 120.994 121.223 -0.004 0.000 2.046 239 L HA -0.176 3.677 4.340 -0.811 0.000 0.208 239 L C 2.267 179.133 176.870 -0.007 0.000 1.077 239 L CA 1.494 56.329 54.840 -0.008 0.000 0.747 239 L CB -0.744 41.309 42.059 -0.010 0.000 0.896 239 L HN 0.307 nan 8.230 nan 0.000 0.432 240 D N 0.169 120.567 120.400 -0.004 0.000 2.264 240 D HA -0.103 4.050 4.640 -0.811 0.000 0.208 240 D C 2.090 178.388 176.300 -0.004 0.000 0.966 240 D CA 1.226 55.224 54.000 -0.004 0.000 0.864 240 D CB 0.091 40.891 40.800 -0.001 0.000 0.933 240 D HN 0.317 nan 8.370 nan 0.000 0.499 241 A N 0.145 122.963 122.820 -0.004 0.000 2.169 241 A HA 0.317 4.150 4.320 -0.811 0.000 0.212 241 A C 1.299 178.880 177.584 -0.006 0.000 1.153 241 A CA 0.579 52.614 52.037 -0.004 0.000 0.756 241 A CB 0.080 19.078 19.000 -0.004 0.000 0.813 241 A HN 0.136 nan 8.150 nan 0.000 0.471 242 A N 0.953 123.769 122.820 -0.007 0.000 2.444 242 A HA 0.566 4.399 4.320 -0.811 0.000 0.332 242 A C -1.070 176.508 177.584 -0.009 0.000 1.430 242 A CA -1.378 50.654 52.037 -0.008 0.000 0.975 242 A CB 0.300 19.294 19.000 -0.010 0.000 1.147 242 A HN 0.209 nan 8.150 nan 0.000 0.524 243 P HA -0.127 nan 4.420 nan 0.000 0.219 243 P C 1.158 178.452 177.300 -0.010 0.000 1.146 243 P CA 1.813 64.908 63.100 -0.008 0.000 0.808 243 P CB 0.197 31.893 31.700 -0.007 0.000 0.779 244 G N -0.507 108.287 108.800 -0.010 0.000 3.371 244 G HA2 0.262 3.736 3.960 -0.811 0.000 0.248 244 G HA3 0.262 3.736 3.960 -0.811 0.000 0.248 244 G C -0.019 174.872 174.900 -0.015 0.000 1.161 244 G CA -0.020 45.073 45.100 -0.012 0.000 0.796 244 G HN 0.147 nan 8.290 nan 0.000 0.539 245 V N 1.161 121.065 119.914 -0.016 0.000 2.384 245 V HA 0.689 4.323 4.120 -0.811 0.000 0.287 245 V C -0.024 176.056 176.094 -0.024 0.000 1.020 245 V CA -0.935 61.352 62.300 -0.022 0.000 0.850 245 V CB 1.280 33.090 31.823 -0.022 0.000 0.987 245 V HN 0.306 nan 8.190 nan 0.000 0.436 246 A N 5.289 128.092 122.820 -0.029 0.000 2.258 246 A HA 0.756 4.589 4.320 -0.811 0.000 0.316 246 A C -0.488 177.071 177.584 -0.042 0.000 1.279 246 A CA -0.478 51.542 52.037 -0.029 0.000 0.876 246 A CB 1.054 20.039 19.000 -0.027 0.000 1.170 246 A HN 0.626 nan 8.150 nan 0.000 0.520 247 V N 3.062 122.954 119.914 -0.037 0.000 2.488 247 V HA 0.082 3.715 4.120 -0.811 0.000 0.277 247 V C 1.045 177.109 176.094 -0.050 0.000 1.046 247 V CA 0.376 62.644 62.300 -0.053 0.000 0.986 247 V CB 1.272 33.076 31.823 -0.032 0.000 0.989 247 V HN 1.085 nan 8.190 nan 0.000 0.475 248 D N 3.243 123.583 120.400 -0.100 0.000 2.202 248 D HA 0.033 4.186 4.640 -0.811 0.000 0.214 248 D C 0.100 176.422 176.300 0.036 0.000 0.967 248 D CA 1.141 55.103 54.000 -0.063 0.000 0.871 248 D CB 0.334 41.056 40.800 -0.131 0.000 1.020 248 D HN 0.610 nan 8.370 nan 0.000 0.474 249 Y N -1.447 118.858 120.300 0.009 0.000 2.597 249 Y HA 0.627 4.689 4.550 -0.813 0.000 0.340 249 Y C -1.801 174.104 175.900 0.008 0.000 1.097 249 Y CA -1.861 56.245 58.100 0.010 0.000 1.037 249 Y CB 0.991 39.461 38.460 0.017 0.000 1.305 249 Y HN -0.135 nan 8.280 nan 0.000 0.463 250 L N 2.813 124.205 121.223 0.281 0.000 2.555 250 L HA 0.640 4.493 4.340 -0.811 0.000 0.264 250 L C -1.777 175.187 176.870 0.158 0.000 0.972 250 L CA -0.341 54.612 54.840 0.188 0.000 0.876 250 L CB 1.524 43.630 42.059 0.079 0.000 1.216 250 L HN 0.782 nan 8.230 nan 0.000 0.415 251 E N 4.257 124.550 120.200 0.156 0.000 2.272 251 E HA 0.456 4.319 4.350 -0.811 0.000 0.269 251 E C -1.643 174.972 176.600 0.025 0.000 0.877 251 E CA -0.764 55.671 56.400 0.058 0.000 0.755 251 E CB 3.057 32.749 29.700 -0.013 0.000 1.192 251 E HN 0.521 nan 8.360 nan 0.000 0.422 252 L N 3.033 124.257 121.223 0.003 0.000 2.296 252 L HA 0.482 4.335 4.340 -0.811 0.000 0.286 252 L C -0.746 176.111 176.870 -0.021 0.000 1.023 252 L CA -0.140 54.692 54.840 -0.014 0.000 0.812 252 L CB 0.568 42.620 42.059 -0.012 0.000 1.223 252 L HN 0.348 nan 8.230 nan 0.000 0.421 253 R N 1.866 122.348 120.500 -0.030 0.000 2.855 253 R HA 0.422 4.275 4.340 -0.811 0.000 0.266 253 R C -1.096 175.193 176.300 -0.018 0.000 1.034 253 R CA -0.831 55.255 56.100 -0.022 0.000 0.944 253 R CB 1.174 31.464 30.300 -0.017 0.000 1.219 253 R HN 0.815 nan 8.270 nan 0.000 0.474 254 D N -0.365 120.032 120.400 -0.005 0.000 2.384 254 D HA 0.007 4.161 4.640 -0.811 0.000 0.244 254 D C 1.552 177.873 176.300 0.034 0.000 1.251 254 D CA -0.355 53.648 54.000 0.004 0.000 0.961 254 D CB 0.401 41.203 40.800 0.003 0.000 1.116 254 D HN 0.585 nan 8.370 nan 0.000 0.484 255 I N -3.535 117.065 120.570 0.050 0.000 2.614 255 I HA 0.081 3.764 4.170 -0.811 0.000 0.258 255 I C 1.581 177.806 176.117 0.179 0.000 1.189 255 I CA 1.183 62.562 61.300 0.132 0.000 1.462 255 I CB -0.616 37.456 38.000 0.119 0.000 1.092 255 I HN 0.394 nan 8.210 nan 0.000 0.442 256 G N 0.936 109.780 108.800 0.074 0.000 3.141 256 G HA2 0.311 3.785 3.960 -0.811 0.000 0.218 256 G HA3 0.311 3.785 3.960 -0.811 0.000 0.218 256 G C 1.024 175.933 174.900 0.016 0.000 1.170 256 G CA -0.176 44.937 45.100 0.022 0.000 0.769 256 G HN 0.497 nan 8.290 nan 0.000 0.546 257 L N -1.603 119.655 121.223 0.059 0.000 4.560 257 L HA -0.169 3.684 4.340 -0.811 0.000 0.415 257 L C 1.557 178.420 176.870 -0.011 0.000 1.123 257 L CA -0.071 54.788 54.840 0.032 0.000 0.991 257 L CB -1.878 40.198 42.059 0.029 0.000 2.127 257 L HN 0.357 nan 8.230 nan 0.000 0.765 258 G N -0.137 108.655 108.800 -0.012 0.000 2.535 258 G HA2 0.503 3.976 3.960 -0.811 0.000 0.282 258 G HA3 0.503 3.976 3.960 -0.811 0.000 0.282 258 G C -2.461 172.429 174.900 -0.017 0.000 1.350 258 G CA -0.782 44.305 45.100 -0.020 0.000 1.039 258 G HN -0.000 nan 8.290 nan 0.000 0.509 259 P HA 0.129 nan 4.420 nan 0.000 0.268 259 P C -0.007 177.285 177.300 -0.013 0.000 1.204 259 P CA -0.318 62.772 63.100 -0.016 0.000 0.768 259 P CB 0.567 32.258 31.700 -0.015 0.000 0.842 260 M N 6.463 126.055 119.600 -0.014 0.000 2.260 260 M HA 0.161 4.154 4.480 -0.811 0.000 0.348 260 M C -2.103 174.191 176.300 -0.011 0.000 1.342 260 M CA -1.457 53.836 55.300 -0.013 0.000 1.040 260 M CB -0.590 32.001 32.600 -0.014 0.000 1.810 260 M HN 0.223 nan 8.290 nan 0.000 0.453 261 P HA 0.168 nan 4.420 nan 0.000 0.278 261 P C 0.428 177.722 177.300 -0.008 0.000 1.258 261 P CA -0.379 62.716 63.100 -0.009 0.000 0.811 261 P CB 0.665 32.360 31.700 -0.008 0.000 1.063 262 L N -0.332 120.887 121.223 -0.007 0.000 1.989 262 L HA -0.088 3.766 4.340 -0.811 0.000 0.211 262 L C 0.928 177.794 176.870 -0.007 0.000 1.071 262 L CA 1.493 56.329 54.840 -0.007 0.000 0.749 262 L CB -0.686 41.370 42.059 -0.005 0.000 0.890 262 L HN 0.422 nan 8.230 nan 0.000 0.431 263 N N -0.001 118.695 118.700 -0.007 0.000 2.399 263 N HA 0.550 4.803 4.740 -0.811 0.000 0.280 263 N C -0.205 175.300 175.510 -0.008 0.000 1.008 263 N CA 0.415 53.461 53.050 -0.008 0.000 0.894 263 N CB 2.418 40.902 38.487 -0.006 0.000 1.273 263 N HN 0.250 nan 8.380 nan 0.000 0.486 264 G N 0.300 109.094 108.800 -0.010 0.000 2.351 264 G HA2 0.049 3.522 3.960 -0.811 0.000 0.279 264 G HA3 0.049 3.522 3.960 -0.811 0.000 0.279 264 G C -1.530 173.362 174.900 -0.013 0.000 1.297 264 G CA -0.649 44.445 45.100 -0.010 0.000 0.886 264 G HN 0.316 nan 8.290 nan 0.000 0.493 265 S N -0.398 115.295 115.700 -0.010 0.000 2.537 265 S HA 0.731 4.715 4.470 -0.811 0.000 0.275 265 S C 0.565 175.156 174.600 -0.015 0.000 1.272 265 S CA 0.350 58.543 58.200 -0.013 0.000 1.050 265 S CB 1.205 64.403 63.200 -0.003 0.000 0.961 265 S HN 1.470 nan 8.310 nan 0.000 0.496 266 G N 1.154 109.936 108.800 -0.030 0.000 2.921 266 G HA2 0.733 4.206 3.960 -0.811 0.000 0.291 266 G HA3 0.733 4.206 3.960 -0.811 0.000 0.291 266 G C -1.516 173.334 174.900 -0.084 0.000 1.370 266 G CA -0.829 44.247 45.100 -0.041 0.000 0.847 266 G HN 0.521 nan 8.290 nan 0.000 0.532 267 R N -1.055 119.376 120.500 -0.115 0.000 2.574 267 R HA 0.621 4.474 4.340 -0.811 0.000 0.288 267 R C -1.764 174.450 176.300 -0.144 0.000 1.004 267 R CA -0.639 55.330 56.100 -0.219 0.000 0.895 267 R CB 1.688 31.717 30.300 -0.450 0.000 1.191 267 R HN 0.504 nan 8.270 nan 0.000 0.444 268 L N 5.090 126.240 121.223 -0.122 0.000 2.282 268 L HA 0.621 4.474 4.340 -0.811 0.000 0.288 268 L C -1.685 175.164 176.870 -0.034 0.000 1.033 268 L CA -0.350 54.458 54.840 -0.053 0.000 0.807 268 L CB 1.266 43.305 42.059 -0.034 0.000 1.209 268 L HN 0.628 nan 8.230 nan 0.000 0.423 269 L N 5.790 127.038 121.223 0.042 0.000 2.365 269 L HA 0.754 4.607 4.340 -0.811 0.000 0.273 269 L C -0.621 176.379 176.870 0.217 0.000 1.000 269 L CA -0.563 54.359 54.840 0.136 0.000 0.819 269 L CB 1.973 44.161 42.059 0.216 0.000 1.284 269 L HN 0.413 nan 8.230 nan 0.000 0.418 270 V N 1.923 121.902 119.914 0.108 0.000 2.823 270 V HA 0.964 4.598 4.120 -0.811 0.000 0.312 270 V C -1.055 174.859 176.094 -0.300 0.000 1.072 270 V CA -0.268 62.000 62.300 -0.054 0.000 0.937 270 V CB 1.996 33.792 31.823 -0.045 0.000 1.013 270 V HN 0.876 nan 8.190 nan 0.000 0.430 271 A N 4.738 127.140 122.820 -0.697 0.000 2.371 271 A HA 1.047 4.880 4.320 -0.811 0.000 0.311 271 A C -0.490 176.873 177.584 -0.367 0.000 1.068 271 A CA -0.013 51.663 52.037 -0.602 0.000 0.744 271 A CB 1.773 20.183 19.000 -0.983 0.000 1.239 271 A HN 2.154 nan 8.150 nan 0.000 0.435 272 A N 1.977 124.673 122.820 -0.206 0.000 2.594 272 A HA 0.815 4.648 4.320 -0.811 0.000 0.295 272 A C -0.732 176.799 177.584 -0.088 0.000 1.071 272 A CA -0.711 51.249 52.037 -0.128 0.000 0.685 272 A CB 1.282 20.225 19.000 -0.094 0.000 1.285 272 A HN 0.806 nan 8.150 nan 0.000 0.405 273 R N 0.224 120.685 120.500 -0.066 0.000 2.393 273 R HA 0.613 4.467 4.340 -0.811 0.000 0.310 273 R C -1.564 174.716 176.300 -0.034 0.000 0.968 273 R CA -0.555 55.517 56.100 -0.048 0.000 0.867 273 R CB 1.461 31.734 30.300 -0.045 0.000 1.124 273 R HN 0.487 nan 8.270 nan 0.000 0.450 274 L N 3.161 124.370 121.223 -0.024 0.000 2.295 274 L HA 0.354 4.207 4.340 -0.811 0.000 0.281 274 L C 1.055 177.916 176.870 -0.015 0.000 1.018 274 L CA 0.379 55.209 54.840 -0.016 0.000 0.841 274 L CB 1.425 43.479 42.059 -0.008 0.000 1.218 274 L HN 0.965 nan 8.230 nan 0.000 0.424 275 G N 2.576 111.365 108.800 -0.018 0.000 2.634 275 G HA2 -0.440 3.034 3.960 -0.811 0.000 0.318 275 G HA3 -0.440 3.034 3.960 -0.811 0.000 0.318 275 G C 0.879 175.760 174.900 -0.033 0.000 1.207 275 G CA 0.820 45.906 45.100 -0.022 0.000 0.987 275 G HN 0.683 nan 8.290 nan 0.000 0.547 276 T N -2.032 112.498 114.554 -0.042 0.000 3.086 276 T HA 0.454 4.317 4.350 -0.811 0.000 0.250 276 T C 0.855 175.514 174.700 -0.069 0.000 1.074 276 T CA 1.437 63.500 62.100 -0.063 0.000 0.988 276 T CB 0.204 69.021 68.868 -0.086 0.000 0.988 276 T HN 0.701 nan 8.240 nan 0.000 0.530 277 T N 2.754 117.285 114.554 -0.038 0.000 2.744 277 T HA 0.444 4.307 4.350 -0.811 0.000 0.291 277 T C -0.338 174.355 174.700 -0.012 0.000 0.957 277 T CA -0.631 61.462 62.100 -0.012 0.000 1.002 277 T CB 1.488 70.390 68.868 0.057 0.000 0.919 277 T HN 0.273 nan 8.240 nan 0.000 0.468 278 R N 3.819 124.308 120.500 -0.018 0.000 2.265 278 R HA 0.588 4.441 4.340 -0.811 0.000 0.319 278 R C -0.965 175.324 176.300 -0.018 0.000 1.006 278 R CA -0.478 55.602 56.100 -0.034 0.000 0.880 278 R CB 0.372 30.642 30.300 -0.049 0.000 1.077 278 R HN 0.568 nan 8.270 nan 0.000 0.454 279 L N 5.394 126.596 121.223 -0.035 0.000 2.341 279 L HA 0.570 4.424 4.340 -0.811 0.000 0.267 279 L C -0.676 176.163 176.870 -0.052 0.000 1.009 279 L CA -1.063 53.762 54.840 -0.025 0.000 0.819 279 L CB 1.905 43.951 42.059 -0.022 0.000 1.323 279 L HN 0.491 nan 8.230 nan 0.000 0.425 280 L N 1.095 122.305 121.223 -0.023 0.000 2.341 280 L HA 0.692 4.545 4.340 -0.811 0.000 0.267 280 L C -1.198 175.676 176.870 0.008 0.000 1.009 280 L CA -0.576 54.254 54.840 -0.017 0.000 0.819 280 L CB 2.205 44.290 42.059 0.044 0.000 1.323 280 L HN 0.521 nan 8.230 nan 0.000 0.425 281 D N 0.550 120.958 120.400 0.013 0.000 2.622 281 D HA 0.463 4.617 4.640 -0.811 0.000 0.255 281 D C -1.807 174.514 176.300 0.035 0.000 1.246 281 D CA -0.335 53.681 54.000 0.026 0.000 0.795 281 D CB 2.662 43.466 40.800 0.006 0.000 1.369 281 D HN 0.704 nan 8.370 nan 0.000 0.425 282 N N 0.201 118.914 118.700 0.022 0.000 2.823 282 N HA 0.656 4.909 4.740 -0.811 0.000 0.251 282 N C -1.730 173.746 175.510 -0.056 0.000 1.392 282 N CA -0.768 52.268 53.050 -0.023 0.000 0.864 282 N CB 1.780 40.242 38.487 -0.042 0.000 1.481 282 N HN 0.409 nan 8.380 nan 0.000 0.508 283 I N -0.336 120.170 120.570 -0.106 0.000 2.918 283 I HA 0.725 4.408 4.170 -0.811 0.000 0.301 283 I C -0.962 175.071 176.117 -0.139 0.000 1.312 283 I CA -1.101 60.144 61.300 -0.092 0.000 1.007 283 I CB 2.093 40.065 38.000 -0.047 0.000 1.281 283 I HN 0.963 nan 8.210 nan 0.000 0.440 284 A N 6.769 129.523 122.820 -0.110 0.000 2.462 284 A HA 0.582 4.415 4.320 -0.811 0.000 0.243 284 A C -0.739 176.790 177.584 -0.090 0.000 1.076 284 A CA 0.109 52.085 52.037 -0.102 0.000 0.773 284 A CB 0.108 19.075 19.000 -0.055 0.000 1.010 284 A HN 0.457 nan 8.150 nan 0.000 0.493 285 I N 1.722 122.242 120.570 -0.084 0.000 2.582 285 I HA 0.382 4.066 4.170 -0.811 0.000 0.292 285 I C -0.633 175.449 176.117 -0.059 0.000 1.066 285 I CA -0.525 60.731 61.300 -0.074 0.000 1.053 285 I CB 1.960 39.921 38.000 -0.064 0.000 1.241 285 I HN 0.606 nan 8.210 nan 0.000 0.421 286 E N 5.565 125.729 120.200 -0.060 0.000 2.165 286 E HA 0.401 4.264 4.350 -0.811 0.000 0.266 286 E C -0.608 175.969 176.600 -0.038 0.000 0.889 286 E CA -0.807 55.567 56.400 -0.044 0.000 0.756 286 E CB 2.664 32.338 29.700 -0.043 0.000 1.131 286 E HN 0.245 nan 8.360 nan 0.000 0.411 287 I N 2.470 123.024 120.570 -0.027 0.000 2.363 287 I HA 0.220 3.903 4.170 -0.811 0.000 0.292 287 I C 1.241 177.348 176.117 -0.017 0.000 1.075 287 I CA 0.771 62.058 61.300 -0.022 0.000 1.333 287 I CB -0.292 37.697 38.000 -0.017 0.000 1.415 287 I HN 0.673 nan 8.210 nan 0.000 0.502 288 G N 0.000 108.791 108.800 -0.016 0.000 5.446 288 G HA2 0.000 3.473 3.960 -0.811 0.000 0.244 288 G HA3 0.000 3.473 3.960 -0.811 0.000 0.244 288 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925