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 1xa0_1_A DATA FIRST_RESID 2 DATA SEQUENCE SAFQAFVVNK TETEFTAGVQ TISXDDLPEG DVLVRVHYSS VNYKDGLASI DATA SEQUENCE PDGKIVKTXP FVPGIDLAGV VVSSQHPRFR EGDEVIATGY EIGVTHFGGY DATA SEQUENCE SEYARLHGEW LVPLPKGLTL KEAXAIGTAG FTAALSIHRL EEHGLTPERG DATA SEQUENCE PVLVTGATGG VGSLAVSXLA KRGYTVEAST GKAAEHDYLR VLGAKEVLAR DATA SEQUENCE EXXXXXXXXX LDKQRWAAAV DPVGGRTLAT VLSRXRYGGA VAVSGLTGGA DATA SEQUENCE EVPTTVHPFI LRGVSLLGID SVYCPXDLRL RIWERLAGDL KPDLERIAQE DATA SEQUENCE ISLAELPQAL KRILRGELRG RTVVRLA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.725 174.600 0.209 0.000 1.055 2 S CA 0.000 58.278 58.200 0.129 0.000 1.107 2 S CB 0.000 63.229 63.200 0.048 0.000 0.593 3 A N 1.460 124.415 122.820 0.225 0.000 2.375 3 A HA 0.822 5.144 4.320 0.003 0.000 0.291 3 A C -0.652 177.063 177.584 0.218 0.000 1.160 3 A CA -0.793 51.301 52.037 0.096 0.000 0.747 3 A CB 0.416 19.431 19.000 0.025 0.000 1.170 3 A HN 1.121 nan 8.150 nan 0.000 0.458 4 F N -0.197 119.804 119.950 0.084 0.000 2.675 4 F HA 0.776 5.305 4.527 0.003 0.000 0.324 4 F C -0.214 175.620 175.800 0.056 0.000 1.106 4 F CA -1.245 56.812 58.000 0.095 0.000 0.970 4 F CB 1.055 40.171 39.000 0.194 0.000 1.385 4 F HN 0.468 nan 8.300 nan 0.000 0.489 5 Q N 1.024 120.950 119.800 0.210 0.000 2.214 5 Q HA 0.811 5.153 4.340 0.003 0.000 0.251 5 Q C -1.081 175.003 176.000 0.140 0.000 0.936 5 Q CA -1.112 54.743 55.803 0.087 0.000 0.894 5 Q CB 1.959 30.737 28.738 0.066 0.000 1.252 5 Q HN 0.948 nan 8.270 nan 0.000 0.448 6 A N 1.278 124.136 122.820 0.063 0.000 2.589 6 A HA 0.493 4.815 4.320 0.003 0.000 0.296 6 A C -1.883 175.747 177.584 0.078 0.000 1.062 6 A CA -0.714 51.379 52.037 0.095 0.000 0.686 6 A CB 0.882 19.919 19.000 0.060 0.000 1.282 6 A HN 0.648 nan 8.150 nan 0.000 0.404 7 F N 2.664 122.612 119.950 -0.004 0.000 2.471 7 F HA 0.530 5.059 4.527 0.003 0.000 0.365 7 F C -0.306 175.464 175.800 -0.050 0.000 1.095 7 F CA 0.113 58.100 58.000 -0.023 0.000 1.174 7 F CB 0.683 39.678 39.000 -0.008 0.000 1.105 7 F HN 0.334 nan 8.300 nan 0.000 0.535 8 V N 7.024 126.578 119.914 -0.599 0.000 2.555 8 V HA 0.505 4.627 4.120 0.003 0.000 0.302 8 V C -0.610 175.103 176.094 -0.634 0.000 1.038 8 V CA -0.931 61.071 62.300 -0.497 0.000 0.887 8 V CB 1.696 33.319 31.823 -0.333 0.000 0.991 8 V HN 0.636 nan 8.190 nan 0.000 0.434 9 V N 1.675 121.340 119.914 -0.415 0.000 2.513 9 V HA 0.678 4.800 4.120 0.003 0.000 0.299 9 V C -0.354 175.534 176.094 -0.343 0.000 1.035 9 V CA -0.493 61.563 62.300 -0.408 0.000 0.889 9 V CB 1.554 33.303 31.823 -0.124 0.000 0.988 9 V HN 0.901 nan 8.190 nan 0.000 0.440 10 N N 2.548 120.929 118.700 -0.531 0.000 2.357 10 N HA 0.508 5.250 4.740 0.003 0.000 0.284 10 N C -1.631 173.676 175.510 -0.338 0.000 1.236 10 N CA -0.775 52.075 53.050 -0.333 0.000 0.774 10 N CB 2.645 40.978 38.487 -0.257 0.000 1.534 10 N HN 0.772 nan 8.380 nan 0.000 0.478 11 K N 2.135 122.476 120.400 -0.098 0.000 2.790 11 K HA 0.202 4.524 4.320 0.003 0.000 0.253 11 K C -0.677 175.940 176.600 0.028 0.000 1.082 11 K CA -0.261 56.047 56.287 0.035 0.000 1.067 11 K CB 0.938 33.535 32.500 0.162 0.000 1.284 11 K HN 0.750 nan 8.250 nan 0.000 0.529 12 T N -1.212 113.350 114.554 0.014 0.000 2.920 12 T HA 0.219 4.571 4.350 0.003 0.000 0.292 12 T C 0.313 175.029 174.700 0.026 0.000 1.093 12 T CA -0.719 61.388 62.100 0.012 0.000 0.944 12 T CB 0.506 69.372 68.868 -0.004 0.000 1.605 12 T HN 0.442 nan 8.240 nan 0.000 0.590 13 E N 2.042 122.253 120.200 0.018 0.000 2.463 13 E HA 0.105 4.456 4.350 0.003 0.000 0.248 13 E C -0.127 176.489 176.600 0.026 0.000 1.106 13 E CA 0.205 56.617 56.400 0.020 0.000 0.946 13 E CB -1.051 28.657 29.700 0.013 0.000 0.971 13 E HN 0.769 nan 8.360 nan 0.000 0.478 14 T N 1.782 116.356 114.554 0.034 0.000 3.361 14 T HA -0.296 4.056 4.350 0.003 0.000 0.417 14 T C -0.203 174.527 174.700 0.050 0.000 0.769 14 T CA 1.069 63.193 62.100 0.039 0.000 2.085 14 T CB -1.253 67.631 68.868 0.026 0.000 1.689 14 T HN 0.596 nan 8.240 nan 0.000 0.639 15 E N 0.036 120.281 120.200 0.074 0.000 2.354 15 E HA 0.678 5.030 4.350 0.003 0.000 0.283 15 E C -1.768 174.919 176.600 0.146 0.000 0.938 15 E CA -0.918 55.532 56.400 0.083 0.000 0.777 15 E CB 1.262 30.983 29.700 0.034 0.000 1.222 15 E HN 0.333 nan 8.360 nan 0.000 0.423 16 F N 2.987 122.929 119.950 -0.014 0.000 2.536 16 F HA 0.605 5.134 4.527 0.003 0.000 0.322 16 F C -1.096 174.689 175.800 -0.025 0.000 1.144 16 F CA -0.193 57.797 58.000 -0.018 0.000 0.924 16 F CB 1.886 40.879 39.000 -0.011 0.000 1.181 16 F HN 0.366 nan 8.300 nan 0.000 0.438 17 T N 4.508 118.696 114.554 -0.611 0.000 2.855 17 T HA 0.811 5.162 4.350 0.003 0.000 0.281 17 T C -0.875 173.407 174.700 -0.697 0.000 1.007 17 T CA -0.730 61.099 62.100 -0.452 0.000 1.009 17 T CB 1.650 70.335 68.868 -0.306 0.000 0.983 17 T HN 0.763 nan 8.240 nan 0.000 0.455 18 A N 1.704 124.306 122.820 -0.363 0.000 2.768 18 A HA 0.781 5.103 4.320 0.003 0.000 0.298 18 A C -0.078 177.341 177.584 -0.275 0.000 1.159 18 A CA -0.508 51.301 52.037 -0.379 0.000 0.783 18 A CB 0.569 19.619 19.000 0.083 0.000 1.333 18 A HN 1.200 nan 8.150 nan 0.000 0.412 19 G N -0.288 108.190 108.800 -0.536 0.000 2.660 19 G HA2 0.563 4.524 3.960 0.003 0.000 0.290 19 G HA3 0.563 4.524 3.960 0.003 0.000 0.290 19 G C -1.316 173.476 174.900 -0.180 0.000 1.432 19 G CA -0.530 44.473 45.100 -0.161 0.000 0.807 19 G HN 0.821 nan 8.290 nan 0.000 0.485 20 V N 1.559 121.529 119.914 0.094 0.000 2.455 20 V HA 0.437 4.559 4.120 0.003 0.000 0.273 20 V C 0.435 176.518 176.094 -0.019 0.000 1.045 20 V CA 0.098 62.445 62.300 0.078 0.000 0.976 20 V CB 0.396 32.285 31.823 0.110 0.000 0.993 20 V HN 0.916 nan 8.190 nan 0.000 0.475 21 Q N 2.873 122.638 119.800 -0.057 0.000 2.544 21 Q HA 0.545 4.887 4.340 0.003 0.000 0.291 21 Q C -0.675 175.278 176.000 -0.078 0.000 1.068 21 Q CA -0.819 54.940 55.803 -0.073 0.000 0.785 21 Q CB 2.094 30.767 28.738 -0.108 0.000 1.481 21 Q HN 0.496 nan 8.270 nan 0.000 0.430 22 T N 1.162 115.665 114.554 -0.085 0.000 2.817 22 T HA 0.573 4.925 4.350 0.003 0.000 0.293 22 T C -0.149 174.444 174.700 -0.179 0.000 0.964 22 T CA -0.436 61.594 62.100 -0.116 0.000 1.085 22 T CB -0.092 68.729 68.868 -0.079 0.000 0.921 22 T HN 0.485 nan 8.240 nan 0.000 0.502 23 I N 1.681 122.064 120.570 -0.311 0.000 3.294 23 I HA 0.849 5.020 4.170 0.003 0.000 0.311 23 I C -0.169 175.609 176.117 -0.565 0.000 1.111 23 I CA -1.031 60.059 61.300 -0.350 0.000 0.976 23 I CB 2.155 39.980 38.000 -0.291 0.000 1.260 23 I HN 0.569 nan 8.210 nan 0.000 0.474 27 D N 0.645 121.039 120.400 -0.010 0.000 2.317 27 D HA 0.046 4.688 4.640 0.003 0.000 0.211 27 D C 0.825 177.098 176.300 -0.045 0.000 0.966 27 D CA 0.397 54.398 54.000 0.003 0.000 0.876 27 D CB 0.527 41.356 40.800 0.048 0.000 0.927 27 D HN 0.258 nan 8.370 nan 0.000 0.519 28 L N 2.959 124.173 121.223 -0.016 0.000 2.367 28 L HA 0.212 4.554 4.340 0.003 0.000 0.275 28 L C -1.735 174.982 176.870 -0.255 0.000 1.129 28 L CA -1.377 53.413 54.840 -0.083 0.000 0.839 28 L CB 0.447 42.560 42.059 0.090 0.000 1.133 28 L HN -0.125 nan 8.230 nan 0.000 0.453 29 P HA 0.049 nan 4.420 nan 0.000 0.275 29 P C -0.579 176.602 177.300 -0.198 0.000 1.266 29 P CA -0.591 62.255 63.100 -0.423 0.000 0.793 29 P CB 0.605 31.887 31.700 -0.697 0.000 1.074 30 E N -0.477 119.652 120.200 -0.118 0.000 2.558 30 E HA 0.362 4.713 4.350 0.003 0.000 0.255 30 E C 0.013 176.618 176.600 0.007 0.000 0.968 30 E CA 0.740 57.126 56.400 -0.024 0.000 0.939 30 E CB -0.501 29.215 29.700 0.026 0.000 0.921 30 E HN 0.678 nan 8.360 nan 0.000 0.477 31 G N 2.974 111.774 108.800 0.001 0.000 2.660 31 G HA2 0.274 4.236 3.960 0.003 0.000 0.290 31 G HA3 0.274 4.236 3.960 0.003 0.000 0.290 31 G C -0.750 174.149 174.900 -0.002 0.000 1.432 31 G CA -0.180 44.909 45.100 -0.019 0.000 0.807 31 G HN 0.588 nan 8.290 nan 0.000 0.485 32 D N -1.288 119.107 120.400 -0.009 0.000 2.469 32 D HA 0.140 4.782 4.640 0.003 0.000 0.213 32 D C 0.018 176.298 176.300 -0.034 0.000 1.135 32 D CA 0.100 54.086 54.000 -0.024 0.000 0.834 32 D CB 1.244 42.029 40.800 -0.023 0.000 1.009 32 D HN 0.211 nan 8.370 nan 0.000 0.507 33 V N 1.529 121.417 119.914 -0.042 0.000 2.569 33 V HA 0.304 4.425 4.120 0.003 0.000 0.301 33 V C -1.024 175.039 176.094 -0.052 0.000 1.044 33 V CA -0.991 61.277 62.300 -0.054 0.000 0.874 33 V CB 2.270 34.036 31.823 -0.094 0.000 1.002 33 V HN 0.061 nan 8.190 nan 0.000 0.424 34 L N 6.342 127.537 121.223 -0.048 0.000 2.282 34 L HA 0.775 5.117 4.340 0.003 0.000 0.288 34 L C -0.558 176.298 176.870 -0.022 0.000 1.033 34 L CA 0.109 54.931 54.840 -0.030 0.000 0.807 34 L CB 1.590 43.619 42.059 -0.049 0.000 1.209 34 L HN 0.477 nan 8.230 nan 0.000 0.423 35 V N 5.590 125.509 119.914 0.008 0.000 2.540 35 V HA 0.506 4.627 4.120 0.003 0.000 0.302 35 V C -0.047 176.085 176.094 0.063 0.000 1.035 35 V CA -0.802 61.496 62.300 -0.004 0.000 0.873 35 V CB 1.741 33.529 31.823 -0.057 0.000 0.992 35 V HN 0.736 nan 8.190 nan 0.000 0.428 36 R N 3.699 124.222 120.500 0.039 0.000 2.210 36 R HA 0.452 4.794 4.340 0.003 0.000 0.338 36 R C -0.957 175.287 176.300 -0.093 0.000 1.062 36 R CA -0.401 55.647 56.100 -0.085 0.000 0.902 36 R CB 0.888 31.182 30.300 -0.010 0.000 1.050 36 R HN 0.586 nan 8.270 nan 0.000 0.461 37 V N 6.091 125.909 119.914 -0.160 0.000 2.446 37 V HA 0.004 4.126 4.120 0.003 0.000 0.276 37 V C 1.278 177.360 176.094 -0.021 0.000 1.030 37 V CA 0.185 62.444 62.300 -0.068 0.000 1.033 37 V CB 0.735 32.523 31.823 -0.059 0.000 0.993 37 V HN 0.915 nan 8.190 nan 0.000 0.477 38 H N 3.240 122.198 119.070 -0.187 0.000 2.399 38 H HA 0.179 4.736 4.556 0.003 0.000 0.300 38 H C -0.321 174.659 175.328 -0.579 0.000 1.048 38 H CA 0.827 56.670 56.048 -0.341 0.000 1.370 38 H CB 0.619 30.275 29.762 -0.177 0.000 1.428 38 H HN 0.565 nan 8.280 nan 0.000 0.534 39 Y N -1.131 119.233 120.300 0.107 0.000 2.615 39 Y HA 0.362 4.914 4.550 0.003 0.000 0.341 39 Y C -0.191 175.751 175.900 0.069 0.000 1.089 39 Y CA -0.713 57.428 58.100 0.070 0.000 1.049 39 Y CB 2.460 40.960 38.460 0.066 0.000 1.296 39 Y HN -0.130 nan 8.280 nan 0.000 0.470 40 S N 0.077 115.943 115.700 0.276 0.000 2.776 40 S HA 0.849 5.321 4.470 0.003 0.000 0.292 40 S C -1.290 173.450 174.600 0.234 0.000 1.187 40 S CA -0.176 58.162 58.200 0.230 0.000 0.834 40 S CB 1.294 64.671 63.200 0.295 0.000 1.199 40 S HN 0.847 nan 8.310 nan 0.000 0.514 41 S N -0.329 115.512 115.700 0.234 0.000 2.720 41 S HA 0.771 5.243 4.470 0.003 0.000 0.287 41 S C -1.049 173.692 174.600 0.235 0.000 1.168 41 S CA -0.405 57.908 58.200 0.188 0.000 0.832 41 S CB 0.956 64.237 63.200 0.134 0.000 1.166 41 S HN 1.528 nan 8.310 nan 0.000 0.493 42 V N 1.468 121.475 119.914 0.154 0.000 2.384 42 V HA 0.645 4.767 4.120 0.003 0.000 0.287 42 V C -1.103 175.065 176.094 0.124 0.000 1.020 42 V CA -0.464 61.930 62.300 0.156 0.000 0.850 42 V CB 0.712 32.576 31.823 0.067 0.000 0.987 42 V HN 0.876 nan 8.190 nan 0.000 0.436 43 N N 3.874 122.652 118.700 0.129 0.000 2.432 43 N HA 0.302 5.044 4.740 0.003 0.000 0.292 43 N C 0.014 175.607 175.510 0.138 0.000 1.193 43 N CA -0.359 52.762 53.050 0.119 0.000 0.878 43 N CB 1.786 40.325 38.487 0.086 0.000 1.252 43 N HN 0.841 nan 8.380 nan 0.000 0.520 44 Y N 1.425 121.743 120.300 0.030 0.000 2.200 44 Y HA -0.082 4.469 4.550 0.003 0.000 0.290 44 Y C 2.372 178.289 175.900 0.029 0.000 1.137 44 Y CA 1.798 59.913 58.100 0.025 0.000 1.163 44 Y CB 0.108 38.576 38.460 0.013 0.000 0.988 44 Y HN 0.528 nan 8.280 nan 0.000 0.518 45 K N -0.026 120.391 120.400 0.029 0.000 2.103 45 K HA -0.205 4.117 4.320 0.003 0.000 0.207 45 K C 1.483 178.045 176.600 -0.062 0.000 1.048 45 K CA 1.805 58.066 56.287 -0.043 0.000 0.930 45 K CB -0.204 32.303 32.500 0.012 0.000 0.716 45 K HN 0.373 nan 8.250 nan 0.000 0.444 46 D N -0.721 119.674 120.400 -0.009 0.000 2.269 46 D HA -0.074 4.567 4.640 0.003 0.000 0.208 46 D C 1.688 178.020 176.300 0.053 0.000 0.963 46 D CA 0.970 54.999 54.000 0.049 0.000 0.864 46 D CB 0.008 40.883 40.800 0.124 0.000 0.936 46 D HN 0.427 nan 8.370 nan 0.000 0.505 47 G N 0.654 109.418 108.800 -0.059 0.000 2.403 47 G HA2 -0.134 3.827 3.960 0.003 0.000 0.216 47 G HA3 -0.134 3.827 3.960 0.003 0.000 0.216 47 G C 1.746 176.562 174.900 -0.140 0.000 1.154 47 G CA -0.006 45.031 45.100 -0.105 0.000 0.784 47 G HN 0.234 nan 8.290 nan 0.000 0.538 48 L N 0.610 121.688 121.223 -0.241 0.000 2.291 48 L HA 0.066 4.408 4.340 0.003 0.000 0.214 48 L C 3.159 179.995 176.870 -0.057 0.000 1.120 48 L CA 0.666 55.393 54.840 -0.189 0.000 0.799 48 L CB -0.136 41.781 42.059 -0.236 0.000 0.925 48 L HN 0.308 nan 8.230 nan 0.000 0.446 49 A N -0.336 122.489 122.820 0.008 0.000 2.119 49 A HA -0.091 4.231 4.320 0.003 0.000 0.216 49 A C 2.343 180.053 177.584 0.209 0.000 1.152 49 A CA 1.280 53.373 52.037 0.092 0.000 0.708 49 A CB -0.275 18.803 19.000 0.131 0.000 0.805 49 A HN 0.467 nan 8.150 nan 0.000 0.460 50 S N -0.311 115.525 115.700 0.228 0.000 2.558 50 S HA 0.285 4.757 4.470 0.003 0.000 0.217 50 S C 0.587 175.405 174.600 0.363 0.000 0.975 50 S CA 0.143 58.570 58.200 0.379 0.000 0.912 50 S CB -0.760 62.658 63.200 0.364 0.000 0.776 50 S HN 0.635 nan 8.310 nan 0.000 0.526 51 I N -2.343 118.295 120.570 0.113 0.000 2.693 51 I HA 0.509 4.681 4.170 0.003 0.000 0.303 51 I C -2.069 173.804 176.117 -0.406 0.000 1.025 51 I CA -2.951 58.229 61.300 -0.199 0.000 1.086 51 I CB 1.436 39.337 38.000 -0.166 0.000 1.268 51 I HN -0.290 nan 8.210 nan 0.000 0.440 52 P HA -0.212 nan 4.420 nan 0.000 0.213 52 P C 0.583 177.736 177.300 -0.244 0.000 1.170 52 P CA 1.611 64.342 63.100 -0.615 0.000 0.898 52 P CB -0.264 31.015 31.700 -0.701 0.000 0.787 53 D N -0.561 119.708 120.400 -0.219 0.000 2.346 53 D HA 0.033 4.674 4.640 0.003 0.000 0.248 53 D C 1.685 177.929 176.300 -0.095 0.000 1.173 53 D CA 0.213 54.140 54.000 -0.122 0.000 0.878 53 D CB -1.362 39.377 40.800 -0.101 0.000 0.919 53 D HN 0.170 nan 8.370 nan 0.000 0.513 54 G N 0.644 109.382 108.800 -0.103 0.000 2.534 54 G HA2 -0.212 3.750 3.960 0.003 0.000 0.217 54 G HA3 -0.212 3.750 3.960 0.003 0.000 0.217 54 G C 0.821 175.684 174.900 -0.061 0.000 1.128 54 G CA -0.134 44.915 45.100 -0.085 0.000 0.784 54 G HN 0.369 nan 8.290 nan 0.000 0.542 55 K N -1.148 119.221 120.400 -0.051 0.000 3.069 55 K HA -0.164 4.157 4.320 0.003 0.000 0.267 55 K C 0.664 177.241 176.600 -0.038 0.000 1.082 55 K CA 0.553 56.818 56.287 -0.037 0.000 0.782 55 K CB -0.899 31.588 32.500 -0.022 0.000 1.230 55 K HN 0.319 nan 8.250 nan 0.000 0.488 56 I N -1.009 119.529 120.570 -0.054 0.000 3.523 56 I HA 0.035 4.207 4.170 0.003 0.000 0.244 56 I C 1.152 177.202 176.117 -0.112 0.000 1.110 56 I CA 0.433 61.695 61.300 -0.063 0.000 1.517 56 I CB -0.250 37.716 38.000 -0.057 0.000 1.505 56 I HN 0.096 nan 8.210 nan 0.000 0.460 57 V N 2.907 122.728 119.914 -0.156 0.000 2.530 57 V HA 0.163 4.284 4.120 0.003 0.000 0.282 57 V C 0.191 176.177 176.094 -0.180 0.000 1.048 57 V CA 0.089 62.209 62.300 -0.300 0.000 0.997 57 V CB 0.836 32.411 31.823 -0.414 0.000 0.987 57 V HN 0.390 nan 8.190 nan 0.000 0.477 58 K N 4.204 124.495 120.400 -0.181 0.000 2.792 58 K HA 0.366 4.688 4.320 0.003 0.000 0.207 58 K C -0.096 176.468 176.600 -0.061 0.000 1.103 58 K CA 0.097 56.333 56.287 -0.084 0.000 1.048 58 K CB 1.027 33.497 32.500 -0.050 0.000 0.777 58 K HN 0.848 nan 8.250 nan 0.000 0.468 62 F N 1.350 121.170 119.950 -0.217 0.000 2.601 62 F HA 0.675 5.204 4.527 0.003 0.000 0.309 62 F C -1.222 174.171 175.800 -0.677 0.000 1.089 62 F CA -0.737 56.975 58.000 -0.479 0.000 0.940 62 F CB 1.999 40.900 39.000 -0.165 0.000 1.273 62 F HN -0.000 nan 8.300 nan 0.000 0.450 63 V N 6.301 125.149 119.914 -1.777 0.000 2.326 63 V HA 0.370 4.492 4.120 0.003 0.000 0.281 63 V C -2.222 173.377 176.094 -0.824 0.000 1.015 63 V CA -1.754 59.940 62.300 -1.011 0.000 0.823 63 V CB 1.040 32.313 31.823 -0.917 0.000 1.009 63 V HN 0.544 nan 8.190 nan 0.000 0.436 64 P HA 0.486 nan 4.420 nan 0.000 0.277 64 P C 0.213 177.292 177.300 -0.368 0.000 1.276 64 P CA 0.117 63.235 63.100 0.030 0.000 0.788 64 P CB 0.631 32.517 31.700 0.309 0.000 1.114 65 G N 0.199 108.666 108.800 -0.555 0.000 2.949 65 G HA2 -0.063 3.899 3.960 0.003 0.000 0.658 65 G HA3 -0.063 3.899 3.960 0.003 0.000 0.658 65 G C 0.269 174.944 174.900 -0.376 0.000 1.194 65 G CA -0.157 44.375 45.100 -0.946 0.000 1.204 65 G HN 0.662 nan 8.290 nan 0.000 0.524 66 I N -2.173 118.252 120.570 -0.243 0.000 3.564 66 I HA 0.273 4.445 4.170 0.003 0.000 0.294 66 I C -0.590 175.459 176.117 -0.113 0.000 1.289 66 I CA 0.335 61.551 61.300 -0.140 0.000 1.325 66 I CB 0.038 37.974 38.000 -0.107 0.000 1.039 66 I HN 0.119 nan 8.210 nan 0.000 0.474 67 D N 1.962 122.298 120.400 -0.106 0.000 2.481 67 D HA 0.712 5.353 4.640 0.003 0.000 0.244 67 D C -0.793 175.498 176.300 -0.016 0.000 1.057 67 D CA -0.149 53.833 54.000 -0.030 0.000 0.848 67 D CB 3.031 43.849 40.800 0.031 0.000 1.388 67 D HN 0.098 nan 8.370 nan 0.000 0.475 68 L N 0.903 122.123 121.223 -0.005 0.000 2.482 68 L HA 0.753 5.095 4.340 0.003 0.000 0.263 68 L C -1.153 175.702 176.870 -0.025 0.000 0.957 68 L CA -0.774 54.063 54.840 -0.005 0.000 0.836 68 L CB 2.157 44.203 42.059 -0.022 0.000 1.324 68 L HN 0.477 nan 8.230 nan 0.000 0.406 69 A N 2.068 124.890 122.820 0.004 0.000 2.437 69 A HA 0.963 5.284 4.320 0.003 0.000 0.293 69 A C -0.444 177.115 177.584 -0.041 0.000 1.038 69 A CA 0.186 52.206 52.037 -0.029 0.000 0.708 69 A CB 1.880 20.895 19.000 0.024 0.000 1.251 69 A HN 0.868 nan 8.150 nan 0.000 0.409 70 G N -0.428 108.272 108.800 -0.166 0.000 2.435 70 G HA2 0.574 4.535 3.960 0.003 0.000 0.296 70 G HA3 0.574 4.535 3.960 0.003 0.000 0.296 70 G C -1.781 172.891 174.900 -0.379 0.000 1.240 70 G CA 0.033 44.931 45.100 -0.336 0.000 0.872 70 G HN 1.263 nan 8.290 nan 0.000 0.480 71 V N 0.293 119.989 119.914 -0.362 0.000 2.604 71 V HA 0.530 4.652 4.120 0.003 0.000 0.305 71 V C 0.227 176.250 176.094 -0.118 0.000 1.043 71 V CA -0.726 61.437 62.300 -0.230 0.000 0.888 71 V CB 1.739 33.438 31.823 -0.207 0.000 0.995 71 V HN 0.650 nan 8.190 nan 0.000 0.429 72 V N 5.652 125.505 119.914 -0.102 0.000 2.485 72 V HA 0.060 4.182 4.120 0.003 0.000 0.287 72 V C 1.026 177.103 176.094 -0.028 0.000 1.022 72 V CA 0.340 62.596 62.300 -0.073 0.000 1.067 72 V CB 0.999 32.785 31.823 -0.063 0.000 0.967 72 V HN 0.763 nan 8.190 nan 0.000 0.479 73 V N 3.260 123.165 119.914 -0.015 0.000 2.436 73 V HA 0.109 4.231 4.120 0.003 0.000 0.240 73 V C 0.901 176.980 176.094 -0.024 0.000 1.040 73 V CA 1.276 63.573 62.300 -0.006 0.000 1.052 73 V CB 0.173 31.997 31.823 0.002 0.000 0.707 73 V HN 0.922 nan 8.190 nan 0.000 0.469 74 S N -0.580 115.098 115.700 -0.037 0.000 2.588 74 S HA 0.803 5.275 4.470 0.003 0.000 0.275 74 S C -0.455 174.118 174.600 -0.044 0.000 1.130 74 S CA 0.266 58.440 58.200 -0.042 0.000 0.855 74 S CB 2.704 65.871 63.200 -0.054 0.000 1.116 74 S HN 0.804 nan 8.310 nan 0.000 0.472 75 S N 1.309 116.977 115.700 -0.053 0.000 4.150 75 S HA 0.547 5.019 4.470 0.003 0.000 0.275 75 S C -0.345 174.177 174.600 -0.129 0.000 1.004 75 S CA -0.246 57.917 58.200 -0.062 0.000 1.234 75 S CB 0.307 63.499 63.200 -0.013 0.000 1.818 75 S HN 0.804 nan 8.310 nan 0.000 0.499 76 Q N 0.201 119.905 119.800 -0.160 0.000 3.074 76 Q HA 0.543 4.884 4.340 0.003 0.000 0.208 76 Q C -0.828 174.791 176.000 -0.634 0.000 1.163 76 Q CA -0.088 55.496 55.803 -0.365 0.000 0.358 76 Q CB 0.469 29.098 28.738 -0.182 0.000 5.680 76 Q HN 0.849 nan 8.270 nan 0.000 0.297 77 H N -0.131 118.937 119.070 -0.004 0.000 2.587 77 H HA 0.313 4.871 4.556 0.003 0.000 0.245 77 H C -1.964 173.327 175.328 -0.061 0.000 1.238 77 H CA -1.037 54.994 56.048 -0.027 0.000 0.963 77 H CB 0.410 30.151 29.762 -0.035 0.000 1.904 77 H HN 0.281 nan 8.280 nan 0.000 0.584 78 P HA 0.182 nan 4.420 nan 0.000 0.249 78 P C -0.140 176.906 177.300 -0.423 0.000 1.544 78 P CA -0.085 62.966 63.100 -0.083 0.000 0.932 78 P CB 0.221 31.962 31.700 0.068 0.000 1.524 79 R N -1.865 118.417 120.500 -0.364 0.000 3.854 79 R HA -0.114 4.228 4.340 0.003 0.000 0.352 79 R C -0.866 175.030 176.300 -0.673 0.000 1.156 79 R CA 0.382 56.175 56.100 -0.512 0.000 0.917 79 R CB -2.611 27.340 30.300 -0.583 0.000 1.471 79 R HN 0.249 nan 8.270 nan 0.000 0.521 80 F N 1.087 121.029 119.950 -0.013 0.000 2.496 80 F HA 0.397 4.926 4.527 0.003 0.000 0.341 80 F C 0.632 176.416 175.800 -0.027 0.000 1.134 80 F CA -1.034 56.951 58.000 -0.025 0.000 0.968 80 F CB 1.336 40.313 39.000 -0.039 0.000 1.205 80 F HN -0.065 nan 8.300 nan 0.000 0.436 81 R N 0.820 121.413 120.500 0.154 0.000 2.668 81 R HA 0.519 4.861 4.340 0.003 0.000 0.279 81 R C -0.557 175.784 176.300 0.068 0.000 0.976 81 R CA -1.099 55.050 56.100 0.082 0.000 0.978 81 R CB 1.073 31.405 30.300 0.053 0.000 1.133 81 R HN 0.670 nan 8.270 nan 0.000 0.484 82 E N 0.862 121.082 120.200 0.035 0.000 2.467 82 E HA 0.143 4.494 4.350 0.003 0.000 0.264 82 E C 0.436 177.046 176.600 0.017 0.000 1.020 82 E CA 0.333 56.743 56.400 0.017 0.000 0.945 82 E CB 0.218 29.922 29.700 0.007 0.000 0.942 82 E HN 0.878 nan 8.360 nan 0.000 0.449 83 G N 2.251 111.053 108.800 0.003 0.000 2.176 83 G HA2 -0.235 3.727 3.960 0.003 0.000 0.253 83 G HA3 -0.235 3.727 3.960 0.003 0.000 0.253 83 G C -0.441 174.454 174.900 -0.009 0.000 0.979 83 G CA 0.158 45.258 45.100 -0.001 0.000 0.641 83 G HN 0.680 nan 8.290 nan 0.000 0.530 84 D N 1.553 121.951 120.400 -0.002 0.000 2.312 84 D HA 0.421 5.063 4.640 0.003 0.000 0.252 84 D C 0.572 176.835 176.300 -0.062 0.000 1.150 84 D CA 0.095 54.097 54.000 0.004 0.000 0.870 84 D CB 0.791 41.641 40.800 0.084 0.000 1.153 84 D HN 0.517 nan 8.370 nan 0.000 0.457 85 E N 0.976 121.135 120.200 -0.068 0.000 2.217 85 E HA 0.288 4.640 4.350 0.003 0.000 0.279 85 E C -0.044 176.476 176.600 -0.133 0.000 1.068 85 E CA -0.492 55.834 56.400 -0.124 0.000 0.882 85 E CB 0.966 30.605 29.700 -0.101 0.000 1.039 85 E HN 0.212 nan 8.360 nan 0.000 0.418 86 V N 1.033 120.831 119.914 -0.194 0.000 2.864 86 V HA 0.630 4.751 4.120 0.003 0.000 0.314 86 V C -0.245 175.708 176.094 -0.235 0.000 1.073 86 V CA -0.966 61.193 62.300 -0.235 0.000 0.956 86 V CB 1.553 33.150 31.823 -0.376 0.000 1.023 86 V HN 0.509 nan 8.190 nan 0.000 0.435 87 I N 2.351 122.760 120.570 -0.268 0.000 2.603 87 I HA 0.850 5.021 4.170 0.003 0.000 0.300 87 I C 0.044 176.035 176.117 -0.209 0.000 1.017 87 I CA -0.859 60.264 61.300 -0.296 0.000 1.098 87 I CB 2.113 39.768 38.000 -0.575 0.000 1.279 87 I HN 0.986 nan 8.210 nan 0.000 0.437 88 A N 3.577 126.319 122.820 -0.129 0.000 2.446 88 A HA 0.723 5.044 4.320 0.003 0.000 0.282 88 A C -0.473 177.092 177.584 -0.031 0.000 1.102 88 A CA -0.456 51.556 52.037 -0.041 0.000 0.737 88 A CB 1.264 20.264 19.000 -0.000 0.000 1.212 88 A HN 0.712 nan 8.150 nan 0.000 0.434 89 T N -0.564 113.976 114.554 -0.024 0.000 2.906 89 T HA 0.908 5.260 4.350 0.003 0.000 0.295 89 T C 0.529 175.115 174.700 -0.190 0.000 1.075 89 T CA 0.184 62.232 62.100 -0.087 0.000 1.005 89 T CB 1.332 70.165 68.868 -0.057 0.000 1.136 89 T HN 2.606 nan 8.240 nan 0.000 0.498 90 G N 0.986 109.620 108.800 -0.277 0.000 2.593 90 G HA2 0.096 4.057 3.960 0.003 0.000 0.237 90 G HA3 0.096 4.057 3.960 0.003 0.000 0.237 90 G C -0.168 174.431 174.900 -0.501 0.000 1.312 90 G CA 0.530 45.352 45.100 -0.462 0.000 0.896 90 G HN 1.767 nan 8.290 nan 0.000 0.574 91 Y N -2.015 117.923 120.300 -0.602 0.000 2.896 91 Y HA -0.269 4.283 4.550 0.003 0.000 0.466 91 Y C 2.193 177.707 175.900 -0.643 0.000 1.196 91 Y CA 1.737 59.399 58.100 -0.730 0.000 2.514 91 Y CB -1.291 36.508 38.460 -1.102 0.000 1.231 91 Y HN 0.663 nan 8.280 nan 0.000 0.632 92 E N 1.120 121.030 120.200 -0.483 0.000 2.478 92 E HA 0.163 4.515 4.350 0.003 0.000 0.194 92 E C 0.312 176.817 176.600 -0.159 0.000 1.045 92 E CA 0.559 56.828 56.400 -0.217 0.000 0.868 92 E CB -0.145 29.557 29.700 0.004 0.000 0.885 92 E HN 0.429 nan 8.360 nan 0.000 0.505 93 I N 1.437 121.797 120.570 -0.350 0.000 2.752 93 I HA -0.058 4.113 4.170 0.003 0.000 0.289 93 I C 1.455 177.561 176.117 -0.017 0.000 1.197 93 I CA 0.977 62.191 61.300 -0.143 0.000 1.432 93 I CB -0.021 37.856 38.000 -0.205 0.000 1.359 93 I HN 0.174 nan 8.210 nan 0.000 0.571 94 G N 4.008 112.875 108.800 0.111 0.000 2.166 94 G HA2 -0.234 3.727 3.960 0.003 0.000 0.260 94 G HA3 -0.234 3.727 3.960 0.003 0.000 0.260 94 G C 0.461 175.549 174.900 0.313 0.000 0.986 94 G CA 0.477 45.680 45.100 0.171 0.000 0.683 94 G HN 0.534 nan 8.290 nan 0.000 0.527 95 V N -2.229 117.870 119.914 0.308 0.000 3.279 95 V HA 0.268 4.390 4.120 0.003 0.000 0.213 95 V C 2.055 178.150 176.094 0.002 0.000 1.335 95 V CA 1.860 64.205 62.300 0.074 0.000 1.317 95 V CB 0.284 32.110 31.823 0.004 0.000 1.209 95 V HN 0.220 nan 8.190 nan 0.000 0.525 96 T N -2.002 112.680 114.554 0.213 0.000 3.019 96 T HA 0.233 4.584 4.350 0.003 0.000 0.247 96 T C 0.174 175.193 174.700 0.532 0.000 0.992 96 T CA 0.235 62.483 62.100 0.248 0.000 1.036 96 T CB 0.193 69.182 68.868 0.201 0.000 1.063 96 T HN 0.470 nan 8.240 nan 0.000 0.476 97 H N 0.097 119.409 119.070 0.403 0.000 2.458 97 H HA 0.453 5.011 4.556 0.003 0.000 0.330 97 H C -0.631 174.891 175.328 0.323 0.000 1.111 97 H CA -0.871 55.388 56.048 0.353 0.000 1.245 97 H CB 0.351 30.253 29.762 0.233 0.000 1.456 97 H HN 0.135 nan 8.280 nan 0.000 0.488 98 F N 2.804 122.586 119.950 -0.280 0.000 2.642 98 F HA 0.008 4.537 4.527 0.003 0.000 0.371 98 F C 1.509 177.203 175.800 -0.176 0.000 1.120 98 F CA 0.754 58.467 58.000 -0.479 0.000 1.331 98 F CB 0.533 39.313 39.000 -0.367 0.000 1.044 98 F HN 0.675 nan 8.300 nan 0.000 0.594 99 G N 1.019 109.726 108.800 -0.155 0.000 3.135 99 G HA2 0.433 4.395 3.960 0.003 0.000 0.159 99 G HA3 0.433 4.395 3.960 0.003 0.000 0.159 99 G C 0.749 175.600 174.900 -0.082 0.000 1.244 99 G CA -0.083 44.956 45.100 -0.101 0.000 0.965 99 G HN 0.759 nan 8.290 nan 0.000 0.599 100 G N -1.591 107.106 108.800 -0.171 0.000 3.020 100 G HA2 0.151 4.113 3.960 0.003 0.000 0.217 100 G HA3 0.151 4.113 3.960 0.003 0.000 0.217 100 G C 0.194 175.137 174.900 0.071 0.000 1.144 100 G CA -0.261 44.800 45.100 -0.065 0.000 0.760 100 G HN 0.472 nan 8.290 nan 0.000 0.548 101 Y N 1.849 122.160 120.300 0.019 0.000 3.040 101 Y HA 0.401 4.953 4.550 0.003 0.000 0.392 101 Y C 0.915 176.846 175.900 0.052 0.000 1.105 101 Y CA -0.485 57.638 58.100 0.038 0.000 1.950 101 Y CB -0.069 38.440 38.460 0.082 0.000 2.014 101 Y HN 0.151 nan 8.280 nan 0.000 0.433 102 S N -0.445 115.368 115.700 0.189 0.000 2.570 102 S HA 0.217 4.689 4.470 0.003 0.000 0.270 102 S C 0.412 175.072 174.600 0.100 0.000 1.149 102 S CA -0.753 57.562 58.200 0.191 0.000 0.837 102 S CB 1.647 64.987 63.200 0.233 0.000 1.124 102 S HN 0.506 nan 8.310 nan 0.000 0.465 103 E N 0.354 120.621 120.200 0.112 0.000 2.208 103 E HA 0.056 4.408 4.350 0.003 0.000 0.193 103 E C -0.739 175.431 176.600 -0.718 0.000 0.988 103 E CA 1.020 57.251 56.400 -0.281 0.000 0.828 103 E CB 0.182 29.729 29.700 -0.255 0.000 0.763 103 E HN 0.562 nan 8.360 nan 0.000 0.478 104 Y N -1.044 119.069 120.300 -0.311 0.000 2.477 104 Y HA 0.575 5.127 4.550 0.003 0.000 0.347 104 Y C -0.436 175.438 175.900 -0.044 0.000 0.981 104 Y CA -1.097 56.808 58.100 -0.326 0.000 1.033 104 Y CB 2.051 40.069 38.460 -0.735 0.000 1.245 104 Y HN -0.206 nan 8.280 nan 0.000 0.455 105 A N 3.208 126.108 122.820 0.133 0.000 2.401 105 A HA 0.855 5.177 4.320 0.003 0.000 0.310 105 A C -1.125 176.531 177.584 0.119 0.000 1.075 105 A CA -0.964 51.158 52.037 0.141 0.000 0.746 105 A CB 1.640 20.701 19.000 0.101 0.000 1.277 105 A HN 0.747 nan 8.150 nan 0.000 0.425 106 R N 1.800 122.386 120.500 0.143 0.000 2.409 106 R HA 0.644 4.986 4.340 0.003 0.000 0.313 106 R C -1.537 174.878 176.300 0.192 0.000 0.953 106 R CA -0.237 55.925 56.100 0.104 0.000 0.849 106 R CB 0.782 31.116 30.300 0.057 0.000 1.171 106 R HN 0.753 nan 8.270 nan 0.000 0.458 107 L N 0.775 122.038 121.223 0.068 0.000 2.250 107 L HA 0.543 4.885 4.340 0.003 0.000 0.252 107 L C -0.362 176.316 176.870 -0.318 0.000 1.054 107 L CA -1.175 53.630 54.840 -0.057 0.000 0.856 107 L CB 1.347 43.483 42.059 0.129 0.000 1.443 107 L HN 0.490 nan 8.230 nan 0.000 0.427 108 H N -0.641 117.989 119.070 -0.734 0.000 2.580 108 H HA 0.203 4.760 4.556 0.003 0.000 0.322 108 H C 0.845 175.841 175.328 -0.555 0.000 1.082 108 H CA 0.014 55.543 56.048 -0.864 0.000 1.383 108 H CB 1.858 30.634 29.762 -1.643 0.000 1.450 108 H HN 0.836 nan 8.280 nan 0.000 0.505 109 G N 2.620 111.329 108.800 -0.153 0.000 2.475 109 G HA2 -0.317 3.645 3.960 0.003 0.000 0.220 109 G HA3 -0.317 3.645 3.960 0.003 0.000 0.220 109 G C 1.040 175.971 174.900 0.051 0.000 1.125 109 G CA 0.765 45.895 45.100 0.050 0.000 0.755 109 G HN 0.704 nan 8.290 nan 0.000 0.565 110 E N -0.496 119.596 120.200 -0.181 0.000 2.472 110 E HA -0.067 4.284 4.350 0.003 0.000 0.200 110 E C 1.509 178.046 176.600 -0.106 0.000 1.046 110 E CA 0.561 56.864 56.400 -0.162 0.000 0.871 110 E CB -0.046 29.495 29.700 -0.264 0.000 0.806 110 E HN 0.660 nan 8.360 nan 0.000 0.533 111 W N 0.548 121.727 121.300 -0.203 0.000 3.177 111 W HA 0.316 4.977 4.660 0.002 0.000 0.309 111 W C 0.142 176.612 176.519 -0.082 0.000 1.224 111 W CA -0.527 56.632 57.345 -0.309 0.000 1.718 111 W CB -0.173 29.107 29.460 -0.300 0.000 1.078 111 W HN -0.014 nan 8.180 nan 0.000 0.618 112 L N 0.712 122.021 121.223 0.143 0.000 2.418 112 L HA 0.393 4.735 4.340 0.003 0.000 0.265 112 L C 0.076 177.013 176.870 0.112 0.000 1.143 112 L CA -0.509 54.341 54.840 0.016 0.000 0.809 112 L CB 0.879 42.720 42.059 -0.363 0.000 1.124 112 L HN -0.509 nan 8.230 nan 0.000 0.456 113 V N 2.448 122.352 119.914 -0.017 0.000 2.419 113 V HA 0.252 4.373 4.120 0.003 0.000 0.287 113 V C -2.283 173.770 176.094 -0.069 0.000 1.017 113 V CA -1.619 60.666 62.300 -0.025 0.000 0.844 113 V CB 1.653 33.337 31.823 -0.231 0.000 1.011 113 V HN 0.592 nan 8.190 nan 0.000 0.429 114 P HA 0.010 nan 4.420 nan 0.000 0.260 114 P C -0.115 177.167 177.300 -0.031 0.000 1.185 114 P CA -0.140 63.007 63.100 0.079 0.000 0.763 114 P CB 0.346 32.136 31.700 0.150 0.000 0.776 115 L N 7.692 128.868 121.223 -0.079 0.000 2.745 115 L HA 0.082 4.424 4.340 0.003 0.000 0.273 115 L C -1.786 175.068 176.870 -0.027 0.000 1.156 115 L CA -1.014 53.764 54.840 -0.104 0.000 0.982 115 L CB -0.874 41.127 42.059 -0.097 0.000 1.295 115 L HN 0.308 nan 8.230 nan 0.000 0.483 116 P HA -0.028 nan 4.420 nan 0.000 0.266 116 P C -0.811 176.520 177.300 0.052 0.000 1.195 116 P CA -0.132 63.003 63.100 0.058 0.000 0.768 116 P CB 0.396 32.172 31.700 0.126 0.000 0.838 117 K N 1.517 121.947 120.400 0.050 0.000 2.430 117 K HA 0.255 4.577 4.320 0.003 0.000 0.280 117 K C 1.207 177.839 176.600 0.053 0.000 1.063 117 K CA 1.226 57.539 56.287 0.044 0.000 1.071 117 K CB -0.449 32.075 32.500 0.040 0.000 0.899 117 K HN 0.835 nan 8.250 nan 0.000 0.473 118 G N 2.844 111.673 108.800 0.049 0.000 2.227 118 G HA2 -0.151 3.811 3.960 0.003 0.000 0.168 118 G HA3 -0.151 3.811 3.960 0.003 0.000 0.168 118 G C -0.376 174.561 174.900 0.062 0.000 1.006 118 G CA -0.690 44.443 45.100 0.054 0.000 0.684 118 G HN 0.472 nan 8.290 nan 0.000 0.489 119 L N 1.600 122.859 121.223 0.061 0.000 2.408 119 L HA 0.622 4.964 4.340 0.003 0.000 0.268 119 L C 0.213 177.103 176.870 0.034 0.000 0.986 119 L CA -0.890 53.988 54.840 0.063 0.000 0.820 119 L CB 2.317 44.437 42.059 0.102 0.000 1.303 119 L HN 0.076 nan 8.230 nan 0.000 0.411 120 T N 1.880 116.450 114.554 0.027 0.000 2.874 120 T HA 0.184 4.536 4.350 0.003 0.000 0.281 120 T C 1.144 175.850 174.700 0.008 0.000 0.994 120 T CA -0.654 61.458 62.100 0.019 0.000 1.015 120 T CB 1.350 70.224 68.868 0.010 0.000 1.028 120 T HN 0.288 nan 8.240 nan 0.000 0.523 121 L N 1.515 122.758 121.223 0.034 0.000 2.079 121 L HA -0.034 4.307 4.340 0.003 0.000 0.210 121 L C 2.404 179.279 176.870 0.008 0.000 1.081 121 L CA 1.760 56.635 54.840 0.058 0.000 0.752 121 L CB -1.063 41.095 42.059 0.164 0.000 0.896 121 L HN 0.659 nan 8.230 nan 0.000 0.433 122 K N -0.220 120.081 120.400 -0.167 0.000 2.026 122 K HA -0.184 4.138 4.320 0.003 0.000 0.208 122 K C 1.955 178.400 176.600 -0.259 0.000 1.048 122 K CA 1.449 57.374 56.287 -0.602 0.000 0.929 122 K CB 0.043 32.125 32.500 -0.698 0.000 0.713 122 K HN 0.335 nan 8.250 nan 0.000 0.439 123 E N 0.401 120.534 120.200 -0.112 0.000 2.153 123 E HA -0.109 4.243 4.350 0.003 0.000 0.194 123 E C 0.707 177.341 176.600 0.056 0.000 0.988 123 E CA 0.537 56.925 56.400 -0.019 0.000 0.811 123 E CB -0.034 29.676 29.700 0.016 0.000 0.746 123 E HN 0.364 nan 8.360 nan 0.000 0.466 127 I N 0.707 121.349 120.570 0.120 0.000 2.141 127 I HA 0.292 4.463 4.170 0.003 0.000 0.236 127 I C 1.871 178.079 176.117 0.152 0.000 1.071 127 I CA 1.770 63.145 61.300 0.126 0.000 1.345 127 I CB -0.458 37.647 38.000 0.176 0.000 1.066 127 I HN 0.757 nan 8.210 nan 0.000 0.406 128 G N 0.185 109.147 108.800 0.269 0.000 2.633 128 G HA2 -0.339 3.623 3.960 0.003 0.000 0.263 128 G HA3 -0.339 3.623 3.960 0.003 0.000 0.263 128 G C 0.682 175.711 174.900 0.215 0.000 1.310 128 G CA 0.278 45.532 45.100 0.256 0.000 0.914 128 G HN 0.238 nan 8.290 nan 0.000 0.569 129 T N 1.147 115.785 114.554 0.141 0.000 2.720 129 T HA 0.001 4.353 4.350 0.003 0.000 0.268 129 T C 2.887 177.649 174.700 0.102 0.000 1.037 129 T CA 3.147 65.303 62.100 0.093 0.000 1.144 129 T CB -0.694 68.192 68.868 0.030 0.000 0.864 129 T HN 1.495 nan 8.240 nan 0.000 0.444 130 A N 1.390 124.257 122.820 0.079 0.000 1.865 130 A HA 0.053 4.375 4.320 0.003 0.000 0.217 130 A C 2.659 180.256 177.584 0.023 0.000 1.191 130 A CA 2.013 54.081 52.037 0.051 0.000 0.623 130 A CB -1.436 17.594 19.000 0.050 0.000 0.826 130 A HN 0.520 nan 8.150 nan 0.000 0.444 131 G N -1.622 107.190 108.800 0.019 0.000 2.418 131 G HA2 -0.228 3.734 3.960 0.003 0.000 0.217 131 G HA3 -0.228 3.734 3.960 0.003 0.000 0.217 131 G C 1.481 176.300 174.900 -0.135 0.000 1.158 131 G CA 1.100 46.171 45.100 -0.049 0.000 0.771 131 G HN 0.460 nan 8.290 nan 0.000 0.545 132 F N 1.983 121.756 119.950 -0.296 0.000 2.126 132 F HA -0.112 4.417 4.527 0.003 0.000 0.299 132 F C 2.920 178.580 175.800 -0.233 0.000 1.096 132 F CA 2.101 59.865 58.000 -0.393 0.000 1.255 132 F CB -0.328 38.467 39.000 -0.342 0.000 0.997 132 F HN 0.110 nan 8.300 nan 0.000 0.479 133 T N 0.205 114.781 114.554 0.036 0.000 2.746 133 T HA -0.154 4.197 4.350 0.003 0.000 0.267 133 T C 2.175 176.809 174.700 -0.109 0.000 1.039 133 T CA 1.266 63.355 62.100 -0.017 0.000 1.142 133 T CB -0.716 68.167 68.868 0.024 0.000 0.866 133 T HN 0.364 nan 8.240 nan 0.000 0.444 134 A N 1.488 124.242 122.820 -0.112 0.000 1.873 134 A HA 0.202 4.524 4.320 0.003 0.000 0.215 134 A C 2.664 180.147 177.584 -0.169 0.000 1.186 134 A CA 1.784 53.748 52.037 -0.122 0.000 0.616 134 A CB -1.202 17.740 19.000 -0.096 0.000 0.823 134 A HN 0.489 nan 8.150 nan 0.000 0.442 135 A N -0.476 122.201 122.820 -0.239 0.000 1.883 135 A HA -0.107 4.215 4.320 0.003 0.000 0.217 135 A C 2.142 179.558 177.584 -0.280 0.000 1.186 135 A CA 1.874 53.744 52.037 -0.278 0.000 0.624 135 A CB -0.752 18.008 19.000 -0.400 0.000 0.822 135 A HN 0.645 nan 8.150 nan 0.000 0.444 136 L N 0.305 121.280 121.223 -0.414 0.000 2.042 136 L HA -0.147 4.195 4.340 0.003 0.000 0.210 136 L C 2.604 179.398 176.870 -0.127 0.000 1.076 136 L CA 2.553 57.195 54.840 -0.329 0.000 0.749 136 L CB -0.721 41.091 42.059 -0.411 0.000 0.893 136 L HN 0.355 nan 8.230 nan 0.000 0.432 137 S N -0.300 115.323 115.700 -0.127 0.000 2.359 137 S HA -0.184 4.288 4.470 0.003 0.000 0.224 137 S C 1.971 176.523 174.600 -0.081 0.000 1.035 137 S CA 1.928 60.074 58.200 -0.090 0.000 1.018 137 S CB -0.507 62.632 63.200 -0.101 0.000 0.876 137 S HN 0.495 nan 8.310 nan 0.000 0.448 138 I N 0.798 121.312 120.570 -0.094 0.000 2.315 138 I HA -0.197 3.975 4.170 0.003 0.000 0.248 138 I C 2.573 178.669 176.117 -0.034 0.000 1.117 138 I CA 1.308 62.552 61.300 -0.093 0.000 1.404 138 I CB -0.522 37.416 38.000 -0.103 0.000 1.071 138 I HN 0.418 nan 8.210 nan 0.000 0.419 139 H N 1.547 120.552 119.070 -0.108 0.000 2.290 139 H HA -0.209 4.348 4.556 0.002 0.000 0.298 139 H C 2.439 177.739 175.328 -0.047 0.000 1.087 139 H CA 1.994 57.994 56.048 -0.081 0.000 1.291 139 H CB 0.156 29.845 29.762 -0.122 0.000 1.369 139 H HN 0.104 nan 8.280 nan 0.000 0.492 140 R N 0.187 120.708 120.500 0.034 0.000 2.096 140 R HA -0.060 4.282 4.340 0.003 0.000 0.235 140 R C 2.832 179.127 176.300 -0.009 0.000 1.127 140 R CA 0.949 57.056 56.100 0.012 0.000 0.968 140 R CB -0.201 30.117 30.300 0.030 0.000 0.861 140 R HN 0.310 nan 8.270 nan 0.000 0.440 141 L N -0.122 121.080 121.223 -0.035 0.000 2.093 141 L HA -0.138 4.203 4.340 0.003 0.000 0.208 141 L C 2.086 178.960 176.870 0.006 0.000 1.085 141 L CA 1.420 56.242 54.840 -0.030 0.000 0.755 141 L CB -0.320 41.690 42.059 -0.081 0.000 0.904 141 L HN 0.257 nan 8.230 nan 0.000 0.435 142 E N 0.167 120.345 120.200 -0.036 0.000 2.106 142 E HA -0.223 4.129 4.350 0.003 0.000 0.192 142 E C 1.895 178.466 176.600 -0.047 0.000 0.984 142 E CA 1.333 57.717 56.400 -0.026 0.000 0.806 142 E CB -0.003 29.674 29.700 -0.039 0.000 0.750 142 E HN 0.621 nan 8.360 nan 0.000 0.458 143 E N 0.124 120.260 120.200 -0.106 0.000 2.418 143 E HA -0.155 4.197 4.350 0.003 0.000 0.197 143 E C 1.624 178.207 176.600 -0.027 0.000 1.026 143 E CA 0.669 57.014 56.400 -0.092 0.000 0.862 143 E CB -0.063 29.555 29.700 -0.137 0.000 0.799 143 E HN 0.254 nan 8.360 nan 0.000 0.518 144 H N 0.044 119.080 119.070 -0.057 0.000 2.526 144 H HA 0.156 4.713 4.556 0.003 0.000 0.274 144 H C 0.998 176.314 175.328 -0.019 0.000 0.999 144 H CA 0.947 56.975 56.048 -0.033 0.000 1.157 144 H CB 0.743 30.487 29.762 -0.030 0.000 1.407 144 H HN 0.414 nan 8.280 nan 0.000 0.568 145 G N 0.799 109.656 108.800 0.096 0.000 2.229 145 G HA2 -0.224 3.738 3.960 0.003 0.000 0.189 145 G HA3 -0.224 3.738 3.960 0.003 0.000 0.189 145 G C -0.066 174.887 174.900 0.088 0.000 1.000 145 G CA 0.048 45.198 45.100 0.083 0.000 0.663 145 G HN 0.298 nan 8.290 nan 0.000 0.493 146 L N 3.333 124.612 121.223 0.094 0.000 2.410 146 L HA 0.688 5.030 4.340 0.003 0.000 0.273 146 L C 0.636 177.611 176.870 0.176 0.000 1.144 146 L CA 1.083 55.998 54.840 0.124 0.000 0.863 146 L CB 0.795 42.905 42.059 0.085 0.000 1.140 146 L HN 0.494 nan 8.230 nan 0.000 0.463 147 T N 1.850 116.519 114.554 0.192 0.000 2.896 147 T HA 0.494 4.845 4.350 0.003 0.000 0.297 147 T C -2.206 172.532 174.700 0.063 0.000 1.108 147 T CA -1.588 60.574 62.100 0.103 0.000 1.004 147 T CB 1.459 70.335 68.868 0.014 0.000 1.159 147 T HN 0.289 nan 8.240 nan 0.000 0.499 148 P HA -0.141 nan 4.420 nan 0.000 0.218 148 P C 1.260 178.512 177.300 -0.080 0.000 1.146 148 P CA 1.009 63.865 63.100 -0.405 0.000 0.813 148 P CB 0.076 31.431 31.700 -0.575 0.000 0.778 149 E N -1.013 119.157 120.200 -0.051 0.000 2.502 149 E HA -0.030 4.322 4.350 0.003 0.000 0.194 149 E C 1.533 178.149 176.600 0.028 0.000 1.062 149 E CA 0.390 56.784 56.400 -0.011 0.000 0.867 149 E CB -0.426 29.262 29.700 -0.021 0.000 0.888 149 E HN 0.343 nan 8.360 nan 0.000 0.510 150 R N 0.907 121.444 120.500 0.062 0.000 2.240 150 R HA 0.157 4.499 4.340 0.003 0.000 0.203 150 R C 0.907 177.255 176.300 0.081 0.000 1.011 150 R CA 0.880 57.025 56.100 0.076 0.000 1.007 150 R CB 0.438 30.797 30.300 0.098 0.000 0.911 150 R HN 0.272 nan 8.270 nan 0.000 0.468 151 G N 1.074 109.932 108.800 0.097 0.000 2.353 151 G HA2 -0.088 3.874 3.960 0.003 0.000 0.424 151 G HA3 -0.088 3.874 3.960 0.003 0.000 0.424 151 G C -3.068 171.920 174.900 0.147 0.000 1.320 151 G CA -1.178 43.979 45.100 0.095 0.000 0.995 151 G HN -0.160 nan 8.290 nan 0.000 0.580 152 P HA 0.488 nan 4.420 nan 0.000 0.272 152 P C -0.353 177.100 177.300 0.256 0.000 1.223 152 P CA -0.217 63.006 63.100 0.205 0.000 0.784 152 P CB 1.467 33.296 31.700 0.215 0.000 0.923 153 V N 3.689 123.696 119.914 0.154 0.000 2.384 153 V HA 0.202 4.323 4.120 0.003 0.000 0.287 153 V C 0.342 176.368 176.094 -0.113 0.000 1.020 153 V CA -0.818 61.487 62.300 0.008 0.000 0.850 153 V CB 1.331 33.066 31.823 -0.146 0.000 0.987 153 V HN 0.419 nan 8.190 nan 0.000 0.436 154 L N 6.888 127.901 121.223 -0.351 0.000 2.326 154 L HA 0.657 4.999 4.340 0.003 0.000 0.278 154 L C -0.379 176.250 176.870 -0.401 0.000 1.092 154 L CA 0.448 54.913 54.840 -0.625 0.000 0.810 154 L CB 1.483 42.662 42.059 -1.467 0.000 1.153 154 L HN 0.448 nan 8.230 nan 0.000 0.439 155 V N 4.203 123.930 119.914 -0.311 0.000 2.577 155 V HA 0.391 4.513 4.120 0.003 0.000 0.303 155 V C 0.609 176.583 176.094 -0.199 0.000 1.042 155 V CA 0.179 62.343 62.300 -0.226 0.000 0.872 155 V CB 1.529 33.256 31.823 -0.160 0.000 0.998 155 V HN 0.937 nan 8.190 nan 0.000 0.423 156 T N -0.329 114.118 114.554 -0.179 0.000 3.000 156 T HA 0.114 4.466 4.350 0.003 0.000 0.248 156 T C 1.341 175.982 174.700 -0.098 0.000 1.034 156 T CA 0.761 62.770 62.100 -0.152 0.000 1.060 156 T CB 0.340 69.109 68.868 -0.165 0.000 0.983 156 T HN 0.783 nan 8.240 nan 0.000 0.482 157 G N 0.776 109.523 108.800 -0.089 0.000 3.639 157 G HA2 0.524 4.485 3.960 0.003 0.000 0.279 157 G HA3 0.524 4.485 3.960 0.003 0.000 0.279 157 G C 1.208 176.086 174.900 -0.037 0.000 1.312 157 G CA 0.174 45.235 45.100 -0.065 0.000 1.355 157 G HN 0.555 nan 8.290 nan 0.000 0.595 158 A N 0.858 123.660 122.820 -0.030 0.000 1.892 158 A HA -0.144 4.178 4.320 0.003 0.000 0.218 158 A C 2.634 180.261 177.584 0.072 0.000 1.188 158 A CA 2.585 54.623 52.037 0.001 0.000 0.631 158 A CB -0.707 18.292 19.000 -0.001 0.000 0.822 158 A HN 0.599 nan 8.150 nan 0.000 0.447 159 T N -2.709 111.895 114.554 0.083 0.000 3.067 159 T HA 0.325 4.677 4.350 0.003 0.000 0.261 159 T C 1.179 175.922 174.700 0.073 0.000 1.110 159 T CA 0.630 62.807 62.100 0.127 0.000 1.113 159 T CB -0.591 68.300 68.868 0.037 0.000 0.917 159 T HN 0.535 nan 8.240 nan 0.000 0.499 160 G N 0.307 109.124 108.800 0.029 0.000 2.631 160 G HA2 0.432 4.394 3.960 0.003 0.000 0.271 160 G HA3 0.432 4.394 3.960 0.003 0.000 0.271 160 G C 1.175 176.098 174.900 0.037 0.000 1.302 160 G CA -0.312 44.796 45.100 0.013 0.000 1.002 160 G HN 0.294 nan 8.290 nan 0.000 0.519 161 G N -1.370 107.449 108.800 0.032 0.000 2.453 161 G HA2 -0.158 3.804 3.960 0.003 0.000 0.215 161 G HA3 -0.158 3.804 3.960 0.003 0.000 0.215 161 G C 1.706 176.621 174.900 0.026 0.000 1.201 161 G CA 1.463 46.588 45.100 0.042 0.000 0.784 161 G HN 0.480 nan 8.290 nan 0.000 0.545 162 V N 1.573 121.492 119.914 0.008 0.000 2.427 162 V HA -0.033 4.088 4.120 0.003 0.000 0.248 162 V C 3.096 179.174 176.094 -0.027 0.000 1.051 162 V CA 1.914 64.206 62.300 -0.013 0.000 1.048 162 V CB -1.042 30.768 31.823 -0.023 0.000 0.666 162 V HN 0.448 nan 8.190 nan 0.000 0.456 163 G N -0.435 108.352 108.800 -0.022 0.000 2.414 163 G HA2 -0.216 3.746 3.960 0.003 0.000 0.215 163 G HA3 -0.216 3.746 3.960 0.003 0.000 0.215 163 G C 1.852 176.741 174.900 -0.018 0.000 1.188 163 G CA 1.092 46.173 45.100 -0.030 0.000 0.783 163 G HN 0.494 nan 8.290 nan 0.000 0.537 164 S N 0.601 116.315 115.700 0.024 0.000 2.359 164 S HA -0.066 4.406 4.470 0.003 0.000 0.224 164 S C 2.340 176.929 174.600 -0.019 0.000 1.035 164 S CA 1.090 59.307 58.200 0.027 0.000 1.018 164 S CB -0.314 62.957 63.200 0.119 0.000 0.876 164 S HN 0.299 nan 8.310 nan 0.000 0.448 165 L N 0.991 122.208 121.223 -0.010 0.000 2.083 165 L HA -0.120 4.221 4.340 0.003 0.000 0.209 165 L C 2.753 179.594 176.870 -0.049 0.000 1.083 165 L CA 1.154 55.979 54.840 -0.025 0.000 0.752 165 L CB -0.657 41.391 42.059 -0.018 0.000 0.899 165 L HN 0.318 nan 8.230 nan 0.000 0.433 166 A N -0.306 122.478 122.820 -0.060 0.000 1.873 166 A HA -0.140 4.181 4.320 0.003 0.000 0.215 166 A C 2.362 179.897 177.584 -0.082 0.000 1.186 166 A CA 1.664 53.652 52.037 -0.082 0.000 0.616 166 A CB -0.844 18.096 19.000 -0.098 0.000 0.823 166 A HN 0.157 nan 8.150 nan 0.000 0.442 167 V N 0.060 119.928 119.914 -0.077 0.000 2.252 167 V HA -0.186 3.936 4.120 0.003 0.000 0.249 167 V C 1.982 178.041 176.094 -0.059 0.000 1.056 167 V CA 1.837 64.092 62.300 -0.075 0.000 1.022 167 V CB -0.950 30.822 31.823 -0.084 0.000 0.641 167 V HN 0.573 nan 8.190 nan 0.000 0.445 171 A N 0.789 123.652 122.820 0.072 0.000 1.933 171 A HA -0.154 4.168 4.320 0.003 0.000 0.218 171 A C 2.016 179.630 177.584 0.049 0.000 1.175 171 A CA 2.015 54.087 52.037 0.058 0.000 0.628 171 A CB -0.292 18.714 19.000 0.010 0.000 0.814 171 A HN 0.376 nan 8.150 nan 0.000 0.444 172 K N -1.085 119.340 120.400 0.041 0.000 2.296 172 K HA 0.039 4.360 4.320 0.003 0.000 0.200 172 K C 1.820 178.440 176.600 0.033 0.000 1.048 172 K CA 0.364 56.666 56.287 0.026 0.000 0.966 172 K CB 0.016 32.525 32.500 0.016 0.000 0.754 172 K HN 0.111 nan 8.250 nan 0.000 0.466 173 R N -0.126 120.421 120.500 0.077 0.000 2.299 173 R HA 0.009 4.351 4.340 0.003 0.000 0.197 173 R C 1.001 177.257 176.300 -0.074 0.000 0.971 173 R CA 0.824 56.959 56.100 0.057 0.000 1.030 173 R CB 0.197 30.639 30.300 0.237 0.000 0.932 173 R HN 0.478 nan 8.270 nan 0.000 0.477 174 G N -0.250 108.525 108.800 -0.041 0.000 2.159 174 G HA2 -0.277 3.685 3.960 0.003 0.000 0.227 174 G HA3 -0.277 3.685 3.960 0.003 0.000 0.227 174 G C -0.174 174.648 174.900 -0.130 0.000 0.986 174 G CA -0.207 44.831 45.100 -0.103 0.000 0.651 174 G HN 0.300 nan 8.290 nan 0.000 0.523 175 Y N 1.226 121.521 120.300 -0.008 0.000 2.397 175 Y HA 0.457 5.009 4.550 0.004 0.000 0.335 175 Y C 1.452 177.352 175.900 -0.001 0.000 1.213 175 Y CA 0.649 58.748 58.100 -0.003 0.000 1.391 175 Y CB 0.894 39.350 38.460 -0.007 0.000 1.293 175 Y HN 0.030 nan 8.280 nan 0.000 0.557 176 T N 3.677 118.340 114.554 0.183 0.000 2.737 176 T HA 0.339 4.690 4.350 0.003 0.000 0.296 176 T C -0.475 174.299 174.700 0.124 0.000 0.922 176 T CA -0.440 61.729 62.100 0.116 0.000 1.079 176 T CB -0.152 68.773 68.868 0.095 0.000 0.892 176 T HN 0.267 nan 8.240 nan 0.000 0.514 177 V N 4.834 124.794 119.914 0.078 0.000 2.435 177 V HA 0.360 4.482 4.120 0.003 0.000 0.290 177 V C 0.167 176.277 176.094 0.027 0.000 1.030 177 V CA -0.840 61.482 62.300 0.037 0.000 0.881 177 V CB 1.713 33.536 31.823 -0.001 0.000 0.983 177 V HN 0.812 nan 8.190 nan 0.000 0.445 178 E N 3.096 123.309 120.200 0.023 0.000 2.171 178 E HA 0.730 5.082 4.350 0.003 0.000 0.271 178 E C -0.546 176.012 176.600 -0.071 0.000 0.916 178 E CA -0.559 55.856 56.400 0.025 0.000 0.774 178 E CB 2.279 32.080 29.700 0.169 0.000 1.128 178 E HN 0.777 nan 8.360 nan 0.000 0.403 179 A N 2.194 124.971 122.820 -0.072 0.000 2.350 179 A HA 0.608 4.930 4.320 0.003 0.000 0.324 179 A C -0.561 176.966 177.584 -0.095 0.000 1.118 179 A CA -0.657 51.322 52.037 -0.096 0.000 0.783 179 A CB 1.768 20.724 19.000 -0.073 0.000 1.236 179 A HN 0.450 nan 8.150 nan 0.000 0.457 180 S N 0.927 116.566 115.700 -0.101 0.000 2.526 180 S HA 0.821 5.292 4.470 0.003 0.000 0.293 180 S C -0.459 174.118 174.600 -0.039 0.000 1.092 180 S CA 0.029 58.185 58.200 -0.073 0.000 0.980 180 S CB 1.800 64.941 63.200 -0.098 0.000 1.048 180 S HN 1.351 nan 8.310 nan 0.000 0.483 181 T N 1.565 116.121 114.554 0.004 0.000 2.816 181 T HA 0.650 5.002 4.350 0.003 0.000 0.299 181 T C 0.643 175.368 174.700 0.041 0.000 1.230 181 T CA 0.035 62.151 62.100 0.026 0.000 1.007 181 T CB 1.181 70.089 68.868 0.066 0.000 1.289 181 T HN 0.900 nan 8.240 nan 0.000 0.508 182 G N 1.055 109.870 108.800 0.025 0.000 3.277 182 G HA2 0.289 4.251 3.960 0.003 0.000 0.243 182 G HA3 0.289 4.251 3.960 0.003 0.000 0.243 182 G C -0.249 174.662 174.900 0.020 0.000 1.107 182 G CA -0.384 44.728 45.100 0.020 0.000 0.771 182 G HN 0.629 nan 8.290 nan 0.000 0.544 183 K N 0.855 121.271 120.400 0.028 0.000 2.413 183 K HA 0.740 5.062 4.320 0.003 0.000 0.257 183 K C -0.090 176.506 176.600 -0.007 0.000 0.946 183 K CA -0.742 55.546 56.287 0.003 0.000 0.823 183 K CB 2.643 35.134 32.500 -0.014 0.000 1.109 183 K HN 0.015 nan 8.250 nan 0.000 0.427 184 A N 2.174 124.954 122.820 -0.068 0.000 2.310 184 A HA 0.516 4.838 4.320 0.003 0.000 0.260 184 A C 1.110 178.597 177.584 -0.161 0.000 1.112 184 A CA 0.496 52.410 52.037 -0.206 0.000 0.804 184 A CB -0.372 18.514 19.000 -0.190 0.000 1.081 184 A HN 1.387 nan 8.150 nan 0.000 0.499 185 A N -1.399 121.294 122.820 -0.213 0.000 3.413 185 A HA -0.148 4.174 4.320 0.003 0.000 0.268 185 A C 0.922 178.488 177.584 -0.029 0.000 1.128 185 A CA 1.686 53.664 52.037 -0.098 0.000 1.062 185 A CB -1.919 17.039 19.000 -0.070 0.000 1.121 185 A HN 0.720 nan 8.150 nan 0.000 0.895 186 E N -1.162 119.048 120.200 0.017 0.000 2.489 186 E HA 0.145 4.497 4.350 0.003 0.000 0.204 186 E C 1.262 178.038 176.600 0.294 0.000 1.006 186 E CA 0.525 57.004 56.400 0.132 0.000 0.936 186 E CB -0.351 29.418 29.700 0.114 0.000 1.002 186 E HN 0.892 nan 8.360 nan 0.000 0.488 187 H N 0.808 119.924 119.070 0.076 0.000 2.290 187 H HA -0.107 4.451 4.556 0.003 0.000 0.298 187 H C 1.242 176.615 175.328 0.075 0.000 1.087 187 H CA 1.090 57.179 56.048 0.067 0.000 1.291 187 H CB 0.398 30.185 29.762 0.042 0.000 1.369 187 H HN 0.074 nan 8.280 nan 0.000 0.492 188 D N 0.416 120.943 120.400 0.211 0.000 2.104 188 D HA -0.189 4.452 4.640 0.003 0.000 0.194 188 D C 1.974 178.359 176.300 0.141 0.000 0.994 188 D CA 1.073 55.156 54.000 0.139 0.000 0.830 188 D CB -0.641 40.225 40.800 0.111 0.000 0.959 188 D HN 0.416 nan 8.370 nan 0.000 0.452 189 Y N 1.365 121.692 120.300 0.045 0.000 2.128 189 Y HA -0.215 4.337 4.550 0.003 0.000 0.284 189 Y C 2.295 178.208 175.900 0.023 0.000 1.154 189 Y CA 1.447 59.565 58.100 0.029 0.000 1.149 189 Y CB -0.344 38.133 38.460 0.027 0.000 0.976 189 Y HN -0.081 nan 8.280 nan 0.000 0.505 190 L N -0.202 121.045 121.223 0.040 0.000 2.131 190 L HA -0.206 4.136 4.340 0.003 0.000 0.210 190 L C 2.654 179.463 176.870 -0.102 0.000 1.092 190 L CA 1.383 56.175 54.840 -0.080 0.000 0.759 190 L CB -0.448 41.625 42.059 0.023 0.000 0.903 190 L HN 0.173 nan 8.230 nan 0.000 0.435 191 R N -0.716 119.758 120.500 -0.043 0.000 2.115 191 R HA -0.091 4.251 4.340 0.003 0.000 0.226 191 R C 2.194 178.458 176.300 -0.060 0.000 1.100 191 R CA 0.865 56.942 56.100 -0.038 0.000 0.980 191 R CB -0.097 30.202 30.300 -0.002 0.000 0.875 191 R HN 0.165 nan 8.270 nan 0.000 0.445 192 V N 1.164 121.028 119.914 -0.083 0.000 2.515 192 V HA -0.199 3.923 4.120 0.003 0.000 0.250 192 V C 2.015 178.029 176.094 -0.134 0.000 1.058 192 V CA 1.415 63.660 62.300 -0.092 0.000 1.064 192 V CB -0.345 31.425 31.823 -0.088 0.000 0.675 192 V HN 0.341 nan 8.190 nan 0.000 0.461 193 L N 0.353 121.446 121.223 -0.216 0.000 2.551 193 L HA 0.171 4.513 4.340 0.003 0.000 0.228 193 L C 1.751 178.553 176.870 -0.113 0.000 1.153 193 L CA 1.029 55.749 54.840 -0.200 0.000 0.851 193 L CB -0.545 41.337 42.059 -0.295 0.000 0.959 193 L HN 0.607 nan 8.230 nan 0.000 0.451 194 G N -0.444 108.305 108.800 -0.086 0.000 2.168 194 G HA2 -0.193 3.769 3.960 0.003 0.000 0.197 194 G HA3 -0.193 3.769 3.960 0.003 0.000 0.197 194 G C 0.331 175.210 174.900 -0.035 0.000 0.997 194 G CA -0.165 44.907 45.100 -0.047 0.000 0.658 194 G HN 0.433 nan 8.290 nan 0.000 0.513 195 A N 0.043 122.834 122.820 -0.050 0.000 2.454 195 A HA 0.684 5.006 4.320 0.003 0.000 0.260 195 A C 1.253 178.825 177.584 -0.021 0.000 1.106 195 A CA 1.212 53.228 52.037 -0.036 0.000 0.780 195 A CB 0.484 19.452 19.000 -0.053 0.000 1.044 195 A HN 0.290 nan 8.150 nan 0.000 0.498 196 K N 0.914 121.312 120.400 -0.003 0.000 2.057 196 K HA -0.051 4.271 4.320 0.003 0.000 0.206 196 K C 0.292 176.891 176.600 -0.001 0.000 1.050 196 K CA 1.635 57.925 56.287 0.005 0.000 0.935 196 K CB 0.118 32.630 32.500 0.021 0.000 0.715 196 K HN 0.876 nan 8.250 nan 0.000 0.439 197 E N -0.445 119.754 120.200 -0.002 0.000 2.317 197 E HA 0.377 4.729 4.350 0.003 0.000 0.270 197 E C -1.268 175.300 176.600 -0.053 0.000 0.885 197 E CA -0.917 55.474 56.400 -0.015 0.000 0.760 197 E CB 2.663 32.374 29.700 0.018 0.000 1.227 197 E HN -0.284 nan 8.360 nan 0.000 0.434 198 V N 2.481 122.322 119.914 -0.121 0.000 2.604 198 V HA 0.409 4.531 4.120 0.003 0.000 0.305 198 V C -0.414 175.546 176.094 -0.223 0.000 1.043 198 V CA -0.778 61.386 62.300 -0.227 0.000 0.888 198 V CB 1.472 33.023 31.823 -0.453 0.000 0.995 198 V HN 0.489 nan 8.190 nan 0.000 0.429 199 L N 3.577 124.717 121.223 -0.138 0.000 2.329 199 L HA 0.801 5.143 4.340 0.003 0.000 0.279 199 L C 0.482 177.351 176.870 -0.002 0.000 1.014 199 L CA -0.667 54.147 54.840 -0.043 0.000 0.814 199 L CB 1.757 43.834 42.059 0.030 0.000 1.257 199 L HN 0.734 nan 8.230 nan 0.000 0.424 200 A N 3.082 125.938 122.820 0.060 0.000 2.409 200 A HA 0.324 4.646 4.320 0.003 0.000 0.262 200 A C 0.273 177.896 177.584 0.065 0.000 1.113 200 A CA -0.384 51.717 52.037 0.108 0.000 0.790 200 A CB 0.122 19.191 19.000 0.116 0.000 1.046 200 A HN 0.792 nan 8.150 nan 0.000 0.496 201 R N 1.784 122.317 120.500 0.055 0.000 2.513 201 R HA 0.088 4.430 4.340 0.003 0.000 0.333 201 R C 0.329 176.648 176.300 0.032 0.000 0.925 201 R CA 1.159 57.279 56.100 0.032 0.000 1.072 201 R CB -0.119 30.193 30.300 0.019 0.000 0.914 201 R HN 0.953 nan 8.270 nan 0.000 0.408 213 D N 3.050 123.395 120.400 -0.092 0.000 2.686 213 D HA 0.315 4.956 4.640 0.003 0.000 0.249 213 D C -0.454 175.789 176.300 -0.094 0.000 1.260 213 D CA -0.341 53.606 54.000 -0.088 0.000 0.910 213 D CB 2.376 43.139 40.800 -0.061 0.000 1.323 213 D HN 0.789 nan 8.370 nan 0.000 0.561 214 K N 1.560 121.890 120.400 -0.117 0.000 3.379 214 K HA -0.231 4.091 4.320 0.003 0.000 0.300 214 K C -0.482 176.051 176.600 -0.112 0.000 1.302 214 K CA 0.854 57.079 56.287 -0.103 0.000 0.877 214 K CB -1.019 31.442 32.500 -0.064 0.000 1.343 214 K HN 0.693 nan 8.250 nan 0.000 0.488 215 Q N -1.773 117.929 119.800 -0.163 0.000 3.671 215 Q HA 0.167 4.509 4.340 0.003 0.000 0.165 215 Q C -0.341 175.533 176.000 -0.209 0.000 0.812 215 Q CA -0.704 55.006 55.803 -0.155 0.000 1.026 215 Q CB 0.384 29.084 28.738 -0.063 0.000 1.549 215 Q HN 0.131 nan 8.270 nan 0.000 0.526 216 R N 1.332 121.592 120.500 -0.400 0.000 2.074 216 R HA 0.204 4.546 4.340 0.003 0.000 0.218 216 R C -0.374 175.678 176.300 -0.414 0.000 1.137 216 R CA 0.518 56.299 56.100 -0.531 0.000 0.998 216 R CB 0.446 30.194 30.300 -0.920 0.000 0.895 216 R HN 0.541 nan 8.270 nan 0.000 0.442 217 W N 0.556 121.844 121.300 -0.021 0.000 2.322 217 W HA 0.325 4.986 4.660 0.002 0.000 0.307 217 W C 0.791 177.299 176.519 -0.019 0.000 1.220 217 W CA -0.746 56.585 57.345 -0.023 0.000 1.210 217 W CB 0.756 30.192 29.460 -0.040 0.000 1.223 217 W HN 0.245 nan 8.180 nan 0.000 0.511 218 A N 2.951 125.892 122.820 0.203 0.000 2.016 218 A HA 0.423 4.745 4.320 0.003 0.000 0.217 218 A C 0.808 178.449 177.584 0.095 0.000 1.162 218 A CA 1.432 53.544 52.037 0.125 0.000 0.662 218 A CB -0.037 19.035 19.000 0.119 0.000 0.812 218 A HN 0.608 nan 8.150 nan 0.000 0.450 219 A N -2.501 120.377 122.820 0.097 0.000 2.601 219 A HA 0.732 5.053 4.320 0.003 0.000 0.291 219 A C -0.747 176.810 177.584 -0.045 0.000 1.075 219 A CA 0.029 52.069 52.037 0.004 0.000 0.671 219 A CB 0.223 19.190 19.000 -0.055 0.000 1.277 219 A HN 1.638 nan 8.150 nan 0.000 0.417 220 A N -0.238 122.517 122.820 -0.107 0.000 2.556 220 A HA 0.794 5.116 4.320 0.003 0.000 0.294 220 A C -1.467 176.014 177.584 -0.172 0.000 1.091 220 A CA -0.521 51.398 52.037 -0.198 0.000 0.704 220 A CB 1.636 20.485 19.000 -0.252 0.000 1.300 220 A HN 1.671 nan 8.150 nan 0.000 0.406 221 V N 2.189 121.987 119.914 -0.194 0.000 2.407 221 V HA 0.405 4.527 4.120 0.003 0.000 0.291 221 V C -1.069 174.937 176.094 -0.147 0.000 1.018 221 V CA -0.469 61.739 62.300 -0.153 0.000 0.842 221 V CB 1.623 33.354 31.823 -0.153 0.000 0.996 221 V HN 0.884 nan 8.190 nan 0.000 0.426 222 D N 7.753 128.085 120.400 -0.113 0.000 2.461 222 D HA 0.366 5.007 4.640 0.003 0.000 0.240 222 D C -2.212 174.041 176.300 -0.078 0.000 1.094 222 D CA -1.630 52.311 54.000 -0.099 0.000 0.868 222 D CB 2.811 43.563 40.800 -0.080 0.000 1.062 222 D HN 0.294 nan 8.370 nan 0.000 0.530 223 P HA 0.072 nan 4.420 nan 0.000 0.263 223 P C 0.606 177.863 177.300 -0.071 0.000 1.448 223 P CA 0.012 63.072 63.100 -0.066 0.000 0.983 223 P CB 0.132 31.794 31.700 -0.064 0.000 1.481 224 V N -4.277 115.591 119.914 -0.076 0.000 2.887 224 V HA 0.684 4.806 4.120 0.003 0.000 0.370 224 V C 1.226 177.281 176.094 -0.066 0.000 1.322 224 V CA 0.023 62.269 62.300 -0.089 0.000 1.267 224 V CB -0.345 31.419 31.823 -0.098 0.000 1.344 224 V HN 0.235 nan 8.190 nan 0.000 0.573 225 G N 0.013 108.785 108.800 -0.046 0.000 2.205 225 G HA2 0.011 3.973 3.960 0.003 0.000 0.261 225 G HA3 0.011 3.973 3.960 0.003 0.000 0.261 225 G C 1.296 176.186 174.900 -0.016 0.000 0.980 225 G CA 0.536 45.622 45.100 -0.025 0.000 0.632 225 G HN 2.141 nan 8.290 nan 0.000 0.533 226 G N -0.632 108.154 108.800 -0.023 0.000 2.296 226 G HA2 -0.102 3.859 3.960 0.003 0.000 0.188 226 G HA3 -0.102 3.859 3.960 0.003 0.000 0.188 226 G C 0.966 175.860 174.900 -0.011 0.000 1.000 226 G CA 1.180 46.275 45.100 -0.008 0.000 0.672 226 G HN 1.421 nan 8.290 nan 0.000 0.483 227 R N 1.325 121.811 120.500 -0.024 0.000 2.341 227 R HA 0.004 4.345 4.340 0.003 0.000 0.213 227 R C 1.808 178.095 176.300 -0.022 0.000 1.082 227 R CA 2.115 58.203 56.100 -0.019 0.000 1.017 227 R CB -0.452 29.831 30.300 -0.029 0.000 0.860 227 R HN 0.573 nan 8.270 nan 0.000 0.473 228 T N -2.388 112.146 114.554 -0.035 0.000 3.134 228 T HA 0.127 4.479 4.350 0.003 0.000 0.260 228 T C 1.444 176.122 174.700 -0.036 0.000 1.027 228 T CA -0.477 61.599 62.100 -0.040 0.000 0.913 228 T CB 0.220 69.046 68.868 -0.070 0.000 1.046 228 T HN 0.046 nan 8.240 nan 0.000 0.553 229 L N 1.958 123.172 121.223 -0.014 0.000 2.043 229 L HA 0.063 4.405 4.340 0.003 0.000 0.212 229 L C 2.848 179.713 176.870 -0.008 0.000 1.075 229 L CA 2.044 56.886 54.840 0.003 0.000 0.752 229 L CB -1.197 40.898 42.059 0.059 0.000 0.891 229 L HN 0.500 nan 8.230 nan 0.000 0.432 230 A N -2.313 120.509 122.820 0.003 0.000 1.969 230 A HA -0.177 4.144 4.320 0.003 0.000 0.218 230 A C 2.273 179.862 177.584 0.009 0.000 1.169 230 A CA 2.053 54.090 52.037 -0.000 0.000 0.635 230 A CB -0.874 18.134 19.000 0.012 0.000 0.810 230 A HN 0.472 nan 8.150 nan 0.000 0.445 231 T N -0.334 114.230 114.554 0.016 0.000 2.708 231 T HA -0.117 4.235 4.350 0.003 0.000 0.266 231 T C 1.818 176.581 174.700 0.105 0.000 1.037 231 T CA 1.595 63.725 62.100 0.050 0.000 1.146 231 T CB -0.437 68.445 68.868 0.024 0.000 0.865 231 T HN 0.140 nan 8.240 nan 0.000 0.435 232 V N 1.475 121.401 119.914 0.020 0.000 2.720 232 V HA -0.072 4.049 4.120 0.003 0.000 0.256 232 V C 2.233 178.404 176.094 0.129 0.000 1.082 232 V CA 1.040 63.355 62.300 0.025 0.000 1.101 232 V CB -0.515 31.250 31.823 -0.097 0.000 0.693 232 V HN 0.325 nan 8.190 nan 0.000 0.479 233 L N 0.396 121.627 121.223 0.012 0.000 2.341 233 L HA 0.032 4.374 4.340 0.003 0.000 0.214 233 L C 2.645 179.486 176.870 -0.049 0.000 1.115 233 L CA 1.979 56.757 54.840 -0.104 0.000 0.820 233 L CB -0.822 41.084 42.059 -0.254 0.000 0.944 233 L HN 0.570 nan 8.230 nan 0.000 0.452 234 S N -0.913 114.801 115.700 0.023 0.000 2.406 234 S HA -0.013 4.458 4.470 0.003 0.000 0.228 234 S C 1.236 175.822 174.600 -0.023 0.000 1.020 234 S CA 0.174 58.376 58.200 0.003 0.000 0.965 234 S CB 0.197 63.413 63.200 0.027 0.000 0.798 234 S HN 0.335 nan 8.310 nan 0.000 0.488 238 Y N 0.699 120.991 120.300 -0.013 0.000 2.610 238 Y HA 0.144 4.696 4.550 0.003 0.000 0.332 238 Y C 1.421 177.333 175.900 0.019 0.000 1.201 238 Y CA 2.636 60.734 58.100 -0.003 0.000 1.465 238 Y CB 0.548 39.004 38.460 -0.007 0.000 1.283 238 Y HN 0.925 nan 8.280 nan 0.000 0.563 239 G N 2.948 111.499 108.800 -0.415 0.000 2.205 239 G HA2 -0.269 3.693 3.960 0.003 0.000 0.261 239 G HA3 -0.269 3.693 3.960 0.003 0.000 0.261 239 G C 0.631 175.498 174.900 -0.055 0.000 0.980 239 G CA 0.138 45.133 45.100 -0.174 0.000 0.632 239 G HN 1.230 nan 8.290 nan 0.000 0.533 240 G N -0.268 108.501 108.800 -0.051 0.000 2.683 240 G HA2 0.714 4.676 3.960 0.003 0.000 0.260 240 G HA3 0.714 4.676 3.960 0.003 0.000 0.260 240 G C 0.129 174.977 174.900 -0.086 0.000 1.238 240 G CA 0.705 45.787 45.100 -0.031 0.000 0.934 240 G HN 1.736 nan 8.290 nan 0.000 0.534 241 A N -1.641 121.120 122.820 -0.097 0.000 2.572 241 A HA 0.681 5.003 4.320 0.003 0.000 0.295 241 A C -1.210 176.322 177.584 -0.086 0.000 1.072 241 A CA -0.470 51.473 52.037 -0.156 0.000 0.691 241 A CB 1.931 20.714 19.000 -0.361 0.000 1.291 241 A HN 1.250 nan 8.150 nan 0.000 0.404 242 V N 0.650 120.535 119.914 -0.050 0.000 2.531 242 V HA 0.711 4.833 4.120 0.003 0.000 0.301 242 V C 0.333 176.397 176.094 -0.050 0.000 1.034 242 V CA -0.348 61.929 62.300 -0.038 0.000 0.865 242 V CB 1.413 33.248 31.823 0.020 0.000 0.995 242 V HN 1.441 nan 8.190 nan 0.000 0.424 243 A N 4.679 127.455 122.820 -0.073 0.000 2.252 243 A HA 0.787 5.109 4.320 0.003 0.000 0.309 243 A C -0.201 177.348 177.584 -0.058 0.000 1.285 243 A CA -0.459 51.538 52.037 -0.067 0.000 0.900 243 A CB 0.896 19.848 19.000 -0.080 0.000 1.157 243 A HN 1.452 nan 8.150 nan 0.000 0.536 244 V N 1.697 121.586 119.914 -0.041 0.000 2.581 244 V HA 0.969 5.090 4.120 0.003 0.000 0.303 244 V C -0.131 175.946 176.094 -0.029 0.000 1.041 244 V CA 0.174 62.453 62.300 -0.034 0.000 0.907 244 V CB 1.119 32.931 31.823 -0.018 0.000 0.994 244 V HN 1.548 nan 8.190 nan 0.000 0.442 245 S N 2.018 117.701 115.700 -0.029 0.000 2.643 245 S HA 0.983 5.454 4.470 0.003 0.000 0.270 245 S C 0.141 174.730 174.600 -0.017 0.000 1.166 245 S CA 0.156 58.346 58.200 -0.017 0.000 0.815 245 S CB 0.939 64.128 63.200 -0.018 0.000 1.139 245 S HN 2.901 nan 8.310 nan 0.000 0.472 246 G N -0.126 108.673 108.800 -0.002 0.000 2.660 246 G HA2 0.037 3.999 3.960 0.003 0.000 0.215 246 G HA3 0.037 3.999 3.960 0.003 0.000 0.215 246 G C -1.277 173.629 174.900 0.011 0.000 1.345 246 G CA -0.316 44.786 45.100 0.003 0.000 0.877 246 G HN 1.262 nan 8.290 nan 0.000 0.549 247 L N 0.426 121.653 121.223 0.007 0.000 2.323 247 L HA 0.651 4.992 4.340 0.003 0.000 0.265 247 L C 1.868 178.702 176.870 -0.060 0.000 1.012 247 L CA -0.441 54.412 54.840 0.022 0.000 0.820 247 L CB 2.091 44.233 42.059 0.139 0.000 1.334 247 L HN 1.117 nan 8.230 nan 0.000 0.427 248 T N -2.031 112.502 114.554 -0.035 0.000 2.793 248 T HA 0.101 4.453 4.350 0.003 0.000 0.228 248 T C 1.011 175.652 174.700 -0.099 0.000 1.086 248 T CA 0.824 62.884 62.100 -0.067 0.000 1.743 248 T CB -0.306 68.546 68.868 -0.027 0.000 1.187 248 T HN 0.783 nan 8.240 nan 0.000 0.404 249 G N -1.066 107.726 108.800 -0.014 0.000 3.601 249 G HA2 0.565 4.526 3.960 0.003 0.000 0.192 249 G HA3 0.565 4.526 3.960 0.003 0.000 0.192 249 G C 0.391 175.340 174.900 0.081 0.000 1.184 249 G CA 0.363 45.487 45.100 0.041 0.000 0.891 249 G HN 1.201 nan 8.290 nan 0.000 0.706 250 G N -0.605 108.225 108.800 0.050 0.000 2.373 250 G HA2 0.487 4.449 3.960 0.003 0.000 0.250 250 G HA3 0.487 4.449 3.960 0.003 0.000 0.250 250 G C 0.108 175.021 174.900 0.022 0.000 1.304 250 G CA 0.892 46.014 45.100 0.038 0.000 0.948 250 G HN 1.850 nan 8.290 nan 0.000 0.474 251 A N -0.277 122.553 122.820 0.016 0.000 1.702 251 A HA 0.185 4.507 4.320 0.003 0.000 0.229 251 A C 0.550 178.140 177.584 0.010 0.000 1.240 251 A CA 2.233 54.277 52.037 0.011 0.000 0.725 251 A CB -1.251 17.753 19.000 0.008 0.000 1.188 251 A HN 2.250 nan 8.150 nan 0.000 0.251 252 E N 1.240 121.447 120.200 0.011 0.000 2.442 252 E HA 0.341 4.693 4.350 0.003 0.000 0.262 252 E C -0.205 176.401 176.600 0.010 0.000 1.004 252 E CA 0.270 56.676 56.400 0.011 0.000 0.928 252 E CB 0.639 30.346 29.700 0.012 0.000 0.937 252 E HN 0.800 nan 8.360 nan 0.000 0.446 253 V N 7.589 127.509 119.914 0.009 0.000 2.275 253 V HA 0.332 4.454 4.120 0.003 0.000 0.272 253 V C -1.761 174.346 176.094 0.022 0.000 1.028 253 V CA -1.427 60.880 62.300 0.013 0.000 0.810 253 V CB 0.336 32.164 31.823 0.008 0.000 1.043 253 V HN 0.802 nan 8.190 nan 0.000 0.453 254 P HA 0.466 nan 4.420 nan 0.000 0.275 254 P C -0.240 177.094 177.300 0.056 0.000 1.266 254 P CA -0.059 63.063 63.100 0.037 0.000 0.793 254 P CB 0.903 32.622 31.700 0.031 0.000 1.074 255 T N -2.881 111.723 114.554 0.084 0.000 2.916 255 T HA 0.536 4.888 4.350 0.003 0.000 0.292 255 T C 0.061 174.841 174.700 0.133 0.000 1.064 255 T CA -0.718 61.457 62.100 0.125 0.000 1.011 255 T CB 0.825 69.832 68.868 0.232 0.000 1.152 255 T HN 0.557 nan 8.240 nan 0.000 0.510 256 T N -0.978 113.660 114.554 0.140 0.000 2.849 256 T HA 0.436 4.788 4.350 0.003 0.000 0.284 256 T C 1.041 175.889 174.700 0.246 0.000 1.004 256 T CA -0.723 61.465 62.100 0.147 0.000 1.021 256 T CB 0.771 69.712 68.868 0.122 0.000 1.013 256 T HN 0.341 nan 8.240 nan 0.000 0.527 257 V N 0.048 120.104 119.914 0.236 0.000 3.085 257 V HA 0.025 4.147 4.120 0.003 0.000 0.245 257 V C 2.349 178.648 176.094 0.342 0.000 1.114 257 V CA 0.833 63.320 62.300 0.312 0.000 1.108 257 V CB -1.099 30.820 31.823 0.160 0.000 0.798 257 V HN 1.041 nan 8.190 nan 0.000 0.471 258 H N 2.038 121.190 119.070 0.137 0.000 2.325 258 H HA -0.164 4.394 4.556 0.003 0.000 0.293 258 H C -0.394 174.973 175.328 0.066 0.000 1.106 258 H CA 2.809 58.911 56.048 0.089 0.000 1.247 258 H CB -1.211 28.582 29.762 0.052 0.000 1.359 258 H HN 0.332 nan 8.280 nan 0.000 0.488 259 P HA -0.109 nan 4.420 nan 0.000 0.220 259 P C 1.162 178.292 177.300 -0.284 0.000 1.148 259 P CA 1.284 64.227 63.100 -0.261 0.000 0.803 259 P CB -0.225 31.293 31.700 -0.304 0.000 0.782 260 F N -1.051 118.855 119.950 -0.072 0.000 2.206 260 F HA -0.059 4.469 4.527 0.003 0.000 0.298 260 F C 2.282 178.031 175.800 -0.084 0.000 1.090 260 F CA 0.956 58.914 58.000 -0.070 0.000 1.323 260 F CB -0.913 38.061 39.000 -0.043 0.000 1.028 260 F HN -0.182 nan 8.300 nan 0.000 0.492 261 I N -0.499 120.138 120.570 0.111 0.000 2.233 261 I HA -0.255 3.917 4.170 0.003 0.000 0.243 261 I C 2.377 178.474 176.117 -0.032 0.000 1.093 261 I CA 1.039 62.367 61.300 0.047 0.000 1.380 261 I CB -0.453 37.602 38.000 0.091 0.000 1.067 261 I HN 0.119 nan 8.210 nan 0.000 0.413 262 L N 0.947 122.071 121.223 -0.166 0.000 2.083 262 L HA -0.122 4.220 4.340 0.003 0.000 0.209 262 L C 2.196 179.065 176.870 -0.001 0.000 1.083 262 L CA 1.793 56.550 54.840 -0.139 0.000 0.752 262 L CB -0.251 41.616 42.059 -0.320 0.000 0.899 262 L HN 0.106 nan 8.230 nan 0.000 0.433 263 R N -0.613 119.854 120.500 -0.056 0.000 2.468 263 R HA 0.312 4.654 4.340 0.003 0.000 0.280 263 R C 0.866 176.945 176.300 -0.370 0.000 0.963 263 R CA 0.510 56.580 56.100 -0.050 0.000 1.083 263 R CB 0.191 30.456 30.300 -0.058 0.000 1.200 263 R HN 0.386 nan 8.270 nan 0.000 0.541 264 G N 1.950 110.599 108.800 -0.251 0.000 2.338 264 G HA2 -0.255 3.707 3.960 0.003 0.000 0.296 264 G HA3 -0.255 3.707 3.960 0.003 0.000 0.296 264 G C 0.085 174.867 174.900 -0.196 0.000 1.040 264 G CA 0.248 45.182 45.100 -0.275 0.000 1.004 264 G HN 0.146 nan 8.290 nan 0.000 0.509 265 V N -0.172 119.708 119.914 -0.057 0.000 2.716 265 V HA 0.729 4.851 4.120 0.003 0.000 0.304 265 V C 0.715 176.931 176.094 0.203 0.000 1.053 265 V CA -0.387 61.926 62.300 0.023 0.000 0.984 265 V CB 1.970 33.767 31.823 -0.045 0.000 1.021 265 V HN 0.387 nan 8.190 nan 0.000 0.467 266 S N 2.735 118.485 115.700 0.083 0.000 2.501 266 S HA 0.677 5.149 4.470 0.003 0.000 0.301 266 S C -0.819 173.801 174.600 0.033 0.000 1.096 266 S CA -0.409 57.791 58.200 0.000 0.000 1.063 266 S CB 1.476 64.518 63.200 -0.263 0.000 1.042 266 S HN 0.577 nan 8.310 nan 0.000 0.494 267 L N 4.688 125.855 121.223 -0.092 0.000 2.276 267 L HA 0.569 4.911 4.340 0.003 0.000 0.286 267 L C -1.485 175.322 176.870 -0.104 0.000 1.024 267 L CA -0.211 54.577 54.840 -0.087 0.000 0.826 267 L CB 0.329 42.189 42.059 -0.331 0.000 1.211 267 L HN 0.561 nan 8.230 nan 0.000 0.422 268 L N 5.945 127.125 121.223 -0.072 0.000 2.264 268 L HA 0.519 4.861 4.340 0.003 0.000 0.287 268 L C 0.902 177.749 176.870 -0.039 0.000 1.039 268 L CA -0.671 54.136 54.840 -0.054 0.000 0.829 268 L CB 1.065 43.092 42.059 -0.052 0.000 1.211 268 L HN 0.797 nan 8.230 nan 0.000 0.427 269 G N 5.133 113.913 108.800 -0.033 0.000 2.356 269 G HA2 0.353 4.314 3.960 0.003 0.000 0.273 269 G HA3 0.353 4.314 3.960 0.003 0.000 0.273 269 G C -0.052 174.845 174.900 -0.005 0.000 1.213 269 G CA -0.356 44.731 45.100 -0.020 0.000 0.955 269 G HN 0.370 nan 8.290 nan 0.000 0.454 270 I N 2.851 123.417 120.570 -0.006 0.000 2.312 270 I HA 0.237 4.409 4.170 0.003 0.000 0.290 270 I C -0.545 175.583 176.117 0.018 0.000 1.008 270 I CA -0.950 60.350 61.300 0.000 0.000 1.226 270 I CB 1.336 39.324 38.000 -0.020 0.000 1.371 270 I HN 0.470 nan 8.210 nan 0.000 0.468 271 D N 3.448 123.872 120.400 0.040 0.000 2.408 271 D HA 0.296 4.938 4.640 0.003 0.000 0.243 271 D C 0.826 177.170 176.300 0.074 0.000 1.075 271 D CA -0.419 53.613 54.000 0.053 0.000 0.832 271 D CB 1.543 42.388 40.800 0.074 0.000 1.162 271 D HN 0.457 nan 8.370 nan 0.000 0.515 272 S N 1.829 117.564 115.700 0.058 0.000 2.503 272 S HA -0.001 4.471 4.470 0.003 0.000 0.217 272 S C 1.605 176.114 174.600 -0.151 0.000 0.999 272 S CA 0.143 58.399 58.200 0.094 0.000 0.914 272 S CB -0.021 63.262 63.200 0.138 0.000 0.782 272 S HN 0.330 nan 8.310 nan 0.000 0.520 273 V N 0.601 120.390 119.914 -0.209 0.000 2.229 273 V HA -0.088 4.034 4.120 0.003 0.000 0.243 273 V C 1.662 177.336 176.094 -0.699 0.000 1.042 273 V CA 1.577 63.579 62.300 -0.496 0.000 1.000 273 V CB -0.915 30.566 31.823 -0.571 0.000 0.637 273 V HN 0.585 nan 8.190 nan 0.000 0.446 274 Y N -0.832 119.330 120.300 -0.230 0.000 2.493 274 Y HA 0.333 4.885 4.550 0.003 0.000 0.275 274 Y C 1.283 177.114 175.900 -0.115 0.000 1.183 274 Y CA -1.007 56.970 58.100 -0.205 0.000 1.258 274 Y CB -0.327 38.105 38.460 -0.047 0.000 1.108 274 Y HN 0.231 nan 8.280 nan 0.000 0.521 275 C N 5.130 124.426 119.300 -0.007 0.000 2.523 275 C HA 0.053 4.515 4.460 0.003 0.000 0.406 275 C C -1.183 173.895 174.990 0.146 0.000 1.449 275 C CA -1.685 57.395 59.018 0.104 0.000 1.588 275 C CB -0.300 27.570 27.740 0.217 0.000 2.514 275 C HN 0.330 nan 8.230 nan 0.000 0.606 279 L N 0.435 121.729 121.223 0.118 0.000 2.056 279 L HA 0.114 4.455 4.340 0.003 0.000 0.207 279 L C 2.601 179.536 176.870 0.108 0.000 1.078 279 L CA 1.236 56.116 54.840 0.067 0.000 0.749 279 L CB -0.128 41.966 42.059 0.058 0.000 0.901 279 L HN 0.084 nan 8.230 nan 0.000 0.433 280 R N -0.119 120.539 120.500 0.262 0.000 2.096 280 R HA -0.224 4.118 4.340 0.003 0.000 0.240 280 R C 2.286 178.865 176.300 0.465 0.000 1.139 280 R CA 1.716 58.102 56.100 0.478 0.000 0.952 280 R CB -0.268 30.296 30.300 0.439 0.000 0.854 280 R HN 0.368 nan 8.270 nan 0.000 0.436 281 L N -0.392 121.024 121.223 0.322 0.000 2.093 281 L HA -0.160 4.181 4.340 0.003 0.000 0.208 281 L C 2.779 179.775 176.870 0.211 0.000 1.085 281 L CA 1.264 56.276 54.840 0.286 0.000 0.755 281 L CB -0.416 41.759 42.059 0.194 0.000 0.904 281 L HN 0.238 nan 8.230 nan 0.000 0.435 282 R N 0.060 120.626 120.500 0.109 0.000 2.073 282 R HA -0.166 4.176 4.340 0.003 0.000 0.234 282 R C 2.281 178.548 176.300 -0.055 0.000 1.134 282 R CA 1.320 57.432 56.100 0.019 0.000 0.952 282 R CB -0.102 30.170 30.300 -0.046 0.000 0.850 282 R HN 0.215 nan 8.270 nan 0.000 0.433 283 I N -0.721 119.753 120.570 -0.161 0.000 2.226 283 I HA -0.290 3.882 4.170 0.003 0.000 0.245 283 I C 1.915 177.911 176.117 -0.202 0.000 1.100 283 I CA 1.345 62.434 61.300 -0.353 0.000 1.374 283 I CB -1.226 36.321 38.000 -0.755 0.000 1.057 283 I HN 0.322 nan 8.210 nan 0.000 0.413 284 W N 1.271 122.607 121.300 0.060 0.000 2.374 284 W HA -0.144 4.517 4.660 0.002 0.000 0.288 284 W C 2.565 179.116 176.519 0.053 0.000 1.218 284 W CA 0.428 57.831 57.345 0.097 0.000 1.245 284 W CB -0.130 29.419 29.460 0.148 0.000 1.126 284 W HN 0.078 nan 8.180 nan 0.000 0.545 285 E N 0.202 120.541 120.200 0.231 0.000 2.047 285 E HA -0.156 4.196 4.350 0.003 0.000 0.191 285 E C 1.985 178.642 176.600 0.095 0.000 0.987 285 E CA 1.183 57.672 56.400 0.147 0.000 0.799 285 E CB -0.547 29.217 29.700 0.108 0.000 0.752 285 E HN 0.334 nan 8.360 nan 0.000 0.449 286 R N 0.296 120.820 120.500 0.042 0.000 2.080 286 R HA -0.064 4.278 4.340 0.003 0.000 0.236 286 R C 2.605 178.910 176.300 0.009 0.000 1.137 286 R CA 1.099 57.206 56.100 0.011 0.000 0.943 286 R CB -0.468 29.814 30.300 -0.031 0.000 0.846 286 R HN 0.132 nan 8.270 nan 0.000 0.431 287 L N -0.150 121.062 121.223 -0.018 0.000 2.261 287 L HA -0.179 4.163 4.340 0.003 0.000 0.216 287 L C 2.213 179.142 176.870 0.097 0.000 1.114 287 L CA 1.036 55.877 54.840 0.002 0.000 0.777 287 L CB -0.307 41.709 42.059 -0.071 0.000 0.910 287 L HN 0.303 nan 8.230 nan 0.000 0.440 288 A N -1.057 121.840 122.820 0.128 0.000 2.195 288 A HA 0.330 4.652 4.320 0.003 0.000 0.210 288 A C 1.586 179.216 177.584 0.076 0.000 1.165 288 A CA 0.833 52.942 52.037 0.120 0.000 0.806 288 A CB -0.145 18.937 19.000 0.137 0.000 0.847 288 A HN 0.394 nan 8.150 nan 0.000 0.482 289 G N -0.005 108.832 108.800 0.061 0.000 3.054 289 G HA2 0.291 4.253 3.960 0.003 0.000 0.201 289 G HA3 0.291 4.253 3.960 0.003 0.000 0.201 289 G C 0.544 175.464 174.900 0.034 0.000 1.694 289 G CA 0.689 45.816 45.100 0.045 0.000 0.742 289 G HN 0.259 nan 8.290 nan 0.000 0.790 290 D N 0.270 120.688 120.400 0.032 0.000 2.403 290 D HA -0.044 4.598 4.640 0.003 0.000 0.227 290 D C 1.377 177.693 176.300 0.026 0.000 0.995 290 D CA 0.627 54.644 54.000 0.028 0.000 0.928 290 D CB -0.078 40.740 40.800 0.031 0.000 0.887 290 D HN 0.248 nan 8.370 nan 0.000 0.529 291 L N -0.872 120.360 121.223 0.015 0.000 3.267 291 L HA 0.205 4.547 4.340 0.003 0.000 0.289 291 L C 0.562 177.427 176.870 -0.009 0.000 1.260 291 L CA -0.555 54.283 54.840 -0.003 0.000 1.034 291 L CB 0.391 42.430 42.059 -0.032 0.000 1.413 291 L HN -0.149 nan 8.230 nan 0.000 0.594 292 K N 3.112 123.519 120.400 0.010 0.000 2.338 292 K HA 0.243 4.564 4.320 0.003 0.000 0.290 292 K C -2.194 174.411 176.600 0.010 0.000 1.069 292 K CA -1.467 54.831 56.287 0.019 0.000 0.941 292 K CB 0.922 33.442 32.500 0.034 0.000 1.023 292 K HN -0.110 nan 8.250 nan 0.000 0.477 293 P HA 0.047 nan 4.420 nan 0.000 0.279 293 P C -0.809 176.491 177.300 -0.000 0.000 1.282 293 P CA -0.371 62.727 63.100 -0.004 0.000 0.788 293 P CB 0.478 32.172 31.700 -0.010 0.000 1.139 294 D N 0.072 120.465 120.400 -0.011 0.000 2.558 294 D HA 0.089 4.731 4.640 0.003 0.000 0.221 294 D C 1.144 177.441 176.300 -0.005 0.000 1.143 294 D CA 0.003 53.997 54.000 -0.011 0.000 1.010 294 D CB -0.795 39.988 40.800 -0.027 0.000 1.068 294 D HN 0.176 nan 8.370 nan 0.000 0.511 295 L N 1.304 122.530 121.223 0.005 0.000 2.191 295 L HA -0.108 4.234 4.340 0.003 0.000 0.212 295 L C 2.126 179.003 176.870 0.012 0.000 1.103 295 L CA 0.723 55.569 54.840 0.011 0.000 0.769 295 L CB -0.191 41.875 42.059 0.011 0.000 0.908 295 L HN 0.252 nan 8.230 nan 0.000 0.438 296 E N 0.620 120.825 120.200 0.008 0.000 2.204 296 E HA -0.152 4.200 4.350 0.003 0.000 0.194 296 E C 2.010 178.623 176.600 0.023 0.000 0.989 296 E CA 1.026 57.433 56.400 0.012 0.000 0.824 296 E CB 0.012 29.717 29.700 0.009 0.000 0.756 296 E HN 0.525 nan 8.360 nan 0.000 0.477 297 R N -0.504 120.008 120.500 0.021 0.000 2.362 297 R HA 0.273 4.614 4.340 0.003 0.000 0.227 297 R C 1.872 178.221 176.300 0.081 0.000 0.905 297 R CA -0.022 56.100 56.100 0.038 0.000 1.067 297 R CB 0.526 30.824 30.300 -0.003 0.000 1.078 297 R HN 0.111 nan 8.270 nan 0.000 0.516 298 I N -0.387 120.223 120.570 0.068 0.000 3.300 298 I HA 0.169 4.341 4.170 0.003 0.000 0.279 298 I C 0.753 176.931 176.117 0.102 0.000 1.172 298 I CA -0.078 61.289 61.300 0.112 0.000 1.431 298 I CB 0.342 38.377 38.000 0.059 0.000 1.240 298 I HN -0.044 nan 8.210 nan 0.000 0.453 299 A N 1.027 123.883 122.820 0.059 0.000 2.304 299 A HA 0.663 4.984 4.320 0.003 0.000 0.301 299 A C -0.507 177.095 177.584 0.031 0.000 1.132 299 A CA -0.101 51.961 52.037 0.040 0.000 0.819 299 A CB 0.846 19.857 19.000 0.019 0.000 1.094 299 A HN 0.283 nan 8.150 nan 0.000 0.492 300 Q N -0.179 119.636 119.800 0.025 0.000 2.456 300 Q HA 0.476 4.818 4.340 0.003 0.000 0.283 300 Q C -1.218 174.792 176.000 0.017 0.000 1.084 300 Q CA -0.629 55.185 55.803 0.018 0.000 0.801 300 Q CB 2.681 31.428 28.738 0.016 0.000 1.434 300 Q HN 0.830 nan 8.270 nan 0.000 0.419 301 E N 2.088 122.300 120.200 0.020 0.000 2.222 301 E HA 0.573 4.925 4.350 0.003 0.000 0.267 301 E C -1.398 175.221 176.600 0.031 0.000 0.884 301 E CA -0.580 55.843 56.400 0.037 0.000 0.764 301 E CB 1.334 31.067 29.700 0.055 0.000 1.169 301 E HN 0.573 nan 8.360 nan 0.000 0.413 302 I N -0.045 120.543 120.570 0.031 0.000 3.042 302 I HA 0.585 4.757 4.170 0.003 0.000 0.310 302 I C -0.133 175.984 176.117 0.001 0.000 1.117 302 I CA -0.847 60.454 61.300 0.002 0.000 1.003 302 I CB 1.984 39.966 38.000 -0.030 0.000 1.228 302 I HN 0.461 nan 8.210 nan 0.000 0.443 303 S N 2.452 118.138 115.700 -0.024 0.000 2.738 303 S HA 0.383 4.854 4.470 0.003 0.000 0.284 303 S C 0.771 175.330 174.600 -0.069 0.000 1.146 303 S CA -0.595 57.583 58.200 -0.036 0.000 0.997 303 S CB 1.419 64.599 63.200 -0.033 0.000 1.081 303 S HN 0.855 nan 8.310 nan 0.000 0.553 304 L N 0.912 122.094 121.223 -0.069 0.000 2.131 304 L HA 0.149 4.491 4.340 0.003 0.000 0.210 304 L C 2.471 179.292 176.870 -0.083 0.000 1.092 304 L CA 2.231 57.020 54.840 -0.086 0.000 0.759 304 L CB -1.333 40.701 42.059 -0.043 0.000 0.903 304 L HN 0.921 nan 8.230 nan 0.000 0.435 305 A N -1.430 121.359 122.820 -0.052 0.000 2.119 305 A HA -0.098 4.224 4.320 0.003 0.000 0.217 305 A C 2.050 179.602 177.584 -0.054 0.000 1.153 305 A CA 1.201 53.217 52.037 -0.036 0.000 0.692 305 A CB -0.416 18.572 19.000 -0.020 0.000 0.799 305 A HN 0.583 nan 8.150 nan 0.000 0.458 306 E N -1.007 119.147 120.200 -0.076 0.000 2.474 306 E HA 0.064 4.416 4.350 0.003 0.000 0.194 306 E C 1.587 178.107 176.600 -0.134 0.000 1.041 306 E CA -0.114 56.237 56.400 -0.081 0.000 0.874 306 E CB 0.033 29.695 29.700 -0.062 0.000 0.914 306 E HN 0.500 nan 8.360 nan 0.000 0.498 307 L N 1.729 122.827 121.223 -0.208 0.000 2.012 307 L HA -0.121 4.221 4.340 0.003 0.000 0.210 307 L C -1.048 175.582 176.870 -0.400 0.000 1.073 307 L CA 2.123 56.744 54.840 -0.365 0.000 0.748 307 L CB -0.857 40.858 42.059 -0.574 0.000 0.891 307 L HN 0.014 nan 8.230 nan 0.000 0.431 308 P HA -0.262 nan 4.420 nan 0.000 0.215 308 P C 1.540 178.762 177.300 -0.130 0.000 1.163 308 P CA 1.696 64.666 63.100 -0.217 0.000 0.894 308 P CB -0.148 31.544 31.700 -0.014 0.000 0.791 309 Q N -0.883 118.860 119.800 -0.094 0.000 2.135 309 Q HA -0.195 4.147 4.340 0.003 0.000 0.204 309 Q C 2.021 177.979 176.000 -0.070 0.000 0.981 309 Q CA 1.894 57.660 55.803 -0.061 0.000 0.856 309 Q CB -0.552 28.158 28.738 -0.047 0.000 0.902 309 Q HN 0.125 nan 8.270 nan 0.000 0.425 310 A N 0.285 123.042 122.820 -0.105 0.000 1.969 310 A HA -0.108 4.214 4.320 0.003 0.000 0.218 310 A C 1.976 179.513 177.584 -0.079 0.000 1.169 310 A CA 0.825 52.809 52.037 -0.088 0.000 0.635 310 A CB -0.433 18.503 19.000 -0.106 0.000 0.810 310 A HN 0.385 nan 8.150 nan 0.000 0.445 311 L N -1.144 120.004 121.223 -0.125 0.000 2.156 311 L HA -0.120 4.222 4.340 0.003 0.000 0.208 311 L C 2.474 179.324 176.870 -0.032 0.000 1.095 311 L CA 1.379 56.167 54.840 -0.087 0.000 0.770 311 L CB -0.318 41.657 42.059 -0.140 0.000 0.914 311 L HN 0.249 nan 8.230 nan 0.000 0.439 312 K N -0.011 120.373 120.400 -0.027 0.000 2.025 312 K HA -0.115 4.206 4.320 0.003 0.000 0.207 312 K C 2.283 178.887 176.600 0.006 0.000 1.049 312 K CA 1.288 57.574 56.287 -0.001 0.000 0.933 312 K CB -0.039 32.461 32.500 0.000 0.000 0.714 312 K HN 0.130 nan 8.250 nan 0.000 0.438 313 R N 0.296 120.794 120.500 -0.003 0.000 2.073 313 R HA -0.092 4.249 4.340 0.003 0.000 0.234 313 R C 2.390 178.708 176.300 0.030 0.000 1.134 313 R CA 1.537 57.640 56.100 0.006 0.000 0.952 313 R CB -0.432 29.863 30.300 -0.009 0.000 0.850 313 R HN 0.198 nan 8.270 nan 0.000 0.433 314 I N 0.949 121.544 120.570 0.042 0.000 2.286 314 I HA -0.279 3.893 4.170 0.003 0.000 0.248 314 I C 1.926 178.150 176.117 0.178 0.000 1.115 314 I CA 1.248 62.608 61.300 0.101 0.000 1.392 314 I CB 0.075 38.141 38.000 0.110 0.000 1.065 314 I HN 0.172 nan 8.210 nan 0.000 0.418 315 L N 0.222 121.513 121.223 0.112 0.000 2.046 315 L HA -0.187 4.154 4.340 0.003 0.000 0.208 315 L C 2.499 179.453 176.870 0.140 0.000 1.077 315 L CA 1.299 56.215 54.840 0.128 0.000 0.747 315 L CB -0.565 41.510 42.059 0.027 0.000 0.896 315 L HN 0.199 nan 8.230 nan 0.000 0.432 316 R N 0.014 120.560 120.500 0.076 0.000 2.307 316 R HA 0.047 4.389 4.340 0.003 0.000 0.199 316 R C 1.220 177.545 176.300 0.043 0.000 1.000 316 R CA 0.738 56.868 56.100 0.050 0.000 1.023 316 R CB -0.129 30.186 30.300 0.025 0.000 0.908 316 R HN 0.502 nan 8.270 nan 0.000 0.473 317 G N 2.322 111.155 108.800 0.055 0.000 2.137 317 G HA2 -0.274 3.688 3.960 0.003 0.000 0.237 317 G HA3 -0.274 3.688 3.960 0.003 0.000 0.237 317 G C 0.232 175.132 174.900 -0.001 0.000 1.002 317 G CA 0.422 45.535 45.100 0.021 0.000 0.702 317 G HN 0.605 nan 8.290 nan 0.000 0.515 318 E N -0.601 119.600 120.200 0.002 0.000 2.496 318 E HA 0.416 4.768 4.350 0.003 0.000 0.200 318 E C 0.487 177.072 176.600 -0.026 0.000 1.016 318 E CA -0.504 55.885 56.400 -0.017 0.000 0.962 318 E CB 0.761 30.451 29.700 -0.016 0.000 1.071 318 E HN 0.423 nan 8.360 nan 0.000 0.457 319 L N 2.250 123.463 121.223 -0.016 0.000 2.287 319 L HA 0.431 4.773 4.340 0.003 0.000 0.287 319 L C -0.131 176.718 176.870 -0.036 0.000 1.022 319 L CA -0.645 54.183 54.840 -0.020 0.000 0.814 319 L CB 1.744 43.807 42.059 0.007 0.000 1.217 319 L HN 0.081 nan 8.230 nan 0.000 0.420 320 R N 2.298 122.754 120.500 -0.073 0.000 2.474 320 R HA 0.625 4.966 4.340 0.003 0.000 0.295 320 R C 0.618 176.889 176.300 -0.049 0.000 0.980 320 R CA 0.655 56.684 56.100 -0.119 0.000 0.934 320 R CB 1.545 31.672 30.300 -0.289 0.000 1.101 320 R HN 0.800 nan 8.270 nan 0.000 0.469 321 G N 2.832 111.654 108.800 0.036 0.000 2.561 321 G HA2 -0.281 3.681 3.960 0.003 0.000 0.289 321 G HA3 -0.281 3.681 3.960 0.003 0.000 0.289 321 G C -0.860 174.086 174.900 0.077 0.000 1.169 321 G CA -0.160 45.018 45.100 0.130 0.000 0.980 321 G HN 0.579 nan 8.290 nan 0.000 0.550 322 R N 0.220 120.763 120.500 0.072 0.000 2.686 322 R HA 0.685 5.026 4.340 0.003 0.000 0.283 322 R C -1.102 175.225 176.300 0.045 0.000 0.978 322 R CA -0.389 55.745 56.100 0.057 0.000 0.897 322 R CB 1.751 32.086 30.300 0.059 0.000 1.192 322 R HN 0.593 nan 8.270 nan 0.000 0.457 323 T N 1.741 116.322 114.554 0.044 0.000 2.815 323 T HA 0.317 4.669 4.350 0.003 0.000 0.289 323 T C -0.088 174.643 174.700 0.052 0.000 1.000 323 T CA -0.687 61.434 62.100 0.035 0.000 0.958 323 T CB 1.428 70.307 68.868 0.018 0.000 0.944 323 T HN 0.412 nan 8.240 nan 0.000 0.442 324 V N 1.689 121.634 119.914 0.051 0.000 2.472 324 V HA 0.819 4.940 4.120 0.003 0.000 0.290 324 V C -0.256 175.911 176.094 0.122 0.000 1.037 324 V CA -0.865 61.487 62.300 0.086 0.000 0.908 324 V CB 1.382 33.226 31.823 0.036 0.000 0.985 324 V HN 0.592 nan 8.190 nan 0.000 0.454 325 V N 4.536 124.546 119.914 0.161 0.000 2.333 325 V HA 0.499 4.620 4.120 0.003 0.000 0.274 325 V C 0.474 176.676 176.094 0.181 0.000 1.028 325 V CA -0.608 61.760 62.300 0.114 0.000 0.851 325 V CB 0.697 32.531 31.823 0.018 0.000 1.000 325 V HN 1.053 nan 8.190 nan 0.000 0.456 326 R N 4.380 124.963 120.500 0.137 0.000 2.316 326 R HA 0.429 4.771 4.340 0.003 0.000 0.314 326 R C -0.755 175.449 176.300 -0.159 0.000 1.069 326 R CA -0.325 55.726 56.100 -0.083 0.000 0.959 326 R CB 0.379 30.672 30.300 -0.012 0.000 0.987 326 R HN 0.743 nan 8.270 nan 0.000 0.446 327 L N 5.009 126.079 121.223 -0.254 0.000 2.305 327 L HA 0.462 4.804 4.340 0.003 0.000 0.281 327 L C 0.156 176.906 176.870 -0.199 0.000 1.085 327 L CA 0.920 55.657 54.840 -0.172 0.000 0.813 327 L CB 1.318 43.298 42.059 -0.132 0.000 1.157 327 L HN 1.115 nan 8.230 nan 0.000 0.436 328 A N 0.000 122.745 122.820 -0.126 0.000 2.254 328 A HA 0.000 4.322 4.320 0.003 0.000 0.244 328 A CA 0.000 51.974 52.037 -0.106 0.000 0.836 328 A CB 0.000 18.915 19.000 -0.142 0.000 0.831 328 A HN 0.000 nan 8.150 nan 0.000 0.486