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 2i6e_1_H DATA FIRST_RESID 16 DATA SEQUENCE PYRAGWIHFT NVAPILDSLE LPPGVTAITG VPTQXNAALL SGEVDIANVS DATA SEQUENCE AVEFIRHADT LAALPDFSVA VLGPVYSVNL FHTCPLPELR RVALTSQSAX DATA SEQUENCE SVALLEVLLR QKGLSPVLER AEGTAESLLA AGYDGVLRIG DDALREWYGV DATA SEQUENCE VGPLTPERTX TSLPHTGRGI TVTDLAQEWF DLTGHPFTFA VWAYRKDNPP DATA SEQUENCE PAALLQAXRE ARRRGIGHLA EVSQRHAEKL GLPERVVQHY LWNFRYHLEA DATA SEQUENCE PDRLGLREFA DLAVPGHAEL TF 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 16 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 177.325 177.300 0.042 0.000 1.155 16 P CA 0.000 63.119 63.100 0.031 0.000 0.800 16 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 17 Y N 2.626 122.893 120.300 -0.054 0.000 2.496 17 Y HA 0.338 4.888 4.550 0.000 0.000 0.334 17 Y C 0.707 176.549 175.900 -0.097 0.000 1.080 17 Y CA 0.340 58.399 58.100 -0.069 0.000 1.355 17 Y CB 0.692 39.110 38.460 -0.070 0.000 1.193 17 Y HN 0.145 nan 8.280 nan 0.000 0.523 18 R N 3.877 124.147 120.500 -0.383 0.000 2.460 18 R HA 0.792 5.132 4.340 0.000 0.000 0.303 18 R C -1.073 174.982 176.300 -0.408 0.000 0.968 18 R CA -0.769 55.145 56.100 -0.311 0.000 0.889 18 R CB 1.428 31.573 30.300 -0.259 0.000 1.123 18 R HN 0.669 nan 8.270 nan 0.000 0.455 19 A N 1.238 123.800 122.820 -0.430 0.000 2.343 19 A HA 0.710 5.030 4.320 0.000 0.000 0.316 19 A C -0.376 176.760 177.584 -0.745 0.000 1.104 19 A CA -0.814 50.816 52.037 -0.679 0.000 0.768 19 A CB 1.715 20.082 19.000 -1.055 0.000 1.213 19 A HN 0.770 nan 8.150 nan 0.000 0.456 20 G N 1.331 109.795 108.800 -0.560 0.000 2.522 20 G HA2 0.516 4.476 3.960 0.000 0.000 0.318 20 G HA3 0.516 4.476 3.960 0.000 0.000 0.318 20 G C -0.605 174.218 174.900 -0.129 0.000 1.192 20 G CA -0.434 44.470 45.100 -0.327 0.000 0.988 20 G HN 0.663 nan 8.290 nan 0.000 0.480 21 W N 2.333 123.572 121.300 -0.102 0.000 2.449 21 W HA 0.553 5.213 4.660 0.000 0.000 0.331 21 W C 0.585 176.964 176.519 -0.234 0.000 1.119 21 W CA -1.239 55.987 57.345 -0.199 0.000 1.240 21 W CB 1.830 31.091 29.460 -0.331 0.000 1.251 21 W HN 0.367 nan 8.180 nan 0.000 0.576 22 I N 0.778 121.336 120.570 -0.020 0.000 2.428 22 I HA 0.205 4.375 4.170 0.000 0.000 0.279 22 I C -0.157 175.733 176.117 -0.378 0.000 1.040 22 I CA -0.957 60.202 61.300 -0.235 0.000 1.171 22 I CB 0.537 38.410 38.000 -0.211 0.000 1.312 22 I HN 0.424 nan 8.210 nan 0.000 0.470 23 H N 6.243 125.164 119.070 -0.248 0.000 3.792 23 H HA 0.219 4.775 4.556 0.000 0.000 0.229 23 H C -0.483 174.707 175.328 -0.229 0.000 1.632 23 H CA 0.504 56.452 56.048 -0.167 0.000 1.522 23 H CB -0.383 29.351 29.762 -0.045 0.000 1.822 23 H HN 0.500 nan 8.280 nan 0.000 0.672 24 F N -0.386 119.597 119.950 0.056 0.000 2.370 24 F HA 0.029 4.556 4.527 0.000 0.000 0.319 24 F C 2.109 177.909 175.800 -0.000 0.000 1.129 24 F CA -0.530 57.491 58.000 0.035 0.000 1.109 24 F CB 0.884 39.880 39.000 -0.006 0.000 1.262 24 F HN 0.114 nan 8.300 nan 0.000 0.534 25 T N 0.148 114.833 114.554 0.217 0.000 2.833 25 T HA -0.195 4.155 4.350 0.000 0.000 0.269 25 T C 1.683 176.424 174.700 0.068 0.000 1.054 25 T CA 1.631 63.748 62.100 0.027 0.000 1.135 25 T CB -0.471 68.477 68.868 0.134 0.000 0.869 25 T HN 0.617 nan 8.240 nan 0.000 0.466 26 N N 1.150 119.932 118.700 0.137 0.000 2.443 26 N HA -0.045 4.695 4.740 0.000 0.000 0.184 26 N C 1.250 176.609 175.510 -0.253 0.000 1.037 26 N CA 0.464 53.353 53.050 -0.268 0.000 0.896 26 N CB -0.560 37.449 38.487 -0.796 0.000 0.959 26 N HN 0.297 nan 8.380 nan 0.000 0.442 27 V N -0.899 118.969 119.914 -0.077 0.000 3.483 27 V HA 0.428 4.548 4.120 0.000 0.000 0.301 27 V C 1.856 177.894 176.094 -0.093 0.000 1.389 27 V CA 0.477 62.748 62.300 -0.049 0.000 1.101 27 V CB -0.511 31.321 31.823 0.015 0.000 0.971 27 V HN 0.414 nan 8.190 nan 0.000 0.434 28 A N 1.385 124.147 122.820 -0.097 0.000 1.908 28 A HA -0.084 4.236 4.320 0.000 0.000 0.218 28 A C 0.192 177.749 177.584 -0.045 0.000 1.181 28 A CA 2.085 54.077 52.037 -0.076 0.000 0.627 28 A CB -1.646 17.179 19.000 -0.293 0.000 0.818 28 A HN 0.553 nan 8.150 nan 0.000 0.445 29 P HA -0.104 nan 4.420 nan 0.000 0.221 29 P C 1.081 178.266 177.300 -0.192 0.000 1.145 29 P CA 0.944 63.977 63.100 -0.113 0.000 0.795 29 P CB -0.019 31.589 31.700 -0.153 0.000 0.775 30 I N -2.444 117.963 120.570 -0.272 0.000 2.927 30 I HA -0.031 4.139 4.170 0.000 0.000 0.268 30 I C 1.898 177.899 176.117 -0.194 0.000 1.153 30 I CA 0.748 61.889 61.300 -0.265 0.000 1.459 30 I CB -0.133 37.652 38.000 -0.358 0.000 1.149 30 I HN -0.147 nan 8.210 nan 0.000 0.443 31 L N -0.139 120.990 121.223 -0.158 0.000 2.416 31 L HA 0.031 4.371 4.340 0.000 0.000 0.216 31 L C 1.717 178.631 176.870 0.073 0.000 1.098 31 L CA 0.342 55.122 54.840 -0.100 0.000 0.840 31 L CB -0.432 41.510 42.059 -0.195 0.000 0.981 31 L HN 0.104 nan 8.230 nan 0.000 0.462 32 D N 0.596 121.048 120.400 0.087 0.000 2.133 32 D HA -0.191 4.449 4.640 0.000 0.000 0.195 32 D C 2.049 178.387 176.300 0.063 0.000 0.997 32 D CA 1.924 55.989 54.000 0.108 0.000 0.840 32 D CB 0.065 40.947 40.800 0.136 0.000 0.947 32 D HN 0.303 nan 8.370 nan 0.000 0.452 33 S N -0.676 115.045 115.700 0.035 0.000 2.593 33 S HA 0.147 4.617 4.470 0.000 0.000 0.236 33 S C 0.373 174.986 174.600 0.022 0.000 0.991 33 S CA -0.678 57.533 58.200 0.019 0.000 0.963 33 S CB -0.120 63.079 63.200 -0.002 0.000 0.865 33 S HN 0.093 nan 8.310 nan 0.000 0.488 34 L N 3.831 125.074 121.223 0.034 0.000 2.477 34 L HA 0.293 4.633 4.340 0.000 0.000 0.272 34 L C -0.135 176.778 176.870 0.072 0.000 1.157 34 L CA 0.346 55.212 54.840 0.042 0.000 0.889 34 L CB 0.055 42.145 42.059 0.050 0.000 1.158 34 L HN 0.423 nan 8.230 nan 0.000 0.473 35 E N 5.752 125.983 120.200 0.051 0.000 2.114 35 E HA 0.390 4.740 4.350 0.000 0.000 0.266 35 E C -0.928 175.704 176.600 0.054 0.000 0.896 35 E CA -0.755 55.676 56.400 0.051 0.000 0.750 35 E CB 0.919 30.636 29.700 0.028 0.000 1.121 35 E HN 0.568 nan 8.360 nan 0.000 0.413 36 L N 4.530 125.797 121.223 0.073 0.000 2.485 36 L HA 0.202 4.542 4.340 0.000 0.000 0.275 36 L C -1.445 175.445 176.870 0.033 0.000 1.207 36 L CA -1.431 53.448 54.840 0.065 0.000 0.855 36 L CB -0.254 41.849 42.059 0.073 0.000 1.114 36 L HN 0.493 nan 8.230 nan 0.000 0.485 37 P HA 0.343 nan 4.420 nan 0.000 0.276 37 P C -2.651 174.652 177.300 0.005 0.000 1.261 37 P CA -1.644 61.459 63.100 0.004 0.000 0.800 37 P CB -0.061 31.632 31.700 -0.011 0.000 1.066 38 P HA 0.144 nan 4.420 nan 0.000 0.269 38 P C 0.963 178.264 177.300 0.001 0.000 1.215 38 P CA 1.039 64.139 63.100 0.001 0.000 0.780 38 P CB -0.116 31.583 31.700 -0.002 0.000 0.898 39 G N -0.052 108.752 108.800 0.007 0.000 2.241 39 G HA2 -0.171 3.789 3.960 0.000 0.000 0.244 39 G HA3 -0.171 3.789 3.960 0.000 0.000 0.244 39 G C -0.013 174.910 174.900 0.037 0.000 0.998 39 G CA 0.174 45.283 45.100 0.015 0.000 0.621 39 G HN 0.789 nan 8.290 nan 0.000 0.519 40 V N -0.397 119.537 119.914 0.033 0.000 2.680 40 V HA 0.978 5.098 4.120 0.000 0.000 0.309 40 V C -0.014 176.086 176.094 0.009 0.000 1.052 40 V CA 0.498 62.829 62.300 0.052 0.000 0.908 40 V CB 1.778 33.648 31.823 0.078 0.000 1.001 40 V HN 1.259 nan 8.190 nan 0.000 0.431 41 T N 1.382 115.918 114.554 -0.029 0.000 2.907 41 T HA 0.974 5.324 4.350 0.000 0.000 0.290 41 T C -0.206 174.411 174.700 -0.138 0.000 1.066 41 T CA -0.378 61.686 62.100 -0.059 0.000 1.012 41 T CB 1.863 70.697 68.868 -0.057 0.000 1.184 41 T HN 2.090 nan 8.240 nan 0.000 0.522 42 A N 0.832 123.568 122.820 -0.139 0.000 2.515 42 A HA 0.881 5.201 4.320 0.000 0.000 0.298 42 A C -0.731 176.759 177.584 -0.157 0.000 1.059 42 A CA -1.081 50.801 52.037 -0.259 0.000 0.698 42 A CB 1.135 19.956 19.000 -0.299 0.000 1.289 42 A HN 1.497 nan 8.150 nan 0.000 0.404 43 I N -1.662 118.792 120.570 -0.193 0.000 3.174 43 I HA 0.928 5.098 4.170 0.000 0.000 0.313 43 I C -0.476 175.613 176.117 -0.047 0.000 1.155 43 I CA -0.577 60.672 61.300 -0.086 0.000 0.977 43 I CB 2.067 40.013 38.000 -0.090 0.000 1.248 43 I HN 0.647 nan 8.210 nan 0.000 0.453 44 T N 0.521 115.083 114.554 0.014 0.000 2.742 44 T HA 0.948 5.298 4.350 0.000 0.000 0.282 44 T C -0.451 174.253 174.700 0.007 0.000 1.025 44 T CA -0.124 62.008 62.100 0.053 0.000 1.020 44 T CB 1.607 70.574 68.868 0.165 0.000 1.317 44 T HN 1.521 nan 8.240 nan 0.000 0.538 45 G N -0.183 108.612 108.800 -0.009 0.000 2.345 45 G HA2 0.406 4.366 3.960 0.000 0.000 0.285 45 G HA3 0.406 4.366 3.960 0.000 0.000 0.285 45 G C -0.842 174.025 174.900 -0.056 0.000 1.297 45 G CA -0.026 45.058 45.100 -0.027 0.000 0.875 45 G HN 1.481 nan 8.290 nan 0.000 0.506 46 V N -1.279 118.617 119.914 -0.030 0.000 2.785 46 V HA 0.667 4.787 4.120 0.000 0.000 0.300 46 V C -0.890 175.215 176.094 0.020 0.000 1.062 46 V CA -1.015 61.278 62.300 -0.012 0.000 1.029 46 V CB 1.281 33.116 31.823 0.020 0.000 1.024 46 V HN 0.529 nan 8.190 nan 0.000 0.477 47 P HA -0.179 nan 4.420 nan 0.000 0.217 47 P C 1.781 179.113 177.300 0.053 0.000 1.162 47 P CA 2.587 65.746 63.100 0.098 0.000 0.901 47 P CB -0.136 31.663 31.700 0.165 0.000 0.793 48 T N -0.826 113.757 114.554 0.050 0.000 2.624 48 T HA -0.227 4.123 4.350 0.000 0.000 0.268 48 T C 1.182 175.889 174.700 0.012 0.000 1.041 48 T CA 1.204 63.323 62.100 0.032 0.000 1.159 48 T CB -0.681 68.207 68.868 0.032 0.000 0.863 48 T HN 0.308 nan 8.240 nan 0.000 0.434 52 A N 1.518 124.311 122.820 -0.046 0.000 1.908 52 A HA 0.126 4.446 4.320 0.000 0.000 0.218 52 A C 2.273 179.825 177.584 -0.053 0.000 1.181 52 A CA 2.691 54.701 52.037 -0.045 0.000 0.627 52 A CB -0.798 18.187 19.000 -0.025 0.000 0.818 52 A HN 0.388 nan 8.150 nan 0.000 0.445 53 A N -0.612 122.176 122.820 -0.053 0.000 1.877 53 A HA -0.039 4.281 4.320 0.000 0.000 0.216 53 A C 2.158 179.697 177.584 -0.074 0.000 1.186 53 A CA 1.779 53.779 52.037 -0.063 0.000 0.620 53 A CB -0.654 18.305 19.000 -0.069 0.000 0.822 53 A HN 0.693 nan 8.150 nan 0.000 0.443 54 L N -0.185 120.994 121.223 -0.074 0.000 2.017 54 L HA -0.108 4.232 4.340 0.000 0.000 0.208 54 L C 2.338 179.166 176.870 -0.070 0.000 1.073 54 L CA 1.758 56.556 54.840 -0.070 0.000 0.745 54 L CB -0.515 41.512 42.059 -0.054 0.000 0.894 54 L HN 0.410 nan 8.230 nan 0.000 0.432 55 L N -0.746 120.421 121.223 -0.093 0.000 2.046 55 L HA -0.189 4.151 4.340 0.000 0.000 0.208 55 L C 2.687 179.523 176.870 -0.056 0.000 1.077 55 L CA 1.510 56.291 54.840 -0.097 0.000 0.747 55 L CB -0.855 41.114 42.059 -0.149 0.000 0.896 55 L HN 0.533 nan 8.230 nan 0.000 0.432 56 S N -0.688 114.981 115.700 -0.052 0.000 2.428 56 S HA 0.004 4.474 4.470 0.000 0.000 0.230 56 S C 1.630 176.206 174.600 -0.040 0.000 1.014 56 S CA 0.883 59.060 58.200 -0.039 0.000 0.957 56 S CB 0.219 63.397 63.200 -0.037 0.000 0.784 56 S HN 0.582 nan 8.310 nan 0.000 0.499 57 G N 0.534 109.302 108.800 -0.053 0.000 2.184 57 G HA2 -0.176 3.784 3.960 0.000 0.000 0.206 57 G HA3 -0.176 3.784 3.960 0.000 0.000 0.206 57 G C 0.630 175.483 174.900 -0.079 0.000 0.995 57 G CA 0.291 45.356 45.100 -0.059 0.000 0.651 57 G HN 0.402 nan 8.290 nan 0.000 0.511 58 E N -0.326 119.827 120.200 -0.078 0.000 2.268 58 E HA 0.165 4.515 4.350 0.000 0.000 0.195 58 E C 0.999 177.524 176.600 -0.125 0.000 0.995 58 E CA 0.951 57.299 56.400 -0.088 0.000 0.836 58 E CB 0.313 29.970 29.700 -0.072 0.000 0.763 58 E HN 0.462 nan 8.360 nan 0.000 0.491 59 V N 1.478 121.308 119.914 -0.141 0.000 2.789 59 V HA 0.114 4.234 4.120 0.000 0.000 0.311 59 V C 0.289 176.253 176.094 -0.218 0.000 1.073 59 V CA -0.613 61.569 62.300 -0.197 0.000 0.921 59 V CB 2.359 34.075 31.823 -0.178 0.000 1.009 59 V HN -0.086 nan 8.190 nan 0.000 0.426 60 D N 2.461 122.646 120.400 -0.358 0.000 2.327 60 D HA 0.270 4.910 4.640 0.000 0.000 0.205 60 D C 0.190 176.389 176.300 -0.168 0.000 0.989 60 D CA 0.978 54.734 54.000 -0.405 0.000 0.873 60 D CB 1.645 41.803 40.800 -1.072 0.000 0.955 60 D HN 0.376 nan 8.370 nan 0.000 0.515 61 I N -0.337 120.153 120.570 -0.134 0.000 2.841 61 I HA 0.508 4.678 4.170 0.000 0.000 0.298 61 I C -2.061 174.081 176.117 0.040 0.000 1.304 61 I CA -0.643 60.716 61.300 0.098 0.000 1.019 61 I CB 2.115 40.272 38.000 0.262 0.000 1.282 61 I HN -0.127 nan 8.210 nan 0.000 0.432 62 A N 4.442 127.355 122.820 0.156 0.000 2.605 62 A HA 0.461 4.781 4.320 0.000 0.000 0.294 62 A C -1.721 175.820 177.584 -0.071 0.000 1.062 62 A CA -0.793 51.314 52.037 0.118 0.000 0.682 62 A CB 1.353 20.358 19.000 0.007 0.000 1.278 62 A HN 0.696 nan 8.150 nan 0.000 0.410 63 N N 1.210 119.726 118.700 -0.307 0.000 2.439 63 N HA 0.386 5.126 4.740 0.000 0.000 0.243 63 N C -0.130 175.157 175.510 -0.371 0.000 1.088 63 N CA 0.121 52.644 53.050 -0.877 0.000 0.940 63 N CB 1.001 38.590 38.487 -1.497 0.000 1.180 63 N HN 1.051 nan 8.380 nan 0.000 0.505 64 V N -0.024 119.747 119.914 -0.237 0.000 2.975 64 V HA 0.645 4.765 4.120 0.000 0.000 0.318 64 V C 0.667 176.742 176.094 -0.031 0.000 1.077 64 V CA -1.126 61.132 62.300 -0.071 0.000 1.000 64 V CB 1.119 32.944 31.823 0.002 0.000 1.066 64 V HN 0.680 nan 8.190 nan 0.000 0.452 65 S N 2.029 117.752 115.700 0.039 0.000 2.573 65 S HA 0.407 4.877 4.470 0.000 0.000 0.277 65 S C 1.391 176.072 174.600 0.135 0.000 1.346 65 S CA 0.131 58.380 58.200 0.081 0.000 1.034 65 S CB 0.910 64.174 63.200 0.106 0.000 0.879 65 S HN 1.925 nan 8.310 nan 0.000 0.528 66 A N 2.346 125.246 122.820 0.134 0.000 1.908 66 A HA -0.030 4.290 4.320 0.000 0.000 0.218 66 A C 2.189 179.938 177.584 0.275 0.000 1.181 66 A CA 1.790 53.935 52.037 0.179 0.000 0.627 66 A CB -1.378 17.622 19.000 -0.000 0.000 0.818 66 A HN 0.915 nan 8.150 nan 0.000 0.445 67 V N 0.054 120.142 119.914 0.291 0.000 2.343 67 V HA -0.247 3.873 4.120 0.000 0.000 0.247 67 V C 2.552 178.758 176.094 0.188 0.000 1.051 67 V CA 2.379 64.847 62.300 0.280 0.000 1.036 67 V CB -0.842 31.162 31.823 0.301 0.000 0.654 67 V HN 0.728 nan 8.190 nan 0.000 0.451 68 E N 0.520 120.842 120.200 0.203 0.000 2.077 68 E HA -0.251 4.099 4.350 0.000 0.000 0.193 68 E C 1.917 178.678 176.600 0.268 0.000 0.989 68 E CA 1.711 58.243 56.400 0.220 0.000 0.800 68 E CB -0.471 29.320 29.700 0.151 0.000 0.746 68 E HN 0.531 nan 8.360 nan 0.000 0.452 69 F N 0.587 120.589 119.950 0.087 0.000 2.113 69 F HA -0.042 4.485 4.527 0.000 0.000 0.297 69 F C 1.905 177.726 175.800 0.034 0.000 1.103 69 F CA 1.491 59.522 58.000 0.052 0.000 1.248 69 F CB -0.384 38.630 39.000 0.023 0.000 0.999 69 F HN 0.058 nan 8.300 nan 0.000 0.475 70 I N 0.505 120.948 120.570 -0.211 0.000 2.226 70 I HA -0.287 3.883 4.170 0.000 0.000 0.245 70 I C 2.460 178.407 176.117 -0.283 0.000 1.100 70 I CA 1.377 62.448 61.300 -0.383 0.000 1.374 70 I CB -0.512 37.354 38.000 -0.223 0.000 1.057 70 I HN 0.069 nan 8.210 nan 0.000 0.413 71 R N -0.215 120.195 120.500 -0.149 0.000 2.237 71 R HA -0.104 4.236 4.340 0.000 0.000 0.219 71 R C 0.786 176.846 176.300 -0.399 0.000 1.080 71 R CA 0.973 56.941 56.100 -0.221 0.000 0.995 71 R CB -0.280 29.913 30.300 -0.178 0.000 0.875 71 R HN 0.497 nan 8.270 nan 0.000 0.462 72 H N -1.200 117.775 119.070 -0.158 0.000 2.512 72 H HA 0.284 4.840 4.556 0.000 0.000 0.276 72 H C 1.038 176.228 175.328 -0.230 0.000 1.126 72 H CA 0.069 56.034 56.048 -0.138 0.000 1.060 72 H CB 0.904 30.627 29.762 -0.065 0.000 1.646 72 H HN 0.138 nan 8.280 nan 0.000 0.571 73 A N 0.494 123.124 122.820 -0.318 0.000 2.178 73 A HA -0.182 4.138 4.320 0.000 0.000 0.218 73 A C 1.495 178.945 177.584 -0.223 0.000 1.157 73 A CA 1.615 53.381 52.037 -0.452 0.000 0.689 73 A CB -0.233 18.434 19.000 -0.555 0.000 0.787 73 A HN 0.557 nan 8.150 nan 0.000 0.465 74 D N -0.781 119.535 120.400 -0.141 0.000 2.162 74 D HA -0.119 4.521 4.640 0.000 0.000 0.203 74 D C 1.719 177.987 176.300 -0.054 0.000 0.967 74 D CA 1.781 55.728 54.000 -0.087 0.000 0.840 74 D CB -0.784 39.972 40.800 -0.073 0.000 0.972 74 D HN 0.453 nan 8.370 nan 0.000 0.482 75 T N -2.413 112.124 114.554 -0.028 0.000 2.990 75 T HA 0.251 4.601 4.350 0.000 0.000 0.249 75 T C 0.678 175.368 174.700 -0.017 0.000 1.039 75 T CA -0.371 61.726 62.100 -0.005 0.000 1.036 75 T CB -0.209 68.676 68.868 0.028 0.000 0.994 75 T HN 0.038 nan 8.240 nan 0.000 0.489 76 L N 1.468 122.676 121.223 -0.024 0.000 2.334 76 L HA 0.855 5.195 4.340 0.000 0.000 0.272 76 L C 0.011 176.867 176.870 -0.022 0.000 1.020 76 L CA -1.298 53.528 54.840 -0.023 0.000 0.812 76 L CB 1.701 43.815 42.059 0.092 0.000 1.264 76 L HN 0.249 nan 8.230 nan 0.000 0.439 77 A N 1.126 123.835 122.820 -0.185 0.000 2.479 77 A HA 0.970 5.290 4.320 0.000 0.000 0.296 77 A C -1.163 176.209 177.584 -0.353 0.000 1.121 77 A CA -0.420 51.487 52.037 -0.216 0.000 0.743 77 A CB 1.899 20.660 19.000 -0.398 0.000 1.323 77 A HN 0.770 nan 8.150 nan 0.000 0.415 78 A N 0.134 122.823 122.820 -0.218 0.000 2.469 78 A HA 0.729 5.049 4.320 0.000 0.000 0.299 78 A C -0.620 177.175 177.584 0.353 0.000 1.098 78 A CA -0.624 51.368 52.037 -0.075 0.000 0.737 78 A CB 0.673 19.364 19.000 -0.515 0.000 1.312 78 A HN 0.875 nan 8.150 nan 0.000 0.414 79 L N 1.860 123.345 121.223 0.437 0.000 2.456 79 L HA 0.210 4.550 4.340 0.000 0.000 0.272 79 L C -1.041 176.043 176.870 0.358 0.000 1.189 79 L CA -1.169 53.914 54.840 0.404 0.000 0.846 79 L CB 0.709 42.954 42.059 0.310 0.000 1.111 79 L HN 0.634 nan 8.230 nan 0.000 0.475 80 P HA -0.071 nan 4.420 nan 0.000 0.236 80 P C 0.161 177.439 177.300 -0.037 0.000 1.177 80 P CA 0.799 63.928 63.100 0.049 0.000 0.773 80 P CB 0.257 32.000 31.700 0.071 0.000 0.878 81 D N -1.631 118.795 120.400 0.044 0.000 2.563 81 D HA 0.102 4.742 4.640 0.000 0.000 0.237 81 D C -0.476 175.582 176.300 -0.405 0.000 1.282 81 D CA -0.514 53.403 54.000 -0.139 0.000 0.816 81 D CB -0.555 40.144 40.800 -0.169 0.000 1.066 81 D HN 0.055 nan 8.370 nan 0.000 0.501 82 F N 1.404 121.278 119.950 -0.128 0.000 2.520 82 F HA 0.544 5.071 4.527 0.000 0.000 0.322 82 F C 0.400 176.264 175.800 0.107 0.000 1.103 82 F CA -0.396 57.494 58.000 -0.182 0.000 0.926 82 F CB 2.306 41.014 39.000 -0.487 0.000 1.154 82 F HN -0.015 nan 8.300 nan 0.000 0.453 83 S N 0.890 116.791 115.700 0.334 0.000 2.595 83 S HA 0.730 5.200 4.470 0.000 0.000 0.270 83 S C -2.067 172.777 174.600 0.408 0.000 1.145 83 S CA -0.926 57.497 58.200 0.372 0.000 0.825 83 S CB 1.587 64.875 63.200 0.146 0.000 1.107 83 S HN 0.341 nan 8.310 nan 0.000 0.461 84 V N 1.282 121.359 119.914 0.271 0.000 2.340 84 V HA 0.832 4.952 4.120 0.000 0.000 0.277 84 V C 0.255 176.465 176.094 0.193 0.000 1.017 84 V CA 0.369 62.768 62.300 0.166 0.000 0.820 84 V CB 0.180 32.041 31.823 0.063 0.000 1.028 84 V HN 1.332 nan 8.190 nan 0.000 0.436 85 A N 4.302 127.221 122.820 0.164 0.000 2.532 85 A HA 1.054 5.374 4.320 0.000 0.000 0.290 85 A C -0.765 176.902 177.584 0.138 0.000 1.143 85 A CA -0.518 51.609 52.037 0.150 0.000 0.728 85 A CB 2.538 21.544 19.000 0.010 0.000 1.317 85 A HN 1.472 nan 8.150 nan 0.000 0.414 86 V N -2.238 117.732 119.914 0.093 0.000 3.216 86 V HA 0.841 4.961 4.120 0.000 0.000 0.302 86 V C -1.611 174.488 176.094 0.008 0.000 1.286 86 V CA -0.792 61.491 62.300 -0.028 0.000 1.048 86 V CB 1.598 33.374 31.823 -0.079 0.000 1.081 86 V HN 1.450 nan 8.190 nan 0.000 0.442 87 L N 2.778 123.958 121.223 -0.071 0.000 2.342 87 L HA 0.988 5.328 4.340 0.000 0.000 0.276 87 L C 0.345 177.116 176.870 -0.166 0.000 0.997 87 L CA 1.499 56.304 54.840 -0.059 0.000 0.838 87 L CB 0.661 42.660 42.059 -0.101 0.000 1.224 87 L HN 2.024 nan 8.230 nan 0.000 0.416 88 G N 4.858 113.575 108.800 -0.138 0.000 2.464 88 G HA2 -0.123 3.837 3.960 0.000 0.000 0.216 88 G HA3 -0.123 3.837 3.960 0.000 0.000 0.216 88 G C -2.974 171.857 174.900 -0.114 0.000 1.186 88 G CA -0.335 44.640 45.100 -0.209 0.000 1.010 88 G HN 0.640 nan 8.290 nan 0.000 0.585 89 P HA 0.419 nan 4.420 nan 0.000 0.274 89 P C 0.452 177.501 177.300 -0.418 0.000 1.231 89 P CA 0.510 63.367 63.100 -0.405 0.000 0.790 89 P CB 1.941 33.193 31.700 -0.747 0.000 0.951 90 V N 2.485 122.167 119.914 -0.387 0.000 3.612 90 V HA 0.012 4.132 4.120 0.000 0.000 0.268 90 V C 0.610 176.679 176.094 -0.041 0.000 1.365 90 V CA 0.373 62.543 62.300 -0.217 0.000 1.044 90 V CB -1.185 30.578 31.823 -0.099 0.000 0.820 90 V HN 0.521 nan 8.190 nan 0.000 0.444 91 Y N 0.584 120.712 120.300 -0.286 0.000 4.776 91 Y HA -0.298 4.252 4.550 0.000 0.000 0.268 91 Y C 1.665 177.383 175.900 -0.303 0.000 0.987 91 Y CA 1.354 59.164 58.100 -0.483 0.000 1.944 91 Y CB -2.200 35.904 38.460 -0.594 0.000 1.281 91 Y HN 0.563 nan 8.280 nan 0.000 0.480 92 S N -1.574 114.132 115.700 0.009 0.000 2.663 92 S HA 0.573 5.043 4.470 0.000 0.000 0.243 92 S C -0.265 174.262 174.600 -0.122 0.000 1.009 92 S CA 0.226 58.421 58.200 -0.007 0.000 0.988 92 S CB 0.593 63.865 63.200 0.122 0.000 0.896 92 S HN 0.105 nan 8.310 nan 0.000 0.502 93 V N 2.429 122.229 119.914 -0.191 0.000 2.454 93 V HA 0.443 4.563 4.120 0.000 0.000 0.267 93 V C -1.016 174.986 176.094 -0.153 0.000 0.993 93 V CA -0.724 61.449 62.300 -0.212 0.000 0.836 93 V CB 0.349 31.946 31.823 -0.377 0.000 1.055 93 V HN 0.463 nan 8.190 nan 0.000 0.452 94 N N 3.020 121.659 118.700 -0.101 0.000 2.292 94 N HA 0.779 5.519 4.740 0.000 0.000 0.303 94 N C -1.331 174.105 175.510 -0.123 0.000 1.140 94 N CA -0.875 52.059 53.050 -0.193 0.000 0.788 94 N CB 2.809 41.038 38.487 -0.430 0.000 1.361 94 N HN 0.408 nan 8.380 nan 0.000 0.489 95 L N 2.166 123.297 121.223 -0.154 0.000 2.318 95 L HA 0.530 4.870 4.340 0.000 0.000 0.277 95 L C -1.740 175.164 176.870 0.057 0.000 1.008 95 L CA -0.392 54.460 54.840 0.020 0.000 0.846 95 L CB -0.011 42.064 42.059 0.027 0.000 1.220 95 L HN 0.453 nan 8.230 nan 0.000 0.423 96 F N 5.222 125.281 119.950 0.182 0.000 2.404 96 F HA 0.535 5.062 4.527 0.000 0.000 0.345 96 F C 0.452 176.381 175.800 0.215 0.000 1.110 96 F CA -0.152 57.943 58.000 0.159 0.000 1.130 96 F CB 0.757 39.810 39.000 0.087 0.000 1.129 96 F HN 0.556 nan 8.300 nan 0.000 0.500 97 H N -0.683 118.511 119.070 0.207 0.000 2.974 97 H HA 0.242 4.798 4.556 0.000 0.000 0.366 97 H C -0.246 175.155 175.328 0.121 0.000 1.155 97 H CA -0.830 55.305 56.048 0.146 0.000 1.186 97 H CB 1.102 30.924 29.762 0.101 0.000 1.799 97 H HN 0.552 nan 8.280 nan 0.000 0.541 98 T N -0.864 113.778 114.554 0.146 0.000 3.107 98 T HA 0.222 4.572 4.350 0.000 0.000 0.249 98 T C 0.863 175.622 174.700 0.098 0.000 1.096 98 T CA 0.450 62.597 62.100 0.078 0.000 1.012 98 T CB -1.148 67.768 68.868 0.080 0.000 0.977 98 T HN 0.757 nan 8.240 nan 0.000 0.527 99 C N -1.089 118.320 119.300 0.182 0.000 2.994 99 C HA 0.821 5.281 4.460 0.000 0.000 0.304 99 C C -3.141 172.006 174.990 0.262 0.000 1.273 99 C CA -2.846 56.272 59.018 0.166 0.000 1.537 99 C CB 1.147 28.958 27.740 0.118 0.000 2.001 99 C HN 0.018 nan 8.230 nan 0.000 0.471 100 P HA 0.147 nan 4.420 nan 0.000 0.268 100 P C 1.125 178.458 177.300 0.056 0.000 1.208 100 P CA -0.017 63.168 63.100 0.142 0.000 0.777 100 P CB 0.443 32.191 31.700 0.080 0.000 0.875 101 L N 3.603 124.798 121.223 -0.047 0.000 2.021 101 L HA -0.193 4.147 4.340 0.000 0.000 0.215 101 L C -0.572 176.271 176.870 -0.046 0.000 1.074 101 L CA 2.295 57.059 54.840 -0.126 0.000 0.760 101 L CB -2.092 39.877 42.059 -0.150 0.000 0.889 101 L HN 0.457 nan 8.230 nan 0.000 0.433 102 P HA -0.175 nan 4.420 nan 0.000 0.218 102 P C 0.966 178.271 177.300 0.007 0.000 1.148 102 P CA 1.321 64.418 63.100 -0.004 0.000 0.822 102 P CB 0.015 31.716 31.700 0.002 0.000 0.784 103 E N -1.414 118.797 120.200 0.018 0.000 2.479 103 E HA 0.044 4.394 4.350 0.000 0.000 0.193 103 E C 0.124 176.745 176.600 0.036 0.000 1.049 103 E CA -0.413 56.005 56.400 0.029 0.000 0.870 103 E CB -0.193 29.530 29.700 0.039 0.000 0.944 103 E HN 0.109 nan 8.360 nan 0.000 0.492 104 L N 1.901 123.141 121.223 0.028 0.000 2.534 104 L HA -0.061 4.279 4.340 0.000 0.000 0.271 104 L C 1.022 177.919 176.870 0.044 0.000 1.178 104 L CA 0.695 55.559 54.840 0.039 0.000 0.907 104 L CB 0.324 42.386 42.059 0.005 0.000 1.164 104 L HN -0.047 nan 8.230 nan 0.000 0.482 105 R N 3.861 124.398 120.500 0.061 0.000 2.287 105 R HA 0.290 4.630 4.340 0.000 0.000 0.197 105 R C -0.196 176.149 176.300 0.076 0.000 0.900 105 R CA 0.299 56.432 56.100 0.055 0.000 1.052 105 R CB 0.337 30.662 30.300 0.042 0.000 1.117 105 R HN 0.546 nan 8.270 nan 0.000 0.568 106 R N 0.532 121.102 120.500 0.116 0.000 2.515 106 R HA 0.484 4.824 4.340 0.000 0.000 0.291 106 R C -1.251 175.221 176.300 0.287 0.000 1.046 106 R CA -0.501 55.712 56.100 0.189 0.000 0.914 106 R CB 2.813 33.206 30.300 0.155 0.000 1.191 106 R HN -0.237 nan 8.270 nan 0.000 0.435 107 V N 2.080 122.127 119.914 0.223 0.000 2.448 107 V HA 0.579 4.699 4.120 0.000 0.000 0.295 107 V C 0.033 176.105 176.094 -0.037 0.000 1.025 107 V CA -0.840 61.526 62.300 0.111 0.000 0.859 107 V CB 1.725 33.587 31.823 0.064 0.000 0.988 107 V HN 0.911 nan 8.190 nan 0.000 0.431 108 A N 6.087 128.691 122.820 -0.358 0.000 2.331 108 A HA 0.780 5.100 4.320 0.000 0.000 0.283 108 A C -0.464 176.985 177.584 -0.224 0.000 1.142 108 A CA -0.393 51.298 52.037 -0.576 0.000 0.812 108 A CB 0.312 18.607 19.000 -1.174 0.000 1.074 108 A HN 0.829 nan 8.150 nan 0.000 0.497 109 L N 3.284 124.428 121.223 -0.132 0.000 2.272 109 L HA 0.215 4.555 4.340 0.000 0.000 0.284 109 L C 1.531 178.375 176.870 -0.043 0.000 1.045 109 L CA -0.400 54.411 54.840 -0.049 0.000 0.842 109 L CB 1.060 43.113 42.059 -0.009 0.000 1.224 109 L HN 0.974 nan 8.230 nan 0.000 0.430 110 T N 0.676 115.211 114.554 -0.031 0.000 2.788 110 T HA -0.122 4.228 4.350 0.000 0.000 0.268 110 T C 0.925 175.631 174.700 0.010 0.000 1.044 110 T CA 1.554 63.644 62.100 -0.016 0.000 1.139 110 T CB 0.218 69.086 68.868 0.001 0.000 0.867 110 T HN 0.546 nan 8.240 nan 0.000 0.454 111 S N -1.023 114.690 115.700 0.022 0.000 2.704 111 S HA 0.483 4.953 4.470 0.000 0.000 0.296 111 S C -1.268 173.356 174.600 0.039 0.000 1.138 111 S CA -0.755 57.467 58.200 0.037 0.000 0.875 111 S CB 1.637 64.869 63.200 0.053 0.000 1.151 111 S HN 0.212 nan 8.310 nan 0.000 0.500 112 Q N 1.756 121.584 119.800 0.047 0.000 3.179 112 Q HA 0.319 4.659 4.340 0.000 0.000 0.328 112 Q C -0.532 175.502 176.000 0.057 0.000 1.336 112 Q CA 0.074 55.906 55.803 0.049 0.000 0.939 112 Q CB 0.356 29.123 28.738 0.047 0.000 1.658 112 Q HN 0.331 nan 8.270 nan 0.000 0.486 113 S N 0.152 115.884 115.700 0.054 0.000 2.438 113 S HA 0.735 5.205 4.470 0.000 0.000 0.316 113 S C -0.097 174.542 174.600 0.066 0.000 1.084 113 S CA -0.617 57.618 58.200 0.058 0.000 1.107 113 S CB 0.431 63.653 63.200 0.038 0.000 0.981 113 S HN 0.539 nan 8.310 nan 0.000 0.466 117 V N 3.829 123.782 119.914 0.065 0.000 2.255 117 V HA -0.087 4.033 4.120 0.000 0.000 0.247 117 V C 3.236 179.390 176.094 0.100 0.000 1.051 117 V CA 2.530 64.872 62.300 0.070 0.000 1.018 117 V CB -1.599 30.264 31.823 0.066 0.000 0.641 117 V HN 0.787 nan 8.190 nan 0.000 0.445 118 A N -0.072 122.835 122.820 0.144 0.000 1.865 118 A HA -0.233 4.087 4.320 0.000 0.000 0.217 118 A C 2.198 179.943 177.584 0.268 0.000 1.191 118 A CA 2.323 54.485 52.037 0.209 0.000 0.623 118 A CB -0.706 18.479 19.000 0.307 0.000 0.826 118 A HN 0.454 nan 8.150 nan 0.000 0.444 119 L N -0.700 120.664 121.223 0.236 0.000 2.017 119 L HA -0.133 4.207 4.340 0.000 0.000 0.208 119 L C 2.285 179.208 176.870 0.088 0.000 1.073 119 L CA 2.254 57.166 54.840 0.121 0.000 0.745 119 L CB -0.770 41.153 42.059 -0.226 0.000 0.894 119 L HN 0.382 nan 8.230 nan 0.000 0.432 120 L N -0.189 121.067 121.223 0.055 0.000 2.012 120 L HA -0.224 4.116 4.340 0.000 0.000 0.210 120 L C 2.406 179.316 176.870 0.067 0.000 1.073 120 L CA 1.940 56.806 54.840 0.044 0.000 0.748 120 L CB -0.814 41.264 42.059 0.033 0.000 0.891 120 L HN 0.436 nan 8.230 nan 0.000 0.431 121 E N -1.000 119.250 120.200 0.083 0.000 2.077 121 E HA -0.187 4.163 4.350 0.000 0.000 0.193 121 E C 2.227 178.883 176.600 0.094 0.000 0.989 121 E CA 1.421 57.867 56.400 0.077 0.000 0.800 121 E CB -0.282 29.462 29.700 0.072 0.000 0.746 121 E HN 0.427 nan 8.360 nan 0.000 0.452 122 V N 1.737 121.736 119.914 0.142 0.000 2.332 122 V HA -0.265 3.855 4.120 0.000 0.000 0.248 122 V C 2.330 178.520 176.094 0.160 0.000 1.055 122 V CA 1.555 63.960 62.300 0.175 0.000 1.038 122 V CB -0.399 31.605 31.823 0.302 0.000 0.651 122 V HN 0.243 nan 8.190 nan 0.000 0.450 123 L N -1.040 120.274 121.223 0.152 0.000 2.056 123 L HA -0.155 4.185 4.340 0.000 0.000 0.207 123 L C 2.372 179.278 176.870 0.061 0.000 1.078 123 L CA 1.357 56.265 54.840 0.114 0.000 0.749 123 L CB -0.539 41.574 42.059 0.091 0.000 0.901 123 L HN 0.283 nan 8.230 nan 0.000 0.433 124 L N -0.550 120.703 121.223 0.049 0.000 2.083 124 L HA -0.193 4.147 4.340 0.000 0.000 0.209 124 L C 2.843 179.730 176.870 0.028 0.000 1.083 124 L CA 1.271 56.128 54.840 0.028 0.000 0.752 124 L CB -0.445 41.629 42.059 0.026 0.000 0.899 124 L HN 0.221 nan 8.230 nan 0.000 0.433 125 R N -0.673 119.852 120.500 0.041 0.000 2.092 125 R HA -0.132 4.208 4.340 0.000 0.000 0.231 125 R C 2.331 178.647 176.300 0.027 0.000 1.119 125 R CA 0.838 56.958 56.100 0.034 0.000 0.970 125 R CB -0.200 30.125 30.300 0.040 0.000 0.864 125 R HN 0.346 nan 8.270 nan 0.000 0.440 126 Q N 0.860 120.681 119.800 0.034 0.000 2.181 126 Q HA -0.149 4.191 4.340 0.000 0.000 0.205 126 Q C 1.437 177.438 176.000 0.002 0.000 0.980 126 Q CA 1.488 57.302 55.803 0.018 0.000 0.862 126 Q CB 0.027 28.777 28.738 0.019 0.000 0.905 126 Q HN 0.348 nan 8.270 nan 0.000 0.429 127 K N -1.027 119.375 120.400 0.004 0.000 2.426 127 K HA 0.121 4.441 4.320 0.000 0.000 0.193 127 K C 0.890 177.489 176.600 -0.002 0.000 1.028 127 K CA 0.490 56.775 56.287 -0.005 0.000 1.047 127 K CB 0.426 32.922 32.500 -0.008 0.000 0.821 127 K HN 0.298 nan 8.250 nan 0.000 0.513 128 G N 1.787 110.589 108.800 0.004 0.000 2.153 128 G HA2 -0.261 3.699 3.960 0.000 0.000 0.252 128 G HA3 -0.261 3.699 3.960 0.000 0.000 0.252 128 G C -0.035 174.868 174.900 0.006 0.000 0.994 128 G CA 0.009 45.111 45.100 0.004 0.000 0.698 128 G HN 0.140 nan 8.290 nan 0.000 0.521 129 L N 0.313 121.540 121.223 0.006 0.000 2.360 129 L HA 0.710 5.050 4.340 0.000 0.000 0.271 129 L C 0.808 177.686 176.870 0.013 0.000 1.057 129 L CA -0.084 54.760 54.840 0.007 0.000 0.803 129 L CB 1.921 43.980 42.059 -0.000 0.000 1.207 129 L HN 0.419 nan 8.230 nan 0.000 0.445 130 S N -0.277 115.433 115.700 0.016 0.000 2.593 130 S HA 0.326 4.796 4.470 0.000 0.000 0.178 130 S C -2.007 172.609 174.600 0.027 0.000 1.114 130 S CA -0.902 57.310 58.200 0.021 0.000 1.199 130 S CB -0.134 63.078 63.200 0.020 0.000 1.564 130 S HN 0.498 nan 8.310 nan 0.000 0.407 131 P HA 0.384 nan 4.420 nan 0.000 0.274 131 P C -0.263 177.067 177.300 0.051 0.000 1.256 131 P CA -0.412 62.713 63.100 0.041 0.000 0.795 131 P CB 0.716 32.442 31.700 0.044 0.000 1.038 132 V N 1.341 121.294 119.914 0.064 0.000 2.508 132 V HA 0.035 4.155 4.120 0.000 0.000 0.281 132 V C 0.543 176.694 176.094 0.096 0.000 1.041 132 V CA -0.126 62.218 62.300 0.074 0.000 1.016 132 V CB 0.210 32.080 31.823 0.078 0.000 0.984 132 V HN 0.320 nan 8.190 nan 0.000 0.478 133 L N 5.837 127.108 121.223 0.080 0.000 2.287 133 L HA 0.528 4.868 4.340 0.000 0.000 0.287 133 L C 0.088 177.009 176.870 0.085 0.000 1.022 133 L CA 0.248 55.133 54.840 0.075 0.000 0.814 133 L CB 1.250 43.341 42.059 0.053 0.000 1.217 133 L HN 0.697 nan 8.230 nan 0.000 0.420 134 E N 3.330 123.591 120.200 0.102 0.000 2.248 134 E HA 0.465 4.815 4.350 0.000 0.000 0.267 134 E C -0.720 175.911 176.600 0.053 0.000 0.877 134 E CA -1.093 55.376 56.400 0.114 0.000 0.759 134 E CB 2.082 31.922 29.700 0.234 0.000 1.182 134 E HN 0.236 nan 8.360 nan 0.000 0.418 135 R N 1.401 121.932 120.500 0.051 0.000 2.389 135 R HA 0.652 4.992 4.340 0.000 0.000 0.295 135 R C -0.669 175.651 176.300 0.034 0.000 1.075 135 R CA 0.006 56.122 56.100 0.026 0.000 1.005 135 R CB 1.101 31.421 30.300 0.034 0.000 0.987 135 R HN 0.657 nan 8.270 nan 0.000 0.452 136 A N 2.277 125.095 122.820 -0.003 0.000 2.586 136 A HA 0.454 4.774 4.320 0.000 0.000 0.291 136 A C -1.480 176.096 177.584 -0.013 0.000 1.062 136 A CA -0.674 51.371 52.037 0.014 0.000 0.666 136 A CB 1.712 20.737 19.000 0.041 0.000 1.281 136 A HN 0.505 nan 8.150 nan 0.000 0.421 137 E N -0.528 119.677 120.200 0.009 0.000 2.299 137 E HA 0.794 5.144 4.350 0.000 0.000 0.265 137 E C 0.001 176.603 176.600 0.002 0.000 0.911 137 E CA 0.473 56.874 56.400 0.002 0.000 0.789 137 E CB 1.941 31.650 29.700 0.014 0.000 1.246 137 E HN 2.160 nan 8.360 nan 0.000 0.427 138 G N 0.491 109.285 108.800 -0.009 0.000 2.369 138 G HA2 0.271 4.231 3.960 0.000 0.000 0.293 138 G HA3 0.271 4.231 3.960 0.000 0.000 0.293 138 G C -0.546 174.331 174.900 -0.039 0.000 1.301 138 G CA -0.224 44.868 45.100 -0.013 0.000 0.913 138 G HN 0.836 nan 8.290 nan 0.000 0.540 139 T N -1.641 112.881 114.554 -0.054 0.000 2.824 139 T HA 0.676 5.026 4.350 0.000 0.000 0.277 139 T C 1.899 176.502 174.700 -0.162 0.000 0.975 139 T CA 0.874 62.912 62.100 -0.102 0.000 0.966 139 T CB 1.411 70.221 68.868 -0.097 0.000 1.054 139 T HN 2.067 nan 8.240 nan 0.000 0.533 140 A N 0.335 122.964 122.820 -0.320 0.000 1.883 140 A HA -0.092 4.228 4.320 0.000 0.000 0.217 140 A C 2.248 179.686 177.584 -0.243 0.000 1.186 140 A CA 1.816 53.583 52.037 -0.450 0.000 0.624 140 A CB -1.102 17.110 19.000 -1.313 0.000 0.822 140 A HN 0.971 nan 8.150 nan 0.000 0.444 141 E N -0.276 119.797 120.200 -0.212 0.000 2.152 141 E HA -0.072 4.278 4.350 0.000 0.000 0.192 141 E C 2.315 178.889 176.600 -0.044 0.000 0.983 141 E CA 0.951 57.289 56.400 -0.102 0.000 0.818 141 E CB -0.071 29.574 29.700 -0.093 0.000 0.758 141 E HN 0.608 nan 8.360 nan 0.000 0.467 142 S N 1.280 116.954 115.700 -0.044 0.000 2.363 142 S HA -0.172 4.298 4.470 0.000 0.000 0.218 142 S C 2.038 176.659 174.600 0.036 0.000 1.035 142 S CA 0.991 59.188 58.200 -0.005 0.000 1.043 142 S CB -0.432 62.765 63.200 -0.006 0.000 0.986 142 S HN 0.179 nan 8.310 nan 0.000 0.423 143 L N 0.707 121.955 121.223 0.042 0.000 2.081 143 L HA -0.152 4.188 4.340 0.000 0.000 0.212 143 L C 2.326 179.321 176.870 0.208 0.000 1.080 143 L CA 0.707 55.627 54.840 0.134 0.000 0.754 143 L CB -0.478 41.586 42.059 0.008 0.000 0.893 143 L HN 0.231 nan 8.230 nan 0.000 0.433 144 L N -0.323 120.966 121.223 0.111 0.000 2.201 144 L HA -0.075 4.265 4.340 0.000 0.000 0.212 144 L C 2.117 179.046 176.870 0.099 0.000 1.105 144 L CA 1.668 56.582 54.840 0.124 0.000 0.775 144 L CB -0.718 41.386 42.059 0.075 0.000 0.913 144 L HN 0.157 nan 8.230 nan 0.000 0.440 145 A N -1.817 121.044 122.820 0.069 0.000 2.507 145 A HA 0.651 4.971 4.320 0.000 0.000 0.270 145 A C 1.244 178.855 177.584 0.046 0.000 1.318 145 A CA 0.471 52.536 52.037 0.045 0.000 0.924 145 A CB -0.421 18.594 19.000 0.025 0.000 1.061 145 A HN 0.219 nan 8.150 nan 0.000 0.516 146 A N -1.480 121.386 122.820 0.076 0.000 2.616 146 A HA 0.521 4.841 4.320 0.000 0.000 0.294 146 A C 1.204 178.780 177.584 -0.013 0.000 1.091 146 A CA 0.602 52.673 52.037 0.056 0.000 0.971 146 A CB -0.575 18.487 19.000 0.104 0.000 1.222 146 A HN 1.700 nan 8.150 nan 0.000 0.521 147 G N -1.424 107.357 108.800 -0.032 0.000 2.159 147 G HA2 -0.251 3.709 3.960 0.000 0.000 0.227 147 G HA3 -0.251 3.709 3.960 0.000 0.000 0.227 147 G C -0.190 174.572 174.900 -0.231 0.000 0.986 147 G CA 0.198 45.204 45.100 -0.157 0.000 0.651 147 G HN 0.485 nan 8.290 nan 0.000 0.523 148 Y N 0.247 120.569 120.300 0.037 0.000 2.487 148 Y HA 0.539 5.089 4.550 0.000 0.000 0.337 148 Y C 1.102 177.040 175.900 0.063 0.000 1.076 148 Y CA -0.709 57.420 58.100 0.049 0.000 1.115 148 Y CB 1.397 39.889 38.460 0.053 0.000 1.235 148 Y HN -0.035 nan 8.280 nan 0.000 0.468 149 D N 0.999 121.551 120.400 0.254 0.000 2.213 149 D HA 0.116 4.756 4.640 0.000 0.000 0.205 149 D C 0.598 177.034 176.300 0.227 0.000 0.961 149 D CA 0.845 54.960 54.000 0.192 0.000 0.853 149 D CB 0.479 41.368 40.800 0.149 0.000 0.967 149 D HN 0.709 nan 8.370 nan 0.000 0.496 150 G N -0.387 108.549 108.800 0.226 0.000 2.660 150 G HA2 0.522 4.482 3.960 0.000 0.000 0.294 150 G HA3 0.522 4.482 3.960 0.000 0.000 0.294 150 G C -1.499 173.480 174.900 0.132 0.000 1.369 150 G CA -0.377 44.852 45.100 0.215 0.000 0.912 150 G HN -0.068 nan 8.290 nan 0.000 0.479 151 V N 0.884 120.896 119.914 0.162 0.000 2.686 151 V HA 0.492 4.612 4.120 0.000 0.000 0.306 151 V C -0.789 175.415 176.094 0.184 0.000 1.065 151 V CA -0.770 61.576 62.300 0.077 0.000 0.894 151 V CB 1.644 33.489 31.823 0.036 0.000 1.004 151 V HN 0.784 nan 8.190 nan 0.000 0.424 152 L N 6.120 127.398 121.223 0.091 0.000 2.276 152 L HA 0.684 5.024 4.340 0.000 0.000 0.286 152 L C -0.082 176.861 176.870 0.120 0.000 1.061 152 L CA 0.394 55.298 54.840 0.107 0.000 0.807 152 L CB 0.551 42.637 42.059 0.045 0.000 1.177 152 L HN 0.629 nan 8.230 nan 0.000 0.429 153 R N 5.742 126.352 120.500 0.182 0.000 2.686 153 R HA 0.714 5.054 4.340 0.000 0.000 0.283 153 R C -1.303 175.056 176.300 0.099 0.000 0.978 153 R CA -0.827 55.372 56.100 0.165 0.000 0.897 153 R CB 2.129 32.599 30.300 0.283 0.000 1.192 153 R HN 0.686 nan 8.270 nan 0.000 0.457 154 I N -2.147 118.449 120.570 0.043 0.000 3.074 154 I HA 0.848 5.018 4.170 0.000 0.000 0.310 154 I C 0.396 176.496 176.117 -0.027 0.000 1.153 154 I CA -0.569 60.708 61.300 -0.038 0.000 0.993 154 I CB 1.794 39.727 38.000 -0.111 0.000 1.237 154 I HN 0.811 nan 8.210 nan 0.000 0.443 155 G N 2.032 110.770 108.800 -0.103 0.000 2.660 155 G HA2 -0.169 3.791 3.960 0.000 0.000 0.215 155 G HA3 -0.169 3.791 3.960 0.000 0.000 0.215 155 G C 0.053 174.992 174.900 0.065 0.000 1.345 155 G CA 0.251 45.325 45.100 -0.043 0.000 0.877 155 G HN 0.828 nan 8.290 nan 0.000 0.549 156 D N 0.129 120.618 120.400 0.149 0.000 2.133 156 D HA -0.084 4.556 4.640 0.000 0.000 0.195 156 D C 1.927 178.281 176.300 0.089 0.000 0.997 156 D CA 1.694 55.757 54.000 0.105 0.000 0.840 156 D CB -0.230 40.656 40.800 0.144 0.000 0.947 156 D HN 0.465 nan 8.370 nan 0.000 0.452 157 D N 0.320 120.782 120.400 0.103 0.000 2.218 157 D HA -0.077 4.563 4.640 0.000 0.000 0.204 157 D C 1.936 178.310 176.300 0.123 0.000 0.976 157 D CA 0.862 54.917 54.000 0.093 0.000 0.853 157 D CB -0.103 40.741 40.800 0.073 0.000 0.939 157 D HN 0.174 nan 8.370 nan 0.000 0.481 158 A N 0.568 123.474 122.820 0.143 0.000 1.929 158 A HA -0.073 4.247 4.320 0.000 0.000 0.216 158 A C 2.116 179.875 177.584 0.291 0.000 1.176 158 A CA 0.593 52.774 52.037 0.240 0.000 0.628 158 A CB -0.500 18.599 19.000 0.166 0.000 0.816 158 A HN 0.224 nan 8.150 nan 0.000 0.444 159 L N 0.133 121.449 121.223 0.155 0.000 2.017 159 L HA -0.122 4.218 4.340 0.000 0.000 0.208 159 L C 2.448 179.529 176.870 0.351 0.000 1.073 159 L CA 1.878 56.810 54.840 0.153 0.000 0.745 159 L CB -0.526 41.425 42.059 -0.180 0.000 0.894 159 L HN 0.331 nan 8.230 nan 0.000 0.432 160 R N -0.309 120.325 120.500 0.222 0.000 2.073 160 R HA -0.148 4.192 4.340 0.000 0.000 0.234 160 R C 2.111 178.560 176.300 0.247 0.000 1.134 160 R CA 1.800 58.031 56.100 0.218 0.000 0.952 160 R CB -0.535 29.840 30.300 0.126 0.000 0.850 160 R HN 0.526 nan 8.270 nan 0.000 0.433 161 E N -0.185 120.150 120.200 0.225 0.000 2.204 161 E HA -0.212 4.138 4.350 0.000 0.000 0.194 161 E C 1.625 178.434 176.600 0.348 0.000 0.989 161 E CA 0.976 57.464 56.400 0.146 0.000 0.824 161 E CB -0.145 29.506 29.700 -0.081 0.000 0.756 161 E HN 0.420 nan 8.360 nan 0.000 0.477 162 W N 0.568 122.105 121.300 0.395 0.000 2.358 162 W HA -0.254 4.406 4.660 -0.000 0.000 0.303 162 W C 1.942 178.612 176.519 0.251 0.000 1.208 162 W CA 1.209 58.780 57.345 0.377 0.000 1.274 162 W CB -0.525 29.083 29.460 0.247 0.000 1.138 162 W HN 0.056 nan 8.180 nan 0.000 0.515 163 Y N 1.279 121.436 120.300 -0.239 0.000 2.293 163 Y HA 0.049 4.599 4.550 -0.000 0.000 0.291 163 Y C 2.456 178.155 175.900 -0.334 0.000 1.137 163 Y CA 2.104 59.834 58.100 -0.615 0.000 1.202 163 Y CB -0.792 37.529 38.460 -0.232 0.000 0.990 163 Y HN 0.006 nan 8.280 nan 0.000 0.537 164 G N -0.781 107.942 108.800 -0.129 0.000 2.422 164 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 164 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 164 G C 1.631 176.406 174.900 -0.208 0.000 1.146 164 G CA 1.304 46.312 45.100 -0.153 0.000 0.769 164 G HN 0.333 nan 8.290 nan 0.000 0.547 165 V N 0.377 120.194 119.914 -0.161 0.000 2.249 165 V HA 0.007 4.127 4.120 0.000 0.000 0.239 165 V C 1.513 177.458 176.094 -0.249 0.000 1.038 165 V CA 0.592 62.817 62.300 -0.125 0.000 1.005 165 V CB -0.345 31.506 31.823 0.047 0.000 0.646 165 V HN 0.096 nan 8.190 nan 0.000 0.455 166 V N 0.360 120.038 119.914 -0.394 0.000 2.649 166 V HA 0.674 4.794 4.120 0.000 0.000 0.292 166 V C 0.545 176.264 176.094 -0.625 0.000 1.055 166 V CA 0.691 62.726 62.300 -0.442 0.000 1.023 166 V CB -0.023 31.506 31.823 -0.489 0.000 0.992 166 V HN 0.826 nan 8.190 nan 0.000 0.480 167 G N 5.282 113.805 108.800 -0.460 0.000 2.422 167 G HA2 -0.008 3.952 3.960 0.000 0.000 0.607 167 G HA3 -0.008 3.952 3.960 0.000 0.000 0.607 167 G C -2.602 172.041 174.900 -0.428 0.000 1.270 167 G CA -0.422 44.348 45.100 -0.550 0.000 0.992 167 G HN 0.788 nan 8.290 nan 0.000 0.499 168 P HA 0.493 nan 4.420 nan 0.000 0.272 168 P C -0.533 176.694 177.300 -0.122 0.000 1.254 168 P CA -0.400 62.479 63.100 -0.369 0.000 0.795 168 P CB 0.726 32.350 31.700 -0.127 0.000 1.022 169 L N 1.332 122.626 121.223 0.118 0.000 2.265 169 L HA 0.316 4.656 4.340 0.000 0.000 0.288 169 L C 0.381 177.295 176.870 0.073 0.000 1.058 169 L CA 0.061 54.975 54.840 0.124 0.000 0.809 169 L CB 0.410 42.600 42.059 0.219 0.000 1.179 169 L HN 0.571 nan 8.230 nan 0.000 0.429 170 T N 3.148 117.722 114.554 0.034 0.000 2.882 170 T HA 0.421 4.771 4.350 0.000 0.000 0.287 170 T C -1.636 173.075 174.700 0.019 0.000 0.992 170 T CA -1.667 60.446 62.100 0.021 0.000 1.076 170 T CB 1.101 69.973 68.868 0.006 0.000 0.961 170 T HN 0.607 nan 8.240 nan 0.000 0.490 171 P HA -0.176 nan 4.420 nan 0.000 0.223 171 P C 1.024 178.326 177.300 0.003 0.000 1.140 171 P CA 1.086 64.191 63.100 0.009 0.000 0.783 171 P CB 0.247 31.951 31.700 0.006 0.000 0.759 172 E N 0.188 120.391 120.200 0.004 0.000 2.099 172 E HA 0.016 4.367 4.350 0.000 0.000 0.191 172 E C 0.989 177.590 176.600 0.002 0.000 0.962 172 E CA 0.280 56.681 56.400 0.002 0.000 0.826 172 E CB -0.339 29.362 29.700 0.002 0.000 0.788 172 E HN 0.261 nan 8.360 nan 0.000 0.461 173 R N 1.159 121.664 120.500 0.007 0.000 2.457 173 R HA 0.318 4.658 4.340 0.000 0.000 0.284 173 R C 0.495 176.801 176.300 0.010 0.000 1.024 173 R CA -0.055 56.052 56.100 0.011 0.000 1.025 173 R CB 1.303 31.613 30.300 0.017 0.000 1.063 173 R HN 0.106 nan 8.270 nan 0.000 0.493 177 S N 0.785 116.552 115.700 0.112 0.000 2.603 177 S HA 0.457 4.927 4.470 0.000 0.000 0.232 177 S C 0.406 175.068 174.600 0.103 0.000 1.016 177 S CA -0.492 57.766 58.200 0.098 0.000 0.976 177 S CB 0.315 63.550 63.200 0.059 0.000 0.921 177 S HN 0.489 nan 8.310 nan 0.000 0.516 178 L N 3.953 125.253 121.223 0.128 0.000 2.426 178 L HA 0.286 4.626 4.340 0.000 0.000 0.271 178 L C -1.709 175.199 176.870 0.063 0.000 1.169 178 L CA -1.688 53.204 54.840 0.088 0.000 0.836 178 L CB 0.166 42.304 42.059 0.132 0.000 1.112 178 L HN 0.064 nan 8.230 nan 0.000 0.465 179 P HA 0.039 nan 4.420 nan 0.000 0.274 179 P C -0.525 176.797 177.300 0.037 0.000 1.260 179 P CA -0.147 63.014 63.100 0.101 0.000 0.793 179 P CB 0.690 32.422 31.700 0.053 0.000 1.048 180 H N -2.593 116.526 119.070 0.080 0.000 2.652 180 H HA 0.267 4.823 4.556 0.000 0.000 0.274 180 H C -0.021 175.332 175.328 0.042 0.000 1.021 180 H CA 0.395 56.502 56.048 0.097 0.000 1.187 180 H CB 0.238 30.052 29.762 0.086 0.000 1.505 180 H HN 0.288 nan 8.280 nan 0.000 0.530 181 T N -0.037 114.579 114.554 0.103 0.000 2.893 181 T HA 0.661 5.011 4.350 0.000 0.000 0.293 181 T C 0.087 174.786 174.700 -0.003 0.000 1.027 181 T CA -0.671 61.450 62.100 0.035 0.000 0.988 181 T CB 2.085 70.971 68.868 0.030 0.000 1.043 181 T HN 0.336 nan 8.240 nan 0.000 0.461 182 G N 0.985 109.774 108.800 -0.018 0.000 2.731 182 G HA2 0.528 4.488 3.960 0.000 0.000 0.298 182 G HA3 0.528 4.488 3.960 0.000 0.000 0.298 182 G C -0.438 174.445 174.900 -0.028 0.000 1.424 182 G CA -0.967 44.109 45.100 -0.041 0.000 1.029 182 G HN 0.680 nan 8.290 nan 0.000 0.518 183 R N 0.557 121.039 120.500 -0.031 0.000 3.405 183 R HA -0.270 4.070 4.340 0.000 0.000 0.258 183 R C 1.556 177.850 176.300 -0.010 0.000 1.030 183 R CA 1.257 57.343 56.100 -0.023 0.000 0.691 183 R CB -1.424 28.858 30.300 -0.029 0.000 1.093 183 R HN 2.263 nan 8.270 nan 0.000 0.448 184 G N -0.630 108.165 108.800 -0.008 0.000 2.212 184 G HA2 -0.334 3.626 3.960 0.000 0.000 0.266 184 G HA3 -0.334 3.626 3.960 0.000 0.000 0.266 184 G C 0.324 175.219 174.900 -0.008 0.000 0.978 184 G CA 0.463 45.562 45.100 -0.003 0.000 0.632 184 G HN 0.445 nan 8.290 nan 0.000 0.537 185 I N 1.603 122.170 120.570 -0.005 0.000 2.385 185 I HA 0.455 4.625 4.170 0.000 0.000 0.294 185 I C 0.184 176.271 176.117 -0.049 0.000 0.988 185 I CA -0.506 60.791 61.300 -0.005 0.000 1.265 185 I CB 1.809 39.851 38.000 0.071 0.000 1.388 185 I HN -0.025 nan 8.210 nan 0.000 0.480 186 T N 5.395 119.820 114.554 -0.215 0.000 2.823 186 T HA 0.432 4.782 4.350 0.000 0.000 0.279 186 T C -0.260 174.284 174.700 -0.260 0.000 0.998 186 T CA -0.463 61.466 62.100 -0.285 0.000 0.994 186 T CB 1.835 70.396 68.868 -0.512 0.000 0.960 186 T HN 0.219 nan 8.240 nan 0.000 0.448 187 V N 3.888 123.765 119.914 -0.061 0.000 2.311 187 V HA 0.346 4.466 4.120 0.000 0.000 0.275 187 V C 0.362 176.470 176.094 0.023 0.000 1.022 187 V CA -0.717 61.501 62.300 -0.135 0.000 0.830 187 V CB 1.146 32.924 31.823 -0.076 0.000 1.012 187 V HN 0.946 nan 8.190 nan 0.000 0.452 188 T N 4.070 118.657 114.554 0.055 0.000 2.744 188 T HA 0.179 4.529 4.350 0.000 0.000 0.291 188 T C -0.133 174.545 174.700 -0.038 0.000 0.957 188 T CA -0.143 62.010 62.100 0.088 0.000 1.002 188 T CB 0.666 69.606 68.868 0.120 0.000 0.919 188 T HN 0.706 nan 8.240 nan 0.000 0.468 189 D N 3.588 123.962 120.400 -0.043 0.000 2.325 189 D HA 0.119 4.759 4.640 0.000 0.000 0.251 189 D C 1.183 177.441 176.300 -0.070 0.000 1.196 189 D CA -0.260 53.666 54.000 -0.125 0.000 0.866 189 D CB 0.925 41.602 40.800 -0.206 0.000 1.101 189 D HN 0.470 nan 8.370 nan 0.000 0.476 190 L N 3.403 124.579 121.223 -0.079 0.000 2.201 190 L HA -0.142 4.198 4.340 0.000 0.000 0.212 190 L C 2.461 179.308 176.870 -0.040 0.000 1.105 190 L CA 0.864 55.669 54.840 -0.058 0.000 0.775 190 L CB -0.305 41.700 42.059 -0.091 0.000 0.913 190 L HN 0.433 nan 8.230 nan 0.000 0.440 191 A N -0.326 122.492 122.820 -0.003 0.000 1.929 191 A HA -0.232 4.088 4.320 0.000 0.000 0.216 191 A C 2.231 179.905 177.584 0.150 0.000 1.176 191 A CA 1.440 53.516 52.037 0.065 0.000 0.628 191 A CB -0.362 18.736 19.000 0.162 0.000 0.816 191 A HN 0.347 nan 8.150 nan 0.000 0.444 192 Q N 0.129 119.971 119.800 0.069 0.000 2.079 192 Q HA -0.157 4.183 4.340 0.000 0.000 0.200 192 Q C 1.860 177.961 176.000 0.167 0.000 0.974 192 Q CA 1.910 57.785 55.803 0.121 0.000 0.840 192 Q CB -0.268 28.494 28.738 0.040 0.000 0.898 192 Q HN 0.614 nan 8.270 nan 0.000 0.430 193 E N -0.363 119.899 120.200 0.103 0.000 2.058 193 E HA -0.215 4.135 4.350 0.000 0.000 0.194 193 E C 1.662 178.334 176.600 0.120 0.000 0.997 193 E CA 1.117 57.565 56.400 0.079 0.000 0.801 193 E CB -0.777 28.955 29.700 0.053 0.000 0.746 193 E HN 0.596 nan 8.360 nan 0.000 0.450 194 W N 0.716 122.000 121.300 -0.028 0.000 2.342 194 W HA -0.252 4.408 4.660 -0.000 0.000 0.297 194 W C 1.959 178.508 176.519 0.051 0.000 1.213 194 W CA 1.116 58.463 57.345 0.003 0.000 1.251 194 W CB -0.412 29.030 29.460 -0.029 0.000 1.136 194 W HN 0.045 nan 8.180 nan 0.000 0.526 195 F N 2.478 122.465 119.950 0.060 0.000 2.113 195 F HA -0.192 4.335 4.527 0.000 0.000 0.297 195 F C 2.050 177.763 175.800 -0.146 0.000 1.103 195 F CA 2.295 60.261 58.000 -0.055 0.000 1.248 195 F CB -0.970 38.044 39.000 0.022 0.000 0.999 195 F HN -0.278 nan 8.300 nan 0.000 0.475 196 D N 0.542 120.755 120.400 -0.311 0.000 2.182 196 D HA -0.187 4.453 4.640 0.000 0.000 0.201 196 D C 2.211 178.265 176.300 -0.411 0.000 0.986 196 D CA 1.466 55.233 54.000 -0.388 0.000 0.847 196 D CB -0.452 40.266 40.800 -0.136 0.000 0.942 196 D HN 0.365 nan 8.370 nan 0.000 0.467 197 L N 0.113 121.113 121.223 -0.372 0.000 2.162 197 L HA -0.016 4.324 4.340 0.000 0.000 0.205 197 L C 2.101 178.648 176.870 -0.539 0.000 1.086 197 L CA 1.805 56.415 54.840 -0.382 0.000 0.778 197 L CB -0.367 41.511 42.059 -0.301 0.000 0.928 197 L HN 0.102 nan 8.230 nan 0.000 0.446 198 T N -5.571 108.531 114.554 -0.753 0.000 2.955 198 T HA 0.330 4.680 4.350 0.000 0.000 0.251 198 T C 1.437 175.583 174.700 -0.924 0.000 1.002 198 T CA 0.394 61.980 62.100 -0.856 0.000 0.970 198 T CB 0.202 68.413 68.868 -1.094 0.000 1.091 198 T HN 0.508 nan 8.240 nan 0.000 0.495 199 G N 1.239 109.565 108.800 -0.791 0.000 2.155 199 G HA2 -0.220 3.740 3.960 0.000 0.000 0.257 199 G HA3 -0.220 3.740 3.960 0.000 0.000 0.257 199 G C -0.090 174.853 174.900 0.071 0.000 0.983 199 G CA 0.587 45.323 45.100 -0.607 0.000 0.676 199 G HN 0.854 nan 8.290 nan 0.000 0.528 200 H N -0.409 118.712 119.070 0.086 0.000 2.797 200 H HA 0.524 5.080 4.556 0.000 0.000 0.362 200 H C -2.482 173.066 175.328 0.367 0.000 1.183 200 H CA -2.581 53.587 56.048 0.201 0.000 1.197 200 H CB 2.036 31.872 29.762 0.125 0.000 1.835 200 H HN 0.119 nan 8.280 nan 0.000 0.567 201 P HA 0.043 nan 4.420 nan 0.000 0.274 201 P C -1.327 176.219 177.300 0.409 0.000 1.256 201 P CA -0.095 63.197 63.100 0.320 0.000 0.795 201 P CB 0.703 32.480 31.700 0.128 0.000 1.038 202 F N -0.048 119.904 119.950 0.003 0.000 2.529 202 F HA 0.386 4.913 4.527 -0.000 0.000 0.320 202 F C -0.544 174.950 175.800 -0.509 0.000 1.118 202 F CA -0.224 57.500 58.000 -0.460 0.000 0.915 202 F CB 1.339 39.767 39.000 -0.953 0.000 1.161 202 F HN 0.034 nan 8.300 nan 0.000 0.445 203 T N 7.383 121.374 114.554 -0.937 0.000 2.733 203 T HA 0.234 4.584 4.350 0.000 0.000 0.294 203 T C 0.641 174.963 174.700 -0.630 0.000 0.956 203 T CA 0.021 61.810 62.100 -0.519 0.000 0.987 203 T CB 0.428 69.098 68.868 -0.330 0.000 0.920 203 T HN 0.485 nan 8.240 nan 0.000 0.470 204 F N 1.847 121.766 119.950 -0.050 0.000 2.387 204 F HA 0.484 5.011 4.527 -0.000 0.000 0.294 204 F C 1.456 177.227 175.800 -0.050 0.000 1.093 204 F CA -0.017 57.989 58.000 0.010 0.000 1.420 204 F CB 0.246 39.272 39.000 0.043 0.000 1.086 204 F HN 0.597 nan 8.300 nan 0.000 0.531 205 A N -0.629 122.256 122.820 0.109 0.000 2.609 205 A HA 0.756 5.076 4.320 0.000 0.000 0.291 205 A C -1.058 176.527 177.584 0.001 0.000 1.096 205 A CA -0.221 51.820 52.037 0.007 0.000 0.684 205 A CB 1.174 20.125 19.000 -0.082 0.000 1.282 205 A HN 0.093 nan 8.150 nan 0.000 0.412 206 V N -3.990 115.876 119.914 -0.079 0.000 3.103 206 V HA 0.745 4.865 4.120 0.000 0.000 0.311 206 V C -1.319 174.730 176.094 -0.075 0.000 1.322 206 V CA -1.085 61.241 62.300 0.043 0.000 1.063 206 V CB 1.700 33.458 31.823 -0.109 0.000 1.090 206 V HN 0.949 nan 8.190 nan 0.000 0.462 207 W N 1.218 122.522 121.300 0.006 0.000 2.296 207 W HA 0.803 5.463 4.660 0.000 0.000 0.316 207 W C 0.003 176.582 176.519 0.099 0.000 1.022 207 W CA -0.062 57.328 57.345 0.075 0.000 1.324 207 W CB 1.752 31.244 29.460 0.054 0.000 1.227 207 W HN 1.038 nan 8.180 nan 0.000 0.409 208 A N 4.836 127.757 122.820 0.168 0.000 2.311 208 A HA 0.908 5.228 4.320 0.000 0.000 0.334 208 A C -1.576 176.170 177.584 0.270 0.000 1.139 208 A CA -0.357 51.758 52.037 0.129 0.000 0.830 208 A CB 1.444 20.499 19.000 0.092 0.000 1.234 208 A HN 0.610 nan 8.150 nan 0.000 0.483 209 Y N -1.588 118.793 120.300 0.136 0.000 2.656 209 Y HA 0.653 5.203 4.550 0.000 0.000 0.334 209 Y C -0.441 175.523 175.900 0.107 0.000 1.179 209 Y CA -1.368 56.800 58.100 0.114 0.000 1.050 209 Y CB 0.839 39.397 38.460 0.163 0.000 1.308 209 Y HN 0.644 nan 8.280 nan 0.000 0.456 210 R N 2.252 122.859 120.500 0.179 0.000 2.449 210 R HA 0.129 4.469 4.340 0.000 0.000 0.296 210 R C 0.639 177.028 176.300 0.148 0.000 1.047 210 R CA -0.128 56.031 56.100 0.098 0.000 1.018 210 R CB 0.679 31.035 30.300 0.095 0.000 0.962 210 R HN 0.814 nan 8.270 nan 0.000 0.428 211 K N 1.639 122.056 120.400 0.029 0.000 2.144 211 K HA -0.229 4.091 4.320 0.000 0.000 0.209 211 K C 0.758 177.450 176.600 0.153 0.000 1.047 211 K CA 2.170 58.496 56.287 0.066 0.000 0.927 211 K CB -0.062 32.449 32.500 0.018 0.000 0.716 211 K HN 0.662 nan 8.250 nan 0.000 0.454 212 D N -1.038 119.438 120.400 0.128 0.000 2.395 212 D HA -0.014 4.626 4.640 0.000 0.000 0.226 212 D C -0.198 176.187 176.300 0.141 0.000 1.146 212 D CA -0.080 53.990 54.000 0.116 0.000 0.830 212 D CB -0.059 40.786 40.800 0.075 0.000 0.958 212 D HN -0.024 nan 8.370 nan 0.000 0.501 213 N N 0.248 119.079 118.700 0.218 0.000 2.673 213 N HA 0.252 4.992 4.740 0.000 0.000 0.265 213 N C -2.936 172.753 175.510 0.298 0.000 1.709 213 N CA -1.449 51.740 53.050 0.233 0.000 0.792 213 N CB 0.761 39.364 38.487 0.193 0.000 1.286 213 N HN -0.143 nan 8.380 nan 0.000 0.506 214 P HA 0.190 nan 4.420 nan 0.000 0.269 214 P C -2.594 174.543 177.300 -0.272 0.000 1.217 214 P CA -0.609 62.411 63.100 -0.132 0.000 0.783 214 P CB 0.245 31.921 31.700 -0.040 0.000 0.898 215 P HA 0.239 nan 4.420 nan 0.000 0.277 215 P C -2.282 174.643 177.300 -0.625 0.000 1.240 215 P CA -1.523 61.104 63.100 -0.788 0.000 0.798 215 P CB -0.693 30.717 31.700 -0.483 0.000 0.979 216 P HA 0.083 nan 4.420 nan 0.000 0.275 216 P C 0.336 177.484 177.300 -0.253 0.000 1.227 216 P CA -0.127 62.742 63.100 -0.385 0.000 0.781 216 P CB 0.883 32.373 31.700 -0.350 0.000 0.906 217 A N 3.736 126.456 122.820 -0.167 0.000 1.958 217 A HA -0.222 4.098 4.320 0.000 0.000 0.221 217 A C 2.221 179.746 177.584 -0.098 0.000 1.178 217 A CA 2.374 54.344 52.037 -0.113 0.000 0.642 217 A CB -1.530 17.425 19.000 -0.075 0.000 0.816 217 A HN 0.623 nan 8.150 nan 0.000 0.453 218 A N -1.063 121.698 122.820 -0.098 0.000 2.019 218 A HA 0.024 4.344 4.320 0.000 0.000 0.219 218 A C 2.076 179.617 177.584 -0.071 0.000 1.164 218 A CA 1.656 53.651 52.037 -0.071 0.000 0.644 218 A CB -0.428 18.535 19.000 -0.061 0.000 0.805 218 A HN 0.705 nan 8.150 nan 0.000 0.449 219 L N -0.458 120.702 121.223 -0.105 0.000 2.131 219 L HA 0.049 4.389 4.340 0.000 0.000 0.206 219 L C 2.167 178.970 176.870 -0.111 0.000 1.087 219 L CA 1.313 56.102 54.840 -0.085 0.000 0.767 219 L CB -0.361 41.639 42.059 -0.100 0.000 0.917 219 L HN 0.377 nan 8.230 nan 0.000 0.441 220 L N -0.843 120.300 121.223 -0.133 0.000 2.017 220 L HA -0.226 4.114 4.340 0.000 0.000 0.208 220 L C 2.617 179.448 176.870 -0.065 0.000 1.073 220 L CA 1.764 56.523 54.840 -0.135 0.000 0.745 220 L CB -0.779 41.227 42.059 -0.088 0.000 0.894 220 L HN 0.425 nan 8.230 nan 0.000 0.432 221 Q N 0.459 120.233 119.800 -0.043 0.000 2.124 221 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 221 Q C 1.298 177.289 176.000 -0.016 0.000 0.977 221 Q CA 1.084 56.877 55.803 -0.016 0.000 0.850 221 Q CB 0.080 28.807 28.738 -0.019 0.000 0.901 221 Q HN 0.512 nan 8.270 nan 0.000 0.429 225 E N 1.510 121.719 120.200 0.014 0.000 2.072 225 E HA -0.047 4.303 4.350 0.000 0.000 0.191 225 E C 1.822 178.424 176.600 0.003 0.000 0.985 225 E CA 1.505 57.910 56.400 0.008 0.000 0.801 225 E CB 0.021 29.723 29.700 0.005 0.000 0.750 225 E HN 0.355 nan 8.360 nan 0.000 0.452 226 A N 1.562 124.376 122.820 -0.011 0.000 1.933 226 A HA -0.189 4.131 4.320 0.000 0.000 0.218 226 A C 2.195 179.757 177.584 -0.036 0.000 1.175 226 A CA 1.598 53.621 52.037 -0.023 0.000 0.628 226 A CB -0.459 18.514 19.000 -0.044 0.000 0.814 226 A HN 0.110 nan 8.150 nan 0.000 0.444 227 R N -0.347 120.118 120.500 -0.060 0.000 2.075 227 R HA -0.094 4.246 4.340 0.000 0.000 0.232 227 R C 2.355 178.634 176.300 -0.035 0.000 1.126 227 R CA 1.326 57.358 56.100 -0.112 0.000 0.963 227 R CB -0.244 29.936 30.300 -0.200 0.000 0.858 227 R HN 0.517 nan 8.270 nan 0.000 0.435 228 R N 0.015 120.515 120.500 0.001 0.000 2.091 228 R HA -0.127 4.213 4.340 0.000 0.000 0.238 228 R C 2.466 178.822 176.300 0.093 0.000 1.136 228 R CA 1.680 57.807 56.100 0.045 0.000 0.959 228 R CB -0.337 29.989 30.300 0.042 0.000 0.856 228 R HN 0.287 nan 8.270 nan 0.000 0.437 229 R N -0.038 120.521 120.500 0.097 0.000 2.070 229 R HA -0.079 4.261 4.340 0.000 0.000 0.233 229 R C 2.510 178.965 176.300 0.257 0.000 1.137 229 R CA 1.422 57.628 56.100 0.178 0.000 0.945 229 R CB -0.660 29.671 30.300 0.051 0.000 0.845 229 R HN 0.342 nan 8.270 nan 0.000 0.430 230 G N 1.518 110.387 108.800 0.116 0.000 2.480 230 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 230 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 230 G C 1.475 176.458 174.900 0.138 0.000 1.200 230 G CA 0.756 45.920 45.100 0.107 0.000 0.782 230 G HN 0.175 nan 8.290 nan 0.000 0.554 231 I N 1.366 121.998 120.570 0.103 0.000 2.335 231 I HA -0.128 4.042 4.170 0.000 0.000 0.251 231 I C 2.861 179.038 176.117 0.100 0.000 1.129 231 I CA 0.994 62.375 61.300 0.134 0.000 1.402 231 I CB -0.242 37.837 38.000 0.131 0.000 1.069 231 I HN 0.286 nan 8.210 nan 0.000 0.424 232 G N -1.019 107.813 108.800 0.055 0.000 2.744 232 G HA2 -0.118 3.842 3.960 0.000 0.000 0.211 232 G HA3 -0.118 3.842 3.960 0.000 0.000 0.211 232 G C 0.255 174.813 174.900 -0.571 0.000 1.143 232 G CA 0.215 45.201 45.100 -0.190 0.000 0.788 232 G HN 0.498 nan 8.290 nan 0.000 0.534 233 H N -0.840 118.271 119.070 0.068 0.000 2.716 233 H HA 0.302 4.858 4.556 0.000 0.000 0.230 233 H C 0.917 176.293 175.328 0.079 0.000 1.401 233 H CA -0.765 55.320 56.048 0.061 0.000 1.168 233 H CB 0.681 30.471 29.762 0.047 0.000 1.935 233 H HN -0.024 nan 8.280 nan 0.000 0.538 234 L N 0.573 121.880 121.223 0.140 0.000 2.079 234 L HA -0.138 4.202 4.340 0.000 0.000 0.210 234 L C 2.391 179.345 176.870 0.140 0.000 1.081 234 L CA 1.977 56.913 54.840 0.159 0.000 0.752 234 L CB -0.805 41.358 42.059 0.174 0.000 0.896 234 L HN 0.613 nan 8.230 nan 0.000 0.433 235 A N -1.036 121.846 122.820 0.104 0.000 1.877 235 A HA -0.272 4.048 4.320 0.000 0.000 0.216 235 A C 2.357 180.000 177.584 0.099 0.000 1.186 235 A CA 1.845 53.934 52.037 0.086 0.000 0.620 235 A CB -0.582 18.452 19.000 0.056 0.000 0.822 235 A HN 0.498 nan 8.150 nan 0.000 0.443 236 E N -0.308 119.963 120.200 0.119 0.000 2.051 236 E HA -0.141 4.209 4.350 0.000 0.000 0.192 236 E C 1.915 178.582 176.600 0.111 0.000 0.991 236 E CA 1.554 58.016 56.400 0.104 0.000 0.799 236 E CB -0.148 29.621 29.700 0.115 0.000 0.748 236 E HN 0.319 nan 8.360 nan 0.000 0.449 237 V N 0.595 120.600 119.914 0.153 0.000 2.295 237 V HA -0.265 3.855 4.120 0.000 0.000 0.246 237 V C 2.411 178.658 176.094 0.254 0.000 1.049 237 V CA 1.972 64.394 62.300 0.203 0.000 1.024 237 V CB -0.603 31.344 31.823 0.206 0.000 0.648 237 V HN 0.249 nan 8.190 nan 0.000 0.447 238 S N -0.438 115.384 115.700 0.204 0.000 2.348 238 S HA -0.311 4.159 4.470 0.000 0.000 0.221 238 S C 2.023 176.713 174.600 0.150 0.000 1.033 238 S CA 1.896 60.215 58.200 0.198 0.000 1.010 238 S CB -0.447 62.848 63.200 0.158 0.000 0.891 238 S HN 0.629 nan 8.310 nan 0.000 0.442 239 Q N 2.118 121.977 119.800 0.097 0.000 2.096 239 Q HA -0.176 4.164 4.340 0.000 0.000 0.208 239 Q C 2.077 178.094 176.000 0.028 0.000 0.993 239 Q CA 2.034 57.870 55.803 0.054 0.000 0.862 239 Q CB -0.501 28.261 28.738 0.039 0.000 0.915 239 Q HN 0.533 nan 8.270 nan 0.000 0.416 240 R N -1.383 119.118 120.500 0.001 0.000 2.091 240 R HA -0.192 4.148 4.340 0.000 0.000 0.238 240 R C 2.075 178.259 176.300 -0.193 0.000 1.136 240 R CA 1.825 57.856 56.100 -0.116 0.000 0.959 240 R CB -0.338 29.854 30.300 -0.180 0.000 0.856 240 R HN 0.516 nan 8.270 nan 0.000 0.437 241 H N -0.682 118.419 119.070 0.052 0.000 2.482 241 H HA 0.123 4.679 4.556 0.000 0.000 0.286 241 H C 1.960 177.316 175.328 0.047 0.000 1.017 241 H CA 0.950 57.033 56.048 0.059 0.000 1.322 241 H CB 0.098 29.916 29.762 0.094 0.000 1.426 241 H HN 0.395 nan 8.280 nan 0.000 0.546 242 A N 1.446 124.346 122.820 0.133 0.000 1.883 242 A HA -0.192 4.128 4.320 0.000 0.000 0.217 242 A C 2.336 179.944 177.584 0.039 0.000 1.186 242 A CA 1.628 53.707 52.037 0.070 0.000 0.624 242 A CB -0.346 18.681 19.000 0.046 0.000 0.822 242 A HN 0.299 nan 8.150 nan 0.000 0.444 243 E N 0.207 120.420 120.200 0.023 0.000 2.085 243 E HA -0.226 4.124 4.350 0.000 0.000 0.194 243 E C 1.992 178.598 176.600 0.010 0.000 0.994 243 E CA 1.636 58.040 56.400 0.007 0.000 0.801 243 E CB -0.188 29.506 29.700 -0.011 0.000 0.743 243 E HN 0.660 nan 8.360 nan 0.000 0.453 244 K N -0.041 120.366 120.400 0.012 0.000 2.097 244 K HA -0.065 4.255 4.320 0.000 0.000 0.206 244 K C 2.231 178.858 176.600 0.046 0.000 1.049 244 K CA 0.949 57.251 56.287 0.024 0.000 0.933 244 K CB -0.074 32.447 32.500 0.034 0.000 0.717 244 K HN 0.176 nan 8.250 nan 0.000 0.442 245 L N -0.268 120.991 121.223 0.061 0.000 2.554 245 L HA 0.100 4.440 4.340 0.000 0.000 0.226 245 L C 0.980 177.874 176.870 0.041 0.000 1.137 245 L CA 0.291 55.165 54.840 0.057 0.000 0.863 245 L CB -0.212 41.883 42.059 0.059 0.000 0.985 245 L HN 0.381 nan 8.230 nan 0.000 0.451 246 G N 1.152 109.971 108.800 0.032 0.000 2.246 246 G HA2 -0.268 3.692 3.960 0.000 0.000 0.273 246 G HA3 -0.268 3.692 3.960 0.000 0.000 0.273 246 G C -0.118 174.796 174.900 0.024 0.000 1.055 246 G CA 0.129 45.246 45.100 0.029 0.000 0.851 246 G HN 0.252 nan 8.290 nan 0.000 0.500 247 L N -0.839 120.381 121.223 -0.006 0.000 2.323 247 L HA 0.573 4.913 4.340 0.000 0.000 0.265 247 L C -2.070 174.747 176.870 -0.088 0.000 1.012 247 L CA -2.656 52.136 54.840 -0.080 0.000 0.820 247 L CB 2.078 44.064 42.059 -0.122 0.000 1.334 247 L HN -0.139 nan 8.230 nan 0.000 0.427 248 P HA 0.013 nan 4.420 nan 0.000 0.271 248 P C 0.278 177.540 177.300 -0.063 0.000 1.218 248 P CA -0.196 62.848 63.100 -0.092 0.000 0.780 248 P CB 0.701 32.332 31.700 -0.115 0.000 0.901 249 E N 3.707 123.898 120.200 -0.014 0.000 2.118 249 E HA -0.235 4.115 4.350 0.000 0.000 0.195 249 E C 1.601 178.216 176.600 0.025 0.000 0.992 249 E CA 1.498 57.908 56.400 0.017 0.000 0.804 249 E CB 0.048 29.763 29.700 0.025 0.000 0.741 249 E HN 0.443 nan 8.360 nan 0.000 0.458 250 R N -0.207 120.298 120.500 0.008 0.000 2.189 250 R HA -0.018 4.322 4.340 0.000 0.000 0.223 250 R C 2.297 178.621 176.300 0.039 0.000 1.092 250 R CA 1.178 57.292 56.100 0.024 0.000 0.989 250 R CB -0.542 29.763 30.300 0.009 0.000 0.876 250 R HN -0.022 nan 8.270 nan 0.000 0.457 251 V N 1.181 121.083 119.914 -0.019 0.000 2.323 251 V HA -0.167 3.953 4.120 0.000 0.000 0.244 251 V C 2.406 178.527 176.094 0.044 0.000 1.041 251 V CA 1.408 63.692 62.300 -0.027 0.000 1.025 251 V CB -0.064 31.622 31.823 -0.229 0.000 0.656 251 V HN 0.165 nan 8.190 nan 0.000 0.451 252 V N -0.327 119.620 119.914 0.054 0.000 2.427 252 V HA -0.293 3.827 4.120 0.000 0.000 0.248 252 V C 2.381 178.612 176.094 0.228 0.000 1.051 252 V CA 2.180 64.575 62.300 0.157 0.000 1.048 252 V CB -0.566 31.347 31.823 0.150 0.000 0.666 252 V HN 0.603 nan 8.190 nan 0.000 0.456 253 Q N -0.293 119.608 119.800 0.168 0.000 2.050 253 Q HA -0.294 4.046 4.340 0.000 0.000 0.202 253 Q C 2.313 178.443 176.000 0.218 0.000 0.980 253 Q CA 2.323 58.233 55.803 0.179 0.000 0.840 253 Q CB -0.194 28.615 28.738 0.119 0.000 0.898 253 Q HN 0.804 nan 8.270 nan 0.000 0.424 254 H N -0.753 118.378 119.070 0.103 0.000 2.389 254 H HA -0.177 4.379 4.556 0.000 0.000 0.299 254 H C 1.656 177.041 175.328 0.096 0.000 1.081 254 H CA 1.932 58.043 56.048 0.106 0.000 1.345 254 H CB -0.448 29.316 29.762 0.004 0.000 1.393 254 H HN 0.416 nan 8.280 nan 0.000 0.520 255 Y N 0.681 120.875 120.300 -0.177 0.000 2.081 255 Y HA -0.239 4.311 4.550 -0.000 0.000 0.280 255 Y C 2.152 178.010 175.900 -0.069 0.000 1.163 255 Y CA 2.066 60.024 58.100 -0.238 0.000 1.135 255 Y CB -0.577 37.839 38.460 -0.073 0.000 0.970 255 Y HN 0.246 nan 8.280 nan 0.000 0.498 256 L N -1.019 120.277 121.223 0.122 0.000 2.109 256 L HA -0.214 4.126 4.340 0.000 0.000 0.207 256 L C 2.545 179.515 176.870 0.167 0.000 1.086 256 L CA 1.230 56.203 54.840 0.221 0.000 0.760 256 L CB -0.887 41.346 42.059 0.290 0.000 0.910 256 L HN 0.538 nan 8.230 nan 0.000 0.437 257 W N 1.618 122.884 121.300 -0.056 0.000 2.421 257 W HA -0.201 4.459 4.660 0.000 0.000 0.270 257 W C 1.899 178.291 176.519 -0.213 0.000 1.233 257 W CA 1.211 58.510 57.345 -0.076 0.000 1.226 257 W CB -0.246 29.186 29.460 -0.046 0.000 1.121 257 W HN 0.312 nan 8.180 nan 0.000 0.579 258 N N 0.086 118.502 118.700 -0.474 0.000 2.396 258 N HA -0.129 4.611 4.740 0.000 0.000 0.180 258 N C -0.217 174.849 175.510 -0.741 0.000 1.028 258 N CA 0.436 53.079 53.050 -0.679 0.000 0.893 258 N CB -0.341 37.727 38.487 -0.697 0.000 0.967 258 N HN -0.146 nan 8.380 nan 0.000 0.440 259 F N 1.477 121.102 119.950 -0.542 0.000 2.429 259 F HA 0.250 4.777 4.527 0.000 0.000 0.348 259 F C 0.800 176.126 175.800 -0.791 0.000 1.109 259 F CA -0.132 57.451 58.000 -0.696 0.000 1.232 259 F CB 0.696 39.120 39.000 -0.961 0.000 1.157 259 F HN -0.278 nan 8.300 nan 0.000 0.564 260 R N 3.055 123.320 120.500 -0.391 0.000 2.265 260 R HA 0.247 4.587 4.340 0.000 0.000 0.328 260 R C -0.838 175.315 176.300 -0.244 0.000 0.969 260 R CA -0.425 55.505 56.100 -0.284 0.000 0.832 260 R CB 0.725 30.931 30.300 -0.157 0.000 1.139 260 R HN 0.648 nan 8.270 nan 0.000 0.457 261 Y N -0.065 120.265 120.300 0.050 0.000 2.467 261 Y HA 0.142 4.692 4.550 -0.000 0.000 0.250 261 Y C 0.829 176.554 175.900 -0.292 0.000 1.155 261 Y CA -0.017 58.033 58.100 -0.083 0.000 1.249 261 Y CB 0.465 38.811 38.460 -0.189 0.000 1.146 261 Y HN 0.615 nan 8.280 nan 0.000 0.524 262 H N -0.518 118.497 119.070 -0.092 0.000 2.520 262 H HA 0.211 4.767 4.556 0.000 0.000 0.284 262 H C 0.596 175.828 175.328 -0.160 0.000 1.037 262 H CA -0.416 55.514 56.048 -0.197 0.000 1.168 262 H CB 0.063 29.711 29.762 -0.190 0.000 1.497 262 H HN 0.035 nan 8.280 nan 0.000 0.547 263 L N 1.660 122.869 121.223 -0.023 0.000 3.954 263 L HA -0.289 4.051 4.340 0.000 0.000 0.462 263 L C -0.164 176.644 176.870 -0.103 0.000 1.195 263 L CA 0.436 55.238 54.840 -0.063 0.000 0.739 263 L CB -0.945 41.067 42.059 -0.078 0.000 1.599 263 L HN 0.380 nan 8.230 nan 0.000 0.838 264 E N 0.080 120.237 120.200 -0.070 0.000 2.405 264 E HA 0.448 4.798 4.350 0.000 0.000 0.253 264 E C 1.462 178.005 176.600 -0.095 0.000 1.257 264 E CA 0.007 56.357 56.400 -0.083 0.000 0.960 264 E CB 0.393 30.049 29.700 -0.073 0.000 1.077 264 E HN 0.458 nan 8.360 nan 0.000 0.512 265 A N 1.498 124.265 122.820 -0.088 0.000 1.884 265 A HA -0.172 4.148 4.320 0.000 0.000 0.219 265 A C -0.513 177.024 177.584 -0.077 0.000 1.197 265 A CA 1.890 53.878 52.037 -0.080 0.000 0.637 265 A CB -1.760 17.200 19.000 -0.067 0.000 0.827 265 A HN 0.466 nan 8.150 nan 0.000 0.450 266 P HA -0.126 nan 4.420 nan 0.000 0.216 266 P C 0.578 177.848 177.300 -0.049 0.000 1.150 266 P CA 1.457 64.512 63.100 -0.075 0.000 0.837 266 P CB -0.124 31.542 31.700 -0.055 0.000 0.786 267 D N -0.962 119.408 120.400 -0.050 0.000 2.178 267 D HA -0.091 4.549 4.640 0.000 0.000 0.202 267 D C 1.939 178.207 176.300 -0.053 0.000 0.974 267 D CA 0.839 54.809 54.000 -0.049 0.000 0.841 267 D CB -0.297 40.468 40.800 -0.057 0.000 0.953 267 D HN 0.241 nan 8.370 nan 0.000 0.478 268 R N 0.396 120.862 120.500 -0.057 0.000 2.115 268 R HA -0.031 4.309 4.340 0.000 0.000 0.226 268 R C 2.342 178.653 176.300 0.018 0.000 1.100 268 R CA 0.220 56.304 56.100 -0.027 0.000 0.980 268 R CB -0.714 29.545 30.300 -0.070 0.000 0.875 268 R HN 0.188 nan 8.270 nan 0.000 0.445 269 L N 1.132 122.350 121.223 -0.008 0.000 2.017 269 L HA 0.007 4.347 4.340 0.000 0.000 0.208 269 L C 2.179 179.111 176.870 0.104 0.000 1.073 269 L CA 2.178 57.022 54.840 0.005 0.000 0.745 269 L CB -1.130 40.850 42.059 -0.130 0.000 0.894 269 L HN 0.182 nan 8.230 nan 0.000 0.432 270 G N -0.423 108.448 108.800 0.119 0.000 2.418 270 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 270 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 270 G C 1.592 176.544 174.900 0.086 0.000 1.158 270 G CA 0.955 46.216 45.100 0.268 0.000 0.771 270 G HN 0.424 nan 8.290 nan 0.000 0.545 271 L N 0.490 121.675 121.223 -0.063 0.000 2.046 271 L HA 0.048 4.388 4.340 0.000 0.000 0.208 271 L C 2.854 179.754 176.870 0.050 0.000 1.077 271 L CA 1.708 56.488 54.840 -0.099 0.000 0.747 271 L CB -0.429 41.618 42.059 -0.019 0.000 0.896 271 L HN 0.117 nan 8.230 nan 0.000 0.432 272 R N -0.547 120.013 120.500 0.101 0.000 2.075 272 R HA -0.114 4.226 4.340 0.000 0.000 0.232 272 R C 2.128 178.523 176.300 0.160 0.000 1.126 272 R CA 1.553 57.720 56.100 0.111 0.000 0.963 272 R CB -0.323 30.061 30.300 0.140 0.000 0.858 272 R HN 0.546 nan 8.270 nan 0.000 0.435 273 E N 0.131 120.483 120.200 0.253 0.000 2.058 273 E HA -0.231 4.119 4.350 0.000 0.000 0.194 273 E C 1.763 178.616 176.600 0.422 0.000 0.997 273 E CA 1.322 57.927 56.400 0.341 0.000 0.801 273 E CB -0.254 29.712 29.700 0.444 0.000 0.746 273 E HN 0.213 nan 8.360 nan 0.000 0.450 274 F N 1.767 121.894 119.950 0.295 0.000 2.134 274 F HA -0.178 4.349 4.527 0.000 0.000 0.299 274 F C 2.237 178.054 175.800 0.029 0.000 1.097 274 F CA 1.338 59.404 58.000 0.110 0.000 1.264 274 F CB -0.487 38.273 39.000 -0.401 0.000 1.001 274 F HN -0.061 nan 8.300 nan 0.000 0.479 275 A N 0.310 123.017 122.820 -0.188 0.000 1.892 275 A HA -0.242 4.078 4.320 0.000 0.000 0.218 275 A C 2.000 179.469 177.584 -0.191 0.000 1.188 275 A CA 2.178 53.964 52.037 -0.418 0.000 0.631 275 A CB -1.153 17.455 19.000 -0.654 0.000 0.822 275 A HN 0.469 nan 8.150 nan 0.000 0.447 276 D N -0.163 120.267 120.400 0.049 0.000 2.144 276 D HA -0.098 4.542 4.640 0.000 0.000 0.199 276 D C 1.933 178.254 176.300 0.034 0.000 0.984 276 D CA 0.968 55.050 54.000 0.136 0.000 0.834 276 D CB -0.320 40.568 40.800 0.146 0.000 0.955 276 D HN 0.460 nan 8.370 nan 0.000 0.465 277 L N 0.206 121.433 121.223 0.007 0.000 2.072 277 L HA -0.030 4.310 4.340 0.000 0.000 0.205 277 L C 2.294 179.104 176.870 -0.100 0.000 1.079 277 L CA 1.045 55.889 54.840 0.008 0.000 0.752 277 L CB -0.181 41.964 42.059 0.143 0.000 0.906 277 L HN -0.015 nan 8.230 nan 0.000 0.436 278 A N -1.286 121.330 122.820 -0.339 0.000 2.081 278 A HA 0.142 4.462 4.320 0.000 0.000 0.214 278 A C 1.022 178.458 177.584 -0.247 0.000 1.158 278 A CA 0.479 52.284 52.037 -0.387 0.000 0.724 278 A CB 0.332 18.779 19.000 -0.922 0.000 0.826 278 A HN 0.185 nan 8.150 nan 0.000 0.463 279 V N 2.170 121.964 119.914 -0.200 0.000 2.570 279 V HA 0.190 4.310 4.120 0.000 0.000 0.271 279 V C -2.779 173.334 176.094 0.032 0.000 1.005 279 V CA -1.477 60.774 62.300 -0.083 0.000 1.111 279 V CB 0.905 32.664 31.823 -0.107 0.000 1.259 279 V HN 0.275 nan 8.190 nan 0.000 0.571 280 P HA 0.089 nan 4.420 nan 0.000 0.261 280 P C 1.021 178.290 177.300 -0.052 0.000 1.183 280 P CA 1.757 64.852 63.100 -0.009 0.000 0.761 280 P CB 0.836 32.523 31.700 -0.022 0.000 0.785 281 G N 2.097 110.816 108.800 -0.135 0.000 2.143 281 G HA2 -0.193 3.767 3.960 0.000 0.000 0.249 281 G HA3 -0.193 3.767 3.960 0.000 0.000 0.249 281 G C 0.429 175.202 174.900 -0.212 0.000 0.981 281 G CA 0.182 45.173 45.100 -0.182 0.000 0.665 281 G HN 1.002 nan 8.290 nan 0.000 0.528 282 H N -0.013 118.999 119.070 -0.097 0.000 2.948 282 H HA 0.545 5.101 4.556 0.000 0.000 0.351 282 H C 0.865 176.120 175.328 -0.121 0.000 1.079 282 H CA 0.023 55.995 56.048 -0.126 0.000 1.407 282 H CB 0.525 30.199 29.762 -0.147 0.000 1.373 282 H HN 0.843 nan 8.280 nan 0.000 0.605 283 A N 2.526 125.332 122.820 -0.024 0.000 2.492 283 A HA -0.022 4.298 4.320 0.000 0.000 0.236 283 A C 0.648 178.239 177.584 0.012 0.000 1.078 283 A CA -0.025 51.975 52.037 -0.061 0.000 0.773 283 A CB -0.159 18.786 19.000 -0.091 0.000 1.023 283 A HN 0.917 nan 8.150 nan 0.000 0.504 284 E N 0.692 120.876 120.200 -0.026 0.000 2.376 284 E HA 0.220 4.570 4.350 0.000 0.000 0.266 284 E C -0.853 175.719 176.600 -0.046 0.000 1.009 284 E CA -0.183 56.225 56.400 0.012 0.000 0.902 284 E CB 0.164 29.860 29.700 -0.006 0.000 0.972 284 E HN 0.494 nan 8.360 nan 0.000 0.439 285 L N 5.141 126.350 121.223 -0.024 0.000 2.361 285 L HA 0.197 4.537 4.340 0.000 0.000 0.278 285 L C 0.538 177.238 176.870 -0.283 0.000 1.113 285 L CA -0.299 54.444 54.840 -0.163 0.000 0.849 285 L CB 0.379 42.443 42.059 0.008 0.000 1.155 285 L HN 0.635 nan 8.230 nan 0.000 0.452 286 T N -0.671 113.633 114.554 -0.418 0.000 2.924 286 T HA 0.776 5.126 4.350 0.000 0.000 0.291 286 T C -0.496 173.727 174.700 -0.794 0.000 1.045 286 T CA -0.646 61.188 62.100 -0.443 0.000 1.015 286 T CB 1.877 70.661 68.868 -0.140 0.000 1.103 286 T HN 0.185 nan 8.240 nan 0.000 0.496 287 F N 0.000 120.034 119.950 0.140 0.000 2.286 287 F HA 0.000 4.527 4.527 0.000 0.000 0.279 287 F CA 0.000 58.080 58.000 0.133 0.000 1.383 287 F CB 0.000 39.067 39.000 0.111 0.000 1.145 287 F HN 0.000 nan 8.300 nan 0.000 0.574