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 2x5k_1_R DATA FIRST_RESID 0 DATA SEQUENCE TVRVAINGFG RIGRNVVRAL YERAEITVVA INELAXDAAG MAHLLKYDTS DATA SEQUENCE HGRFAWEVRQ ERDQLFVGDD AIRVLHERSL QSLPWRELGV DVVLDCTGVY DATA SEQUENCE GSREHGEAHI AAGAKKVLFS HPSNLDATVV YGVNQDQLRA EHRIVSNASA DATA SEQUENCE TTNSIIPVIK LLDDAYGIES GTVTTIHSAM HXXXVIDAYX HPDLRRTRAA DATA SEQUENCE SQSIIPVDTK LAAGITRFFP QFNDRFEAIA VRVPTINVTA IDLSVTVKKP DATA SEQUENCE VKANEVNLLL QKAAQGAFHG IVDYTELPLV SVDFNHDPHS AIVDGTQTRV DATA SEQUENCE SGAHLIKTLV WCDNEWGFAN RMLDTTLAMA TVAF 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.656 174.700 -0.073 0.000 1.109 0 T CA 0.000 62.054 62.100 -0.076 0.000 1.349 0 T CB 0.000 68.822 68.868 -0.077 0.000 0.612 1 V N 2.034 121.899 119.914 -0.081 0.000 2.470 1 V HA 0.367 4.488 4.120 0.003 0.000 0.276 1 V C 0.790 176.827 176.094 -0.095 0.000 1.040 1 V CA -0.339 61.915 62.300 -0.077 0.000 1.008 1 V CB 0.269 32.040 31.823 -0.086 0.000 0.990 1 V HN 0.735 nan 8.190 nan 0.000 0.477 2 R N 3.755 124.202 120.500 -0.088 0.000 2.202 2 R HA 0.560 4.902 4.340 0.003 0.000 0.334 2 R C -0.427 175.780 176.300 -0.155 0.000 1.036 2 R CA -0.290 55.747 56.100 -0.105 0.000 0.878 2 R CB 1.435 31.688 30.300 -0.078 0.000 1.067 2 R HN 0.707 nan 8.270 nan 0.000 0.457 3 V N -0.420 119.386 119.914 -0.179 0.000 2.960 3 V HA 0.967 5.089 4.120 0.003 0.000 0.315 3 V C -0.602 175.320 176.094 -0.287 0.000 1.087 3 V CA -0.944 61.209 62.300 -0.246 0.000 0.982 3 V CB 2.017 33.705 31.823 -0.225 0.000 1.039 3 V HN 0.769 nan 8.190 nan 0.000 0.437 4 A N 3.637 126.199 122.820 -0.430 0.000 2.401 4 A HA 0.931 5.253 4.320 0.003 0.000 0.310 4 A C -0.874 176.477 177.584 -0.388 0.000 1.075 4 A CA -0.811 50.929 52.037 -0.494 0.000 0.746 4 A CB 1.445 19.801 19.000 -1.074 0.000 1.277 4 A HN 0.957 nan 8.150 nan 0.000 0.425 5 I N 1.596 122.047 120.570 -0.199 0.000 2.406 5 I HA 0.282 4.454 4.170 0.003 0.000 0.290 5 I C -0.457 175.708 176.117 0.079 0.000 0.999 5 I CA -0.553 60.710 61.300 -0.061 0.000 1.124 5 I CB 2.033 40.060 38.000 0.045 0.000 1.289 5 I HN 0.679 nan 8.210 nan 0.000 0.441 6 N N 4.614 123.394 118.700 0.134 0.000 2.476 6 N HA 0.643 5.385 4.740 0.003 0.000 0.257 6 N C -0.465 175.218 175.510 0.289 0.000 0.970 6 N CA 0.127 53.352 53.050 0.292 0.000 0.938 6 N CB 1.376 40.122 38.487 0.432 0.000 1.144 6 N HN 0.854 nan 8.380 nan 0.000 0.500 7 G N 2.763 111.739 108.800 0.293 0.000 3.409 7 G HA2 -0.179 3.783 3.960 0.003 0.000 0.686 7 G HA3 -0.179 3.783 3.960 0.003 0.000 0.686 7 G C -0.664 174.442 174.900 0.343 0.000 1.017 7 G CA -0.714 44.557 45.100 0.286 0.000 0.854 7 G HN 0.576 nan 8.290 nan 0.000 0.508 8 F N 3.302 123.318 119.950 0.110 0.000 2.963 8 F HA 0.463 4.992 4.527 0.003 0.000 0.321 8 F C 1.514 177.363 175.800 0.082 0.000 1.234 8 F CA -0.065 57.988 58.000 0.088 0.000 1.296 8 F CB 0.107 39.159 39.000 0.087 0.000 0.981 8 F HN 0.792 nan 8.300 nan 0.000 0.507 9 G N 0.559 109.402 108.800 0.071 0.000 2.485 9 G HA2 0.060 4.022 3.960 0.003 0.000 0.260 9 G HA3 0.060 4.022 3.960 0.003 0.000 0.260 9 G C 1.048 175.892 174.900 -0.092 0.000 1.459 9 G CA -0.413 44.685 45.100 -0.005 0.000 1.060 9 G HN 0.309 nan 8.290 nan 0.000 0.546 10 R N -1.105 119.372 120.500 -0.039 0.000 2.080 10 R HA -0.077 4.265 4.340 0.003 0.000 0.236 10 R C 2.600 178.886 176.300 -0.024 0.000 1.137 10 R CA 1.492 57.570 56.100 -0.036 0.000 0.943 10 R CB -0.486 29.823 30.300 0.016 0.000 0.846 10 R HN 0.481 nan 8.270 nan 0.000 0.431 11 I N -0.127 120.464 120.570 0.035 0.000 2.202 11 I HA -0.170 4.002 4.170 0.003 0.000 0.242 11 I C 2.604 178.731 176.117 0.018 0.000 1.091 11 I CA 1.479 62.827 61.300 0.080 0.000 1.368 11 I CB -0.762 37.345 38.000 0.179 0.000 1.058 11 I HN 0.328 nan 8.210 nan 0.000 0.410 12 G N 0.791 109.599 108.800 0.014 0.000 2.442 12 G HA2 -0.224 3.738 3.960 0.003 0.000 0.219 12 G HA3 -0.224 3.738 3.960 0.003 0.000 0.219 12 G C 1.825 176.644 174.900 -0.134 0.000 1.141 12 G CA 0.465 45.596 45.100 0.051 0.000 0.763 12 G HN 0.307 nan 8.290 nan 0.000 0.554 13 R N 0.023 120.222 120.500 -0.502 0.000 2.092 13 R HA -0.004 4.338 4.340 0.003 0.000 0.231 13 R C 2.345 178.517 176.300 -0.214 0.000 1.119 13 R CA 0.962 56.676 56.100 -0.643 0.000 0.970 13 R CB -0.300 29.571 30.300 -0.715 0.000 0.864 13 R HN 0.243 nan 8.270 nan 0.000 0.440 14 N N 0.517 119.164 118.700 -0.089 0.000 2.166 14 N HA -0.117 4.625 4.740 0.003 0.000 0.186 14 N C 1.848 177.333 175.510 -0.042 0.000 1.019 14 N CA 1.035 54.115 53.050 0.050 0.000 0.856 14 N CB -0.074 38.504 38.487 0.152 0.000 0.993 14 N HN 0.012 nan 8.380 nan 0.000 0.426 15 V N 0.853 120.718 119.914 -0.081 0.000 2.407 15 V HA -0.167 3.955 4.120 0.003 0.000 0.248 15 V C 2.425 178.469 176.094 -0.083 0.000 1.055 15 V CA 1.096 63.318 62.300 -0.131 0.000 1.049 15 V CB -0.387 31.373 31.823 -0.104 0.000 0.662 15 V HN 0.058 nan 8.190 nan 0.000 0.455 16 V N -0.217 119.705 119.914 0.013 0.000 2.307 16 V HA -0.226 3.896 4.120 0.003 0.000 0.245 16 V C 2.583 178.725 176.094 0.079 0.000 1.045 16 V CA 1.965 64.318 62.300 0.089 0.000 1.024 16 V CB -0.744 31.212 31.823 0.221 0.000 0.651 16 V HN 0.468 nan 8.190 nan 0.000 0.449 17 R N 0.334 120.798 120.500 -0.060 0.000 2.080 17 R HA -0.152 4.190 4.340 0.003 0.000 0.236 17 R C 2.479 178.949 176.300 0.282 0.000 1.137 17 R CA 1.602 57.687 56.100 -0.025 0.000 0.943 17 R CB -0.784 29.520 30.300 0.006 0.000 0.846 17 R HN 0.517 nan 8.270 nan 0.000 0.431 18 A N 1.492 124.335 122.820 0.040 0.000 1.940 18 A HA -0.188 4.134 4.320 0.003 0.000 0.219 18 A C 2.126 179.603 177.584 -0.179 0.000 1.176 18 A CA 1.223 53.083 52.037 -0.295 0.000 0.631 18 A CB -0.521 17.984 19.000 -0.825 0.000 0.814 18 A HN 0.256 nan 8.150 nan 0.000 0.446 19 L N -1.399 119.720 121.223 -0.174 0.000 1.989 19 L HA -0.185 4.157 4.340 0.003 0.000 0.211 19 L C 2.322 178.969 176.870 -0.371 0.000 1.071 19 L CA 2.164 56.829 54.840 -0.291 0.000 0.749 19 L CB -0.897 40.953 42.059 -0.347 0.000 0.890 19 L HN 0.478 nan 8.230 nan 0.000 0.431 20 Y N 0.097 120.250 120.300 -0.245 0.000 2.220 20 Y HA -0.102 4.450 4.550 0.003 0.000 0.291 20 Y C 2.226 177.894 175.900 -0.387 0.000 1.129 20 Y CA 1.409 59.172 58.100 -0.560 0.000 1.161 20 Y CB -0.311 37.414 38.460 -1.225 0.000 0.997 20 Y HN 0.298 nan 8.280 nan 0.000 0.522 21 E N 0.054 120.315 120.200 0.102 0.000 2.438 21 E HA -0.036 4.316 4.350 0.003 0.000 0.192 21 E C 0.933 177.696 176.600 0.271 0.000 1.110 21 E CA 0.327 56.959 56.400 0.386 0.000 0.893 21 E CB 0.122 30.213 29.700 0.653 0.000 0.990 21 E HN 0.196 nan 8.360 nan 0.000 0.490 22 R N -2.037 118.287 120.500 -0.294 0.000 1.837 22 R HA -0.097 4.245 4.340 0.003 0.000 0.350 22 R C 1.095 177.287 176.300 -0.180 0.000 0.201 22 R CA 1.056 56.951 56.100 -0.341 0.000 1.435 22 R CB -1.766 28.249 30.300 -0.475 0.000 1.783 22 R HN 0.114 nan 8.270 nan 0.000 0.187 23 A N 0.476 123.223 122.820 -0.121 0.000 2.019 23 A HA -0.019 4.303 4.320 0.003 0.000 0.219 23 A C 1.526 179.059 177.584 -0.084 0.000 1.164 23 A CA 1.749 53.741 52.037 -0.075 0.000 0.644 23 A CB -0.237 18.734 19.000 -0.049 0.000 0.805 23 A HN 0.540 nan 8.150 nan 0.000 0.449 24 E N -1.813 118.322 120.200 -0.108 0.000 2.508 24 E HA 0.382 4.734 4.350 0.003 0.000 0.217 24 E C -0.323 176.206 176.600 -0.118 0.000 0.896 24 E CA 0.018 56.355 56.400 -0.104 0.000 1.118 24 E CB 0.797 30.436 29.700 -0.101 0.000 1.133 24 E HN 0.550 nan 8.360 nan 0.000 0.526 25 I N 0.422 120.904 120.570 -0.147 0.000 2.608 25 I HA 0.344 4.516 4.170 0.003 0.000 0.295 25 I C -0.690 175.323 176.117 -0.174 0.000 1.049 25 I CA -0.628 60.576 61.300 -0.160 0.000 1.063 25 I CB 2.505 40.393 38.000 -0.186 0.000 1.248 25 I HN -0.218 nan 8.210 nan 0.000 0.424 26 T N 4.692 119.160 114.554 -0.143 0.000 2.841 26 T HA 0.391 4.743 4.350 0.003 0.000 0.285 26 T C -0.412 174.218 174.700 -0.118 0.000 0.991 26 T CA -0.421 61.605 62.100 -0.123 0.000 0.966 26 T CB 1.765 70.586 68.868 -0.078 0.000 0.962 26 T HN 0.143 nan 8.240 nan 0.000 0.438 27 V N 4.315 124.168 119.914 -0.102 0.000 2.461 27 V HA 0.207 4.329 4.120 0.003 0.000 0.275 27 V C 0.836 176.889 176.094 -0.069 0.000 1.047 27 V CA -0.007 62.240 62.300 -0.089 0.000 0.955 27 V CB 1.462 33.254 31.823 -0.052 0.000 0.988 27 V HN 0.802 nan 8.190 nan 0.000 0.471 28 V N 3.823 123.682 119.914 -0.092 0.000 3.570 28 V HA 0.585 4.707 4.120 0.003 0.000 0.257 28 V C 0.576 176.631 176.094 -0.065 0.000 1.272 28 V CA 1.086 63.343 62.300 -0.071 0.000 1.079 28 V CB 0.881 32.660 31.823 -0.073 0.000 0.829 28 V HN 0.948 nan 8.190 nan 0.000 0.454 29 A N -0.191 122.582 122.820 -0.079 0.000 2.605 29 A HA 0.792 5.114 4.320 0.003 0.000 0.294 29 A C -1.602 175.948 177.584 -0.058 0.000 1.062 29 A CA -0.360 51.657 52.037 -0.032 0.000 0.682 29 A CB 1.492 20.575 19.000 0.138 0.000 1.278 29 A HN 0.107 nan 8.150 nan 0.000 0.410 30 I N 1.214 121.738 120.570 -0.078 0.000 2.533 30 I HA 0.370 4.542 4.170 0.003 0.000 0.290 30 I C -0.592 175.506 176.117 -0.031 0.000 1.056 30 I CA -0.611 60.622 61.300 -0.112 0.000 1.057 30 I CB 2.500 40.241 38.000 -0.432 0.000 1.240 30 I HN 0.703 nan 8.210 nan 0.000 0.423 31 N N 4.168 122.932 118.700 0.106 0.000 2.372 31 N HA 0.584 5.326 4.740 0.003 0.000 0.291 31 N C -1.253 174.345 175.510 0.147 0.000 1.024 31 N CA -0.195 52.919 53.050 0.108 0.000 0.873 31 N CB 1.344 39.944 38.487 0.187 0.000 1.206 31 N HN 0.571 nan 8.380 nan 0.000 0.486 32 E N 2.612 122.905 120.200 0.155 0.000 2.378 32 E HA 0.265 4.617 4.350 0.003 0.000 0.283 32 E C -1.665 175.099 176.600 0.273 0.000 0.979 32 E CA -0.432 56.103 56.400 0.225 0.000 0.795 32 E CB 0.789 30.642 29.700 0.254 0.000 1.221 32 E HN 0.503 nan 8.360 nan 0.000 0.428 33 L N 3.082 124.422 121.223 0.196 0.000 2.536 33 L HA 0.756 5.098 4.340 0.003 0.000 0.242 33 L C 0.005 176.926 176.870 0.084 0.000 1.280 33 L CA -0.076 54.844 54.840 0.134 0.000 1.221 33 L CB -0.509 41.607 42.059 0.095 0.000 1.449 33 L HN 0.585 nan 8.230 nan 0.000 0.405 37 A N 2.461 125.362 122.820 0.135 0.000 1.968 37 A HA 0.283 4.605 4.320 0.003 0.000 0.217 37 A C 2.175 179.853 177.584 0.156 0.000 1.169 37 A CA 1.903 54.050 52.037 0.183 0.000 0.638 37 A CB -0.863 18.252 19.000 0.190 0.000 0.812 37 A HN 0.772 nan 8.150 nan 0.000 0.446 38 A N -0.192 122.706 122.820 0.130 0.000 1.908 38 A HA 0.078 4.400 4.320 0.003 0.000 0.218 38 A C 2.403 180.088 177.584 0.168 0.000 1.181 38 A CA 2.002 54.121 52.037 0.136 0.000 0.627 38 A CB -1.408 17.649 19.000 0.095 0.000 0.818 38 A HN 0.699 nan 8.150 nan 0.000 0.445 39 G N -0.593 108.292 108.800 0.142 0.000 2.421 39 G HA2 -0.255 3.707 3.960 0.003 0.000 0.216 39 G HA3 -0.255 3.707 3.960 0.003 0.000 0.216 39 G C 1.651 176.699 174.900 0.247 0.000 1.171 39 G CA 1.269 46.468 45.100 0.165 0.000 0.775 39 G HN 0.471 nan 8.290 nan 0.000 0.543 40 M N 0.853 120.607 119.600 0.256 0.000 2.106 40 M HA -0.098 4.384 4.480 0.003 0.000 0.259 40 M C 2.989 179.520 176.300 0.385 0.000 1.068 40 M CA 1.636 57.156 55.300 0.367 0.000 1.100 40 M CB -0.246 32.556 32.600 0.337 0.000 1.351 40 M HN 0.330 nan 8.290 nan 0.000 0.404 41 A N -1.104 121.895 122.820 0.298 0.000 1.929 41 A HA -0.194 4.128 4.320 0.003 0.000 0.216 41 A C 1.792 179.546 177.584 0.283 0.000 1.176 41 A CA 1.859 54.060 52.037 0.273 0.000 0.628 41 A CB -0.966 18.172 19.000 0.230 0.000 0.816 41 A HN 0.571 nan 8.150 nan 0.000 0.444 42 H N 0.066 119.269 119.070 0.222 0.000 2.321 42 H HA -0.024 4.535 4.556 0.003 0.000 0.300 42 H C 1.705 177.199 175.328 0.276 0.000 1.087 42 H CA 2.099 58.311 56.048 0.274 0.000 1.319 42 H CB -0.204 29.682 29.762 0.207 0.000 1.379 42 H HN 0.361 nan 8.280 nan 0.000 0.501 43 L N -0.562 120.808 121.223 0.245 0.000 2.156 43 L HA -0.092 4.250 4.340 0.003 0.000 0.208 43 L C 2.391 179.274 176.870 0.021 0.000 1.095 43 L CA 0.553 55.467 54.840 0.123 0.000 0.770 43 L CB -0.352 41.780 42.059 0.122 0.000 0.914 43 L HN 0.293 nan 8.230 nan 0.000 0.439 44 L N 0.670 121.929 121.223 0.059 0.000 2.012 44 L HA -0.247 4.095 4.340 0.003 0.000 0.210 44 L C 2.560 179.396 176.870 -0.056 0.000 1.073 44 L CA 1.948 56.778 54.840 -0.017 0.000 0.748 44 L CB -0.450 41.700 42.059 0.153 0.000 0.891 44 L HN 0.103 nan 8.230 nan 0.000 0.431 45 K N -1.793 118.596 120.400 -0.018 0.000 2.062 45 K HA -0.135 4.187 4.320 0.003 0.000 0.205 45 K C 1.770 178.152 176.600 -0.364 0.000 1.051 45 K CA 1.890 58.083 56.287 -0.156 0.000 0.941 45 K CB -0.343 31.981 32.500 -0.293 0.000 0.719 45 K HN 0.440 nan 8.250 nan 0.000 0.440 46 Y N -0.762 119.466 120.300 -0.121 0.000 2.500 46 Y HA 0.185 4.737 4.550 0.003 0.000 0.284 46 Y C 0.682 176.537 175.900 -0.074 0.000 1.118 46 Y CA 0.338 58.357 58.100 -0.136 0.000 1.241 46 Y CB 0.119 38.403 38.460 -0.293 0.000 1.171 46 Y HN 0.011 nan 8.280 nan 0.000 0.540 47 D N 0.307 120.744 120.400 0.062 0.000 3.032 47 D HA 0.007 4.649 4.640 0.003 0.000 0.241 47 D C 1.149 177.460 176.300 0.019 0.000 1.196 47 D CA 0.494 54.521 54.000 0.045 0.000 0.927 47 D CB -0.153 40.671 40.800 0.040 0.000 1.129 47 D HN 0.379 nan 8.370 nan 0.000 0.458 48 T N -4.373 110.192 114.554 0.020 0.000 3.037 48 T HA 0.024 4.375 4.350 0.003 0.000 0.252 48 T C 1.328 176.036 174.700 0.012 0.000 1.073 48 T CA 0.368 62.477 62.100 0.014 0.000 1.091 48 T CB 0.021 68.896 68.868 0.012 0.000 0.935 48 T HN 0.041 nan 8.240 nan 0.000 0.488 49 S N 0.359 116.068 115.700 0.015 0.000 3.146 49 S HA -0.234 4.238 4.470 0.003 0.000 0.285 49 S C 0.455 175.055 174.600 -0.000 0.000 1.293 49 S CA 1.328 59.535 58.200 0.012 0.000 1.137 49 S CB -2.094 61.124 63.200 0.030 0.000 1.357 49 S HN 0.912 nan 8.310 nan 0.000 0.678 50 H N -0.201 118.735 119.070 -0.224 0.000 2.750 50 H HA 0.431 4.989 4.556 0.003 0.000 0.239 50 H C 0.753 175.946 175.328 -0.225 0.000 1.210 50 H CA 0.541 56.378 56.048 -0.353 0.000 0.936 50 H CB 0.082 29.310 29.762 -0.890 0.000 2.074 50 H HN 0.692 nan 8.280 nan 0.000 0.622 51 G N 1.457 110.158 108.800 -0.165 0.000 2.756 51 G HA2 -0.234 3.728 3.960 0.003 0.000 0.678 51 G HA3 -0.234 3.728 3.960 0.003 0.000 0.678 51 G C -0.725 174.128 174.900 -0.078 0.000 1.349 51 G CA -0.881 44.133 45.100 -0.143 0.000 0.847 51 G HN 0.390 nan 8.290 nan 0.000 0.548 52 R N -0.536 119.918 120.500 -0.076 0.000 2.522 52 R HA 0.290 4.632 4.340 0.003 0.000 0.284 52 R C 0.782 177.080 176.300 -0.004 0.000 1.032 52 R CA -0.307 55.727 56.100 -0.109 0.000 1.049 52 R CB 0.252 30.436 30.300 -0.193 0.000 0.956 52 R HN 0.543 nan 8.270 nan 0.000 0.422 53 F N 2.040 121.920 119.950 -0.117 0.000 2.637 53 F HA -0.134 4.395 4.527 0.003 0.000 0.372 53 F C 1.002 176.821 175.800 0.031 0.000 1.107 53 F CA 0.315 58.323 58.000 0.014 0.000 1.325 53 F CB 0.441 39.462 39.000 0.036 0.000 1.016 53 F HN 0.666 nan 8.300 nan 0.000 0.593 54 A N 6.595 129.277 122.820 -0.231 0.000 2.123 54 A HA 0.013 4.335 4.320 0.003 0.000 0.214 54 A C 0.763 178.007 177.584 -0.567 0.000 1.152 54 A CA -0.131 51.689 52.037 -0.361 0.000 0.728 54 A CB -0.395 18.393 19.000 -0.353 0.000 0.814 54 A HN 0.729 nan 8.150 nan 0.000 0.464 55 W N 0.880 121.593 121.300 -0.977 0.000 2.237 55 W HA 0.236 4.898 4.660 0.003 0.000 0.335 55 W C 0.425 176.709 176.519 -0.392 0.000 1.230 55 W CA -0.517 56.433 57.345 -0.658 0.000 1.253 55 W CB 0.403 29.379 29.460 -0.805 0.000 1.129 55 W HN 0.262 nan 8.180 nan 0.000 0.590 56 E N 1.275 121.437 120.200 -0.062 0.000 2.376 56 E HA 0.155 4.507 4.350 0.003 0.000 0.266 56 E C -1.035 175.620 176.600 0.092 0.000 1.009 56 E CA 0.105 56.502 56.400 -0.005 0.000 0.902 56 E CB 0.871 30.562 29.700 -0.015 0.000 0.972 56 E HN 0.051 nan 8.360 nan 0.000 0.439 57 V N 6.207 126.189 119.914 0.113 0.000 2.409 57 V HA 0.431 4.553 4.120 0.003 0.000 0.291 57 V C -0.018 176.179 176.094 0.172 0.000 1.020 57 V CA -0.555 61.852 62.300 0.178 0.000 0.848 57 V CB 1.543 33.492 31.823 0.209 0.000 0.990 57 V HN 0.683 nan 8.190 nan 0.000 0.430 58 R N 3.023 123.661 120.500 0.231 0.000 2.912 58 R HA 0.736 5.078 4.340 0.003 0.000 0.262 58 R C -1.246 175.262 176.300 0.346 0.000 1.057 58 R CA -0.875 55.370 56.100 0.241 0.000 0.981 58 R CB 2.261 32.654 30.300 0.155 0.000 1.201 58 R HN 0.602 nan 8.270 nan 0.000 0.484 59 Q N 1.831 121.809 119.800 0.297 0.000 2.284 59 Q HA 0.337 4.679 4.340 0.003 0.000 0.269 59 Q C -1.783 174.372 176.000 0.258 0.000 1.026 59 Q CA -0.290 55.678 55.803 0.274 0.000 0.831 59 Q CB 2.567 31.417 28.738 0.187 0.000 1.322 59 Q HN 0.802 nan 8.270 nan 0.000 0.419 60 E N 2.931 123.303 120.200 0.287 0.000 2.380 60 E HA 0.431 4.783 4.350 0.003 0.000 0.281 60 E C -0.540 176.169 176.600 0.182 0.000 0.999 60 E CA -0.315 56.220 56.400 0.226 0.000 0.800 60 E CB 1.360 31.218 29.700 0.263 0.000 1.228 60 E HN 0.794 nan 8.360 nan 0.000 0.436 61 R N 0.542 121.118 120.500 0.126 0.000 3.835 61 R HA -0.245 4.097 4.340 0.003 0.000 0.455 61 R C -0.215 176.127 176.300 0.070 0.000 0.241 61 R CA 1.880 58.034 56.100 0.091 0.000 1.439 61 R CB -1.383 28.970 30.300 0.089 0.000 0.987 61 R HN 0.792 nan 8.270 nan 0.000 0.570 62 D N 1.682 122.101 120.400 0.032 0.000 2.722 62 D HA 0.095 4.737 4.640 0.003 0.000 0.239 62 D C -0.305 175.947 176.300 -0.079 0.000 1.249 62 D CA 0.101 54.092 54.000 -0.015 0.000 0.830 62 D CB 0.315 41.095 40.800 -0.033 0.000 1.025 62 D HN 0.192 nan 8.370 nan 0.000 0.486 63 Q N 0.281 120.028 119.800 -0.088 0.000 2.394 63 Q HA 0.542 4.884 4.340 0.003 0.000 0.273 63 Q C -1.144 174.677 176.000 -0.297 0.000 1.089 63 Q CA -1.021 54.609 55.803 -0.289 0.000 0.812 63 Q CB 3.016 31.466 28.738 -0.480 0.000 1.353 63 Q HN 0.252 nan 8.270 nan 0.000 0.438 64 L N 1.330 122.294 121.223 -0.431 0.000 2.365 64 L HA 0.654 4.996 4.340 0.003 0.000 0.273 64 L C -1.770 174.839 176.870 -0.434 0.000 1.000 64 L CA -0.328 54.361 54.840 -0.252 0.000 0.819 64 L CB 1.271 43.239 42.059 -0.152 0.000 1.284 64 L HN 0.446 nan 8.230 nan 0.000 0.418 65 F N 4.251 124.229 119.950 0.046 0.000 2.493 65 F HA 0.630 5.159 4.527 0.003 0.000 0.329 65 F C -0.299 175.527 175.800 0.043 0.000 1.126 65 F CA -0.847 57.180 58.000 0.045 0.000 0.937 65 F CB 2.105 41.133 39.000 0.046 0.000 1.146 65 F HN 0.098 nan 8.300 nan 0.000 0.442 66 V N 3.559 123.564 119.914 0.152 0.000 2.334 66 V HA 0.693 4.815 4.120 0.003 0.000 0.281 66 V C 0.621 176.757 176.094 0.070 0.000 1.016 66 V CA -0.221 62.091 62.300 0.021 0.000 0.832 66 V CB 0.483 32.092 31.823 -0.356 0.000 0.999 66 V HN 1.108 nan 8.190 nan 0.000 0.439 67 G N 4.987 113.881 108.800 0.157 0.000 2.583 67 G HA2 -0.287 3.675 3.960 0.003 0.000 0.292 67 G HA3 -0.287 3.675 3.960 0.003 0.000 0.292 67 G C 0.472 175.481 174.900 0.182 0.000 1.203 67 G CA 0.649 45.862 45.100 0.188 0.000 0.987 67 G HN 0.618 nan 8.290 nan 0.000 0.554 68 D N 1.795 122.310 120.400 0.191 0.000 2.348 68 D HA 0.122 4.764 4.640 0.003 0.000 0.211 68 D C 0.366 176.824 176.300 0.262 0.000 0.998 68 D CA 0.575 54.689 54.000 0.191 0.000 0.873 68 D CB -0.144 40.739 40.800 0.139 0.000 0.925 68 D HN 0.374 nan 8.370 nan 0.000 0.524 69 D N 1.072 121.623 120.400 0.252 0.000 2.425 69 D HA 0.278 4.920 4.640 0.003 0.000 0.247 69 D C 0.098 176.503 176.300 0.174 0.000 1.147 69 D CA 0.206 54.333 54.000 0.211 0.000 0.879 69 D CB 1.099 42.042 40.800 0.239 0.000 1.179 69 D HN -0.035 nan 8.370 nan 0.000 0.456 70 A N 3.358 126.214 122.820 0.060 0.000 2.292 70 A HA 0.596 4.918 4.320 0.003 0.000 0.319 70 A C -0.061 177.398 177.584 -0.208 0.000 1.206 70 A CA -0.620 51.261 52.037 -0.260 0.000 0.835 70 A CB 0.448 19.333 19.000 -0.192 0.000 1.164 70 A HN 0.565 nan 8.150 nan 0.000 0.505 71 I N 2.093 122.481 120.570 -0.302 0.000 2.418 71 I HA 0.357 4.529 4.170 0.003 0.000 0.287 71 I C 0.382 176.366 176.117 -0.223 0.000 1.008 71 I CA -0.635 60.548 61.300 -0.195 0.000 1.104 71 I CB 1.799 39.706 38.000 -0.156 0.000 1.264 71 I HN 0.825 nan 8.210 nan 0.000 0.438 72 R N 4.989 125.398 120.500 -0.151 0.000 2.491 72 R HA 0.418 4.760 4.340 0.003 0.000 0.283 72 R C -1.231 174.978 176.300 -0.152 0.000 1.072 72 R CA -0.140 55.879 56.100 -0.136 0.000 1.048 72 R CB 0.845 31.102 30.300 -0.071 0.000 0.983 72 R HN 0.459 nan 8.270 nan 0.000 0.450 73 V N 6.925 126.730 119.914 -0.181 0.000 2.398 73 V HA 0.365 4.487 4.120 0.003 0.000 0.286 73 V C -0.185 175.696 176.094 -0.356 0.000 1.026 73 V CA -0.623 61.530 62.300 -0.244 0.000 0.868 73 V CB 1.240 32.932 31.823 -0.218 0.000 0.982 73 V HN 0.638 nan 8.190 nan 0.000 0.443 74 L N 4.449 125.444 121.223 -0.380 0.000 2.319 74 L HA 0.675 5.017 4.340 0.003 0.000 0.267 74 L C -0.217 176.323 176.870 -0.550 0.000 1.011 74 L CA -0.716 53.878 54.840 -0.410 0.000 0.818 74 L CB 1.767 43.713 42.059 -0.189 0.000 1.316 74 L HN 0.571 nan 8.230 nan 0.000 0.432 75 H N 0.463 119.526 119.070 -0.012 0.000 2.535 75 H HA 0.267 4.825 4.556 0.003 0.000 0.232 75 H C -0.978 174.345 175.328 -0.009 0.000 1.405 75 H CA -0.510 55.541 56.048 0.004 0.000 1.224 75 H CB 0.351 30.119 29.762 0.010 0.000 1.763 75 H HN 0.462 nan 8.280 nan 0.000 0.529 76 E N 1.216 121.437 120.200 0.035 0.000 2.259 76 E HA 0.180 4.532 4.350 0.003 0.000 0.281 76 E C 0.957 177.573 176.600 0.027 0.000 1.037 76 E CA -0.377 56.017 56.400 -0.010 0.000 0.854 76 E CB 1.750 31.382 29.700 -0.114 0.000 1.051 76 E HN 0.453 nan 8.360 nan 0.000 0.409 77 R N 0.813 121.331 120.500 0.030 0.000 2.240 77 R HA 0.012 4.354 4.340 0.003 0.000 0.203 77 R C 0.820 177.156 176.300 0.061 0.000 1.011 77 R CA 0.394 56.526 56.100 0.054 0.000 1.007 77 R CB 0.198 30.522 30.300 0.040 0.000 0.911 77 R HN 0.448 nan 8.270 nan 0.000 0.468 78 S N -1.166 114.538 115.700 0.007 0.000 2.549 78 S HA 0.287 4.759 4.470 0.003 0.000 0.280 78 S C 0.839 175.364 174.600 -0.125 0.000 1.109 78 S CA -0.911 57.284 58.200 -0.009 0.000 0.905 78 S CB 1.805 64.996 63.200 -0.014 0.000 1.081 78 S HN 0.003 nan 8.310 nan 0.000 0.477 79 L N 0.999 122.092 121.223 -0.217 0.000 2.079 79 L HA -0.177 4.165 4.340 0.003 0.000 0.210 79 L C 2.580 179.281 176.870 -0.281 0.000 1.081 79 L CA 1.326 55.940 54.840 -0.377 0.000 0.752 79 L CB -0.769 40.961 42.059 -0.548 0.000 0.896 79 L HN 0.677 nan 8.230 nan 0.000 0.433 80 Q N 0.085 119.780 119.800 -0.175 0.000 2.197 80 Q HA -0.185 4.157 4.340 0.003 0.000 0.207 80 Q C 2.149 178.055 176.000 -0.158 0.000 0.984 80 Q CA 1.864 57.589 55.803 -0.130 0.000 0.869 80 Q CB -0.433 28.261 28.738 -0.074 0.000 0.906 80 Q HN 0.614 nan 8.270 nan 0.000 0.426 81 S N -1.497 114.093 115.700 -0.184 0.000 2.575 81 S HA 0.252 4.724 4.470 0.003 0.000 0.237 81 S C 0.183 174.610 174.600 -0.289 0.000 0.975 81 S CA -0.492 57.599 58.200 -0.181 0.000 0.960 81 S CB -0.091 63.036 63.200 -0.121 0.000 0.822 81 S HN 0.153 nan 8.310 nan 0.000 0.472 82 L N 3.060 124.010 121.223 -0.454 0.000 2.410 82 L HA 0.323 4.665 4.340 0.003 0.000 0.273 82 L C -1.966 174.475 176.870 -0.715 0.000 1.152 82 L CA -1.598 52.746 54.840 -0.827 0.000 0.855 82 L CB 0.479 41.640 42.059 -1.496 0.000 1.129 82 L HN 0.104 nan 8.230 nan 0.000 0.463 83 P HA 0.031 nan 4.420 nan 0.000 0.214 83 P C 0.391 177.705 177.300 0.023 0.000 1.807 83 P CA -0.061 62.911 63.100 -0.213 0.000 0.921 83 P CB -0.186 31.440 31.700 -0.122 0.000 1.835 84 W N 0.366 121.659 121.300 -0.013 0.000 2.381 84 W HA -0.047 4.615 4.660 0.004 0.000 0.301 84 W C 2.631 179.140 176.519 -0.018 0.000 1.205 84 W CA -0.200 57.135 57.345 -0.015 0.000 1.285 84 W CB -0.419 29.039 29.460 -0.004 0.000 1.133 84 W HN 0.117 nan 8.180 nan 0.000 0.521 85 R N 1.457 122.083 120.500 0.210 0.000 2.080 85 R HA -0.233 4.109 4.340 0.003 0.000 0.236 85 R C 2.246 178.597 176.300 0.084 0.000 1.137 85 R CA 2.177 58.346 56.100 0.116 0.000 0.943 85 R CB -0.642 29.699 30.300 0.069 0.000 0.846 85 R HN 0.219 nan 8.270 nan 0.000 0.431 86 E N 0.344 120.586 120.200 0.070 0.000 2.153 86 E HA -0.210 4.142 4.350 0.003 0.000 0.194 86 E C 1.734 178.370 176.600 0.060 0.000 0.988 86 E CA 1.219 57.648 56.400 0.049 0.000 0.811 86 E CB -0.084 29.633 29.700 0.027 0.000 0.746 86 E HN 0.465 nan 8.360 nan 0.000 0.466 87 L N -0.111 121.172 121.223 0.099 0.000 2.418 87 L HA 0.160 4.502 4.340 0.003 0.000 0.218 87 L C 1.398 178.301 176.870 0.055 0.000 1.125 87 L CA 0.534 55.426 54.840 0.087 0.000 0.835 87 L CB 0.139 42.283 42.059 0.141 0.000 0.953 87 L HN 0.417 nan 8.230 nan 0.000 0.454 88 G N 0.558 109.393 108.800 0.059 0.000 2.225 88 G HA2 -0.233 3.729 3.960 0.003 0.000 0.264 88 G HA3 -0.233 3.729 3.960 0.003 0.000 0.264 88 G C 0.101 174.994 174.900 -0.011 0.000 1.060 88 G CA 0.002 45.118 45.100 0.026 0.000 0.833 88 G HN 0.071 nan 8.290 nan 0.000 0.498 89 V N 0.928 120.823 119.914 -0.031 0.000 2.450 89 V HA 0.110 4.232 4.120 0.003 0.000 0.281 89 V C 1.430 177.439 176.094 -0.142 0.000 1.019 89 V CA 0.544 62.753 62.300 -0.151 0.000 1.062 89 V CB 0.999 32.619 31.823 -0.337 0.000 0.979 89 V HN 0.399 nan 8.190 nan 0.000 0.477 90 D N 3.420 123.738 120.400 -0.135 0.000 2.137 90 D HA 0.014 4.656 4.640 0.003 0.000 0.202 90 D C 0.333 176.539 176.300 -0.156 0.000 0.970 90 D CA 1.219 55.155 54.000 -0.107 0.000 0.837 90 D CB 0.502 41.264 40.800 -0.063 0.000 0.981 90 D HN 0.407 nan 8.370 nan 0.000 0.475 91 V N 1.234 121.015 119.914 -0.222 0.000 2.668 91 V HA 0.209 4.330 4.120 0.003 0.000 0.304 91 V C -0.427 175.431 176.094 -0.393 0.000 1.071 91 V CA -0.947 61.195 62.300 -0.263 0.000 0.894 91 V CB 2.826 34.524 31.823 -0.208 0.000 1.008 91 V HN -0.170 nan 8.190 nan 0.000 0.425 92 V N 6.715 126.328 119.914 -0.502 0.000 2.432 92 V HA 0.523 4.645 4.120 0.003 0.000 0.275 92 V C -0.570 175.227 176.094 -0.495 0.000 1.043 92 V CA -0.270 61.646 62.300 -0.640 0.000 0.925 92 V CB 1.337 32.597 31.823 -0.939 0.000 0.985 92 V HN 0.694 nan 8.190 nan 0.000 0.466 93 L N 7.021 128.021 121.223 -0.373 0.000 2.270 93 L HA 0.445 4.787 4.340 0.003 0.000 0.286 93 L C 0.250 177.021 176.870 -0.164 0.000 1.059 93 L CA 0.324 55.016 54.840 -0.248 0.000 0.839 93 L CB 0.793 42.746 42.059 -0.177 0.000 1.221 93 L HN 0.624 nan 8.230 nan 0.000 0.431 94 D N 2.586 122.885 120.400 -0.167 0.000 2.339 94 D HA 0.103 4.745 4.640 0.003 0.000 0.241 94 D C -0.176 176.294 176.300 0.284 0.000 1.183 94 D CA -0.152 53.894 54.000 0.078 0.000 0.859 94 D CB 1.191 42.089 40.800 0.162 0.000 1.067 94 D HN 0.551 nan 8.370 nan 0.000 0.484 95 C N 2.941 122.399 119.300 0.263 0.000 2.881 95 C HA 0.057 4.518 4.460 0.003 0.000 0.290 95 C C 2.213 177.354 174.990 0.251 0.000 1.362 95 C CA 0.008 59.180 59.018 0.257 0.000 1.757 95 C CB -1.130 26.721 27.740 0.184 0.000 2.265 95 C HN 0.751 nan 8.230 nan 0.000 0.600 96 T N -2.196 112.540 114.554 0.303 0.000 2.951 96 T HA 0.124 4.476 4.350 0.003 0.000 0.268 96 T C 1.916 176.673 174.700 0.095 0.000 1.073 96 T CA 1.619 63.853 62.100 0.224 0.000 1.134 96 T CB -0.270 68.773 68.868 0.292 0.000 0.884 96 T HN 0.886 nan 8.240 nan 0.000 0.479 97 G N 0.331 109.175 108.800 0.073 0.000 2.212 97 G HA2 -0.352 3.610 3.960 0.003 0.000 0.266 97 G HA3 -0.352 3.610 3.960 0.003 0.000 0.266 97 G C 1.033 175.705 174.900 -0.379 0.000 0.978 97 G CA 0.880 45.824 45.100 -0.260 0.000 0.632 97 G HN 1.465 nan 8.290 nan 0.000 0.537 98 V N -3.068 116.745 119.914 -0.167 0.000 3.013 98 V HA 0.533 4.655 4.120 0.003 0.000 0.238 98 V C 1.337 177.326 176.094 -0.175 0.000 1.161 98 V CA 0.464 62.635 62.300 -0.215 0.000 1.170 98 V CB -0.341 31.317 31.823 -0.275 0.000 0.917 98 V HN 0.333 nan 8.190 nan 0.000 0.478 99 Y N 1.709 122.025 120.300 0.026 0.000 2.497 99 Y HA 0.605 5.157 4.550 0.003 0.000 0.334 99 Y C 1.343 177.303 175.900 0.100 0.000 1.199 99 Y CA 0.991 59.088 58.100 -0.004 0.000 1.425 99 Y CB 1.155 39.673 38.460 0.096 0.000 1.291 99 Y HN 0.330 nan 8.280 nan 0.000 0.562 100 G N 0.100 109.005 108.800 0.176 0.000 4.660 100 G HA2 0.009 3.971 3.960 0.003 0.000 0.217 100 G HA3 0.009 3.971 3.960 0.003 0.000 0.217 100 G C -0.409 174.204 174.900 -0.479 0.000 0.646 100 G CA 0.044 44.666 45.100 -0.796 0.000 0.852 100 G HN 0.661 nan 8.290 nan 0.000 0.640 101 S N -0.569 115.058 115.700 -0.122 0.000 2.730 101 S HA 0.571 5.043 4.470 0.003 0.000 0.284 101 S C 1.329 175.900 174.600 -0.049 0.000 1.153 101 S CA -0.033 58.050 58.200 -0.196 0.000 0.995 101 S CB 2.252 65.250 63.200 -0.336 0.000 1.058 101 S HN 0.268 nan 8.310 nan 0.000 0.552 102 R N 0.459 120.946 120.500 -0.022 0.000 2.081 102 R HA -0.096 4.246 4.340 0.003 0.000 0.235 102 R C 1.960 178.293 176.300 0.055 0.000 1.131 102 R CA 1.708 57.846 56.100 0.062 0.000 0.960 102 R CB -0.462 29.856 30.300 0.029 0.000 0.856 102 R HN 0.835 nan 8.270 nan 0.000 0.436 103 E N -0.414 119.755 120.200 -0.052 0.000 2.085 103 E HA -0.235 4.117 4.350 0.003 0.000 0.194 103 E C 1.873 178.506 176.600 0.054 0.000 0.994 103 E CA 1.846 58.223 56.400 -0.039 0.000 0.801 103 E CB -0.188 29.444 29.700 -0.113 0.000 0.743 103 E HN 0.681 nan 8.360 nan 0.000 0.453 104 H N -0.690 118.490 119.070 0.183 0.000 2.321 104 H HA -0.059 4.498 4.556 0.003 0.000 0.300 104 H C 2.316 177.813 175.328 0.282 0.000 1.087 104 H CA 0.673 56.847 56.048 0.211 0.000 1.319 104 H CB -0.324 29.655 29.762 0.362 0.000 1.379 104 H HN 0.224 nan 8.280 nan 0.000 0.501 105 G N 0.933 110.065 108.800 0.552 0.000 2.513 105 G HA2 -0.326 3.636 3.960 0.003 0.000 0.219 105 G HA3 -0.326 3.636 3.960 0.003 0.000 0.219 105 G C 1.417 176.450 174.900 0.222 0.000 1.160 105 G CA 1.302 46.624 45.100 0.371 0.000 0.767 105 G HN 0.464 nan 8.290 nan 0.000 0.571 106 E N 0.385 120.682 120.200 0.161 0.000 2.150 106 E HA 0.041 4.393 4.350 0.003 0.000 0.193 106 E C 2.896 179.552 176.600 0.093 0.000 0.985 106 E CA 0.616 57.078 56.400 0.102 0.000 0.814 106 E CB -0.143 29.598 29.700 0.068 0.000 0.752 106 E HN 0.444 nan 8.360 nan 0.000 0.466 107 A N 1.113 123.983 122.820 0.085 0.000 1.898 107 A HA -0.188 4.134 4.320 0.003 0.000 0.216 107 A C 1.857 179.459 177.584 0.030 0.000 1.181 107 A CA 1.183 53.230 52.037 0.017 0.000 0.620 107 A CB -0.549 18.428 19.000 -0.038 0.000 0.819 107 A HN 0.243 nan 8.150 nan 0.000 0.442 108 H N -0.084 119.044 119.070 0.098 0.000 2.353 108 H HA -0.059 4.499 4.556 0.003 0.000 0.300 108 H C 2.102 177.555 175.328 0.208 0.000 1.090 108 H CA 1.839 58.007 56.048 0.199 0.000 1.327 108 H CB -0.187 29.669 29.762 0.157 0.000 1.383 108 H HN 0.502 nan 8.280 nan 0.000 0.508 109 I N 0.295 121.006 120.570 0.235 0.000 2.252 109 I HA -0.189 3.983 4.170 0.003 0.000 0.245 109 I C 2.850 179.036 176.117 0.116 0.000 1.102 109 I CA 0.850 62.235 61.300 0.141 0.000 1.385 109 I CB -0.401 37.646 38.000 0.078 0.000 1.064 109 I HN 0.111 nan 8.210 nan 0.000 0.414 110 A N 1.046 123.919 122.820 0.088 0.000 1.948 110 A HA -0.201 4.121 4.320 0.003 0.000 0.220 110 A C 2.440 180.057 177.584 0.055 0.000 1.177 110 A CA 1.987 54.056 52.037 0.053 0.000 0.636 110 A CB -0.769 18.249 19.000 0.029 0.000 0.815 110 A HN 0.458 nan 8.150 nan 0.000 0.449 111 A N -2.344 120.522 122.820 0.076 0.000 2.209 111 A HA 0.378 4.700 4.320 0.003 0.000 0.212 111 A C 1.796 179.461 177.584 0.134 0.000 1.158 111 A CA 1.526 53.582 52.037 0.032 0.000 0.742 111 A CB -0.657 18.287 19.000 -0.093 0.000 0.790 111 A HN 1.828 nan 8.150 nan 0.000 0.472 112 G N -2.796 106.125 108.800 0.201 0.000 2.260 112 G HA2 0.213 4.175 3.960 0.003 0.000 0.179 112 G HA3 0.213 4.175 3.960 0.003 0.000 0.179 112 G C 0.321 175.340 174.900 0.198 0.000 1.002 112 G CA -0.039 45.185 45.100 0.208 0.000 0.677 112 G HN 1.409 nan 8.290 nan 0.000 0.486 113 A N 0.661 123.609 122.820 0.213 0.000 2.362 113 A HA 0.687 5.009 4.320 0.003 0.000 0.276 113 A C 1.245 178.810 177.584 -0.032 0.000 1.153 113 A CA 0.805 52.816 52.037 -0.044 0.000 0.813 113 A CB 0.398 19.253 19.000 -0.241 0.000 1.081 113 A HN 0.346 nan 8.150 nan 0.000 0.507 114 K N 0.866 121.227 120.400 -0.065 0.000 2.147 114 K HA -0.089 4.233 4.320 0.003 0.000 0.205 114 K C 0.219 176.779 176.600 -0.068 0.000 1.049 114 K CA 1.399 57.653 56.287 -0.055 0.000 0.936 114 K CB -0.061 32.403 32.500 -0.060 0.000 0.722 114 K HN 0.672 nan 8.250 nan 0.000 0.446 115 K N -0.350 119.985 120.400 -0.108 0.000 2.556 115 K HA 0.385 4.707 4.320 0.003 0.000 0.274 115 K C -1.707 174.776 176.600 -0.196 0.000 0.966 115 K CA -0.683 55.535 56.287 -0.115 0.000 0.865 115 K CB 3.042 35.485 32.500 -0.096 0.000 1.444 115 K HN -0.289 nan 8.250 nan 0.000 0.433 116 V N 2.297 122.084 119.914 -0.211 0.000 2.638 116 V HA 0.474 4.596 4.120 0.003 0.000 0.306 116 V C -1.391 174.492 176.094 -0.352 0.000 1.052 116 V CA -0.889 61.192 62.300 -0.365 0.000 0.885 116 V CB 1.712 33.288 31.823 -0.412 0.000 0.999 116 V HN 0.543 nan 8.190 nan 0.000 0.424 117 L N 5.129 126.112 121.223 -0.400 0.000 2.343 117 L HA 0.651 4.992 4.340 0.003 0.000 0.278 117 L C -1.020 175.684 176.870 -0.276 0.000 0.996 117 L CA 0.011 54.692 54.840 -0.265 0.000 0.831 117 L CB 1.140 43.090 42.059 -0.182 0.000 1.232 117 L HN 0.480 nan 8.230 nan 0.000 0.413 118 F N 2.590 122.540 119.950 -0.000 0.000 2.410 118 F HA 0.244 4.773 4.527 0.003 0.000 0.348 118 F C 1.431 177.291 175.800 0.100 0.000 1.106 118 F CA -0.150 57.878 58.000 0.046 0.000 1.163 118 F CB 1.625 40.590 39.000 -0.059 0.000 1.129 118 F HN 0.664 nan 8.300 nan 0.000 0.516 119 S N 1.579 117.551 115.700 0.452 0.000 2.763 119 S HA 0.181 4.653 4.470 0.003 0.000 0.237 119 S C -0.409 174.580 174.600 0.648 0.000 0.966 119 S CA -0.196 58.304 58.200 0.500 0.000 1.017 119 S CB -1.221 62.239 63.200 0.434 0.000 0.780 119 S HN 0.841 nan 8.310 nan 0.000 0.476 120 H N -3.470 115.808 119.070 0.347 0.000 2.948 120 H HA 0.602 5.160 4.556 0.003 0.000 0.315 120 H C -3.237 172.183 175.328 0.153 0.000 1.360 120 H CA -1.849 54.307 56.048 0.181 0.000 1.125 120 H CB 0.002 29.825 29.762 0.102 0.000 1.844 120 H HN -0.144 nan 8.280 nan 0.000 0.529 121 P HA -0.018 nan 4.420 nan 0.000 0.197 121 P C 0.108 177.318 177.300 -0.149 0.000 1.043 121 P CA 0.487 63.578 63.100 -0.014 0.000 0.815 121 P CB -0.293 31.434 31.700 0.045 0.000 0.666 122 S N 0.278 115.912 115.700 -0.110 0.000 2.522 122 S HA -0.142 4.330 4.470 0.003 0.000 0.293 122 S C 0.397 174.979 174.600 -0.031 0.000 1.289 122 S CA 0.639 58.808 58.200 -0.052 0.000 1.028 122 S CB -0.920 62.245 63.200 -0.059 0.000 0.756 122 S HN 0.311 nan 8.310 nan 0.000 0.480 123 N N 2.867 121.558 118.700 -0.014 0.000 3.245 123 N HA 0.524 5.265 4.740 0.003 0.000 0.296 123 N C -0.199 175.307 175.510 -0.006 0.000 1.254 123 N CA -0.304 52.741 53.050 -0.008 0.000 1.190 123 N CB -0.708 37.778 38.487 -0.002 0.000 1.460 123 N HN 0.569 nan 8.380 nan 0.000 0.538 124 L N -1.566 119.673 121.223 0.027 0.000 0.593 124 L HA -0.239 4.103 4.340 0.003 0.000 0.356 124 L C -0.022 176.880 176.870 0.053 0.000 0.958 124 L CA 0.051 54.927 54.840 0.061 0.000 1.223 124 L CB -0.344 41.768 42.059 0.088 0.000 0.039 124 L HN 0.271 nan 8.230 nan 0.000 0.092 125 D N 0.218 120.665 120.400 0.077 0.000 2.224 125 D HA 0.324 4.966 4.640 0.003 0.000 0.205 125 D C 0.554 176.877 176.300 0.039 0.000 0.965 125 D CA 1.716 55.778 54.000 0.103 0.000 0.852 125 D CB 0.245 41.150 40.800 0.175 0.000 0.947 125 D HN 0.683 nan 8.370 nan 0.000 0.494 126 A N -1.024 121.780 122.820 -0.026 0.000 2.581 126 A HA 0.518 4.840 4.320 0.003 0.000 0.294 126 A C -1.143 176.408 177.584 -0.054 0.000 1.035 126 A CA -0.675 51.285 52.037 -0.128 0.000 0.684 126 A CB 1.080 19.891 19.000 -0.315 0.000 1.282 126 A HN -0.108 nan 8.150 nan 0.000 0.417 127 T N 1.170 115.689 114.554 -0.059 0.000 2.812 127 T HA 0.592 4.944 4.350 0.003 0.000 0.282 127 T C -0.874 173.856 174.700 0.050 0.000 0.990 127 T CA -0.365 61.749 62.100 0.023 0.000 0.960 127 T CB 1.328 70.227 68.868 0.053 0.000 0.948 127 T HN 0.839 nan 8.240 nan 0.000 0.438 128 V N 3.945 123.914 119.914 0.093 0.000 2.409 128 V HA 0.419 4.541 4.120 0.003 0.000 0.291 128 V C -0.180 176.024 176.094 0.183 0.000 1.020 128 V CA -0.781 61.593 62.300 0.124 0.000 0.848 128 V CB 1.800 33.673 31.823 0.084 0.000 0.990 128 V HN 0.698 nan 8.190 nan 0.000 0.430 129 V N 5.723 125.776 119.914 0.232 0.000 2.318 129 V HA 0.264 4.386 4.120 0.003 0.000 0.271 129 V C -0.393 175.802 176.094 0.168 0.000 1.030 129 V CA -0.659 61.731 62.300 0.151 0.000 0.844 129 V CB 0.789 32.578 31.823 -0.056 0.000 1.015 129 V HN 0.768 nan 8.190 nan 0.000 0.460 130 Y N 4.223 124.556 120.300 0.055 0.000 2.442 130 Y HA 0.474 5.026 4.550 0.003 0.000 0.330 130 Y C 1.293 177.227 175.900 0.058 0.000 1.129 130 Y CA 1.516 59.634 58.100 0.031 0.000 1.365 130 Y CB 0.974 39.423 38.460 -0.019 0.000 1.233 130 Y HN 0.835 nan 8.280 nan 0.000 0.529 131 G N 2.745 111.335 108.800 -0.350 0.000 2.284 131 G HA2 -0.274 3.688 3.960 0.003 0.000 0.216 131 G HA3 -0.274 3.688 3.960 0.003 0.000 0.216 131 G C 0.436 175.244 174.900 -0.153 0.000 1.009 131 G CA 0.274 45.241 45.100 -0.223 0.000 0.625 131 G HN 0.652 nan 8.290 nan 0.000 0.501 132 V N 1.587 121.530 119.914 0.047 0.000 2.602 132 V HA 0.189 4.311 4.120 0.003 0.000 0.235 132 V C 1.656 177.803 176.094 0.088 0.000 1.087 132 V CA 1.895 64.296 62.300 0.168 0.000 1.117 132 V CB -0.054 31.949 31.823 0.300 0.000 0.820 132 V HN 0.665 nan 8.190 nan 0.000 0.490 133 N N 0.735 119.494 118.700 0.097 0.000 2.351 133 N HA -0.011 4.731 4.740 0.003 0.000 0.254 133 N C 1.365 176.838 175.510 -0.061 0.000 1.241 133 N CA -0.081 52.980 53.050 0.019 0.000 0.883 133 N CB 0.057 38.550 38.487 0.010 0.000 1.202 133 N HN 0.569 nan 8.380 nan 0.000 0.512 134 Q N 1.046 120.766 119.800 -0.133 0.000 2.297 134 Q HA -0.139 4.203 4.340 0.003 0.000 0.204 134 Q C 0.247 176.189 176.000 -0.097 0.000 0.962 134 Q CA 1.388 57.115 55.803 -0.126 0.000 0.879 134 Q CB -0.395 28.204 28.738 -0.232 0.000 0.947 134 Q HN 0.409 nan 8.270 nan 0.000 0.462 135 D N 0.720 121.052 120.400 -0.112 0.000 2.350 135 D HA -0.178 4.464 4.640 0.003 0.000 0.216 135 D C 1.441 177.717 176.300 -0.040 0.000 0.968 135 D CA 0.758 54.716 54.000 -0.070 0.000 0.894 135 D CB -0.266 40.489 40.800 -0.076 0.000 0.909 135 D HN 0.405 nan 8.370 nan 0.000 0.520 136 Q N -0.343 119.424 119.800 -0.054 0.000 2.389 136 Q HA 0.176 4.518 4.340 0.003 0.000 0.204 136 Q C 0.568 176.554 176.000 -0.023 0.000 0.944 136 Q CA -0.158 55.616 55.803 -0.048 0.000 0.908 136 Q CB 0.331 29.011 28.738 -0.097 0.000 1.002 136 Q HN 0.342 nan 8.270 nan 0.000 0.493 137 L N 1.906 123.114 121.223 -0.025 0.000 2.525 137 L HA 0.002 4.344 4.340 0.003 0.000 0.278 137 L C 0.440 177.452 176.870 0.236 0.000 1.218 137 L CA 0.490 55.387 54.840 0.095 0.000 0.878 137 L CB 0.186 42.281 42.059 0.060 0.000 1.127 137 L HN 0.082 nan 8.230 nan 0.000 0.492 138 R N 1.537 122.309 120.500 0.453 0.000 2.905 138 R HA 0.453 4.795 4.340 0.003 0.000 0.260 138 R C 0.607 176.888 176.300 -0.032 0.000 1.086 138 R CA -0.245 55.904 56.100 0.081 0.000 0.978 138 R CB 1.238 31.504 30.300 -0.058 0.000 1.215 138 R HN 0.628 nan 8.270 nan 0.000 0.480 139 A N 1.136 123.909 122.820 -0.077 0.000 1.948 139 A HA -0.210 4.112 4.320 0.003 0.000 0.220 139 A C 1.527 179.031 177.584 -0.132 0.000 1.177 139 A CA 2.069 54.053 52.037 -0.090 0.000 0.636 139 A CB -0.493 18.450 19.000 -0.095 0.000 0.815 139 A HN 0.749 nan 8.150 nan 0.000 0.449 140 E N 0.796 120.862 120.200 -0.224 0.000 2.472 140 E HA -0.176 4.176 4.350 0.003 0.000 0.200 140 E C -0.407 176.044 176.600 -0.248 0.000 1.046 140 E CA 0.599 56.855 56.400 -0.239 0.000 0.871 140 E CB -0.790 28.758 29.700 -0.253 0.000 0.806 140 E HN 0.813 nan 8.360 nan 0.000 0.533 141 H N 1.029 120.082 119.070 -0.028 0.000 3.014 141 H HA 0.297 4.854 4.556 0.003 0.000 0.266 141 H C 0.722 176.034 175.328 -0.026 0.000 1.455 141 H CA -0.283 55.751 56.048 -0.022 0.000 1.402 141 H CB 0.502 30.252 29.762 -0.021 0.000 1.626 141 H HN 0.042 nan 8.280 nan 0.000 0.520 142 R N 1.811 122.346 120.500 0.058 0.000 2.237 142 R HA 0.211 4.553 4.340 0.003 0.000 0.195 142 R C -0.038 176.266 176.300 0.006 0.000 0.956 142 R CA 0.468 56.576 56.100 0.013 0.000 1.029 142 R CB 0.712 31.007 30.300 -0.008 0.000 0.972 142 R HN 0.431 nan 8.270 nan 0.000 0.493 143 I N 1.659 122.256 120.570 0.044 0.000 2.371 143 I HA 0.253 4.425 4.170 0.003 0.000 0.282 143 I C -0.923 175.245 176.117 0.086 0.000 1.031 143 I CA -0.675 60.659 61.300 0.056 0.000 1.180 143 I CB 1.688 39.763 38.000 0.125 0.000 1.336 143 I HN -0.235 nan 8.210 nan 0.000 0.467 144 V N 4.238 124.177 119.914 0.041 0.000 2.628 144 V HA 0.401 4.523 4.120 0.003 0.000 0.306 144 V C 0.097 176.258 176.094 0.112 0.000 1.045 144 V CA -0.553 61.781 62.300 0.056 0.000 0.905 144 V CB 2.180 34.008 31.823 0.009 0.000 0.997 144 V HN 0.731 nan 8.190 nan 0.000 0.436 145 S N 2.678 118.453 115.700 0.125 0.000 2.541 145 S HA 0.339 4.811 4.470 0.003 0.000 0.283 145 S C 0.457 175.128 174.600 0.117 0.000 1.196 145 S CA -0.442 57.844 58.200 0.144 0.000 1.062 145 S CB 0.880 64.134 63.200 0.091 0.000 1.009 145 S HN 0.769 nan 8.310 nan 0.000 0.502 146 N N 2.490 121.284 118.700 0.156 0.000 2.251 146 N HA 0.418 5.159 4.740 0.003 0.000 0.217 146 N C 0.650 176.347 175.510 0.312 0.000 1.124 146 N CA 0.742 53.890 53.050 0.164 0.000 0.843 146 N CB 0.020 38.525 38.487 0.030 0.000 1.024 146 N HN 0.918 nan 8.380 nan 0.000 0.501 147 A N -0.638 122.330 122.820 0.247 0.000 5.351 147 A HA -0.187 4.135 4.320 0.003 0.000 0.289 147 A C 0.299 177.993 177.584 0.184 0.000 2.064 147 A CA 0.892 53.044 52.037 0.191 0.000 0.716 147 A CB -2.111 16.979 19.000 0.150 0.000 1.202 147 A HN 0.988 nan 8.150 nan 0.000 0.357 148 S N -2.444 113.267 115.700 0.018 0.000 2.643 148 S HA 0.853 5.324 4.470 0.003 0.000 0.270 148 S C 0.804 175.051 174.600 -0.588 0.000 1.166 148 S CA 0.534 58.439 58.200 -0.492 0.000 0.815 148 S CB 0.894 63.939 63.200 -0.258 0.000 1.139 148 S HN 2.438 nan 8.310 nan 0.000 0.472 149 A N 1.293 123.607 122.820 -0.843 0.000 1.877 149 A HA 0.001 4.323 4.320 0.003 0.000 0.216 149 A C 2.292 179.815 177.584 -0.103 0.000 1.186 149 A CA 2.732 54.555 52.037 -0.356 0.000 0.620 149 A CB -2.008 16.851 19.000 -0.235 0.000 0.822 149 A HN 1.471 nan 8.150 nan 0.000 0.443 150 T N -3.424 111.070 114.554 -0.101 0.000 2.812 150 T HA -0.108 4.244 4.350 0.003 0.000 0.264 150 T C 1.834 176.502 174.700 -0.054 0.000 1.042 150 T CA 1.890 63.958 62.100 -0.054 0.000 1.140 150 T CB -1.045 67.799 68.868 -0.039 0.000 0.870 150 T HN 0.310 nan 8.240 nan 0.000 0.445 151 T N 2.452 116.969 114.554 -0.062 0.000 2.720 151 T HA -0.109 4.243 4.350 0.003 0.000 0.268 151 T C 2.042 176.696 174.700 -0.076 0.000 1.037 151 T CA 1.351 63.408 62.100 -0.070 0.000 1.144 151 T CB -0.513 68.323 68.868 -0.054 0.000 0.864 151 T HN 0.471 nan 8.240 nan 0.000 0.444 152 N N 0.545 119.239 118.700 -0.009 0.000 2.309 152 N HA -0.053 4.689 4.740 0.003 0.000 0.182 152 N C 2.154 177.676 175.510 0.021 0.000 1.018 152 N CA 0.793 53.866 53.050 0.038 0.000 0.876 152 N CB -0.155 38.438 38.487 0.176 0.000 0.972 152 N HN 0.279 nan 8.380 nan 0.000 0.434 153 S N 1.028 116.732 115.700 0.007 0.000 2.345 153 S HA -0.049 4.423 4.470 0.003 0.000 0.220 153 S C 1.789 176.364 174.600 -0.041 0.000 1.031 153 S CA 0.643 58.841 58.200 -0.004 0.000 0.996 153 S CB -0.031 63.162 63.200 -0.012 0.000 0.882 153 S HN 0.164 nan 8.310 nan 0.000 0.445 154 I N 0.885 121.420 120.570 -0.059 0.000 3.226 154 I HA 0.274 4.446 4.170 0.003 0.000 0.277 154 I C 1.647 177.727 176.117 -0.062 0.000 1.243 154 I CA 0.454 61.718 61.300 -0.060 0.000 1.459 154 I CB -0.205 37.767 38.000 -0.047 0.000 1.093 154 I HN 0.349 nan 8.210 nan 0.000 0.453 155 I N 1.413 121.918 120.570 -0.107 0.000 2.353 155 I HA -0.112 4.060 4.170 0.003 0.000 0.248 155 I C -0.516 175.565 176.117 -0.060 0.000 1.119 155 I CA 0.955 62.178 61.300 -0.129 0.000 1.417 155 I CB -1.392 36.307 38.000 -0.501 0.000 1.078 155 I HN 0.166 nan 8.210 nan 0.000 0.421 156 P HA -0.098 nan 4.420 nan 0.000 0.220 156 P C 1.834 178.971 177.300 -0.271 0.000 1.148 156 P CA 1.068 64.062 63.100 -0.176 0.000 0.803 156 P CB 0.089 31.659 31.700 -0.216 0.000 0.782 157 V N -0.641 119.173 119.914 -0.167 0.000 2.346 157 V HA -0.167 3.955 4.120 0.003 0.000 0.244 157 V C 2.309 178.359 176.094 -0.073 0.000 1.037 157 V CA 1.285 63.504 62.300 -0.136 0.000 1.029 157 V CB -0.982 30.788 31.823 -0.088 0.000 0.663 157 V HN 0.019 nan 8.190 nan 0.000 0.454 158 I N 0.017 120.570 120.570 -0.027 0.000 2.151 158 I HA -0.317 3.855 4.170 0.003 0.000 0.243 158 I C 2.651 178.735 176.117 -0.056 0.000 1.080 158 I CA 1.846 63.134 61.300 -0.019 0.000 1.339 158 I CB -0.422 37.581 38.000 0.006 0.000 1.039 158 I HN 0.261 nan 8.210 nan 0.000 0.409 159 K N 1.101 121.521 120.400 0.035 0.000 2.032 159 K HA -0.198 4.124 4.320 0.003 0.000 0.209 159 K C 2.197 178.796 176.600 -0.002 0.000 1.048 159 K CA 1.639 57.974 56.287 0.080 0.000 0.927 159 K CB -0.212 32.437 32.500 0.249 0.000 0.712 159 K HN 0.270 nan 8.250 nan 0.000 0.441 160 L N 0.912 122.088 121.223 -0.078 0.000 2.083 160 L HA -0.198 4.144 4.340 0.003 0.000 0.209 160 L C 2.361 179.159 176.870 -0.120 0.000 1.083 160 L CA 1.034 55.811 54.840 -0.105 0.000 0.752 160 L CB -0.265 41.690 42.059 -0.174 0.000 0.899 160 L HN 0.199 nan 8.230 nan 0.000 0.433 161 L N -1.037 120.144 121.223 -0.071 0.000 2.179 161 L HA -0.135 4.207 4.340 0.003 0.000 0.208 161 L C 2.079 178.928 176.870 -0.034 0.000 1.096 161 L CA 0.692 55.523 54.840 -0.015 0.000 0.779 161 L CB -0.425 41.689 42.059 0.092 0.000 0.922 161 L HN 0.239 nan 8.230 nan 0.000 0.443 162 D N 0.275 120.655 120.400 -0.034 0.000 2.103 162 D HA -0.186 4.456 4.640 0.003 0.000 0.199 162 D C 1.704 177.982 176.300 -0.036 0.000 0.978 162 D CA 1.127 55.127 54.000 -0.000 0.000 0.829 162 D CB 0.141 40.947 40.800 0.011 0.000 0.981 162 D HN 0.105 nan 8.370 nan 0.000 0.464 163 D N -0.089 120.277 120.400 -0.058 0.000 2.133 163 D HA -0.158 4.484 4.640 0.003 0.000 0.195 163 D C 1.829 178.042 176.300 -0.145 0.000 0.997 163 D CA 1.555 55.517 54.000 -0.063 0.000 0.840 163 D CB -0.385 40.396 40.800 -0.031 0.000 0.947 163 D HN 0.328 nan 8.370 nan 0.000 0.452 164 A N -0.864 121.759 122.820 -0.328 0.000 1.935 164 A HA -0.042 4.280 4.320 0.003 0.000 0.214 164 A C 1.310 178.565 177.584 -0.548 0.000 1.178 164 A CA 0.790 52.455 52.037 -0.620 0.000 0.640 164 A CB -0.313 17.951 19.000 -1.226 0.000 0.825 164 A HN 0.368 nan 8.150 nan 0.000 0.447 165 Y N -1.546 118.767 120.300 0.021 0.000 2.499 165 Y HA 0.430 4.982 4.550 0.003 0.000 0.253 165 Y C 1.137 177.061 175.900 0.040 0.000 1.105 165 Y CA -0.217 57.899 58.100 0.028 0.000 1.240 165 Y CB 0.406 38.878 38.460 0.019 0.000 1.289 165 Y HN 0.362 nan 8.280 nan 0.000 0.534 166 G N 2.575 111.455 108.800 0.133 0.000 2.684 166 G HA2 -0.271 3.691 3.960 0.003 0.000 0.229 166 G HA3 -0.271 3.691 3.960 0.003 0.000 0.229 166 G C -0.477 174.499 174.900 0.127 0.000 0.927 166 G CA -0.514 44.656 45.100 0.117 0.000 1.147 166 G HN 0.330 nan 8.290 nan 0.000 0.402 167 I N 1.155 121.803 120.570 0.131 0.000 2.533 167 I HA 0.140 4.312 4.170 0.003 0.000 0.284 167 I C 1.402 177.581 176.117 0.104 0.000 1.109 167 I CA 0.198 61.535 61.300 0.063 0.000 1.412 167 I CB 1.329 39.299 38.000 -0.050 0.000 1.396 167 I HN 0.693 nan 8.210 nan 0.000 0.543 168 E N 4.425 124.637 120.200 0.019 0.000 2.340 168 E HA 0.042 4.394 4.350 0.003 0.000 0.198 168 E C 0.098 176.688 176.600 -0.018 0.000 0.961 168 E CA 0.253 56.675 56.400 0.035 0.000 0.905 168 E CB 0.511 30.211 29.700 0.000 0.000 0.884 168 E HN 0.701 nan 8.360 nan 0.000 0.491 169 S N -2.232 113.378 115.700 -0.150 0.000 2.636 169 S HA 0.791 5.263 4.470 0.003 0.000 0.268 169 S C -0.306 173.954 174.600 -0.566 0.000 1.159 169 S CA -0.580 57.450 58.200 -0.284 0.000 0.815 169 S CB 1.166 64.263 63.200 -0.171 0.000 1.130 169 S HN 0.234 nan 8.310 nan 0.000 0.471 170 G N -0.465 107.744 108.800 -0.985 0.000 2.706 170 G HA2 0.664 4.626 3.960 0.003 0.000 0.297 170 G HA3 0.664 4.626 3.960 0.003 0.000 0.297 170 G C -1.385 172.854 174.900 -1.102 0.000 1.403 170 G CA -0.369 43.860 45.100 -1.451 0.000 0.954 170 G HN 0.873 nan 8.290 nan 0.000 0.500 171 T N -0.579 113.612 114.554 -0.604 0.000 2.909 171 T HA 0.685 5.037 4.350 0.003 0.000 0.299 171 T C -1.081 173.542 174.700 -0.129 0.000 1.073 171 T CA -0.333 61.595 62.100 -0.287 0.000 0.999 171 T CB 1.685 70.441 68.868 -0.187 0.000 1.098 171 T HN 0.853 nan 8.240 nan 0.000 0.477 172 V N 2.669 122.576 119.914 -0.013 0.000 2.841 172 V HA 0.691 4.813 4.120 0.003 0.000 0.310 172 V C -0.310 175.779 176.094 -0.008 0.000 1.090 172 V CA -0.916 61.395 62.300 0.017 0.000 0.930 172 V CB 2.171 34.051 31.823 0.094 0.000 1.014 172 V HN 0.954 nan 8.190 nan 0.000 0.425 173 T N 2.032 116.561 114.554 -0.042 0.000 2.812 173 T HA 0.488 4.840 4.350 0.003 0.000 0.282 173 T C -0.138 174.507 174.700 -0.090 0.000 0.990 173 T CA -0.338 61.732 62.100 -0.051 0.000 0.960 173 T CB 1.494 70.329 68.868 -0.055 0.000 0.948 173 T HN 0.767 nan 8.240 nan 0.000 0.438 174 T N 3.928 118.421 114.554 -0.102 0.000 2.799 174 T HA 0.504 4.856 4.350 0.003 0.000 0.286 174 T C 0.262 174.824 174.700 -0.230 0.000 0.973 174 T CA -0.464 61.502 62.100 -0.224 0.000 1.035 174 T CB 0.354 69.030 68.868 -0.320 0.000 0.932 174 T HN 0.438 nan 8.240 nan 0.000 0.469 175 I N 4.463 124.891 120.570 -0.236 0.000 2.388 175 I HA 0.211 4.383 4.170 0.003 0.000 0.281 175 I C 0.406 176.445 176.117 -0.129 0.000 1.046 175 I CA -0.777 60.451 61.300 -0.120 0.000 1.187 175 I CB 0.319 38.280 38.000 -0.064 0.000 1.351 175 I HN 0.526 nan 8.210 nan 0.000 0.472 176 H N 4.037 123.122 119.070 0.025 0.000 2.652 176 H HA 0.221 4.779 4.556 0.003 0.000 0.349 176 H C 0.545 175.903 175.328 0.049 0.000 1.099 176 H CA -0.143 55.926 56.048 0.035 0.000 1.417 176 H CB 1.373 31.145 29.762 0.017 0.000 1.457 176 H HN 0.563 nan 8.280 nan 0.000 0.568 177 S N 1.642 117.455 115.700 0.188 0.000 2.652 177 S HA 0.519 4.991 4.470 0.003 0.000 0.267 177 S C 0.421 175.086 174.600 0.110 0.000 1.201 177 S CA -0.848 57.432 58.200 0.134 0.000 0.996 177 S CB 0.863 64.136 63.200 0.122 0.000 1.054 177 S HN 0.752 nan 8.310 nan 0.000 0.561 178 A N 0.756 123.621 122.820 0.074 0.000 2.363 178 A HA 0.496 4.818 4.320 0.003 0.000 0.270 178 A C 1.231 178.840 177.584 0.042 0.000 1.121 178 A CA -0.672 51.392 52.037 0.046 0.000 0.800 178 A CB -0.124 18.896 19.000 0.035 0.000 1.052 178 A HN 0.960 nan 8.150 nan 0.000 0.493 179 M N 1.713 121.326 119.600 0.021 0.000 2.357 179 M HA 0.229 4.710 4.480 0.003 0.000 0.266 179 M C 1.105 177.414 176.300 0.015 0.000 1.095 179 M CA 1.387 56.697 55.300 0.017 0.000 1.156 179 M CB -1.687 30.908 32.600 -0.007 0.000 1.365 179 M HN 1.434 nan 8.290 nan 0.000 0.447 185 I N 2.516 123.068 120.570 -0.030 0.000 2.662 185 I HA 0.315 4.487 4.170 0.003 0.000 0.285 185 I C 0.447 176.541 176.117 -0.038 0.000 1.161 185 I CA 0.446 61.731 61.300 -0.026 0.000 1.415 185 I CB 0.844 38.834 38.000 -0.016 0.000 1.385 185 I HN 0.751 nan 8.210 nan 0.000 0.552 186 D N 7.534 127.912 120.400 -0.037 0.000 2.483 186 D HA 0.581 5.223 4.640 0.003 0.000 0.220 186 D C -0.608 175.658 176.300 -0.056 0.000 1.173 186 D CA 0.127 54.091 54.000 -0.060 0.000 0.964 186 D CB 0.204 40.977 40.800 -0.044 0.000 1.046 186 D HN 0.680 nan 8.370 nan 0.000 0.517 187 A N 2.598 125.367 122.820 -0.086 0.000 2.599 187 A HA 0.585 4.907 4.320 0.003 0.000 0.290 187 A C -1.575 175.955 177.584 -0.090 0.000 1.101 187 A CA -0.791 51.228 52.037 -0.030 0.000 0.674 187 A CB 0.611 19.634 19.000 0.039 0.000 1.277 187 A HN 0.327 nan 8.150 nan 0.000 0.419 191 P HA -0.092 nan 4.420 nan 0.000 0.219 191 P C 0.144 177.492 177.300 0.081 0.000 1.146 191 P CA 1.133 64.182 63.100 -0.085 0.000 0.808 191 P CB 0.153 31.741 31.700 -0.186 0.000 0.779 192 D N -0.152 120.429 120.400 0.301 0.000 2.422 192 D HA 0.055 4.697 4.640 0.003 0.000 0.227 192 D C 1.020 177.430 176.300 0.182 0.000 1.190 192 D CA -0.123 54.024 54.000 0.245 0.000 0.905 192 D CB 0.046 40.994 40.800 0.247 0.000 1.034 192 D HN -0.015 nan 8.370 nan 0.000 0.507 193 L N 3.184 124.477 121.223 0.117 0.000 2.549 193 L HA -0.026 4.315 4.340 0.003 0.000 0.229 193 L C 2.280 179.177 176.870 0.045 0.000 1.158 193 L CA 0.453 55.346 54.840 0.088 0.000 0.842 193 L CB -0.055 42.052 42.059 0.080 0.000 0.952 193 L HN 0.253 nan 8.230 nan 0.000 0.452 194 R N -0.560 119.961 120.500 0.035 0.000 2.148 194 R HA -0.107 4.235 4.340 0.003 0.000 0.223 194 R C 2.250 178.538 176.300 -0.021 0.000 1.088 194 R CA 0.519 56.623 56.100 0.006 0.000 0.985 194 R CB -0.111 30.192 30.300 0.005 0.000 0.880 194 R HN 0.081 nan 8.270 nan 0.000 0.451 195 R N 0.128 120.606 120.500 -0.036 0.000 2.096 195 R HA -0.098 4.244 4.340 0.003 0.000 0.235 195 R C 2.112 178.365 176.300 -0.079 0.000 1.127 195 R CA 1.823 57.862 56.100 -0.100 0.000 0.968 195 R CB -0.603 29.562 30.300 -0.224 0.000 0.861 195 R HN 0.127 nan 8.270 nan 0.000 0.440 196 T N 0.076 114.599 114.554 -0.052 0.000 3.148 196 T HA 0.087 4.439 4.350 0.003 0.000 0.253 196 T C 0.142 174.807 174.700 -0.059 0.000 1.134 196 T CA -0.118 61.943 62.100 -0.066 0.000 1.051 196 T CB -0.013 68.799 68.868 -0.094 0.000 0.959 196 T HN -0.045 nan 8.240 nan 0.000 0.525 197 R N 1.489 121.963 120.500 -0.044 0.000 2.457 197 R HA 0.618 4.960 4.340 0.003 0.000 0.284 197 R C 0.102 176.384 176.300 -0.030 0.000 1.024 197 R CA -0.377 55.702 56.100 -0.034 0.000 1.025 197 R CB 0.516 30.803 30.300 -0.022 0.000 1.063 197 R HN 0.265 nan 8.270 nan 0.000 0.493 198 A N 1.844 124.649 122.820 -0.025 0.000 2.505 198 A HA 0.286 4.608 4.320 0.003 0.000 0.271 198 A C 1.320 178.896 177.584 -0.012 0.000 1.112 198 A CA 0.490 52.516 52.037 -0.019 0.000 0.781 198 A CB -0.004 18.987 19.000 -0.016 0.000 1.059 198 A HN 0.856 nan 8.150 nan 0.000 0.508 199 A N 2.753 125.566 122.820 -0.013 0.000 2.015 199 A HA -0.049 4.273 4.320 0.003 0.000 0.219 199 A C 2.326 179.912 177.584 0.002 0.000 1.163 199 A CA 1.905 53.938 52.037 -0.006 0.000 0.646 199 A CB -0.635 18.359 19.000 -0.009 0.000 0.806 199 A HN 1.624 nan 8.150 nan 0.000 0.448 200 S N -1.462 114.238 115.700 0.001 0.000 2.555 200 S HA -0.059 4.413 4.470 0.003 0.000 0.230 200 S C 1.479 176.083 174.600 0.007 0.000 0.978 200 S CA 1.012 59.215 58.200 0.006 0.000 0.934 200 S CB -0.051 63.151 63.200 0.004 0.000 0.766 200 S HN 0.508 nan 8.310 nan 0.000 0.533 201 Q N 0.349 120.152 119.800 0.004 0.000 2.350 201 Q HA 0.458 4.800 4.340 0.003 0.000 0.225 201 Q C 0.024 176.028 176.000 0.007 0.000 0.878 201 Q CA 0.244 56.050 55.803 0.005 0.000 0.935 201 Q CB 0.907 29.645 28.738 0.001 0.000 1.099 201 Q HN 0.491 nan 8.270 nan 0.000 0.527 202 S N -0.276 115.429 115.700 0.009 0.000 2.595 202 S HA 0.568 5.040 4.470 0.003 0.000 0.281 202 S C -0.318 174.291 174.600 0.016 0.000 1.117 202 S CA -0.684 57.522 58.200 0.010 0.000 0.873 202 S CB 1.708 64.911 63.200 0.006 0.000 1.108 202 S HN 0.078 nan 8.310 nan 0.000 0.477 203 I N 2.360 122.940 120.570 0.017 0.000 2.379 203 I HA 0.278 4.450 4.170 0.003 0.000 0.290 203 I C -0.693 175.435 176.117 0.019 0.000 1.063 203 I CA 0.220 61.533 61.300 0.022 0.000 1.351 203 I CB 0.082 38.095 38.000 0.021 0.000 1.410 203 I HN 0.363 nan 8.210 nan 0.000 0.505 204 I N 8.668 129.251 120.570 0.022 0.000 2.382 204 I HA 0.325 4.497 4.170 0.003 0.000 0.286 204 I C -2.317 173.814 176.117 0.023 0.000 1.002 204 I CA -2.221 59.089 61.300 0.016 0.000 1.135 204 I CB 1.594 39.597 38.000 0.006 0.000 1.288 204 I HN 0.213 nan 8.210 nan 0.000 0.448 205 P HA 0.026 nan 4.420 nan 0.000 0.264 205 P C -0.627 176.685 177.300 0.021 0.000 1.193 205 P CA 0.050 63.166 63.100 0.027 0.000 0.763 205 P CB 0.555 32.268 31.700 0.022 0.000 0.810 206 V N 0.016 119.948 119.914 0.031 0.000 2.960 206 V HA 0.590 4.712 4.120 0.003 0.000 0.315 206 V C -0.374 175.732 176.094 0.020 0.000 1.087 206 V CA -1.104 61.199 62.300 0.006 0.000 0.982 206 V CB 2.169 33.969 31.823 -0.037 0.000 1.039 206 V HN 0.121 nan 8.190 nan 0.000 0.437 207 D N 1.674 122.076 120.400 0.004 0.000 2.312 207 D HA 0.532 5.174 4.640 0.003 0.000 0.252 207 D C -0.042 176.272 176.300 0.023 0.000 1.150 207 D CA 0.551 54.563 54.000 0.019 0.000 0.870 207 D CB 1.493 42.304 40.800 0.017 0.000 1.153 207 D HN 0.915 nan 8.370 nan 0.000 0.457 208 T N 1.140 115.722 114.554 0.047 0.000 2.855 208 T HA 0.270 4.622 4.350 0.003 0.000 0.281 208 T C 0.628 175.362 174.700 0.057 0.000 1.007 208 T CA -0.703 61.438 62.100 0.069 0.000 1.009 208 T CB 0.753 69.680 68.868 0.100 0.000 0.983 208 T HN 0.192 nan 8.240 nan 0.000 0.455 209 K N 3.338 123.770 120.400 0.054 0.000 2.387 209 K HA 0.144 4.466 4.320 0.003 0.000 0.198 209 K C 1.423 178.051 176.600 0.046 0.000 1.022 209 K CA -0.165 56.149 56.287 0.046 0.000 1.128 209 K CB 0.157 32.680 32.500 0.037 0.000 0.853 209 K HN 0.379 nan 8.250 nan 0.000 0.523 210 L N 1.268 122.523 121.223 0.053 0.000 2.017 210 L HA -0.115 4.227 4.340 0.003 0.000 0.208 210 L C 2.119 179.012 176.870 0.038 0.000 1.073 210 L CA 1.785 56.648 54.840 0.039 0.000 0.745 210 L CB -0.572 41.511 42.059 0.039 0.000 0.894 210 L HN 0.122 nan 8.230 nan 0.000 0.432 211 A N -0.730 122.134 122.820 0.073 0.000 1.873 211 A HA -0.032 4.290 4.320 0.003 0.000 0.215 211 A C 2.443 180.070 177.584 0.071 0.000 1.186 211 A CA 1.638 53.735 52.037 0.100 0.000 0.616 211 A CB -1.181 17.917 19.000 0.162 0.000 0.823 211 A HN 0.524 nan 8.150 nan 0.000 0.442 212 A N -0.347 122.515 122.820 0.069 0.000 1.908 212 A HA 0.045 4.366 4.320 0.003 0.000 0.218 212 A C 2.409 180.022 177.584 0.049 0.000 1.181 212 A CA 2.113 54.187 52.037 0.061 0.000 0.627 212 A CB -1.443 17.590 19.000 0.054 0.000 0.818 212 A HN 0.756 nan 8.150 nan 0.000 0.445 213 G N -0.142 108.680 108.800 0.036 0.000 2.418 213 G HA2 -0.183 3.779 3.960 0.003 0.000 0.217 213 G HA3 -0.183 3.779 3.960 0.003 0.000 0.217 213 G C 1.516 176.428 174.900 0.020 0.000 1.158 213 G CA 1.120 46.236 45.100 0.028 0.000 0.771 213 G HN 0.483 nan 8.290 nan 0.000 0.545 214 I N 1.479 122.037 120.570 -0.019 0.000 2.286 214 I HA -0.157 4.015 4.170 0.003 0.000 0.248 214 I C 3.069 179.239 176.117 0.089 0.000 1.115 214 I CA 1.765 63.036 61.300 -0.048 0.000 1.392 214 I CB -0.184 37.618 38.000 -0.329 0.000 1.065 214 I HN 0.335 nan 8.210 nan 0.000 0.418 215 T N -2.373 112.233 114.554 0.087 0.000 3.067 215 T HA 0.027 4.379 4.350 0.003 0.000 0.257 215 T C 1.913 176.670 174.700 0.096 0.000 1.105 215 T CA 0.224 62.412 62.100 0.147 0.000 1.104 215 T CB -0.144 68.819 68.868 0.158 0.000 0.925 215 T HN 0.221 nan 8.240 nan 0.000 0.498 216 R N -0.513 120.025 120.500 0.062 0.000 2.090 216 R HA 0.212 4.554 4.340 0.003 0.000 0.228 216 R C 1.927 178.208 176.300 -0.031 0.000 1.110 216 R CA 1.215 57.325 56.100 0.018 0.000 0.973 216 R CB -0.394 29.917 30.300 0.018 0.000 0.869 216 R HN 0.429 nan 8.270 nan 0.000 0.440 217 F N -0.326 119.514 119.950 -0.182 0.000 2.293 217 F HA 0.053 4.582 4.527 0.003 0.000 0.297 217 F C -0.021 175.461 175.800 -0.531 0.000 1.089 217 F CA 0.880 58.638 58.000 -0.403 0.000 1.377 217 F CB 0.500 39.141 39.000 -0.598 0.000 1.051 217 F HN -0.196 nan 8.300 nan 0.000 0.511 218 F N 0.341 120.388 119.950 0.161 0.000 2.564 218 F HA 0.348 4.876 4.527 0.003 0.000 0.368 218 F C -2.058 173.689 175.800 -0.089 0.000 1.127 218 F CA -1.970 56.024 58.000 -0.010 0.000 1.170 218 F CB 0.736 39.743 39.000 0.011 0.000 1.397 218 F HN -0.239 nan 8.300 nan 0.000 0.493 219 P HA -0.199 nan 4.420 nan 0.000 0.222 219 P C 1.725 179.021 177.300 -0.006 0.000 1.147 219 P CA 0.988 64.096 63.100 0.014 0.000 0.790 219 P CB 0.150 31.838 31.700 -0.021 0.000 0.780 220 Q N -0.402 119.325 119.800 -0.122 0.000 2.297 220 Q HA -0.168 4.174 4.340 0.003 0.000 0.208 220 Q C 1.362 177.350 176.000 -0.019 0.000 0.981 220 Q CA 1.680 57.389 55.803 -0.157 0.000 0.876 220 Q CB -1.519 27.033 28.738 -0.309 0.000 0.921 220 Q HN 0.354 nan 8.270 nan 0.000 0.446 221 F N 0.965 121.009 119.950 0.157 0.000 2.797 221 F HA 0.131 4.660 4.527 0.003 0.000 0.302 221 F C 1.903 177.818 175.800 0.193 0.000 1.130 221 F CA -0.429 57.700 58.000 0.213 0.000 1.387 221 F CB -0.040 39.149 39.000 0.315 0.000 1.107 221 F HN 0.094 nan 8.300 nan 0.000 0.577 222 N N 0.673 119.532 118.700 0.265 0.000 2.272 222 N HA -0.165 4.577 4.740 0.003 0.000 0.185 222 N C 0.609 176.217 175.510 0.163 0.000 1.014 222 N CA 1.305 54.469 53.050 0.189 0.000 0.870 222 N CB -0.129 38.428 38.487 0.116 0.000 0.975 222 N HN 0.251 nan 8.380 nan 0.000 0.433 223 D N -0.719 119.773 120.400 0.153 0.000 2.559 223 D HA 0.173 4.815 4.640 0.003 0.000 0.234 223 D C 0.571 176.944 176.300 0.122 0.000 1.226 223 D CA 0.026 54.096 54.000 0.116 0.000 0.830 223 D CB 0.441 41.289 40.800 0.080 0.000 1.028 223 D HN 0.156 nan 8.370 nan 0.000 0.492 224 R N -0.687 119.925 120.500 0.187 0.000 2.549 224 R HA 0.242 4.584 4.340 0.003 0.000 0.361 224 R C -0.685 175.673 176.300 0.096 0.000 0.969 224 R CA -0.150 56.046 56.100 0.159 0.000 1.158 224 R CB 1.125 31.585 30.300 0.267 0.000 1.456 224 R HN -0.109 nan 8.270 nan 0.000 0.540 225 F N 0.613 120.587 119.950 0.040 0.000 2.588 225 F HA 0.389 4.917 4.527 0.003 0.000 0.314 225 F C -0.740 175.072 175.800 0.020 0.000 1.134 225 F CA -0.730 57.270 58.000 0.001 0.000 0.961 225 F CB 1.919 40.939 39.000 0.034 0.000 1.239 225 F HN -0.250 nan 8.300 nan 0.000 0.448 226 E N 2.193 122.474 120.200 0.135 0.000 2.410 226 E HA 0.875 5.227 4.350 0.003 0.000 0.269 226 E C -1.432 175.247 176.600 0.131 0.000 0.937 226 E CA -1.200 55.273 56.400 0.122 0.000 0.793 226 E CB 2.254 31.977 29.700 0.039 0.000 1.314 226 E HN 0.603 nan 8.360 nan 0.000 0.447 227 A N 1.127 124.007 122.820 0.099 0.000 2.520 227 A HA 0.756 5.078 4.320 0.003 0.000 0.298 227 A C -0.683 176.932 177.584 0.052 0.000 1.051 227 A CA -0.720 51.366 52.037 0.081 0.000 0.690 227 A CB 0.865 19.924 19.000 0.100 0.000 1.281 227 A HN 0.579 nan 8.150 nan 0.000 0.402 228 I N -1.651 118.940 120.570 0.035 0.000 3.294 228 I HA 1.030 5.202 4.170 0.003 0.000 0.311 228 I C -0.289 175.851 176.117 0.038 0.000 1.111 228 I CA -1.325 59.995 61.300 0.034 0.000 0.976 228 I CB 2.282 40.294 38.000 0.020 0.000 1.260 228 I HN 1.262 nan 8.210 nan 0.000 0.474 229 A N 1.645 124.496 122.820 0.053 0.000 2.582 229 A HA 0.670 4.992 4.320 0.003 0.000 0.297 229 A C -1.076 176.568 177.584 0.100 0.000 1.059 229 A CA -0.204 51.884 52.037 0.085 0.000 0.705 229 A CB 1.241 20.352 19.000 0.184 0.000 1.279 229 A HN 1.493 nan 8.150 nan 0.000 0.404 230 V N -0.859 119.120 119.914 0.109 0.000 3.126 230 V HA 0.916 5.038 4.120 0.003 0.000 0.314 230 V C -0.273 175.919 176.094 0.163 0.000 1.138 230 V CA -1.069 61.290 62.300 0.100 0.000 1.034 230 V CB 1.931 33.784 31.823 0.050 0.000 1.075 230 V HN 1.125 nan 8.190 nan 0.000 0.442 231 R N 0.903 121.469 120.500 0.110 0.000 2.534 231 R HA 0.822 5.164 4.340 0.003 0.000 0.301 231 R C -1.182 175.162 176.300 0.072 0.000 0.961 231 R CA -0.398 55.769 56.100 0.112 0.000 0.871 231 R CB 2.036 32.366 30.300 0.050 0.000 1.170 231 R HN 1.153 nan 8.270 nan 0.000 0.446 232 V N 1.101 121.062 119.914 0.079 0.000 3.001 232 V HA 0.690 4.812 4.120 0.003 0.000 0.314 232 V C -2.572 173.556 176.094 0.056 0.000 1.099 232 V CA -2.265 60.071 62.300 0.059 0.000 0.989 232 V CB 2.071 33.931 31.823 0.062 0.000 1.040 232 V HN 0.730 nan 8.190 nan 0.000 0.434 233 P HA 0.262 nan 4.420 nan 0.000 0.225 233 P C 0.019 177.344 177.300 0.041 0.000 1.813 233 P CA 0.279 63.401 63.100 0.037 0.000 1.013 233 P CB -0.473 31.242 31.700 0.026 0.000 1.961 234 T N -0.739 113.848 114.554 0.055 0.000 2.807 234 T HA 0.787 5.139 4.350 0.003 0.000 0.277 234 T C 0.266 175.001 174.700 0.059 0.000 1.006 234 T CA -0.995 61.139 62.100 0.057 0.000 1.006 234 T CB 1.498 70.412 68.868 0.077 0.000 1.274 234 T HN 0.156 nan 8.240 nan 0.000 0.569 235 I N -1.411 119.192 120.570 0.055 0.000 2.689 235 I HA 0.651 4.823 4.170 0.003 0.000 0.299 235 I C -0.067 176.090 176.117 0.066 0.000 1.059 235 I CA -1.103 60.230 61.300 0.055 0.000 1.055 235 I CB 1.957 39.979 38.000 0.037 0.000 1.243 235 I HN 0.718 nan 8.210 nan 0.000 0.425 236 N N 1.252 119.999 118.700 0.078 0.000 2.679 236 N HA -0.148 4.594 4.740 0.003 0.000 0.208 236 N C -0.207 175.375 175.510 0.121 0.000 1.118 236 N CA 1.622 54.725 53.050 0.088 0.000 1.882 236 N CB -0.920 37.605 38.487 0.063 0.000 0.903 236 N HN 0.535 nan 8.380 nan 0.000 0.525 237 V N 1.010 121.005 119.914 0.134 0.000 2.735 237 V HA 0.629 4.750 4.120 0.003 0.000 0.310 237 V C 0.061 176.290 176.094 0.226 0.000 1.061 237 V CA -0.419 61.995 62.300 0.189 0.000 0.913 237 V CB 2.311 34.252 31.823 0.196 0.000 1.005 237 V HN 0.168 nan 8.190 nan 0.000 0.428 238 T N 2.957 117.649 114.554 0.229 0.000 2.885 238 T HA 0.788 5.140 4.350 0.003 0.000 0.285 238 T C -0.274 174.528 174.700 0.170 0.000 1.019 238 T CA -0.316 61.876 62.100 0.153 0.000 1.010 238 T CB 1.796 70.690 68.868 0.043 0.000 1.022 238 T HN 0.974 nan 8.240 nan 0.000 0.466 239 A N 2.507 125.325 122.820 -0.005 0.000 2.350 239 A HA 0.862 5.184 4.320 0.003 0.000 0.324 239 A C -0.809 176.606 177.584 -0.281 0.000 1.118 239 A CA -0.708 51.163 52.037 -0.276 0.000 0.783 239 A CB 0.573 19.283 19.000 -0.482 0.000 1.236 239 A HN 0.823 nan 8.150 nan 0.000 0.457 240 I N 1.710 122.089 120.570 -0.320 0.000 2.466 240 I HA 0.281 4.453 4.170 0.003 0.000 0.289 240 I C -1.239 174.735 176.117 -0.238 0.000 1.026 240 I CA -0.498 60.662 61.300 -0.233 0.000 1.078 240 I CB 2.228 40.126 38.000 -0.171 0.000 1.249 240 I HN 0.671 nan 8.210 nan 0.000 0.429 241 D N 7.341 127.631 120.400 -0.183 0.000 2.460 241 D HA 0.330 4.971 4.640 0.003 0.000 0.232 241 D C -1.287 174.947 176.300 -0.110 0.000 1.079 241 D CA -0.390 53.511 54.000 -0.165 0.000 0.864 241 D CB 1.191 41.897 40.800 -0.157 0.000 1.048 241 D HN 0.234 nan 8.370 nan 0.000 0.523 242 L N 2.889 124.052 121.223 -0.100 0.000 2.275 242 L HA 0.580 4.922 4.340 0.003 0.000 0.288 242 L C -0.890 175.931 176.870 -0.082 0.000 1.046 242 L CA -0.045 54.757 54.840 -0.063 0.000 0.805 242 L CB 1.557 43.596 42.059 -0.035 0.000 1.193 242 L HN 0.248 nan 8.230 nan 0.000 0.426 243 S N 4.589 120.225 115.700 -0.107 0.000 2.605 243 S HA 0.750 5.222 4.470 0.003 0.000 0.308 243 S C -0.910 173.580 174.600 -0.183 0.000 1.113 243 S CA -0.625 57.499 58.200 -0.126 0.000 1.049 243 S CB 1.472 64.600 63.200 -0.121 0.000 1.001 243 S HN 0.649 nan 8.310 nan 0.000 0.480 244 V N 0.451 120.274 119.914 -0.152 0.000 2.789 244 V HA 0.875 4.997 4.120 0.003 0.000 0.311 244 V C -0.054 175.966 176.094 -0.122 0.000 1.073 244 V CA -0.973 61.213 62.300 -0.190 0.000 0.921 244 V CB 1.425 33.151 31.823 -0.161 0.000 1.009 244 V HN 0.814 nan 8.190 nan 0.000 0.426 245 T N 1.753 116.229 114.554 -0.131 0.000 2.806 245 T HA 0.753 5.105 4.350 0.003 0.000 0.290 245 T C -0.034 174.650 174.700 -0.027 0.000 0.966 245 T CA -0.161 61.902 62.100 -0.062 0.000 1.060 245 T CB 1.088 69.912 68.868 -0.072 0.000 0.927 245 T HN 1.847 nan 8.240 nan 0.000 0.485 246 V N 1.301 121.243 119.914 0.046 0.000 3.046 246 V HA 0.606 4.728 4.120 0.003 0.000 0.316 246 V C 0.839 177.018 176.094 0.142 0.000 1.104 246 V CA -1.116 61.244 62.300 0.099 0.000 1.006 246 V CB 1.890 33.796 31.823 0.138 0.000 1.058 246 V HN 0.852 nan 8.190 nan 0.000 0.440 247 K N 0.147 120.626 120.400 0.132 0.000 2.098 247 K HA 0.136 4.458 4.320 0.003 0.000 0.203 247 K C 0.885 177.605 176.600 0.200 0.000 1.051 247 K CA 0.524 56.864 56.287 0.088 0.000 0.957 247 K CB 0.120 32.656 32.500 0.060 0.000 0.738 247 K HN 0.675 nan 8.250 nan 0.000 0.447 248 K N 2.777 123.311 120.400 0.223 0.000 2.368 248 K HA 0.085 4.407 4.320 0.003 0.000 0.282 248 K C -2.531 174.126 176.600 0.095 0.000 1.035 248 K CA -2.005 54.399 56.287 0.195 0.000 0.973 248 K CB 0.723 33.361 32.500 0.231 0.000 0.957 248 K HN -0.207 nan 8.250 nan 0.000 0.474 249 P HA -0.055 nan 4.420 nan 0.000 0.265 249 P C -1.072 176.060 177.300 -0.280 0.000 1.193 249 P CA -0.163 62.742 63.100 -0.326 0.000 0.765 249 P CB 0.939 32.534 31.700 -0.176 0.000 0.823 250 V N 3.311 123.000 119.914 -0.374 0.000 3.120 250 V HA 0.363 4.485 4.120 0.003 0.000 0.303 250 V C -0.918 175.011 176.094 -0.275 0.000 1.238 250 V CA -0.840 61.243 62.300 -0.361 0.000 1.008 250 V CB 2.704 34.133 31.823 -0.656 0.000 1.064 250 V HN 0.407 nan 8.190 nan 0.000 0.434 251 K N 2.568 122.843 120.400 -0.208 0.000 2.208 251 K HA 0.711 5.033 4.320 0.003 0.000 0.247 251 K C 0.889 177.417 176.600 -0.119 0.000 0.953 251 K CA -0.012 56.193 56.287 -0.138 0.000 0.837 251 K CB 2.013 34.460 32.500 -0.089 0.000 1.131 251 K HN 0.779 nan 8.250 nan 0.000 0.431 252 A N 2.083 124.853 122.820 -0.083 0.000 1.908 252 A HA -0.217 4.105 4.320 0.003 0.000 0.218 252 A C 1.715 179.288 177.584 -0.019 0.000 1.181 252 A CA 2.023 54.029 52.037 -0.051 0.000 0.627 252 A CB -0.743 18.238 19.000 -0.033 0.000 0.818 252 A HN 0.959 nan 8.150 nan 0.000 0.445 253 N N -0.091 118.600 118.700 -0.014 0.000 2.381 253 N HA -0.184 4.558 4.740 0.003 0.000 0.182 253 N C 1.282 176.794 175.510 0.003 0.000 1.025 253 N CA 1.518 54.572 53.050 0.007 0.000 0.888 253 N CB -0.379 38.112 38.487 0.007 0.000 0.965 253 N HN 0.690 nan 8.380 nan 0.000 0.438 254 E N 0.585 120.779 120.200 -0.010 0.000 2.076 254 E HA -0.022 4.330 4.350 0.003 0.000 0.190 254 E C 2.157 178.791 176.600 0.056 0.000 0.979 254 E CA 0.680 57.089 56.400 0.014 0.000 0.807 254 E CB 0.112 29.811 29.700 -0.002 0.000 0.761 254 E HN 0.114 nan 8.360 nan 0.000 0.454 255 V N 2.282 122.208 119.914 0.021 0.000 2.332 255 V HA -0.262 3.860 4.120 0.003 0.000 0.248 255 V C 1.908 178.044 176.094 0.070 0.000 1.055 255 V CA 1.674 64.024 62.300 0.083 0.000 1.038 255 V CB -0.495 31.335 31.823 0.012 0.000 0.651 255 V HN 0.266 nan 8.190 nan 0.000 0.450 256 N N -0.249 118.478 118.700 0.044 0.000 2.171 256 N HA -0.074 4.668 4.740 0.003 0.000 0.184 256 N C 1.608 177.025 175.510 -0.156 0.000 1.021 256 N CA 0.953 54.028 53.050 0.041 0.000 0.854 256 N CB -0.364 38.212 38.487 0.147 0.000 0.994 256 N HN 0.244 nan 8.380 nan 0.000 0.426 257 L N 0.979 122.146 121.223 -0.092 0.000 2.093 257 L HA -0.038 4.303 4.340 0.003 0.000 0.208 257 L C 2.189 178.990 176.870 -0.116 0.000 1.085 257 L CA 0.977 55.743 54.840 -0.123 0.000 0.755 257 L CB -1.194 40.840 42.059 -0.042 0.000 0.904 257 L HN 0.162 nan 8.230 nan 0.000 0.435 258 L N -1.016 120.184 121.223 -0.040 0.000 1.994 258 L HA -0.216 4.126 4.340 0.003 0.000 0.208 258 L C 2.335 179.165 176.870 -0.066 0.000 1.071 258 L CA 1.765 56.592 54.840 -0.022 0.000 0.745 258 L CB -0.419 41.670 42.059 0.051 0.000 0.892 258 L HN 0.184 nan 8.230 nan 0.000 0.431 259 L N -0.685 120.489 121.223 -0.081 0.000 2.083 259 L HA -0.218 4.124 4.340 0.003 0.000 0.209 259 L C 2.713 179.479 176.870 -0.175 0.000 1.083 259 L CA 1.656 56.451 54.840 -0.076 0.000 0.752 259 L CB -0.686 41.392 42.059 0.033 0.000 0.899 259 L HN 0.534 nan 8.230 nan 0.000 0.433 260 Q N 0.656 120.158 119.800 -0.497 0.000 2.079 260 Q HA -0.228 4.114 4.340 0.003 0.000 0.200 260 Q C 2.171 178.062 176.000 -0.181 0.000 0.974 260 Q CA 1.526 56.962 55.803 -0.612 0.000 0.840 260 Q CB 0.147 28.323 28.738 -0.936 0.000 0.898 260 Q HN 0.389 nan 8.270 nan 0.000 0.430 261 K N -0.139 120.187 120.400 -0.123 0.000 2.057 261 K HA -0.066 4.256 4.320 0.003 0.000 0.206 261 K C 2.071 178.697 176.600 0.044 0.000 1.050 261 K CA 0.961 57.233 56.287 -0.026 0.000 0.935 261 K CB -0.144 32.342 32.500 -0.022 0.000 0.715 261 K HN 0.269 nan 8.250 nan 0.000 0.439 262 A N 1.411 124.263 122.820 0.054 0.000 1.917 262 A HA -0.205 4.116 4.320 0.003 0.000 0.219 262 A C 2.322 180.043 177.584 0.227 0.000 1.182 262 A CA 2.080 54.212 52.037 0.158 0.000 0.633 262 A CB -0.771 18.277 19.000 0.081 0.000 0.819 262 A HN 0.366 nan 8.150 nan 0.000 0.448 263 A N -1.168 121.748 122.820 0.161 0.000 1.969 263 A HA -0.166 4.156 4.320 0.003 0.000 0.218 263 A C 2.053 179.809 177.584 0.286 0.000 1.169 263 A CA 1.627 53.798 52.037 0.223 0.000 0.635 263 A CB -0.411 18.706 19.000 0.196 0.000 0.810 263 A HN 0.655 nan 8.150 nan 0.000 0.445 264 Q N -1.123 118.797 119.800 0.200 0.000 2.389 264 Q HA 0.155 4.497 4.340 0.003 0.000 0.204 264 Q C 1.497 177.564 176.000 0.111 0.000 0.944 264 Q CA 0.619 56.522 55.803 0.167 0.000 0.908 264 Q CB 0.163 28.948 28.738 0.077 0.000 1.002 264 Q HN 0.672 nan 8.270 nan 0.000 0.493 265 G N -0.699 108.187 108.800 0.144 0.000 3.069 265 G HA2 0.307 4.268 3.960 0.003 0.000 0.205 265 G HA3 0.307 4.268 3.960 0.003 0.000 0.205 265 G C 0.802 175.776 174.900 0.124 0.000 1.771 265 G CA 0.215 45.373 45.100 0.097 0.000 0.739 265 G HN 0.172 nan 8.290 nan 0.000 0.784 266 A N -0.483 122.399 122.820 0.103 0.000 2.024 266 A HA 0.156 4.478 4.320 0.003 0.000 0.220 266 A C 1.534 179.015 177.584 -0.172 0.000 1.164 266 A CA 1.331 53.347 52.037 -0.035 0.000 0.643 266 A CB -0.494 18.476 19.000 -0.049 0.000 0.806 266 A HN 0.341 nan 8.150 nan 0.000 0.451 267 F N -1.381 118.631 119.950 0.103 0.000 2.708 267 F HA 0.228 4.757 4.527 0.003 0.000 0.300 267 F C 0.659 176.562 175.800 0.171 0.000 1.118 267 F CA -0.886 57.185 58.000 0.119 0.000 1.307 267 F CB -0.390 38.669 39.000 0.099 0.000 0.986 267 F HN 0.269 nan 8.300 nan 0.000 0.522 268 H N 0.508 119.699 119.070 0.201 0.000 3.157 268 H HA 0.327 4.884 4.556 0.003 0.000 0.299 268 H C 1.330 176.769 175.328 0.184 0.000 0.961 268 H CA 1.046 57.208 56.048 0.190 0.000 1.428 268 H CB 0.306 30.142 29.762 0.124 0.000 1.459 268 H HN 0.514 nan 8.280 nan 0.000 0.566 269 G N 3.953 112.636 108.800 -0.196 0.000 2.199 269 G HA2 -0.253 3.708 3.960 0.003 0.000 0.254 269 G HA3 -0.253 3.708 3.960 0.003 0.000 0.254 269 G C 0.678 175.533 174.900 -0.075 0.000 0.982 269 G CA 0.461 45.417 45.100 -0.239 0.000 0.632 269 G HN 0.519 nan 8.290 nan 0.000 0.529 270 I N -0.247 120.449 120.570 0.211 0.000 3.345 270 I HA 0.281 4.453 4.170 0.003 0.000 0.258 270 I C 1.175 177.512 176.117 0.366 0.000 1.134 270 I CA 0.558 62.022 61.300 0.274 0.000 1.457 270 I CB -0.522 37.690 38.000 0.352 0.000 1.425 270 I HN -0.002 nan 8.210 nan 0.000 0.461 271 V N 2.853 122.986 119.914 0.364 0.000 2.427 271 V HA 0.346 4.468 4.120 0.003 0.000 0.286 271 V C -0.579 175.609 176.094 0.157 0.000 1.034 271 V CA -0.479 61.943 62.300 0.203 0.000 0.893 271 V CB 2.027 33.880 31.823 0.049 0.000 0.982 271 V HN 0.218 nan 8.190 nan 0.000 0.452 272 D N 2.098 122.445 120.400 -0.088 0.000 2.449 272 D HA 0.513 5.155 4.640 0.003 0.000 0.250 272 D C -1.509 174.801 176.300 0.017 0.000 1.050 272 D CA -0.372 53.498 54.000 -0.217 0.000 1.024 272 D CB 1.997 42.264 40.800 -0.887 0.000 1.218 272 D HN 0.466 nan 8.370 nan 0.000 0.566 273 Y N 0.028 120.294 120.300 -0.056 0.000 2.470 273 Y HA 0.500 5.051 4.550 0.003 0.000 0.341 273 Y C -1.241 174.686 175.900 0.045 0.000 1.021 273 Y CA -0.398 57.703 58.100 0.002 0.000 1.025 273 Y CB 2.040 40.513 38.460 0.022 0.000 1.266 273 Y HN 0.288 nan 8.280 nan 0.000 0.448 274 T N 3.931 118.105 114.554 -0.632 0.000 2.900 274 T HA 0.386 4.738 4.350 0.003 0.000 0.303 274 T C -0.578 173.860 174.700 -0.436 0.000 1.142 274 T CA -0.460 61.455 62.100 -0.309 0.000 1.007 274 T CB 1.616 70.480 68.868 -0.006 0.000 1.156 274 T HN 0.852 nan 8.240 nan 0.000 0.490 275 E N 2.038 122.151 120.200 -0.145 0.000 2.660 275 E HA 0.303 4.655 4.350 0.003 0.000 0.216 275 E C 0.001 176.607 176.600 0.009 0.000 0.986 275 E CA -0.155 56.216 56.400 -0.049 0.000 1.037 275 E CB 0.581 30.305 29.700 0.040 0.000 1.041 275 E HN 0.479 nan 8.360 nan 0.000 0.480 276 L N 2.892 124.124 121.223 0.014 0.000 2.452 276 L HA 0.179 4.521 4.340 0.003 0.000 0.267 276 L C -1.794 175.090 176.870 0.023 0.000 1.188 276 L CA -1.655 53.195 54.840 0.016 0.000 0.821 276 L CB -0.068 41.992 42.059 0.002 0.000 1.102 276 L HN -0.125 nan 8.230 nan 0.000 0.470 277 P HA 0.244 nan 4.420 nan 0.000 0.252 277 P C -0.806 176.481 177.300 -0.021 0.000 1.727 277 P CA 0.197 63.305 63.100 0.013 0.000 1.134 277 P CB 0.159 31.862 31.700 0.006 0.000 1.876 278 L N 2.609 123.820 121.223 -0.019 0.000 2.304 278 L HA 0.676 5.018 4.340 0.003 0.000 0.268 278 L C 0.755 177.541 176.870 -0.139 0.000 1.010 278 L CA -1.263 53.490 54.840 -0.146 0.000 0.813 278 L CB 2.037 43.945 42.059 -0.251 0.000 1.315 278 L HN 0.072 nan 8.230 nan 0.000 0.445 279 V N -2.830 116.906 119.914 -0.296 0.000 3.155 279 V HA 0.426 4.548 4.120 0.003 0.000 0.313 279 V C 0.845 176.619 176.094 -0.534 0.000 1.162 279 V CA 0.006 62.147 62.300 -0.266 0.000 1.048 279 V CB 1.432 33.167 31.823 -0.146 0.000 1.092 279 V HN 0.902 nan 8.190 nan 0.000 0.447 280 S N 0.456 115.843 115.700 -0.522 0.000 2.374 280 S HA -0.201 4.270 4.470 0.003 0.000 0.227 280 S C 1.746 176.174 174.600 -0.287 0.000 1.037 280 S CA 1.943 59.808 58.200 -0.559 0.000 1.024 280 S CB -0.699 62.440 63.200 -0.102 0.000 0.861 280 S HN 1.282 nan 8.310 nan 0.000 0.456 281 V N 2.528 122.304 119.914 -0.231 0.000 2.913 281 V HA -0.103 4.019 4.120 0.003 0.000 0.260 281 V C 1.416 177.347 176.094 -0.273 0.000 1.098 281 V CA 1.906 64.102 62.300 -0.173 0.000 1.121 281 V CB -0.865 30.891 31.823 -0.112 0.000 0.714 281 V HN 0.414 nan 8.190 nan 0.000 0.487 282 D N -0.000 120.095 120.400 -0.508 0.000 2.310 282 D HA -0.101 4.540 4.640 0.003 0.000 0.212 282 D C 1.332 177.147 176.300 -0.808 0.000 0.965 282 D CA 1.321 54.904 54.000 -0.695 0.000 0.879 282 D CB -0.096 40.166 40.800 -0.897 0.000 0.921 282 D HN 0.643 nan 8.370 nan 0.000 0.510 283 F N -0.200 119.627 119.950 -0.204 0.000 2.653 283 F HA 0.151 4.680 4.527 0.003 0.000 0.304 283 F C 0.791 176.564 175.800 -0.043 0.000 1.092 283 F CA -0.967 56.966 58.000 -0.112 0.000 1.279 283 F CB -0.201 38.716 39.000 -0.137 0.000 1.044 283 F HN -0.301 nan 8.300 nan 0.000 0.564 284 N N 0.664 119.371 118.700 0.010 0.000 2.454 284 N HA -0.101 4.641 4.740 0.003 0.000 0.260 284 N C 0.520 176.004 175.510 -0.043 0.000 1.218 284 N CA 0.824 53.878 53.050 0.006 0.000 0.904 284 N CB -0.031 38.436 38.487 -0.034 0.000 1.065 284 N HN 0.294 nan 8.380 nan 0.000 0.462 285 H N 0.009 118.937 119.070 -0.237 0.000 2.958 285 H HA -0.215 4.343 4.556 0.003 0.000 0.274 285 H C -1.033 174.157 175.328 -0.230 0.000 1.184 285 H CA 1.248 56.933 56.048 -0.605 0.000 1.143 285 H CB -1.197 27.907 29.762 -1.098 0.000 1.297 285 H HN 0.642 nan 8.280 nan 0.000 0.356 286 D N 0.324 120.795 120.400 0.118 0.000 2.277 286 D HA 0.098 4.739 4.640 0.003 0.000 0.249 286 D C -1.462 175.082 176.300 0.406 0.000 1.134 286 D CA -1.331 52.830 54.000 0.269 0.000 0.863 286 D CB 1.274 42.269 40.800 0.326 0.000 1.143 286 D HN 0.228 nan 8.370 nan 0.000 0.458 287 P HA 0.048 nan 4.420 nan 0.000 0.255 287 P C -0.224 177.060 177.300 -0.027 0.000 1.248 287 P CA -0.101 63.075 63.100 0.127 0.000 0.807 287 P CB 0.160 31.855 31.700 -0.008 0.000 1.150 288 H N -0.145 118.984 119.070 0.097 0.000 2.852 288 H HA 0.120 4.678 4.556 0.003 0.000 0.362 288 H C 1.722 177.097 175.328 0.079 0.000 1.122 288 H CA 0.746 56.840 56.048 0.076 0.000 1.419 288 H CB 0.491 30.305 29.762 0.086 0.000 1.401 288 H HN -0.088 nan 8.280 nan 0.000 0.609 289 S N 1.051 116.868 115.700 0.195 0.000 2.423 289 S HA 0.111 4.583 4.470 0.003 0.000 0.231 289 S C 0.616 175.297 174.600 0.136 0.000 1.014 289 S CA 0.845 59.139 58.200 0.156 0.000 0.965 289 S CB 0.334 63.622 63.200 0.147 0.000 0.785 289 S HN 0.751 nan 8.310 nan 0.000 0.495 290 A N 0.612 123.519 122.820 0.145 0.000 2.488 290 A HA 0.712 5.034 4.320 0.003 0.000 0.298 290 A C -1.487 176.101 177.584 0.007 0.000 1.044 290 A CA -0.692 51.377 52.037 0.053 0.000 0.693 290 A CB 0.938 19.942 19.000 0.008 0.000 1.272 290 A HN 0.160 nan 8.150 nan 0.000 0.402 291 I N 2.164 122.688 120.570 -0.076 0.000 2.382 291 I HA 0.339 4.511 4.170 0.003 0.000 0.285 291 I C -0.158 175.878 176.117 -0.135 0.000 1.007 291 I CA -0.554 60.654 61.300 -0.153 0.000 1.142 291 I CB 1.850 39.671 38.000 -0.298 0.000 1.289 291 I HN 0.337 nan 8.210 nan 0.000 0.453 292 V N 4.962 124.828 119.914 -0.080 0.000 2.521 292 V HA 0.032 4.154 4.120 0.003 0.000 0.286 292 V C 0.348 176.337 176.094 -0.174 0.000 1.034 292 V CA -0.054 62.198 62.300 -0.080 0.000 1.045 292 V CB 0.804 32.682 31.823 0.092 0.000 0.974 292 V HN 0.651 nan 8.190 nan 0.000 0.480 293 D N 4.384 124.698 120.400 -0.142 0.000 2.411 293 D HA 0.216 4.858 4.640 0.003 0.000 0.225 293 D C 1.199 177.419 176.300 -0.134 0.000 1.156 293 D CA 0.274 54.231 54.000 -0.071 0.000 0.874 293 D CB 1.591 42.451 40.800 0.099 0.000 1.034 293 D HN 0.619 nan 8.370 nan 0.000 0.502 294 G N 2.446 111.063 108.800 -0.306 0.000 2.432 294 G HA2 -0.280 3.682 3.960 0.003 0.000 0.219 294 G HA3 -0.280 3.682 3.960 0.003 0.000 0.219 294 G C 1.498 176.398 174.900 -0.000 0.000 1.135 294 G CA 1.391 46.418 45.100 -0.122 0.000 0.767 294 G HN 0.579 nan 8.290 nan 0.000 0.550 295 T N -1.894 112.652 114.554 -0.014 0.000 2.977 295 T HA -0.051 4.301 4.350 0.003 0.000 0.271 295 T C 1.956 176.665 174.700 0.015 0.000 1.105 295 T CA 1.332 63.445 62.100 0.021 0.000 1.116 295 T CB -0.049 68.841 68.868 0.037 0.000 0.878 295 T HN 0.234 nan 8.240 nan 0.000 0.509 296 Q N 0.990 120.788 119.800 -0.003 0.000 2.282 296 Q HA 0.226 4.568 4.340 0.003 0.000 0.206 296 Q C 0.496 176.476 176.000 -0.034 0.000 0.878 296 Q CA 0.190 55.978 55.803 -0.024 0.000 0.944 296 Q CB 0.103 28.804 28.738 -0.062 0.000 1.100 296 Q HN 0.513 nan 8.270 nan 0.000 0.509 297 T N 2.661 117.207 114.554 -0.014 0.000 2.940 297 T HA 0.217 4.569 4.350 0.003 0.000 0.309 297 T C 0.285 174.973 174.700 -0.020 0.000 1.056 297 T CA 0.231 62.325 62.100 -0.010 0.000 1.137 297 T CB 0.590 69.476 68.868 0.030 0.000 0.976 297 T HN -0.045 nan 8.240 nan 0.000 0.547 298 R N 1.344 121.822 120.500 -0.036 0.000 2.668 298 R HA 0.620 4.962 4.340 0.003 0.000 0.272 298 R C -1.667 174.597 176.300 -0.060 0.000 1.019 298 R CA -0.766 55.308 56.100 -0.044 0.000 0.894 298 R CB 1.860 32.133 30.300 -0.044 0.000 1.228 298 R HN 0.429 nan 8.270 nan 0.000 0.460 299 V N 1.296 121.168 119.914 -0.069 0.000 2.525 299 V HA 0.384 4.506 4.120 0.003 0.000 0.299 299 V C -0.330 175.717 176.094 -0.079 0.000 1.034 299 V CA -0.711 61.534 62.300 -0.091 0.000 0.863 299 V CB 2.164 33.910 31.823 -0.128 0.000 0.999 299 V HN 0.718 nan 8.190 nan 0.000 0.423 300 S N 2.957 118.616 115.700 -0.069 0.000 2.457 300 S HA 0.552 5.024 4.470 0.003 0.000 0.289 300 S C 1.040 175.611 174.600 -0.050 0.000 1.163 300 S CA 0.208 58.376 58.200 -0.053 0.000 1.078 300 S CB 1.291 64.466 63.200 -0.042 0.000 0.987 300 S HN 1.581 nan 8.310 nan 0.000 0.482 301 G N 2.171 110.942 108.800 -0.049 0.000 2.361 301 G HA2 -0.065 3.897 3.960 0.003 0.000 0.294 301 G HA3 -0.065 3.897 3.960 0.003 0.000 0.294 301 G C 0.881 175.734 174.900 -0.079 0.000 1.004 301 G CA 0.451 45.527 45.100 -0.039 0.000 0.870 301 G HN 1.978 nan 8.290 nan 0.000 0.510 302 A N -2.931 119.794 122.820 -0.158 0.000 3.930 302 A HA -0.319 4.003 4.320 0.003 0.000 0.267 302 A C 1.085 178.344 177.584 -0.540 0.000 0.971 302 A CA 2.592 54.428 52.037 -0.334 0.000 1.197 302 A CB -1.773 17.001 19.000 -0.377 0.000 1.073 302 A HN 1.534 nan 8.150 nan 0.000 0.871 303 H N -2.906 116.115 119.070 -0.082 0.000 3.046 303 H HA 0.497 5.055 4.556 0.003 0.000 0.262 303 H C 0.095 175.369 175.328 -0.089 0.000 1.044 303 H CA 0.416 56.414 56.048 -0.083 0.000 1.209 303 H CB 0.761 30.487 29.762 -0.060 0.000 1.507 303 H HN 0.447 nan 8.280 nan 0.000 0.507 304 L N 2.272 123.489 121.223 -0.009 0.000 2.313 304 L HA 0.397 4.739 4.340 0.003 0.000 0.273 304 L C -1.109 175.720 176.870 -0.068 0.000 1.028 304 L CA -0.470 54.347 54.840 -0.038 0.000 0.871 304 L CB -0.069 41.968 42.059 -0.036 0.000 1.242 304 L HN 0.072 nan 8.230 nan 0.000 0.434 305 I N 4.414 124.939 120.570 -0.074 0.000 2.365 305 I HA 0.334 4.506 4.170 0.003 0.000 0.291 305 I C 0.153 176.228 176.117 -0.071 0.000 1.004 305 I CA -0.390 60.864 61.300 -0.077 0.000 1.311 305 I CB 1.062 39.021 38.000 -0.068 0.000 1.401 305 I HN 0.534 nan 8.210 nan 0.000 0.491 306 K N 4.588 124.948 120.400 -0.068 0.000 2.244 306 K HA 0.548 4.869 4.320 0.003 0.000 0.260 306 K C -0.872 175.687 176.600 -0.067 0.000 0.951 306 K CA -0.338 55.905 56.287 -0.072 0.000 0.826 306 K CB 1.818 34.274 32.500 -0.073 0.000 1.108 306 K HN 0.638 nan 8.250 nan 0.000 0.433 307 T N 3.660 118.167 114.554 -0.078 0.000 2.912 307 T HA 0.430 4.782 4.350 0.003 0.000 0.299 307 T C -1.784 172.829 174.700 -0.145 0.000 1.052 307 T CA -0.796 61.252 62.100 -0.086 0.000 0.996 307 T CB 1.022 69.858 68.868 -0.053 0.000 1.070 307 T HN 0.445 nan 8.240 nan 0.000 0.465 308 L N 5.615 126.718 121.223 -0.200 0.000 2.307 308 L HA 0.825 5.167 4.340 0.003 0.000 0.284 308 L C -1.164 175.451 176.870 -0.426 0.000 1.023 308 L CA -0.316 54.317 54.840 -0.345 0.000 0.810 308 L CB 1.458 43.265 42.059 -0.419 0.000 1.231 308 L HN 0.531 nan 8.230 nan 0.000 0.423 309 V N 4.031 123.656 119.914 -0.480 0.000 2.656 309 V HA 0.473 4.595 4.120 0.003 0.000 0.307 309 V C -1.038 174.782 176.094 -0.456 0.000 1.051 309 V CA -0.684 61.379 62.300 -0.395 0.000 0.893 309 V CB 1.680 33.377 31.823 -0.210 0.000 0.999 309 V HN 0.766 nan 8.190 nan 0.000 0.426 310 W N 3.122 124.236 121.300 -0.310 0.000 2.570 310 W HA 0.735 5.397 4.660 0.003 0.000 0.337 310 W C -0.113 176.264 176.519 -0.237 0.000 1.067 310 W CA -0.495 56.646 57.345 -0.340 0.000 1.229 310 W CB 1.817 30.823 29.460 -0.757 0.000 1.355 310 W HN 0.877 nan 8.180 nan 0.000 0.555 311 C N 0.104 119.509 119.300 0.175 0.000 2.985 311 C HA 0.424 4.886 4.460 0.003 0.000 0.314 311 C C -0.365 174.747 174.990 0.204 0.000 1.215 311 C CA -1.076 58.037 59.018 0.158 0.000 1.414 311 C CB 1.255 29.064 27.740 0.115 0.000 1.842 311 C HN 0.744 nan 8.230 nan 0.000 0.477 312 D N 1.991 122.525 120.400 0.223 0.000 2.455 312 D HA 0.025 4.666 4.640 0.003 0.000 0.241 312 D C 0.889 177.309 176.300 0.199 0.000 1.138 312 D CA 0.348 54.482 54.000 0.223 0.000 0.877 312 D CB 0.795 41.753 40.800 0.263 0.000 1.187 312 D HN 0.601 nan 8.370 nan 0.000 0.451 313 N N 2.821 121.627 118.700 0.177 0.000 2.184 313 N HA -0.215 4.527 4.740 0.003 0.000 0.190 313 N C 0.910 176.512 175.510 0.153 0.000 1.011 313 N CA 1.495 54.634 53.050 0.149 0.000 0.867 313 N CB 0.105 38.674 38.487 0.136 0.000 0.993 313 N HN 0.699 nan 8.380 nan 0.000 0.433 314 E N -2.669 117.660 120.200 0.214 0.000 2.576 314 E HA 0.013 4.365 4.350 0.003 0.000 0.214 314 E C 1.383 178.154 176.600 0.285 0.000 0.859 314 E CA -0.309 56.243 56.400 0.253 0.000 1.399 314 E CB -0.556 29.279 29.700 0.226 0.000 1.374 314 E HN 0.261 nan 8.360 nan 0.000 0.718 315 W N 2.807 124.142 121.300 0.057 0.000 2.418 315 W HA 0.024 4.686 4.660 0.003 0.000 0.292 315 W C 1.801 178.304 176.519 -0.027 0.000 1.213 315 W CA 1.951 59.274 57.345 -0.037 0.000 1.283 315 W CB 0.078 29.448 29.460 -0.151 0.000 1.119 315 W HN 0.135 nan 8.180 nan 0.000 0.542 316 G N 0.314 109.170 108.800 0.093 0.000 2.421 316 G HA2 -0.356 3.606 3.960 0.003 0.000 0.216 316 G HA3 -0.356 3.606 3.960 0.003 0.000 0.216 316 G C 1.434 176.310 174.900 -0.040 0.000 1.171 316 G CA 0.912 46.007 45.100 -0.008 0.000 0.775 316 G HN 0.334 nan 8.290 nan 0.000 0.543 317 F N 2.174 122.079 119.950 -0.076 0.000 2.126 317 F HA -0.027 4.502 4.527 0.003 0.000 0.299 317 F C 2.863 178.578 175.800 -0.142 0.000 1.096 317 F CA 1.488 59.446 58.000 -0.069 0.000 1.255 317 F CB 0.050 39.047 39.000 -0.006 0.000 0.997 317 F HN 0.236 nan 8.300 nan 0.000 0.479 318 A N 0.191 122.870 122.820 -0.235 0.000 1.972 318 A HA -0.211 4.111 4.320 0.003 0.000 0.219 318 A C 2.016 179.290 177.584 -0.516 0.000 1.169 318 A CA 1.849 53.648 52.037 -0.396 0.000 0.635 318 A CB -0.879 17.919 19.000 -0.337 0.000 0.810 318 A HN 0.546 nan 8.150 nan 0.000 0.446 319 N N -0.813 117.544 118.700 -0.572 0.000 2.300 319 N HA -0.077 4.664 4.740 0.003 0.000 0.179 319 N C 1.715 176.956 175.510 -0.448 0.000 1.016 319 N CA 0.624 53.347 53.050 -0.545 0.000 0.876 319 N CB -0.150 37.995 38.487 -0.569 0.000 0.979 319 N HN 0.270 nan 8.380 nan 0.000 0.432 320 R N 0.818 121.076 120.500 -0.404 0.000 2.115 320 R HA 0.114 4.456 4.340 0.003 0.000 0.226 320 R C 2.103 178.143 176.300 -0.433 0.000 1.100 320 R CA 0.388 56.261 56.100 -0.378 0.000 0.980 320 R CB -0.550 29.629 30.300 -0.201 0.000 0.875 320 R HN 0.282 nan 8.270 nan 0.000 0.445 321 M N 0.562 119.850 119.600 -0.521 0.000 2.108 321 M HA -0.174 4.307 4.480 0.003 0.000 0.257 321 M C 2.268 178.357 176.300 -0.352 0.000 1.071 321 M CA 1.594 56.621 55.300 -0.455 0.000 1.093 321 M CB -0.793 31.530 32.600 -0.462 0.000 1.345 321 M HN 0.089 nan 8.290 nan 0.000 0.403 322 L N -0.784 120.217 121.223 -0.370 0.000 2.131 322 L HA -0.176 4.166 4.340 0.003 0.000 0.206 322 L C 2.111 178.767 176.870 -0.358 0.000 1.087 322 L CA 0.689 55.332 54.840 -0.328 0.000 0.767 322 L CB -0.714 41.151 42.059 -0.323 0.000 0.917 322 L HN 0.238 nan 8.230 nan 0.000 0.441 323 D N -0.190 119.906 120.400 -0.507 0.000 2.097 323 D HA -0.154 4.488 4.640 0.003 0.000 0.195 323 D C 2.145 178.125 176.300 -0.533 0.000 0.989 323 D CA 1.828 55.369 54.000 -0.764 0.000 0.827 323 D CB -0.269 39.589 40.800 -1.569 0.000 0.966 323 D HN 0.235 nan 8.370 nan 0.000 0.456 324 T N 0.498 114.838 114.554 -0.356 0.000 2.788 324 T HA -0.114 4.238 4.350 0.003 0.000 0.268 324 T C 2.052 176.707 174.700 -0.076 0.000 1.044 324 T CA 1.536 63.606 62.100 -0.049 0.000 1.139 324 T CB -0.443 68.407 68.868 -0.030 0.000 0.867 324 T HN 0.131 nan 8.240 nan 0.000 0.454 325 T N 2.158 116.619 114.554 -0.155 0.000 2.708 325 T HA -0.050 4.302 4.350 0.003 0.000 0.266 325 T C 1.867 176.503 174.700 -0.107 0.000 1.037 325 T CA 0.892 62.906 62.100 -0.142 0.000 1.146 325 T CB -0.456 68.301 68.868 -0.184 0.000 0.865 325 T HN 0.106 nan 8.240 nan 0.000 0.435 326 L N 1.157 122.307 121.223 -0.122 0.000 2.083 326 L HA 0.066 4.408 4.340 0.003 0.000 0.209 326 L C 2.525 179.382 176.870 -0.020 0.000 1.083 326 L CA 1.828 56.617 54.840 -0.085 0.000 0.752 326 L CB -0.948 41.044 42.059 -0.112 0.000 0.899 326 L HN 0.226 nan 8.230 nan 0.000 0.433 327 A N -1.081 121.752 122.820 0.022 0.000 1.929 327 A HA -0.179 4.143 4.320 0.003 0.000 0.216 327 A C 2.249 179.861 177.584 0.046 0.000 1.176 327 A CA 1.759 53.844 52.037 0.079 0.000 0.628 327 A CB -0.479 18.632 19.000 0.185 0.000 0.816 327 A HN 0.488 nan 8.150 nan 0.000 0.444 328 M N -0.351 119.263 119.600 0.022 0.000 2.159 328 M HA -0.144 4.338 4.480 0.003 0.000 0.263 328 M C 2.290 178.598 176.300 0.013 0.000 1.063 328 M CA 1.495 56.803 55.300 0.014 0.000 1.110 328 M CB -0.311 32.280 32.600 -0.016 0.000 1.374 328 M HN 0.443 nan 8.290 nan 0.000 0.411 329 A N -1.108 121.715 122.820 0.005 0.000 2.206 329 A HA -0.040 4.282 4.320 0.003 0.000 0.211 329 A C 2.072 179.712 177.584 0.094 0.000 1.158 329 A CA 1.371 53.428 52.037 0.032 0.000 0.761 329 A CB -0.606 18.395 19.000 0.002 0.000 0.801 329 A HN 0.406 nan 8.150 nan 0.000 0.473 330 T N -0.843 113.753 114.554 0.070 0.000 2.983 330 T HA -0.004 4.348 4.350 0.003 0.000 0.250 330 T C 1.830 176.595 174.700 0.107 0.000 1.037 330 T CA 1.372 63.523 62.100 0.085 0.000 1.142 330 T CB -0.138 68.757 68.868 0.045 0.000 0.876 330 T HN 0.493 nan 8.240 nan 0.000 0.455 331 V N 0.464 120.422 119.914 0.073 0.000 3.380 331 V HA 0.325 4.447 4.120 0.003 0.000 0.268 331 V C 2.410 178.523 176.094 0.030 0.000 1.168 331 V CA 0.945 63.278 62.300 0.055 0.000 1.156 331 V CB -1.356 30.492 31.823 0.043 0.000 0.785 331 V HN 0.360 nan 8.190 nan 0.000 0.487 332 A N -0.119 122.719 122.820 0.030 0.000 2.015 332 A HA 0.186 4.508 4.320 0.003 0.000 0.219 332 A C 1.035 178.499 177.584 -0.200 0.000 1.163 332 A CA 1.041 53.033 52.037 -0.076 0.000 0.646 332 A CB -0.512 18.437 19.000 -0.084 0.000 0.806 332 A HN 0.565 nan 8.150 nan 0.000 0.448 333 F N 0.000 119.935 119.950 -0.024 0.000 2.286 333 F HA 0.000 4.529 4.527 0.004 0.000 0.279 333 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 333 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 333 F HN 0.000 nan 8.300 nan 0.000 0.574