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 1t36_1_F DATA FIRST_RESID 2 DATA SEQUENCE IKSALLVLED GTQFHGRAIG ATGSAVGEVV FNTSMTGYQE ILTDPSYSRQ DATA SEQUENCE IVTLTYPHIG NVGTNDADEE SSQVHAQGLV IRDLPLIASN FRNTEDLSSY DATA SEQUENCE LKRHNIVAIA DIDTRKLTRL LREKGAQNGC IIAGDNPDAA LALEKARAFP DATA SEQUENCE GLNGMDLAKE VTTAEAYSWT QGSWTLTGGL PEAKKEDELP FHVVAYDFGA DATA SEQUENCE KRNILRMLVD RGCRLTIVPA QTSAEDVLKM NPDGIFLSNG PGDPAPDDYA DATA SEQUENCE ITAIQKFLET DIPVFGICLG HQLLALASGA KTVKMKFGHH GGNHPVKDVE DATA SEQUENCE KNVVMITAQN HGFAVDEATL PANLRVTHKS LFDGTLQGIH RTDKPAFSFQ DATA SEQUENCE GHPEASPGPH DAAPLFDHFI ELIEQYRKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.122 176.117 0.008 0.000 1.063 2 I CA 0.000 61.303 61.300 0.006 0.000 1.566 2 I CB 0.000 38.003 38.000 0.005 0.000 1.214 3 K N 5.808 126.213 120.400 0.009 0.000 2.484 3 K HA 0.455 4.775 4.320 0.000 0.000 0.226 3 K C -0.315 176.293 176.600 0.013 0.000 1.031 3 K CA -0.498 55.795 56.287 0.009 0.000 1.026 3 K CB 1.114 33.618 32.500 0.007 0.000 1.412 3 K HN 0.580 nan 8.250 nan 0.000 0.492 4 S N 0.960 116.670 115.700 0.018 0.000 2.562 4 S HA 0.521 4.991 4.470 0.000 0.000 0.281 4 S C 0.042 174.657 174.600 0.025 0.000 1.333 4 S CA -0.923 57.294 58.200 0.029 0.000 1.052 4 S CB 1.411 64.633 63.200 0.038 0.000 0.884 4 S HN 0.550 nan 8.310 nan 0.000 0.506 5 A N 1.581 124.420 122.820 0.031 0.000 2.539 5 A HA 0.827 5.147 4.320 0.000 0.000 0.296 5 A C -1.255 176.337 177.584 0.014 0.000 1.073 5 A CA -0.862 51.184 52.037 0.015 0.000 0.700 5 A CB 1.504 20.504 19.000 0.001 0.000 1.296 5 A HN 1.095 nan 8.150 nan 0.000 0.405 6 L N 1.252 122.463 121.223 -0.019 0.000 2.493 6 L HA 0.836 5.176 4.340 0.000 0.000 0.265 6 L C -1.996 174.834 176.870 -0.066 0.000 0.954 6 L CA -0.483 54.310 54.840 -0.079 0.000 0.844 6 L CB 1.948 43.960 42.059 -0.079 0.000 1.302 6 L HN 0.844 nan 8.230 nan 0.000 0.405 7 L N 5.707 126.901 121.223 -0.048 0.000 2.333 7 L HA 0.890 5.230 4.340 0.000 0.000 0.280 7 L C -1.501 175.407 176.870 0.064 0.000 1.004 7 L CA -0.294 54.549 54.840 0.004 0.000 0.820 7 L CB 1.941 43.994 42.059 -0.009 0.000 1.247 7 L HN 0.484 nan 8.230 nan 0.000 0.416 8 V N 5.946 125.880 119.914 0.032 0.000 2.656 8 V HA 0.500 4.620 4.120 0.000 0.000 0.307 8 V C -0.061 176.069 176.094 0.060 0.000 1.051 8 V CA -0.599 61.728 62.300 0.046 0.000 0.893 8 V CB 1.850 33.671 31.823 -0.004 0.000 0.999 8 V HN 0.692 nan 8.190 nan 0.000 0.426 9 L N 2.357 123.636 121.223 0.094 0.000 2.375 9 L HA 0.486 4.826 4.340 0.000 0.000 0.268 9 L C 1.569 178.474 176.870 0.057 0.000 1.058 9 L CA -0.475 54.413 54.840 0.079 0.000 0.803 9 L CB 1.185 43.316 42.059 0.120 0.000 1.212 9 L HN 0.675 nan 8.230 nan 0.000 0.451 10 E N 0.883 121.117 120.200 0.058 0.000 2.164 10 E HA -0.310 4.040 4.350 0.000 0.000 0.206 10 E C 1.119 177.747 176.600 0.046 0.000 1.032 10 E CA 2.101 58.536 56.400 0.058 0.000 0.832 10 E CB 0.018 29.759 29.700 0.068 0.000 0.742 10 E HN 0.793 nan 8.360 nan 0.000 0.460 11 D N -1.310 119.117 120.400 0.046 0.000 2.371 11 D HA -0.065 4.575 4.640 0.000 0.000 0.221 11 D C 1.312 177.624 176.300 0.020 0.000 0.986 11 D CA 1.170 55.191 54.000 0.034 0.000 0.899 11 D CB 0.217 41.039 40.800 0.037 0.000 0.902 11 D HN 0.310 nan 8.370 nan 0.000 0.530 12 G N -0.853 107.958 108.800 0.018 0.000 2.254 12 G HA2 -0.251 3.709 3.960 0.000 0.000 0.225 12 G HA3 -0.251 3.709 3.960 0.000 0.000 0.225 12 G C 0.481 175.368 174.900 -0.022 0.000 1.003 12 G CA 0.154 45.255 45.100 0.001 0.000 0.622 12 G HN 0.476 nan 8.290 nan 0.000 0.507 13 T N 2.179 116.719 114.554 -0.024 0.000 2.905 13 T HA 0.411 4.761 4.350 0.000 0.000 0.299 13 T C 0.240 174.857 174.700 -0.138 0.000 1.024 13 T CA 0.730 62.767 62.100 -0.104 0.000 1.151 13 T CB 1.018 69.838 68.868 -0.079 0.000 0.987 13 T HN 0.509 nan 8.240 nan 0.000 0.535 14 Q N 1.464 121.078 119.800 -0.310 0.000 2.337 14 Q HA 0.547 4.887 4.340 0.000 0.000 0.266 14 Q C -1.219 174.447 176.000 -0.557 0.000 1.023 14 Q CA -0.561 55.060 55.803 -0.303 0.000 0.829 14 Q CB 1.749 30.374 28.738 -0.188 0.000 1.306 14 Q HN 0.603 nan 8.270 nan 0.000 0.449 15 F N 1.686 121.484 119.950 -0.255 0.000 2.496 15 F HA 0.320 4.847 4.527 0.000 0.000 0.341 15 F C -0.098 175.522 175.800 -0.300 0.000 1.134 15 F CA -0.774 57.118 58.000 -0.180 0.000 0.968 15 F CB 1.227 40.160 39.000 -0.113 0.000 1.205 15 F HN 0.406 nan 8.300 nan 0.000 0.436 16 H N 2.301 121.422 119.070 0.086 0.000 2.488 16 H HA 0.678 5.234 4.556 0.000 0.000 0.322 16 H C 0.244 175.600 175.328 0.046 0.000 1.078 16 H CA -0.224 55.852 56.048 0.047 0.000 1.260 16 H CB 1.721 31.487 29.762 0.007 0.000 1.425 16 H HN 0.882 nan 8.280 nan 0.000 0.471 17 G N 2.357 111.224 108.800 0.113 0.000 3.000 17 G HA2 0.310 4.270 3.960 0.000 0.000 0.170 17 G HA3 0.310 4.270 3.960 0.000 0.000 0.170 17 G C -0.917 174.006 174.900 0.039 0.000 1.160 17 G CA -0.760 44.380 45.100 0.066 0.000 0.945 17 G HN 0.560 nan 8.290 nan 0.000 0.593 18 R N -0.530 119.979 120.500 0.015 0.000 2.744 18 R HA 0.747 5.088 4.340 0.000 0.000 0.279 18 R C -0.580 175.719 176.300 -0.001 0.000 0.977 18 R CA -0.269 55.837 56.100 0.009 0.000 0.906 18 R CB 1.909 32.213 30.300 0.007 0.000 1.197 18 R HN 0.829 nan 8.270 nan 0.000 0.463 19 A N 3.814 126.635 122.820 0.002 0.000 2.450 19 A HA 0.333 4.653 4.320 0.000 0.000 0.255 19 A C 0.827 178.409 177.584 -0.004 0.000 1.096 19 A CA -0.536 51.499 52.037 -0.003 0.000 0.778 19 A CB -0.305 18.696 19.000 0.001 0.000 1.031 19 A HN 0.870 nan 8.150 nan 0.000 0.494 20 I N -0.097 120.468 120.570 -0.008 0.000 4.338 20 I HA 0.455 4.625 4.170 0.000 0.000 0.329 20 I C 0.732 176.852 176.117 0.005 0.000 1.378 20 I CA 0.216 61.513 61.300 -0.004 0.000 1.170 20 I CB 0.314 38.305 38.000 -0.015 0.000 1.206 20 I HN 0.545 nan 8.210 nan 0.000 0.432 21 G N 1.184 109.986 108.800 0.003 0.000 3.286 21 G HA2 0.764 4.724 3.960 0.000 0.000 0.166 21 G HA3 0.764 4.724 3.960 0.000 0.000 0.166 21 G C -0.321 174.582 174.900 0.006 0.000 1.155 21 G CA -0.112 44.993 45.100 0.009 0.000 0.871 21 G HN 0.314 nan 8.290 nan 0.000 0.637 22 A N -0.946 121.875 122.820 0.002 0.000 2.327 22 A HA 0.618 4.938 4.320 0.000 0.000 0.255 22 A C 0.436 178.019 177.584 -0.003 0.000 1.099 22 A CA 0.180 52.217 52.037 -0.001 0.000 0.801 22 A CB -0.059 18.938 19.000 -0.004 0.000 1.062 22 A HN 0.510 nan 8.150 nan 0.000 0.496 23 T N -0.035 114.517 114.554 -0.002 0.000 2.909 23 T HA 0.639 4.989 4.350 0.000 0.000 0.286 23 T C 0.637 175.335 174.700 -0.003 0.000 1.002 23 T CA 0.821 62.920 62.100 -0.002 0.000 1.074 23 T CB 1.163 70.031 68.868 -0.000 0.000 0.984 23 T HN 2.024 nan 8.240 nan 0.000 0.495 24 G N 1.485 110.283 108.800 -0.003 0.000 2.265 24 G HA2 0.261 4.221 3.960 0.000 0.000 0.246 24 G HA3 0.261 4.221 3.960 0.000 0.000 0.246 24 G C -0.599 174.296 174.900 -0.008 0.000 1.299 24 G CA -0.178 44.920 45.100 -0.004 0.000 1.117 24 G HN 1.282 nan 8.290 nan 0.000 0.485 25 S N -0.663 115.031 115.700 -0.010 0.000 2.570 25 S HA 0.999 5.469 4.470 0.000 0.000 0.286 25 S C -0.289 174.294 174.600 -0.027 0.000 1.099 25 S CA 0.779 58.968 58.200 -0.019 0.000 0.913 25 S CB 1.784 64.976 63.200 -0.013 0.000 1.085 25 S HN 2.526 nan 8.310 nan 0.000 0.480 26 A N 1.736 124.529 122.820 -0.046 0.000 2.475 26 A HA 0.855 5.175 4.320 0.000 0.000 0.301 26 A C -1.239 176.277 177.584 -0.113 0.000 1.059 26 A CA -0.762 51.234 52.037 -0.068 0.000 0.710 26 A CB 1.746 20.706 19.000 -0.066 0.000 1.288 26 A HN 1.421 nan 8.150 nan 0.000 0.408 27 V N 0.404 120.211 119.914 -0.178 0.000 2.733 27 V HA 0.928 5.048 4.120 0.000 0.000 0.306 27 V C 0.354 176.053 176.094 -0.657 0.000 1.084 27 V CA 0.225 62.316 62.300 -0.349 0.000 0.905 27 V CB 1.264 32.914 31.823 -0.288 0.000 1.010 27 V HN 2.010 nan 8.190 nan 0.000 0.424 28 G N 2.554 110.861 108.800 -0.821 0.000 2.320 28 G HA2 0.444 4.404 3.960 0.000 0.000 0.296 28 G HA3 0.444 4.404 3.960 0.000 0.000 0.296 28 G C -1.549 173.116 174.900 -0.391 0.000 1.306 28 G CA -0.665 43.905 45.100 -0.884 0.000 0.836 28 G HN 0.825 nan 8.290 nan 0.000 0.517 29 E N -0.476 119.683 120.200 -0.069 0.000 2.360 29 E HA 0.449 4.800 4.350 0.000 0.000 0.269 29 E C -0.090 176.501 176.600 -0.015 0.000 1.022 29 E CA -0.465 55.961 56.400 0.044 0.000 0.887 29 E CB 1.086 30.867 29.700 0.135 0.000 0.990 29 E HN 0.323 nan 8.360 nan 0.000 0.426 30 V N 5.422 125.328 119.914 -0.013 0.000 2.509 30 V HA 0.356 4.476 4.120 0.000 0.000 0.284 30 V C 0.182 176.260 176.094 -0.025 0.000 1.047 30 V CA -0.393 61.886 62.300 -0.036 0.000 0.952 30 V CB 0.850 32.645 31.823 -0.046 0.000 0.988 30 V HN 0.576 nan 8.190 nan 0.000 0.469 31 V N 2.302 122.171 119.914 -0.075 0.000 3.159 31 V HA 0.831 4.951 4.120 0.000 0.000 0.308 31 V C -0.981 175.052 176.094 -0.101 0.000 1.190 31 V CA -1.058 61.149 62.300 -0.155 0.000 1.037 31 V CB 2.087 33.669 31.823 -0.401 0.000 1.060 31 V HN 0.777 nan 8.190 nan 0.000 0.437 32 F N 0.738 120.601 119.950 -0.144 0.000 2.546 32 F HA 0.838 5.365 4.527 0.000 0.000 0.320 32 F C -0.721 175.069 175.800 -0.015 0.000 1.076 32 F CA -0.849 57.094 58.000 -0.095 0.000 0.928 32 F CB 1.843 40.797 39.000 -0.078 0.000 1.189 32 F HN 0.728 nan 8.300 nan 0.000 0.465 33 N N 1.176 119.984 118.700 0.181 0.000 2.295 33 N HA 0.191 4.931 4.740 0.000 0.000 0.293 33 N C 0.055 175.723 175.510 0.262 0.000 1.040 33 N CA -0.109 53.053 53.050 0.187 0.000 0.840 33 N CB 2.297 40.841 38.487 0.095 0.000 1.468 33 N HN 0.928 nan 8.380 nan 0.000 0.478 34 T N -0.913 113.823 114.554 0.303 0.000 3.129 34 T HA 0.135 4.485 4.350 0.000 0.000 0.251 34 T C 0.164 174.985 174.700 0.202 0.000 1.117 34 T CA -0.126 62.136 62.100 0.269 0.000 1.034 34 T CB -0.340 68.710 68.868 0.304 0.000 0.968 34 T HN 0.294 nan 8.240 nan 0.000 0.526 35 S N 1.850 117.658 115.700 0.179 0.000 2.498 35 S HA 0.303 4.773 4.470 0.000 0.000 0.281 35 S C 1.042 175.717 174.600 0.124 0.000 1.265 35 S CA -0.430 57.851 58.200 0.135 0.000 1.071 35 S CB 0.679 63.950 63.200 0.118 0.000 0.894 35 S HN 0.387 nan 8.310 nan 0.000 0.491 36 M N 2.036 121.664 119.600 0.047 0.000 2.419 36 M HA -0.024 4.456 4.480 0.000 0.000 0.264 36 M C 0.872 177.126 176.300 -0.076 0.000 1.082 36 M CA 0.665 55.907 55.300 -0.095 0.000 1.119 36 M CB -0.089 32.355 32.600 -0.261 0.000 1.398 36 M HN 0.785 nan 8.290 nan 0.000 0.453 37 T N -4.216 110.342 114.554 0.007 0.000 2.865 37 T HA 0.668 5.018 4.350 0.000 0.000 0.294 37 T C 0.576 175.290 174.700 0.024 0.000 1.119 37 T CA -0.178 61.938 62.100 0.027 0.000 1.007 37 T CB 1.906 70.753 68.868 -0.034 0.000 1.225 37 T HN 0.274 nan 8.240 nan 0.000 0.515 38 G N 0.433 109.186 108.800 -0.079 0.000 2.132 38 G HA2 -0.308 3.652 3.960 0.000 0.000 0.228 38 G HA3 -0.308 3.652 3.960 0.000 0.000 0.228 38 G C 0.445 175.265 174.900 -0.133 0.000 1.000 38 G CA 0.716 45.723 45.100 -0.154 0.000 0.693 38 G HN 1.315 nan 8.290 nan 0.000 0.515 39 Y N -1.198 119.084 120.300 -0.031 0.000 2.151 39 Y HA -0.184 4.366 4.550 0.000 0.000 0.284 39 Y C 2.537 178.399 175.900 -0.063 0.000 1.166 39 Y CA 2.030 60.106 58.100 -0.040 0.000 1.163 39 Y CB -0.661 37.780 38.460 -0.032 0.000 0.974 39 Y HN 0.470 nan 8.280 nan 0.000 0.511 40 Q N 0.910 120.451 119.800 -0.431 0.000 2.084 40 Q HA -0.243 4.098 4.340 0.000 0.000 0.202 40 Q C 1.713 177.634 176.000 -0.133 0.000 0.978 40 Q CA 2.154 57.794 55.803 -0.272 0.000 0.844 40 Q CB -0.097 28.372 28.738 -0.448 0.000 0.898 40 Q HN 0.647 nan 8.270 nan 0.000 0.426 41 E N 0.508 120.618 120.200 -0.150 0.000 2.153 41 E HA -0.127 4.223 4.350 0.000 0.000 0.194 41 E C 1.822 178.442 176.600 0.034 0.000 0.988 41 E CA 1.237 57.602 56.400 -0.058 0.000 0.811 41 E CB -0.026 29.631 29.700 -0.071 0.000 0.746 41 E HN 0.447 nan 8.360 nan 0.000 0.466 42 I N 0.074 120.667 120.570 0.038 0.000 2.233 42 I HA -0.216 3.954 4.170 0.000 0.000 0.243 42 I C 1.969 178.157 176.117 0.120 0.000 1.093 42 I CA 0.761 62.131 61.300 0.116 0.000 1.380 42 I CB -0.067 37.953 38.000 0.034 0.000 1.067 42 I HN 0.108 nan 8.210 nan 0.000 0.413 43 L N 0.321 121.576 121.223 0.053 0.000 2.131 43 L HA -0.191 4.149 4.340 0.000 0.000 0.210 43 L C 2.334 179.286 176.870 0.135 0.000 1.092 43 L CA 1.806 56.684 54.840 0.063 0.000 0.759 43 L CB -0.751 41.352 42.059 0.072 0.000 0.903 43 L HN 0.429 nan 8.230 nan 0.000 0.435 44 T N -4.891 109.747 114.554 0.140 0.000 3.144 44 T HA 0.014 4.364 4.350 0.000 0.000 0.249 44 T C 0.459 175.327 174.700 0.279 0.000 1.089 44 T CA -0.418 61.784 62.100 0.169 0.000 0.989 44 T CB -0.256 68.681 68.868 0.114 0.000 0.992 44 T HN 0.015 nan 8.240 nan 0.000 0.540 45 D N 2.815 123.389 120.400 0.289 0.000 2.317 45 D HA 0.216 4.857 4.640 0.000 0.000 0.252 45 D C -1.581 174.850 176.300 0.218 0.000 1.174 45 D CA -2.593 51.546 54.000 0.232 0.000 0.866 45 D CB 1.848 42.764 40.800 0.194 0.000 1.127 45 D HN 0.005 nan 8.370 nan 0.000 0.467 46 P HA -0.075 nan 4.420 nan 0.000 0.222 46 P C 1.005 178.209 177.300 -0.162 0.000 1.147 46 P CA 0.650 63.535 63.100 -0.359 0.000 0.790 46 P CB 0.215 31.607 31.700 -0.512 0.000 0.780 47 S N -1.690 113.933 115.700 -0.128 0.000 2.469 47 S HA -0.121 4.349 4.470 0.000 0.000 0.238 47 S C 0.968 175.443 174.600 -0.208 0.000 0.998 47 S CA 0.885 58.978 58.200 -0.179 0.000 0.957 47 S CB -0.963 62.099 63.200 -0.230 0.000 0.764 47 S HN 0.237 nan 8.310 nan 0.000 0.514 48 Y N 1.517 121.867 120.300 0.083 0.000 2.461 48 Y HA 0.356 4.906 4.550 0.000 0.000 0.277 48 Y C 1.219 177.180 175.900 0.101 0.000 1.182 48 Y CA -0.957 57.196 58.100 0.088 0.000 1.276 48 Y CB -0.388 38.119 38.460 0.078 0.000 1.087 48 Y HN 0.048 nan 8.280 nan 0.000 0.519 49 S N 1.403 117.220 115.700 0.196 0.000 2.544 49 S HA 0.066 4.536 4.470 0.000 0.000 0.290 49 S C 0.753 175.456 174.600 0.171 0.000 1.276 49 S CA -0.014 58.298 58.200 0.186 0.000 1.075 49 S CB 0.040 63.305 63.200 0.109 0.000 0.849 49 S HN 0.545 nan 8.310 nan 0.000 0.494 50 R N 1.053 121.650 120.500 0.162 0.000 3.840 50 R HA -0.134 4.206 4.340 0.000 0.000 0.464 50 R C -0.388 175.973 176.300 0.102 0.000 0.986 50 R CA 1.212 57.400 56.100 0.146 0.000 1.305 50 R CB -2.382 28.048 30.300 0.216 0.000 1.950 50 R HN 0.819 nan 8.270 nan 0.000 0.526 51 Q N 0.248 120.119 119.800 0.119 0.000 2.235 51 Q HA 0.630 4.970 4.340 0.000 0.000 0.256 51 Q C 0.049 176.055 176.000 0.010 0.000 0.951 51 Q CA -0.725 55.127 55.803 0.082 0.000 0.890 51 Q CB 1.748 30.586 28.738 0.167 0.000 1.279 51 Q HN 0.113 nan 8.270 nan 0.000 0.444 52 I N 2.339 122.880 120.570 -0.048 0.000 2.297 52 I HA 0.199 4.369 4.170 0.000 0.000 0.291 52 I C -0.655 175.397 176.117 -0.108 0.000 1.033 52 I CA -0.658 60.591 61.300 -0.085 0.000 1.253 52 I CB 1.176 39.110 38.000 -0.110 0.000 1.396 52 I HN 0.256 nan 8.210 nan 0.000 0.476 53 V N 5.836 125.663 119.914 -0.144 0.000 2.439 53 V HA 0.327 4.447 4.120 0.000 0.000 0.282 53 V C 0.287 176.282 176.094 -0.165 0.000 1.039 53 V CA -0.252 61.920 62.300 -0.214 0.000 0.913 53 V CB 1.573 33.179 31.823 -0.361 0.000 0.983 53 V HN 0.686 nan 8.190 nan 0.000 0.460 54 T N 6.556 121.030 114.554 -0.133 0.000 2.797 54 T HA 0.672 5.022 4.350 0.000 0.000 0.279 54 T C -0.421 174.253 174.700 -0.044 0.000 0.991 54 T CA -0.360 61.681 62.100 -0.099 0.000 0.979 54 T CB 1.138 69.953 68.868 -0.089 0.000 0.943 54 T HN 0.334 nan 8.240 nan 0.000 0.444 55 L N 2.464 123.658 121.223 -0.048 0.000 2.325 55 L HA 0.413 4.753 4.340 0.000 0.000 0.278 55 L C 1.935 178.811 176.870 0.011 0.000 1.023 55 L CA -0.796 54.051 54.840 0.013 0.000 0.811 55 L CB 1.729 43.799 42.059 0.017 0.000 1.249 55 L HN 0.851 nan 8.230 nan 0.000 0.431 56 T N -1.176 113.423 114.554 0.076 0.000 2.942 56 T HA -0.117 4.233 4.350 0.000 0.000 0.265 56 T C 0.594 175.314 174.700 0.033 0.000 1.062 56 T CA 0.505 62.624 62.100 0.031 0.000 1.139 56 T CB -0.217 68.685 68.868 0.057 0.000 0.883 56 T HN 0.321 nan 8.240 nan 0.000 0.468 57 Y N 5.060 125.356 120.300 -0.007 0.000 2.569 57 Y HA 0.259 4.809 4.550 0.000 0.000 0.332 57 Y C -1.497 174.359 175.900 -0.072 0.000 1.120 57 Y CA -3.074 55.015 58.100 -0.019 0.000 1.416 57 Y CB 0.851 39.327 38.460 0.026 0.000 1.210 57 Y HN -0.021 nan 8.280 nan 0.000 0.528 58 P HA -0.226 nan 4.420 nan 0.000 0.215 58 P C -0.198 176.659 177.300 -0.738 0.000 1.163 58 P CA 1.706 64.338 63.100 -0.779 0.000 0.894 58 P CB 0.037 31.246 31.700 -0.818 0.000 0.791 59 H N 0.213 118.860 119.070 -0.704 0.000 2.911 59 H HA 0.227 4.783 4.556 0.000 0.000 0.273 59 H C 0.263 175.522 175.328 -0.116 0.000 1.157 59 H CA -0.171 55.717 56.048 -0.267 0.000 1.402 59 H CB -0.108 29.607 29.762 -0.078 0.000 1.463 59 H HN 0.080 nan 8.280 nan 0.000 0.475 60 I N 1.466 121.973 120.570 -0.104 0.000 2.362 60 I HA 0.233 4.403 4.170 0.000 0.000 0.289 60 I C 1.167 176.987 176.117 -0.496 0.000 0.994 60 I CA -0.110 60.998 61.300 -0.319 0.000 1.158 60 I CB 1.524 39.330 38.000 -0.325 0.000 1.315 60 I HN 0.847 nan 8.210 nan 0.000 0.451 61 G N 5.041 113.329 108.800 -0.853 0.000 2.164 61 G HA2 -0.221 3.739 3.960 0.000 0.000 0.154 61 G HA3 -0.221 3.739 3.960 0.000 0.000 0.154 61 G C 0.694 175.561 174.900 -0.055 0.000 1.014 61 G CA -0.341 44.469 45.100 -0.484 0.000 0.683 61 G HN 0.501 nan 8.290 nan 0.000 0.500 62 N N 0.225 118.943 118.700 0.030 0.000 2.166 62 N HA -0.061 4.679 4.740 0.000 0.000 0.186 62 N C 2.226 177.801 175.510 0.108 0.000 1.019 62 N CA 2.027 55.127 53.050 0.083 0.000 0.856 62 N CB -0.094 38.460 38.487 0.113 0.000 0.993 62 N HN 1.114 nan 8.380 nan 0.000 0.426 63 V N -3.051 116.980 119.914 0.194 0.000 3.099 63 V HA 0.563 4.683 4.120 0.000 0.000 0.356 63 V C 1.058 177.185 176.094 0.055 0.000 1.364 63 V CA -0.065 62.285 62.300 0.083 0.000 1.229 63 V CB -0.367 31.465 31.823 0.015 0.000 1.227 63 V HN 0.270 nan 8.190 nan 0.000 0.493 64 G N 1.830 110.697 108.800 0.112 0.000 2.578 64 G HA2 -0.180 3.780 3.960 0.000 0.000 0.284 64 G HA3 -0.180 3.780 3.960 0.000 0.000 0.284 64 G C 0.167 175.061 174.900 -0.010 0.000 1.283 64 G CA 0.993 46.126 45.100 0.055 0.000 0.944 64 G HN 1.813 nan 8.290 nan 0.000 0.558 65 T N -2.326 112.157 114.554 -0.118 0.000 2.865 65 T HA 0.715 5.065 4.350 0.000 0.000 0.294 65 T C -0.602 173.979 174.700 -0.199 0.000 1.119 65 T CA 0.069 62.007 62.100 -0.271 0.000 1.007 65 T CB 2.266 70.818 68.868 -0.526 0.000 1.225 65 T HN 2.291 nan 8.240 nan 0.000 0.515 66 N N -1.272 117.302 118.700 -0.209 0.000 2.555 66 N HA 0.314 5.054 4.740 0.000 0.000 0.265 66 N C -0.433 175.040 175.510 -0.062 0.000 1.135 66 N CA -0.753 52.234 53.050 -0.105 0.000 0.925 66 N CB 0.962 39.380 38.487 -0.115 0.000 1.662 66 N HN 0.362 nan 8.380 nan 0.000 0.489 67 D N 0.984 121.396 120.400 0.020 0.000 2.149 67 D HA -0.208 4.432 4.640 0.000 0.000 0.194 67 D C 1.854 178.175 176.300 0.035 0.000 1.001 67 D CA 2.247 56.284 54.000 0.061 0.000 0.849 67 D CB -0.604 40.250 40.800 0.089 0.000 0.939 67 D HN 0.746 nan 8.370 nan 0.000 0.449 68 A N 0.677 123.506 122.820 0.014 0.000 2.076 68 A HA -0.182 4.138 4.320 0.000 0.000 0.220 68 A C 1.338 178.852 177.584 -0.117 0.000 1.160 68 A CA 1.498 53.528 52.037 -0.013 0.000 0.653 68 A CB -0.202 18.786 19.000 -0.020 0.000 0.801 68 A HN 0.024 nan 8.150 nan 0.000 0.455 69 D N 0.153 120.463 120.400 -0.151 0.000 2.325 69 D HA 0.120 4.760 4.640 0.000 0.000 0.225 69 D C -0.170 176.061 176.300 -0.115 0.000 1.096 69 D CA 0.122 54.004 54.000 -0.198 0.000 0.844 69 D CB 0.094 40.720 40.800 -0.289 0.000 0.925 69 D HN 0.590 nan 8.370 nan 0.000 0.513 70 E N 0.804 120.987 120.200 -0.028 0.000 2.167 70 E HA 0.097 4.447 4.350 0.000 0.000 0.284 70 E C 0.701 177.338 176.600 0.061 0.000 1.016 70 E CA -0.201 56.224 56.400 0.043 0.000 0.817 70 E CB 1.406 31.174 29.700 0.113 0.000 1.080 70 E HN -0.113 nan 8.360 nan 0.000 0.397 71 E N 1.066 121.306 120.200 0.068 0.000 2.478 71 E HA 0.008 4.358 4.350 0.000 0.000 0.194 71 E C 0.167 176.830 176.600 0.106 0.000 1.045 71 E CA 0.266 56.709 56.400 0.072 0.000 0.868 71 E CB 0.427 30.165 29.700 0.063 0.000 0.885 71 E HN 0.489 nan 8.360 nan 0.000 0.505 72 S N -2.298 113.489 115.700 0.146 0.000 2.636 72 S HA 0.217 4.687 4.470 0.000 0.000 0.268 72 S C 1.034 175.742 174.600 0.180 0.000 1.159 72 S CA 0.005 58.316 58.200 0.185 0.000 0.815 72 S CB 1.042 64.405 63.200 0.272 0.000 1.130 72 S HN -0.082 nan 8.310 nan 0.000 0.471 73 S N 0.950 116.758 115.700 0.182 0.000 2.372 73 S HA -0.157 4.313 4.470 0.000 0.000 0.227 73 S C 0.999 175.671 174.600 0.120 0.000 1.044 73 S CA 1.690 59.973 58.200 0.139 0.000 1.050 73 S CB -1.081 62.190 63.200 0.118 0.000 0.901 73 S HN 1.048 nan 8.310 nan 0.000 0.447 74 Q N -0.372 119.455 119.800 0.045 0.000 2.873 74 Q HA 0.686 5.026 4.340 0.000 0.000 0.297 74 Q C -1.347 174.551 176.000 -0.170 0.000 1.064 74 Q CA -1.088 54.697 55.803 -0.030 0.000 0.816 74 Q CB 1.510 30.152 28.738 -0.159 0.000 1.481 74 Q HN 0.037 nan 8.270 nan 0.000 0.488 75 V N 2.174 121.984 119.914 -0.173 0.000 2.408 75 V HA 0.084 4.204 4.120 0.000 0.000 0.267 75 V C 0.624 176.593 176.094 -0.209 0.000 1.047 75 V CA -0.215 61.986 62.300 -0.164 0.000 0.937 75 V CB 0.492 32.187 31.823 -0.213 0.000 0.999 75 V HN 0.736 nan 8.190 nan 0.000 0.472 76 H N 3.086 122.216 119.070 0.101 0.000 2.520 76 H HA 0.271 4.827 4.556 0.000 0.000 0.279 76 H C 1.394 176.793 175.328 0.117 0.000 0.990 76 H CA 0.743 56.861 56.048 0.116 0.000 1.288 76 H CB 0.481 30.323 29.762 0.133 0.000 1.446 76 H HN 0.685 nan 8.280 nan 0.000 0.538 77 A N 1.385 124.329 122.820 0.207 0.000 2.531 77 A HA -0.061 4.259 4.320 0.000 0.000 0.236 77 A C 1.517 179.143 177.584 0.070 0.000 1.062 77 A CA 0.073 52.186 52.037 0.128 0.000 0.760 77 A CB 0.433 19.444 19.000 0.017 0.000 0.995 77 A HN 0.302 nan 8.150 nan 0.000 0.501 78 Q N 0.949 120.779 119.800 0.049 0.000 2.245 78 Q HA 0.268 4.608 4.340 0.000 0.000 0.201 78 Q C 0.701 176.688 176.000 -0.021 0.000 0.955 78 Q CA 1.573 57.383 55.803 0.013 0.000 0.870 78 Q CB 0.138 28.868 28.738 -0.014 0.000 0.945 78 Q HN 1.103 nan 8.270 nan 0.000 0.461 79 G N -0.922 107.856 108.800 -0.038 0.000 2.623 79 G HA2 0.493 4.453 3.960 0.000 0.000 0.290 79 G HA3 0.493 4.453 3.960 0.000 0.000 0.290 79 G C -2.377 172.482 174.900 -0.068 0.000 1.437 79 G CA -0.636 44.432 45.100 -0.053 0.000 0.798 79 G HN 0.101 nan 8.290 nan 0.000 0.488 80 L N 0.365 121.547 121.223 -0.070 0.000 2.408 80 L HA 0.831 5.171 4.340 0.000 0.000 0.268 80 L C -1.090 175.723 176.870 -0.096 0.000 0.986 80 L CA -0.771 54.018 54.840 -0.084 0.000 0.820 80 L CB 2.354 44.377 42.059 -0.060 0.000 1.303 80 L HN 0.436 nan 8.230 nan 0.000 0.411 81 V N 6.308 126.151 119.914 -0.118 0.000 2.444 81 V HA 0.598 4.718 4.120 0.000 0.000 0.294 81 V C -0.085 175.927 176.094 -0.136 0.000 1.022 81 V CA -0.394 61.823 62.300 -0.139 0.000 0.850 81 V CB 1.314 33.024 31.823 -0.187 0.000 0.992 81 V HN 0.773 nan 8.190 nan 0.000 0.426 82 I N 1.760 122.252 120.570 -0.130 0.000 3.074 82 I HA 0.725 4.895 4.170 0.000 0.000 0.310 82 I C 0.701 176.734 176.117 -0.140 0.000 1.153 82 I CA -1.002 60.215 61.300 -0.138 0.000 0.993 82 I CB 2.468 40.384 38.000 -0.139 0.000 1.237 82 I HN 0.410 nan 8.210 nan 0.000 0.443 83 R N 1.489 121.885 120.500 -0.172 0.000 2.066 83 R HA 0.217 4.557 4.340 0.000 0.000 0.224 83 R C -0.084 176.115 176.300 -0.169 0.000 1.122 83 R CA 1.574 57.566 56.100 -0.180 0.000 0.974 83 R CB 0.005 30.167 30.300 -0.230 0.000 0.871 83 R HN 0.878 nan 8.270 nan 0.000 0.435 84 D N -0.524 119.756 120.400 -0.200 0.000 2.990 84 D HA 0.143 4.783 4.640 0.000 0.000 0.227 84 D C -1.679 174.588 176.300 -0.055 0.000 1.249 84 D CA -0.671 53.255 54.000 -0.122 0.000 0.891 84 D CB 1.555 42.263 40.800 -0.153 0.000 1.647 84 D HN 0.047 nan 8.370 nan 0.000 0.530 85 L N 5.447 126.656 121.223 -0.024 0.000 2.262 85 L HA 0.470 4.810 4.340 0.000 0.000 0.288 85 L C -2.301 174.577 176.870 0.015 0.000 1.035 85 L CA -1.412 53.413 54.840 -0.025 0.000 0.820 85 L CB 1.180 43.217 42.059 -0.037 0.000 1.204 85 L HN 0.191 nan 8.230 nan 0.000 0.424 86 P HA -0.024 nan 4.420 nan 0.000 0.269 86 P C 0.798 178.089 177.300 -0.014 0.000 1.209 86 P CA -0.422 62.674 63.100 -0.007 0.000 0.776 86 P CB 0.814 32.484 31.700 -0.051 0.000 0.876 87 L N 1.817 123.030 121.223 -0.017 0.000 2.081 87 L HA -0.080 4.260 4.340 0.000 0.000 0.212 87 L C 1.397 178.263 176.870 -0.007 0.000 1.080 87 L CA 1.705 56.540 54.840 -0.010 0.000 0.754 87 L CB -1.088 40.964 42.059 -0.011 0.000 0.893 87 L HN 0.516 nan 8.230 nan 0.000 0.433 88 I N -5.797 114.766 120.570 -0.011 0.000 3.195 88 I HA 0.693 4.863 4.170 0.000 0.000 0.313 88 I C -0.588 175.529 176.117 -0.000 0.000 1.237 88 I CA -1.243 60.056 61.300 -0.001 0.000 0.963 88 I CB 1.887 39.889 38.000 0.003 0.000 1.278 88 I HN -0.246 nan 8.210 nan 0.000 0.460 89 A N 1.608 124.434 122.820 0.011 0.000 2.303 89 A HA 0.732 5.052 4.320 0.000 0.000 0.317 89 A C -0.134 177.462 177.584 0.020 0.000 1.149 89 A CA -0.444 51.605 52.037 0.020 0.000 0.822 89 A CB 1.125 20.140 19.000 0.024 0.000 1.131 89 A HN 0.758 nan 8.150 nan 0.000 0.493 90 S N 2.127 117.842 115.700 0.024 0.000 2.356 90 S HA 0.430 4.900 4.470 0.000 0.000 0.171 90 S C -1.187 173.439 174.600 0.042 0.000 1.399 90 S CA -0.678 57.541 58.200 0.032 0.000 1.225 90 S CB -0.385 62.832 63.200 0.028 0.000 1.271 90 S HN 0.872 nan 8.310 nan 0.000 0.427 91 N N 2.577 121.297 118.700 0.035 0.000 2.516 91 N HA 0.144 4.884 4.740 0.000 0.000 0.268 91 N C 0.565 176.073 175.510 -0.004 0.000 1.096 91 N CA -0.570 52.496 53.050 0.026 0.000 0.954 91 N CB 0.886 39.337 38.487 -0.059 0.000 1.676 91 N HN 0.390 nan 8.380 nan 0.000 0.490 92 F N 3.573 123.545 119.950 0.036 0.000 2.154 92 F HA 0.008 4.535 4.527 0.000 0.000 0.301 92 F C 1.662 177.491 175.800 0.049 0.000 1.087 92 F CA 1.045 59.070 58.000 0.042 0.000 1.274 92 F CB -0.083 38.944 39.000 0.046 0.000 1.009 92 F HN 0.405 nan 8.300 nan 0.000 0.485 93 R N 0.637 120.523 120.500 -1.024 0.000 2.240 93 R HA -0.016 4.324 4.340 0.000 0.000 0.203 93 R C 0.437 176.579 176.300 -0.264 0.000 1.011 93 R CA 0.436 56.162 56.100 -0.623 0.000 1.007 93 R CB -0.846 29.026 30.300 -0.714 0.000 0.911 93 R HN 0.331 nan 8.270 nan 0.000 0.468 94 N N 1.391 119.968 118.700 -0.204 0.000 2.458 94 N HA -0.080 4.660 4.740 0.000 0.000 0.258 94 N C 0.697 176.177 175.510 -0.048 0.000 1.219 94 N CA 0.723 53.708 53.050 -0.108 0.000 0.902 94 N CB 0.992 39.442 38.487 -0.062 0.000 1.076 94 N HN 0.087 nan 8.380 nan 0.000 0.455 95 T N -0.244 114.292 114.554 -0.030 0.000 2.975 95 T HA 0.223 4.573 4.350 0.000 0.000 0.257 95 T C 0.136 174.857 174.700 0.035 0.000 1.003 95 T CA -0.348 61.759 62.100 0.011 0.000 0.932 95 T CB -0.108 68.775 68.868 0.025 0.000 1.087 95 T HN 0.640 nan 8.240 nan 0.000 0.512 96 E N 1.830 122.048 120.200 0.031 0.000 2.381 96 E HA 0.218 4.569 4.350 0.000 0.000 0.286 96 E C -1.647 174.987 176.600 0.056 0.000 0.960 96 E CA -0.819 55.620 56.400 0.066 0.000 0.793 96 E CB 1.489 31.270 29.700 0.135 0.000 1.225 96 E HN 0.368 nan 8.360 nan 0.000 0.420 97 D N 3.915 124.352 120.400 0.062 0.000 2.400 97 D HA -0.060 4.580 4.640 0.000 0.000 0.238 97 D C 1.145 177.497 176.300 0.088 0.000 1.157 97 D CA -0.418 53.616 54.000 0.056 0.000 0.889 97 D CB 1.363 42.189 40.800 0.044 0.000 1.199 97 D HN 0.419 nan 8.370 nan 0.000 0.436 98 L N 2.593 123.857 121.223 0.068 0.000 2.012 98 L HA -0.225 4.115 4.340 0.000 0.000 0.210 98 L C 2.553 179.500 176.870 0.128 0.000 1.073 98 L CA 2.218 57.113 54.840 0.091 0.000 0.748 98 L CB -1.303 40.760 42.059 0.007 0.000 0.891 98 L HN 0.678 nan 8.230 nan 0.000 0.431 99 S N -1.489 114.254 115.700 0.073 0.000 2.370 99 S HA -0.219 4.251 4.470 0.000 0.000 0.226 99 S C 2.142 176.800 174.600 0.096 0.000 1.033 99 S CA 1.752 59.992 58.200 0.066 0.000 1.011 99 S CB -0.435 62.786 63.200 0.036 0.000 0.852 99 S HN 0.655 nan 8.310 nan 0.000 0.457 100 S N -0.264 115.502 115.700 0.110 0.000 2.368 100 S HA -0.095 4.375 4.470 0.000 0.000 0.225 100 S C 1.540 176.237 174.600 0.163 0.000 1.030 100 S CA 1.443 59.711 58.200 0.114 0.000 0.999 100 S CB -0.614 62.647 63.200 0.102 0.000 0.844 100 S HN 0.755 nan 8.310 nan 0.000 0.459 101 Y N 2.001 122.343 120.300 0.071 0.000 2.242 101 Y HA -0.037 4.513 4.550 0.000 0.000 0.291 101 Y C 1.850 177.837 175.900 0.144 0.000 1.137 101 Y CA 1.169 59.342 58.100 0.121 0.000 1.181 101 Y CB -0.310 38.200 38.460 0.083 0.000 0.989 101 Y HN 0.149 nan 8.280 nan 0.000 0.527 102 L N -0.095 121.249 121.223 0.201 0.000 2.027 102 L HA -0.238 4.102 4.340 0.000 0.000 0.206 102 L C 2.449 179.340 176.870 0.036 0.000 1.074 102 L CA 1.711 56.606 54.840 0.091 0.000 0.745 102 L CB -0.531 41.581 42.059 0.089 0.000 0.898 102 L HN 0.106 nan 8.230 nan 0.000 0.433 103 K N -0.245 120.180 120.400 0.042 0.000 2.063 103 K HA -0.238 4.082 4.320 0.000 0.000 0.208 103 K C 2.232 178.825 176.600 -0.011 0.000 1.048 103 K CA 1.418 57.715 56.287 0.016 0.000 0.928 103 K CB -0.217 32.297 32.500 0.022 0.000 0.713 103 K HN 0.180 nan 8.250 nan 0.000 0.442 104 R N 0.630 121.120 120.500 -0.017 0.000 2.096 104 R HA -0.170 4.170 4.340 0.000 0.000 0.240 104 R C 1.409 177.601 176.300 -0.180 0.000 1.139 104 R CA 1.621 57.667 56.100 -0.089 0.000 0.952 104 R CB -0.189 30.061 30.300 -0.084 0.000 0.854 104 R HN 0.405 nan 8.270 nan 0.000 0.436 105 H N 0.549 119.467 119.070 -0.253 0.000 2.536 105 H HA 0.077 4.633 4.556 0.000 0.000 0.276 105 H C -0.078 175.166 175.328 -0.139 0.000 1.019 105 H CA -0.032 55.872 56.048 -0.240 0.000 1.159 105 H CB -0.062 29.480 29.762 -0.368 0.000 1.373 105 H HN 0.332 nan 8.280 nan 0.000 0.584 106 N N 1.273 119.963 118.700 -0.017 0.000 2.688 106 N HA -0.172 4.568 4.740 0.000 0.000 0.258 106 N C -0.768 174.742 175.510 -0.000 0.000 1.016 106 N CA 0.496 53.538 53.050 -0.014 0.000 0.747 106 N CB -0.867 37.605 38.487 -0.026 0.000 0.895 106 N HN 0.331 nan 8.380 nan 0.000 0.543 107 I N 0.888 121.462 120.570 0.006 0.000 2.377 107 I HA 0.284 4.454 4.170 0.000 0.000 0.293 107 I C 0.854 176.970 176.117 -0.003 0.000 0.987 107 I CA -0.726 60.575 61.300 0.002 0.000 1.185 107 I CB 1.712 39.714 38.000 0.004 0.000 1.341 107 I HN -0.250 nan 8.210 nan 0.000 0.455 108 V N 5.523 125.430 119.914 -0.012 0.000 2.461 108 V HA 0.696 4.816 4.120 0.000 0.000 0.275 108 V C 0.481 176.559 176.094 -0.025 0.000 1.047 108 V CA -0.313 61.976 62.300 -0.017 0.000 0.955 108 V CB 1.035 32.844 31.823 -0.022 0.000 0.988 108 V HN 0.929 nan 8.190 nan 0.000 0.471 109 A N 5.743 128.548 122.820 -0.024 0.000 2.549 109 A HA 0.880 5.200 4.320 0.000 0.000 0.297 109 A C -1.169 176.395 177.584 -0.034 0.000 1.061 109 A CA -0.499 51.519 52.037 -0.033 0.000 0.690 109 A CB 1.651 20.636 19.000 -0.025 0.000 1.287 109 A HN 0.842 nan 8.150 nan 0.000 0.402 110 I N 0.879 121.420 120.570 -0.048 0.000 2.689 110 I HA 0.838 5.008 4.170 0.000 0.000 0.299 110 I C -0.129 175.954 176.117 -0.056 0.000 1.059 110 I CA -0.637 60.636 61.300 -0.044 0.000 1.055 110 I CB 2.008 39.981 38.000 -0.045 0.000 1.243 110 I HN 1.016 nan 8.210 nan 0.000 0.425 111 A N 3.663 126.457 122.820 -0.044 0.000 2.475 111 A HA 0.692 5.012 4.320 0.000 0.000 0.281 111 A C -0.606 176.955 177.584 -0.037 0.000 1.263 111 A CA -0.165 51.839 52.037 -0.055 0.000 0.776 111 A CB 0.977 19.945 19.000 -0.053 0.000 1.347 111 A HN 0.803 nan 8.150 nan 0.000 0.443 112 D N -1.697 118.674 120.400 -0.048 0.000 3.017 112 D HA -0.157 4.483 4.640 0.000 0.000 0.220 112 D C -0.111 176.184 176.300 -0.007 0.000 1.141 112 D CA 1.719 55.701 54.000 -0.030 0.000 0.848 112 D CB -2.073 38.721 40.800 -0.010 0.000 1.102 112 D HN 0.909 nan 8.370 nan 0.000 0.427 113 I N -3.518 117.041 120.570 -0.018 0.000 2.982 113 I HA 0.541 4.711 4.170 0.000 0.000 0.312 113 I C 0.288 176.414 176.117 0.016 0.000 1.041 113 I CA -0.838 60.487 61.300 0.041 0.000 1.053 113 I CB 1.347 39.389 38.000 0.069 0.000 1.248 113 I HN -0.309 nan 8.210 nan 0.000 0.471 114 D N 2.370 122.838 120.400 0.113 0.000 2.508 114 D HA 0.070 4.710 4.640 0.000 0.000 0.224 114 D C 1.285 177.598 176.300 0.022 0.000 1.171 114 D CA 0.251 54.292 54.000 0.069 0.000 1.006 114 D CB 0.460 41.332 40.800 0.121 0.000 1.073 114 D HN 0.799 nan 8.370 nan 0.000 0.513 115 T N 0.421 114.917 114.554 -0.098 0.000 2.881 115 T HA -0.206 4.144 4.350 0.000 0.000 0.270 115 T C 1.869 176.472 174.700 -0.162 0.000 1.068 115 T CA 0.673 62.667 62.100 -0.177 0.000 1.131 115 T CB 0.068 68.832 68.868 -0.174 0.000 0.871 115 T HN 0.305 nan 8.240 nan 0.000 0.479 116 R N 1.588 122.017 120.500 -0.118 0.000 2.073 116 R HA -0.068 4.272 4.340 0.000 0.000 0.234 116 R C 2.639 178.874 176.300 -0.108 0.000 1.134 116 R CA 1.653 57.675 56.100 -0.129 0.000 0.952 116 R CB -0.268 29.969 30.300 -0.105 0.000 0.850 116 R HN 0.543 nan 8.270 nan 0.000 0.433 117 K N 0.444 120.833 120.400 -0.018 0.000 2.057 117 K HA -0.183 4.138 4.320 0.000 0.000 0.207 117 K C 2.110 178.748 176.600 0.063 0.000 1.049 117 K CA 1.392 57.705 56.287 0.043 0.000 0.931 117 K CB -0.254 32.325 32.500 0.132 0.000 0.714 117 K HN 0.151 nan 8.250 nan 0.000 0.440 118 L N 1.901 123.154 121.223 0.050 0.000 1.970 118 L HA -0.179 4.161 4.340 0.000 0.000 0.212 118 L C 2.063 178.838 176.870 -0.160 0.000 1.071 118 L CA 2.296 57.080 54.840 -0.094 0.000 0.751 118 L CB -1.179 40.578 42.059 -0.503 0.000 0.889 118 L HN 0.265 nan 8.230 nan 0.000 0.432 119 T N -0.044 114.340 114.554 -0.282 0.000 2.635 119 T HA -0.233 4.117 4.350 0.000 0.000 0.267 119 T C 1.982 176.373 174.700 -0.514 0.000 1.040 119 T CA 1.855 63.618 62.100 -0.561 0.000 1.156 119 T CB -0.285 68.142 68.868 -0.736 0.000 0.863 119 T HN 0.358 nan 8.240 nan 0.000 0.430 120 R N 0.179 120.484 120.500 -0.325 0.000 2.091 120 R HA -0.065 4.275 4.340 0.000 0.000 0.238 120 R C 2.422 178.623 176.300 -0.166 0.000 1.136 120 R CA 1.104 57.060 56.100 -0.241 0.000 0.959 120 R CB -0.749 29.460 30.300 -0.152 0.000 0.856 120 R HN 0.236 nan 8.270 nan 0.000 0.437 121 L N 1.345 122.512 121.223 -0.094 0.000 1.989 121 L HA -0.177 4.163 4.340 0.000 0.000 0.211 121 L C 2.133 178.986 176.870 -0.029 0.000 1.071 121 L CA 1.678 56.502 54.840 -0.026 0.000 0.749 121 L CB -0.657 41.431 42.059 0.049 0.000 0.890 121 L HN 0.136 nan 8.230 nan 0.000 0.431 122 L N -0.696 120.502 121.223 -0.041 0.000 2.042 122 L HA -0.239 4.101 4.340 0.000 0.000 0.210 122 L C 2.800 179.659 176.870 -0.019 0.000 1.076 122 L CA 1.766 56.629 54.840 0.037 0.000 0.749 122 L CB -0.660 41.505 42.059 0.176 0.000 0.893 122 L HN 0.370 nan 8.230 nan 0.000 0.432 123 R N -0.024 120.320 120.500 -0.259 0.000 2.073 123 R HA -0.140 4.200 4.340 0.000 0.000 0.229 123 R C 2.108 178.344 176.300 -0.106 0.000 1.120 123 R CA 1.194 56.978 56.100 -0.528 0.000 0.967 123 R CB 0.003 29.922 30.300 -0.634 0.000 0.862 123 R HN 0.285 nan 8.270 nan 0.000 0.436 124 E N 0.942 121.101 120.200 -0.068 0.000 2.046 124 E HA -0.126 4.225 4.350 0.000 0.000 0.190 124 E C 1.492 178.121 176.600 0.050 0.000 0.982 124 E CA 1.385 57.786 56.400 0.002 0.000 0.800 124 E CB 0.058 29.746 29.700 -0.020 0.000 0.756 124 E HN 0.303 nan 8.360 nan 0.000 0.449 125 K N -0.370 120.060 120.400 0.049 0.000 2.358 125 K HA 0.231 4.551 4.320 0.000 0.000 0.197 125 K C 0.397 177.053 176.600 0.092 0.000 1.025 125 K CA 0.393 56.717 56.287 0.062 0.000 1.104 125 K CB 1.077 33.604 32.500 0.045 0.000 0.855 125 K HN 0.209 nan 8.250 nan 0.000 0.531 126 G N 1.224 110.110 108.800 0.143 0.000 2.829 126 G HA2 -0.181 3.780 3.960 0.000 0.000 0.628 126 G HA3 -0.181 3.780 3.960 0.000 0.000 0.628 126 G C -0.216 174.772 174.900 0.148 0.000 1.412 126 G CA -0.751 44.461 45.100 0.186 0.000 0.864 126 G HN 0.322 nan 8.290 nan 0.000 0.544 127 A N 0.200 123.108 122.820 0.147 0.000 2.586 127 A HA 0.493 4.813 4.320 0.000 0.000 0.231 127 A C 0.715 178.348 177.584 0.082 0.000 1.055 127 A CA 1.628 53.729 52.037 0.107 0.000 0.756 127 A CB 0.203 19.243 19.000 0.066 0.000 0.988 127 A HN 1.004 nan 8.150 nan 0.000 0.509 128 Q N 0.407 120.253 119.800 0.077 0.000 2.418 128 Q HA 0.274 4.614 4.340 0.000 0.000 0.282 128 Q C -1.280 174.764 176.000 0.074 0.000 1.044 128 Q CA -1.066 54.782 55.803 0.075 0.000 0.813 128 Q CB 1.820 30.599 28.738 0.069 0.000 1.428 128 Q HN 0.852 nan 8.270 nan 0.000 0.402 129 N N -0.079 118.680 118.700 0.099 0.000 2.515 129 N HA 0.644 5.384 4.740 0.000 0.000 0.279 129 N C -0.431 175.094 175.510 0.025 0.000 1.164 129 N CA 0.076 53.182 53.050 0.094 0.000 0.982 129 N CB 1.612 40.256 38.487 0.261 0.000 1.170 129 N HN 0.737 nan 8.380 nan 0.000 0.474 130 G N -1.223 107.541 108.800 -0.061 0.000 2.727 130 G HA2 0.547 4.507 3.960 0.000 0.000 0.289 130 G HA3 0.547 4.507 3.960 0.000 0.000 0.289 130 G C -1.641 173.194 174.900 -0.108 0.000 1.418 130 G CA -0.397 44.670 45.100 -0.055 0.000 0.818 130 G HN 0.662 nan 8.290 nan 0.000 0.486 131 C N 0.265 119.524 119.300 -0.067 0.000 2.701 131 C HA 0.781 5.241 4.460 0.000 0.000 0.336 131 C C -0.843 174.112 174.990 -0.058 0.000 1.123 131 C CA -0.717 58.255 59.018 -0.077 0.000 1.326 131 C CB -0.265 27.445 27.740 -0.051 0.000 1.833 131 C HN 0.612 nan 8.230 nan 0.000 0.473 132 I N 5.883 126.413 120.570 -0.066 0.000 2.412 132 I HA 0.545 4.715 4.170 0.000 0.000 0.296 132 I C -0.328 175.766 176.117 -0.038 0.000 0.987 132 I CA -0.440 60.829 61.300 -0.052 0.000 1.180 132 I CB 1.591 39.556 38.000 -0.059 0.000 1.340 132 I HN 0.524 nan 8.210 nan 0.000 0.455 133 I N 5.633 126.186 120.570 -0.029 0.000 2.439 133 I HA 0.491 4.662 4.170 0.000 0.000 0.283 133 I C -0.255 175.856 176.117 -0.010 0.000 1.023 133 I CA -0.461 60.829 61.300 -0.017 0.000 1.100 133 I CB 1.759 39.754 38.000 -0.009 0.000 1.238 133 I HN 0.592 nan 8.210 nan 0.000 0.445 134 A N 5.091 127.906 122.820 -0.008 0.000 2.273 134 A HA 0.941 5.261 4.320 0.000 0.000 0.315 134 A C 0.041 177.626 177.584 0.001 0.000 1.256 134 A CA -0.281 51.754 52.037 -0.003 0.000 0.851 134 A CB 0.921 19.917 19.000 -0.006 0.000 1.172 134 A HN 0.890 nan 8.150 nan 0.000 0.508 135 G N 0.615 109.419 108.800 0.006 0.000 2.430 135 G HA2 0.383 4.343 3.960 0.000 0.000 0.300 135 G HA3 0.383 4.343 3.960 0.000 0.000 0.300 135 G C -0.256 174.650 174.900 0.011 0.000 1.330 135 G CA -0.196 44.909 45.100 0.007 0.000 0.813 135 G HN 0.313 nan 8.290 nan 0.000 0.487 136 D N -0.176 120.230 120.400 0.010 0.000 2.087 136 D HA -0.067 4.573 4.640 0.000 0.000 0.192 136 D C 0.506 176.814 176.300 0.014 0.000 0.993 136 D CA 1.373 55.379 54.000 0.010 0.000 0.828 136 D CB 0.169 40.973 40.800 0.008 0.000 0.968 136 D HN 0.286 nan 8.370 nan 0.000 0.448 137 N N 0.658 119.367 118.700 0.015 0.000 2.716 137 N HA 0.225 4.965 4.740 0.000 0.000 0.253 137 N C -2.651 172.872 175.510 0.022 0.000 1.170 137 N CA -0.871 52.191 53.050 0.019 0.000 0.807 137 N CB 2.017 40.513 38.487 0.015 0.000 1.183 137 N HN -0.049 nan 8.380 nan 0.000 0.524 138 P HA 0.091 nan 4.420 nan 0.000 0.271 138 P C -0.752 176.567 177.300 0.032 0.000 1.220 138 P CA -0.130 62.986 63.100 0.025 0.000 0.768 138 P CB 0.760 32.474 31.700 0.023 0.000 0.848 139 D N 1.963 122.376 120.400 0.022 0.000 2.380 139 D HA 0.343 4.984 4.640 0.000 0.000 0.230 139 D C 1.171 177.483 176.300 0.019 0.000 1.154 139 D CA -0.403 53.610 54.000 0.022 0.000 0.859 139 D CB 0.961 41.771 40.800 0.017 0.000 1.045 139 D HN 0.281 nan 8.370 nan 0.000 0.495 140 A N 4.275 127.112 122.820 0.029 0.000 1.865 140 A HA -0.080 4.240 4.320 0.000 0.000 0.217 140 A C 2.172 179.765 177.584 0.014 0.000 1.191 140 A CA 1.920 53.969 52.037 0.020 0.000 0.623 140 A CB -0.941 18.085 19.000 0.045 0.000 0.826 140 A HN 0.661 nan 8.150 nan 0.000 0.444 141 A N -0.518 122.313 122.820 0.018 0.000 1.892 141 A HA -0.152 4.168 4.320 0.000 0.000 0.218 141 A C 2.186 179.780 177.584 0.016 0.000 1.188 141 A CA 1.991 54.037 52.037 0.016 0.000 0.631 141 A CB -0.736 18.273 19.000 0.016 0.000 0.822 141 A HN 0.857 nan 8.150 nan 0.000 0.447 142 L N -0.504 120.728 121.223 0.015 0.000 2.083 142 L HA -0.035 4.305 4.340 0.000 0.000 0.209 142 L C 2.643 179.522 176.870 0.014 0.000 1.083 142 L CA 2.135 56.984 54.840 0.015 0.000 0.752 142 L CB -0.688 41.379 42.059 0.014 0.000 0.899 142 L HN 0.351 nan 8.230 nan 0.000 0.433 143 A N -0.522 122.303 122.820 0.008 0.000 1.877 143 A HA -0.204 4.116 4.320 0.000 0.000 0.216 143 A C 2.233 179.822 177.584 0.009 0.000 1.186 143 A CA 1.917 53.955 52.037 0.001 0.000 0.620 143 A CB -1.083 17.911 19.000 -0.010 0.000 0.822 143 A HN 0.469 nan 8.150 nan 0.000 0.443 144 L N 0.123 121.353 121.223 0.012 0.000 2.012 144 L HA -0.177 4.163 4.340 0.000 0.000 0.210 144 L C 2.247 179.133 176.870 0.028 0.000 1.073 144 L CA 2.713 57.565 54.840 0.019 0.000 0.748 144 L CB -0.780 41.288 42.059 0.016 0.000 0.891 144 L HN 0.616 nan 8.230 nan 0.000 0.431 145 E N -0.497 119.719 120.200 0.027 0.000 2.023 145 E HA -0.282 4.068 4.350 0.000 0.000 0.196 145 E C 2.161 178.789 176.600 0.047 0.000 1.003 145 E CA 1.726 58.146 56.400 0.034 0.000 0.809 145 E CB -0.073 29.644 29.700 0.028 0.000 0.755 145 E HN 0.491 nan 8.360 nan 0.000 0.449 146 K N -0.101 120.324 120.400 0.042 0.000 2.103 146 K HA -0.178 4.143 4.320 0.000 0.000 0.207 146 K C 2.136 178.787 176.600 0.085 0.000 1.048 146 K CA 1.005 57.325 56.287 0.056 0.000 0.930 146 K CB -0.168 32.350 32.500 0.030 0.000 0.716 146 K HN 0.149 nan 8.250 nan 0.000 0.444 147 A N 1.701 124.556 122.820 0.059 0.000 1.877 147 A HA -0.163 4.157 4.320 0.000 0.000 0.216 147 A C 2.070 179.731 177.584 0.129 0.000 1.186 147 A CA 1.302 53.381 52.037 0.070 0.000 0.620 147 A CB -0.337 18.685 19.000 0.036 0.000 0.822 147 A HN 0.222 nan 8.150 nan 0.000 0.443 148 R N -0.709 119.848 120.500 0.095 0.000 2.153 148 R HA 0.101 4.441 4.340 0.000 0.000 0.218 148 R C 2.252 178.610 176.300 0.097 0.000 1.072 148 R CA 0.826 56.980 56.100 0.090 0.000 0.990 148 R CB -0.292 30.043 30.300 0.058 0.000 0.889 148 R HN 0.495 nan 8.270 nan 0.000 0.452 149 A N 1.079 123.963 122.820 0.107 0.000 2.066 149 A HA -0.075 4.245 4.320 0.000 0.000 0.218 149 A C 0.741 178.399 177.584 0.122 0.000 1.157 149 A CA 0.046 52.140 52.037 0.096 0.000 0.670 149 A CB -0.376 18.677 19.000 0.088 0.000 0.804 149 A HN 0.298 nan 8.150 nan 0.000 0.453 150 F N 1.429 121.390 119.950 0.019 0.000 2.590 150 F HA 0.144 4.672 4.527 0.000 0.000 0.389 150 F C -1.102 174.711 175.800 0.023 0.000 1.049 150 F CA -1.575 56.438 58.000 0.022 0.000 1.199 150 F CB 0.885 39.899 39.000 0.023 0.000 1.058 150 F HN 0.069 nan 8.300 nan 0.000 0.556 151 P HA 0.048 nan 4.420 nan 0.000 0.219 151 P C 0.350 177.332 177.300 -0.530 0.000 1.146 151 P CA 1.464 64.256 63.100 -0.512 0.000 0.808 151 P CB -0.280 31.165 31.700 -0.424 0.000 0.779 152 G N -0.977 107.214 108.800 -1.016 0.000 2.707 152 G HA2 -0.180 3.780 3.960 0.000 0.000 0.686 152 G HA3 -0.180 3.780 3.960 0.000 0.000 0.686 152 G C -0.168 174.600 174.900 -0.220 0.000 1.315 152 G CA -0.563 44.301 45.100 -0.393 0.000 0.832 152 G HN 0.166 nan 8.290 nan 0.000 0.573 153 L N 0.701 121.955 121.223 0.052 0.000 2.567 153 L HA 0.252 4.592 4.340 0.000 0.000 0.225 153 L C 1.812 178.764 176.870 0.138 0.000 1.119 153 L CA 0.227 55.143 54.840 0.127 0.000 0.871 153 L CB -0.176 42.010 42.059 0.212 0.000 1.036 153 L HN 0.603 nan 8.230 nan 0.000 0.459 154 N N 1.478 120.233 118.700 0.092 0.000 2.892 154 N HA 0.198 4.938 4.740 0.000 0.000 0.300 154 N C 0.224 175.766 175.510 0.052 0.000 1.211 154 N CA 0.791 53.907 53.050 0.111 0.000 1.158 154 N CB -0.177 38.386 38.487 0.127 0.000 1.455 154 N HN 0.332 nan 8.380 nan 0.000 0.524 155 G N 1.893 110.719 108.800 0.043 0.000 3.002 155 G HA2 -0.158 3.802 3.960 0.000 0.000 0.224 155 G HA3 -0.158 3.802 3.960 0.000 0.000 0.224 155 G C -0.600 174.286 174.900 -0.022 0.000 1.013 155 G CA -0.694 44.400 45.100 -0.010 0.000 1.200 155 G HN 0.439 nan 8.290 nan 0.000 0.589 156 M N 0.858 120.446 119.600 -0.020 0.000 2.371 156 M HA 0.360 4.840 4.480 0.000 0.000 0.287 156 M C -1.696 174.588 176.300 -0.026 0.000 1.149 156 M CA -0.814 54.477 55.300 -0.016 0.000 0.929 156 M CB 1.977 34.581 32.600 0.008 0.000 1.683 156 M HN 0.133 nan 8.290 nan 0.000 0.470 157 D N 4.353 124.740 120.400 -0.021 0.000 2.494 157 D HA 0.303 4.943 4.640 0.000 0.000 0.217 157 D C 0.542 176.842 176.300 0.001 0.000 1.153 157 D CA 0.078 54.063 54.000 -0.025 0.000 0.954 157 D CB 0.438 41.225 40.800 -0.023 0.000 1.034 157 D HN 0.593 nan 8.370 nan 0.000 0.518 158 L N 1.816 123.040 121.223 0.001 0.000 2.168 158 L HA 0.076 4.416 4.340 0.000 0.000 0.203 158 L C 2.512 179.399 176.870 0.029 0.000 1.078 158 L CA 0.524 55.380 54.840 0.027 0.000 0.780 158 L CB -0.279 41.806 42.059 0.043 0.000 0.939 158 L HN 0.290 nan 8.230 nan 0.000 0.451 159 A N 1.681 124.514 122.820 0.021 0.000 1.917 159 A HA -0.281 4.039 4.320 0.000 0.000 0.219 159 A C 2.352 179.988 177.584 0.088 0.000 1.182 159 A CA 2.333 54.413 52.037 0.071 0.000 0.633 159 A CB -0.592 18.478 19.000 0.117 0.000 0.819 159 A HN 0.539 nan 8.150 nan 0.000 0.448 160 K N -0.627 119.812 120.400 0.065 0.000 2.074 160 K HA -0.229 4.091 4.320 0.000 0.000 0.209 160 K C 1.414 178.047 176.600 0.056 0.000 1.048 160 K CA 1.751 58.073 56.287 0.058 0.000 0.926 160 K CB -0.384 32.133 32.500 0.028 0.000 0.713 160 K HN 0.379 nan 8.250 nan 0.000 0.444 161 E N 0.983 121.215 120.200 0.053 0.000 2.150 161 E HA -0.122 4.228 4.350 0.000 0.000 0.193 161 E C 2.281 178.926 176.600 0.075 0.000 0.985 161 E CA 1.680 58.118 56.400 0.063 0.000 0.814 161 E CB -0.093 29.649 29.700 0.070 0.000 0.752 161 E HN 0.537 nan 8.360 nan 0.000 0.466 162 V N -1.779 118.171 119.914 0.060 0.000 3.307 162 V HA 0.128 4.248 4.120 0.000 0.000 0.253 162 V C 1.422 177.556 176.094 0.067 0.000 1.149 162 V CA 0.284 62.613 62.300 0.048 0.000 1.112 162 V CB -0.035 31.748 31.823 -0.067 0.000 0.777 162 V HN -0.043 nan 8.190 nan 0.000 0.464 163 T N 1.424 116.022 114.554 0.074 0.000 2.795 163 T HA 0.169 4.519 4.350 0.000 0.000 0.314 163 T C 0.384 175.138 174.700 0.089 0.000 1.069 163 T CA 0.891 63.036 62.100 0.075 0.000 1.071 163 T CB 0.717 69.628 68.868 0.072 0.000 0.988 163 T HN 0.675 nan 8.240 nan 0.000 0.543 164 T N 1.990 116.607 114.554 0.106 0.000 2.884 164 T HA 0.475 4.825 4.350 0.000 0.000 0.298 164 T C 1.268 176.031 174.700 0.104 0.000 0.998 164 T CA -0.119 62.069 62.100 0.148 0.000 1.124 164 T CB 0.283 69.334 68.868 0.304 0.000 0.931 164 T HN 0.704 nan 8.240 nan 0.000 0.531 165 A N 4.949 127.826 122.820 0.095 0.000 1.829 165 A HA 0.023 4.344 4.320 0.000 0.000 0.216 165 A C 0.802 178.428 177.584 0.070 0.000 1.207 165 A CA 1.269 53.347 52.037 0.068 0.000 0.622 165 A CB -0.521 18.513 19.000 0.057 0.000 0.846 165 A HN 0.900 nan 8.150 nan 0.000 0.447 166 E N -1.040 119.217 120.200 0.095 0.000 2.232 166 E HA 0.627 4.977 4.350 0.000 0.000 0.264 166 E C -0.329 176.366 176.600 0.158 0.000 0.973 166 E CA -0.531 55.927 56.400 0.097 0.000 0.849 166 E CB 1.320 31.071 29.700 0.085 0.000 1.198 166 E HN 0.483 nan 8.360 nan 0.000 0.407 167 A N 1.308 124.187 122.820 0.099 0.000 2.332 167 A HA 0.526 4.846 4.320 0.000 0.000 0.258 167 A C -0.961 176.736 177.584 0.188 0.000 1.087 167 A CA -0.075 51.997 52.037 0.058 0.000 0.802 167 A CB -0.086 18.893 19.000 -0.036 0.000 1.042 167 A HN 0.656 nan 8.150 nan 0.000 0.489 168 Y N -1.733 118.593 120.300 0.043 0.000 2.656 168 Y HA 0.688 5.238 4.550 0.000 0.000 0.334 168 Y C -0.418 175.540 175.900 0.097 0.000 1.179 168 Y CA -0.843 57.296 58.100 0.065 0.000 1.050 168 Y CB 0.751 39.255 38.460 0.074 0.000 1.308 168 Y HN 0.538 nan 8.280 nan 0.000 0.456 169 S N 2.196 118.049 115.700 0.256 0.000 2.462 169 S HA 0.400 4.870 4.470 0.000 0.000 0.294 169 S C -1.616 173.152 174.600 0.280 0.000 1.144 169 S CA -0.481 57.825 58.200 0.177 0.000 1.088 169 S CB 0.406 63.660 63.200 0.089 0.000 1.009 169 S HN 0.701 nan 8.310 nan 0.000 0.484 170 W N 4.745 126.103 121.300 0.097 0.000 2.471 170 W HA 0.397 5.057 4.660 0.000 0.000 0.318 170 W C -0.031 176.529 176.519 0.067 0.000 1.034 170 W CA -0.688 56.729 57.345 0.120 0.000 1.224 170 W CB 1.577 31.115 29.460 0.130 0.000 1.335 170 W HN 0.775 nan 8.180 nan 0.000 0.452 171 T N 1.059 115.496 114.554 -0.196 0.000 3.275 171 T HA 0.109 4.459 4.350 0.000 0.000 0.298 171 T C -0.167 174.468 174.700 -0.109 0.000 0.988 171 T CA -0.177 61.898 62.100 -0.042 0.000 0.936 171 T CB 0.201 69.044 68.868 -0.043 0.000 1.159 171 T HN 0.509 nan 8.240 nan 0.000 0.519 172 Q N 0.919 120.516 119.800 -0.338 0.000 2.256 172 Q HA 0.626 4.966 4.340 0.000 0.000 0.257 172 Q C 0.156 176.359 176.000 0.339 0.000 0.936 172 Q CA -0.673 55.095 55.803 -0.057 0.000 0.903 172 Q CB 1.383 29.975 28.738 -0.243 0.000 1.263 172 Q HN 0.469 nan 8.270 nan 0.000 0.440 173 G N 1.984 110.891 108.800 0.180 0.000 2.557 173 G HA2 0.232 4.192 3.960 0.000 0.000 0.292 173 G HA3 0.232 4.192 3.960 0.000 0.000 0.292 173 G C -0.528 174.477 174.900 0.175 0.000 1.237 173 G CA -0.561 44.635 45.100 0.161 0.000 0.978 173 G HN 0.647 nan 8.290 nan 0.000 0.498 174 S N -0.790 114.988 115.700 0.130 0.000 2.566 174 S HA 0.094 4.564 4.470 0.000 0.000 0.280 174 S C -0.214 174.515 174.600 0.216 0.000 1.343 174 S CA -0.199 58.092 58.200 0.152 0.000 1.036 174 S CB 0.325 63.576 63.200 0.086 0.000 0.866 174 S HN 0.476 nan 8.310 nan 0.000 0.526 175 W N 2.982 124.307 121.300 0.042 0.000 2.215 175 W HA 0.465 5.125 4.660 0.000 0.000 0.342 175 W C 0.055 176.600 176.519 0.042 0.000 1.237 175 W CA -0.384 56.988 57.345 0.045 0.000 1.283 175 W CB 0.547 30.037 29.460 0.050 0.000 1.131 175 W HN 0.632 nan 8.180 nan 0.000 0.606 176 T N 3.310 117.376 114.554 -0.813 0.000 2.909 176 T HA 0.219 4.569 4.350 0.000 0.000 0.299 176 T C 0.029 173.631 174.700 -1.830 0.000 1.073 176 T CA -0.796 60.744 62.100 -0.934 0.000 0.999 176 T CB 1.561 70.171 68.868 -0.429 0.000 1.098 176 T HN 0.712 nan 8.240 nan 0.000 0.477 177 L N 2.166 122.608 121.223 -1.302 0.000 2.079 177 L HA 0.028 4.368 4.340 0.000 0.000 0.210 177 L C 2.314 178.906 176.870 -0.464 0.000 1.081 177 L CA 2.267 56.617 54.840 -0.817 0.000 0.752 177 L CB -1.182 40.802 42.059 -0.125 0.000 0.896 177 L HN 0.943 nan 8.230 nan 0.000 0.433 178 T N -1.025 113.303 114.554 -0.378 0.000 2.809 178 T HA 0.031 4.381 4.350 0.000 0.000 0.260 178 T C 1.575 176.144 174.700 -0.218 0.000 1.039 178 T CA 1.087 63.053 62.100 -0.223 0.000 1.141 178 T CB -0.652 68.119 68.868 -0.161 0.000 0.869 178 T HN 0.536 nan 8.240 nan 0.000 0.437 179 G N 0.116 108.742 108.800 -0.289 0.000 2.545 179 G HA2 0.451 4.411 3.960 0.000 0.000 0.212 179 G HA3 0.451 4.411 3.960 0.000 0.000 0.212 179 G C 0.823 175.584 174.900 -0.232 0.000 1.144 179 G CA 0.460 45.432 45.100 -0.213 0.000 0.813 179 G HN 0.864 nan 8.290 nan 0.000 0.531 180 G N -0.518 107.995 108.800 -0.478 0.000 2.615 180 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 180 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 180 G C -0.296 174.530 174.900 -0.123 0.000 1.339 180 G CA -0.426 44.481 45.100 -0.322 0.000 0.884 180 G HN 0.579 nan 8.290 nan 0.000 0.559 181 L N 2.787 124.116 121.223 0.175 0.000 2.410 181 L HA 0.373 4.713 4.340 0.000 0.000 0.273 181 L C -0.992 175.926 176.870 0.079 0.000 1.152 181 L CA -1.384 53.575 54.840 0.197 0.000 0.855 181 L CB 0.737 42.935 42.059 0.232 0.000 1.129 181 L HN 0.547 nan 8.230 nan 0.000 0.463 182 P HA 0.125 nan 4.420 nan 0.000 0.275 182 P C -0.765 176.538 177.300 0.005 0.000 1.266 182 P CA -0.546 62.564 63.100 0.018 0.000 0.793 182 P CB 0.637 32.348 31.700 0.018 0.000 1.074 183 E N -0.515 119.675 120.200 -0.018 0.000 2.301 183 E HA 0.373 4.723 4.350 0.000 0.000 0.275 183 E C -0.083 176.482 176.600 -0.058 0.000 1.030 183 E CA -0.533 55.844 56.400 -0.038 0.000 0.852 183 E CB 1.275 30.954 29.700 -0.036 0.000 1.060 183 E HN 0.494 nan 8.360 nan 0.000 0.401 184 A N 3.959 126.720 122.820 -0.098 0.000 2.565 184 A HA -0.049 4.271 4.320 0.000 0.000 0.237 184 A C 0.638 178.172 177.584 -0.084 0.000 1.053 184 A CA 0.516 52.475 52.037 -0.129 0.000 0.755 184 A CB 0.147 19.029 19.000 -0.197 0.000 0.980 184 A HN 0.497 nan 8.150 nan 0.000 0.506 185 K N 0.963 121.321 120.400 -0.070 0.000 2.233 185 K HA 0.227 4.547 4.320 0.000 0.000 0.239 185 K C -0.100 176.466 176.600 -0.056 0.000 1.064 185 K CA -0.144 56.113 56.287 -0.050 0.000 0.884 185 K CB 0.313 32.793 32.500 -0.033 0.000 1.166 185 K HN 0.649 nan 8.250 nan 0.000 0.512 186 K N 0.998 121.369 120.400 -0.049 0.000 2.110 186 K HA 0.066 4.386 4.320 0.000 0.000 0.263 186 K C 0.744 177.313 176.600 -0.052 0.000 0.975 186 K CA -0.049 56.208 56.287 -0.050 0.000 0.895 186 K CB 1.286 33.759 32.500 -0.045 0.000 1.060 186 K HN 0.425 nan 8.250 nan 0.000 0.448 187 E N 1.000 121.166 120.200 -0.055 0.000 2.085 187 E HA -0.218 4.132 4.350 0.000 0.000 0.194 187 E C 0.794 177.353 176.600 -0.068 0.000 0.994 187 E CA 1.589 57.949 56.400 -0.066 0.000 0.801 187 E CB 0.099 29.754 29.700 -0.075 0.000 0.743 187 E HN 0.656 nan 8.360 nan 0.000 0.453 188 D N 0.181 120.545 120.400 -0.060 0.000 2.371 188 D HA -0.139 4.501 4.640 0.000 0.000 0.234 188 D C 0.819 177.080 176.300 -0.065 0.000 1.049 188 D CA 0.614 54.578 54.000 -0.059 0.000 0.907 188 D CB -0.088 40.684 40.800 -0.047 0.000 0.891 188 D HN 0.262 nan 8.370 nan 0.000 0.531 189 E N -0.637 119.522 120.200 -0.067 0.000 2.489 189 E HA 0.203 4.553 4.350 0.000 0.000 0.204 189 E C -0.032 176.512 176.600 -0.093 0.000 1.006 189 E CA -0.066 56.291 56.400 -0.071 0.000 0.936 189 E CB 0.678 30.345 29.700 -0.055 0.000 1.002 189 E HN 0.243 nan 8.360 nan 0.000 0.488 190 L N 1.860 123.021 121.223 -0.103 0.000 2.353 190 L HA 0.269 4.609 4.340 0.000 0.000 0.270 190 L C -1.798 174.947 176.870 -0.209 0.000 1.003 190 L CA -1.711 53.047 54.840 -0.137 0.000 0.862 190 L CB 1.287 43.309 42.059 -0.061 0.000 1.221 190 L HN -0.159 nan 8.230 nan 0.000 0.430 191 P HA -0.219 nan 4.420 nan 0.000 0.217 191 P C 0.192 177.247 177.300 -0.409 0.000 1.158 191 P CA 1.542 64.331 63.100 -0.518 0.000 0.887 191 P CB -0.075 31.084 31.700 -0.901 0.000 0.792 192 F N -2.031 117.933 119.950 0.024 0.000 2.378 192 F HA 0.421 4.948 4.527 0.000 0.000 0.325 192 F C 1.170 177.039 175.800 0.117 0.000 1.097 192 F CA -0.878 57.153 58.000 0.052 0.000 1.079 192 F CB 0.375 39.380 39.000 0.008 0.000 1.240 192 F HN -0.121 nan 8.300 nan 0.000 0.519 193 H N 0.827 120.035 119.070 0.229 0.000 2.646 193 H HA 0.659 5.215 4.556 0.000 0.000 0.328 193 H C -1.721 173.680 175.328 0.120 0.000 0.998 193 H CA -0.733 55.397 56.048 0.138 0.000 1.225 193 H CB 1.343 31.164 29.762 0.099 0.000 1.457 193 H HN 0.473 nan 8.280 nan 0.000 0.505 194 V N 5.615 125.730 119.914 0.336 0.000 2.680 194 V HA 0.257 4.377 4.120 0.000 0.000 0.309 194 V C -0.359 175.776 176.094 0.068 0.000 1.052 194 V CA -0.901 61.480 62.300 0.134 0.000 0.908 194 V CB 1.983 33.937 31.823 0.219 0.000 1.001 194 V HN 0.487 nan 8.190 nan 0.000 0.431 195 V N 2.926 122.808 119.914 -0.054 0.000 2.370 195 V HA 0.756 4.876 4.120 0.000 0.000 0.279 195 V C 0.375 176.464 176.094 -0.008 0.000 1.029 195 V CA -0.418 61.823 62.300 -0.097 0.000 0.870 195 V CB 1.390 33.083 31.823 -0.217 0.000 0.984 195 V HN 1.014 nan 8.190 nan 0.000 0.451 196 A N 4.654 127.458 122.820 -0.026 0.000 2.273 196 A HA 0.698 5.019 4.320 0.000 0.000 0.315 196 A C -1.007 176.467 177.584 -0.183 0.000 1.256 196 A CA -0.442 51.623 52.037 0.046 0.000 0.851 196 A CB 0.257 19.341 19.000 0.140 0.000 1.172 196 A HN 0.730 nan 8.150 nan 0.000 0.508 197 Y N 2.065 122.158 120.300 -0.346 0.000 2.539 197 Y HA 0.107 4.657 4.550 0.000 0.000 0.352 197 Y C 0.699 175.998 175.900 -1.003 0.000 1.004 197 Y CA 0.322 58.015 58.100 -0.679 0.000 1.278 197 Y CB 0.589 38.545 38.460 -0.840 0.000 1.136 197 Y HN 0.688 nan 8.280 nan 0.000 0.528 198 D N 3.404 123.458 120.400 -0.576 0.000 2.382 198 D HA -0.021 4.619 4.640 0.000 0.000 0.259 198 D C -0.479 175.522 176.300 -0.498 0.000 1.224 198 D CA 0.646 54.412 54.000 -0.390 0.000 0.894 198 D CB 0.255 40.959 40.800 -0.160 0.000 1.127 198 D HN 0.376 nan 8.370 nan 0.000 0.487 199 F N 0.843 120.794 119.950 0.003 0.000 2.772 199 F HA 0.321 4.848 4.527 0.000 0.000 0.316 199 F C 1.259 177.035 175.800 -0.040 0.000 1.114 199 F CA -0.265 57.720 58.000 -0.025 0.000 1.191 199 F CB 0.628 39.581 39.000 -0.077 0.000 1.065 199 F HN 0.519 nan 8.300 nan 0.000 0.534 200 G N 1.205 110.057 108.800 0.086 0.000 2.953 200 G HA2 0.208 4.169 3.960 0.000 0.000 0.203 200 G HA3 0.208 4.169 3.960 0.000 0.000 0.203 200 G C -0.105 174.807 174.900 0.021 0.000 1.094 200 G CA -0.499 44.608 45.100 0.012 0.000 1.016 200 G HN 0.539 nan 8.290 nan 0.000 0.535 201 A N 0.691 123.531 122.820 0.034 0.000 2.371 201 A HA 0.707 5.027 4.320 0.000 0.000 0.257 201 A C 0.686 178.294 177.584 0.040 0.000 1.089 201 A CA 0.095 52.163 52.037 0.051 0.000 0.794 201 A CB 0.566 19.595 19.000 0.048 0.000 1.029 201 A HN 0.515 nan 8.150 nan 0.000 0.488 202 K N 1.121 121.552 120.400 0.052 0.000 2.227 202 K HA 0.210 4.531 4.320 0.000 0.000 0.280 202 K C 0.938 177.507 176.600 -0.053 0.000 1.041 202 K CA -0.408 55.899 56.287 0.034 0.000 0.905 202 K CB 1.060 33.607 32.500 0.078 0.000 1.068 202 K HN 0.727 nan 8.250 nan 0.000 0.470 203 R N 1.518 121.970 120.500 -0.080 0.000 2.133 203 R HA -0.261 4.079 4.340 0.000 0.000 0.247 203 R C 1.612 177.792 176.300 -0.199 0.000 1.151 203 R CA 1.942 57.911 56.100 -0.218 0.000 0.971 203 R CB -0.196 30.074 30.300 -0.050 0.000 0.866 203 R HN 0.550 nan 8.270 nan 0.000 0.447 204 N N 0.326 118.988 118.700 -0.063 0.000 2.309 204 N HA -0.067 4.673 4.740 0.000 0.000 0.182 204 N C 1.498 176.980 175.510 -0.047 0.000 1.018 204 N CA 0.852 53.884 53.050 -0.030 0.000 0.876 204 N CB 0.052 38.550 38.487 0.018 0.000 0.972 204 N HN 0.178 nan 8.380 nan 0.000 0.434 205 I N 0.081 120.640 120.570 -0.018 0.000 2.226 205 I HA -0.273 3.897 4.170 0.000 0.000 0.245 205 I C 1.735 177.761 176.117 -0.152 0.000 1.100 205 I CA 0.958 62.278 61.300 0.033 0.000 1.374 205 I CB -0.438 37.583 38.000 0.034 0.000 1.057 205 I HN 0.192 nan 8.210 nan 0.000 0.413 206 L N 0.194 121.237 121.223 -0.299 0.000 2.027 206 L HA -0.157 4.183 4.340 0.000 0.000 0.206 206 L C 2.763 179.464 176.870 -0.281 0.000 1.074 206 L CA 1.322 55.884 54.840 -0.463 0.000 0.745 206 L CB -0.744 40.638 42.059 -1.129 0.000 0.898 206 L HN 0.113 nan 8.230 nan 0.000 0.433 207 R N -0.198 120.185 120.500 -0.196 0.000 2.091 207 R HA -0.133 4.207 4.340 0.000 0.000 0.238 207 R C 2.374 178.653 176.300 -0.035 0.000 1.136 207 R CA 1.624 57.763 56.100 0.065 0.000 0.959 207 R CB -0.255 30.116 30.300 0.118 0.000 0.856 207 R HN 0.313 nan 8.270 nan 0.000 0.437 208 M N -0.102 119.383 119.600 -0.191 0.000 2.200 208 M HA -0.121 4.359 4.480 0.000 0.000 0.265 208 M C 2.005 178.057 176.300 -0.414 0.000 1.066 208 M CA 1.412 56.477 55.300 -0.392 0.000 1.127 208 M CB -0.088 32.085 32.600 -0.711 0.000 1.379 208 M HN 0.126 nan 8.290 nan 0.000 0.420 209 L N -0.896 120.148 121.223 -0.298 0.000 2.046 209 L HA -0.188 4.152 4.340 0.000 0.000 0.208 209 L C 2.413 179.288 176.870 0.009 0.000 1.077 209 L CA 0.804 55.591 54.840 -0.088 0.000 0.747 209 L CB -0.749 41.325 42.059 0.026 0.000 0.896 209 L HN 0.087 nan 8.230 nan 0.000 0.432 210 V N -0.058 119.880 119.914 0.040 0.000 2.255 210 V HA -0.342 3.778 4.120 0.000 0.000 0.247 210 V C 2.156 178.279 176.094 0.049 0.000 1.051 210 V CA 2.113 64.474 62.300 0.102 0.000 1.018 210 V CB -0.468 31.470 31.823 0.193 0.000 0.641 210 V HN 0.457 nan 8.190 nan 0.000 0.445 211 D N -0.320 120.083 120.400 0.005 0.000 2.203 211 D HA -0.198 4.442 4.640 0.000 0.000 0.199 211 D C 2.257 178.553 176.300 -0.007 0.000 0.997 211 D CA 1.313 55.303 54.000 -0.016 0.000 0.863 211 D CB -0.247 40.514 40.800 -0.066 0.000 0.928 211 D HN 0.387 nan 8.370 nan 0.000 0.458 212 R N -1.033 119.469 120.500 0.003 0.000 2.320 212 R HA 0.252 4.592 4.340 0.000 0.000 0.211 212 R C 0.987 177.374 176.300 0.144 0.000 0.931 212 R CA 0.517 56.654 56.100 0.062 0.000 1.071 212 R CB 0.501 30.833 30.300 0.054 0.000 1.025 212 R HN 0.133 nan 8.270 nan 0.000 0.495 213 G N 0.361 109.212 108.800 0.086 0.000 2.164 213 G HA2 -0.230 3.730 3.960 0.000 0.000 0.212 213 G HA3 -0.230 3.730 3.960 0.000 0.000 0.212 213 G C -0.221 174.724 174.900 0.075 0.000 1.031 213 G CA -0.528 44.583 45.100 0.018 0.000 0.730 213 G HN 0.300 nan 8.290 nan 0.000 0.501 214 C N 0.779 120.177 119.300 0.163 0.000 2.281 214 C HA 0.686 5.147 4.460 0.000 0.000 0.325 214 C C 0.943 176.033 174.990 0.166 0.000 1.282 214 C CA -0.996 58.154 59.018 0.220 0.000 1.640 214 C CB 0.723 28.602 27.740 0.232 0.000 2.288 214 C HN 0.654 nan 8.230 nan 0.000 0.507 215 R N 3.751 124.337 120.500 0.144 0.000 2.340 215 R HA 0.631 4.971 4.340 0.000 0.000 0.300 215 R C -1.164 175.251 176.300 0.191 0.000 1.069 215 R CA -0.174 55.986 56.100 0.101 0.000 0.984 215 R CB 0.424 30.711 30.300 -0.023 0.000 1.003 215 R HN 0.758 nan 8.270 nan 0.000 0.459 216 L N 2.912 124.256 121.223 0.202 0.000 2.333 216 L HA 0.498 4.838 4.340 0.000 0.000 0.269 216 L C -0.489 176.499 176.870 0.197 0.000 1.010 216 L CA -0.927 54.057 54.840 0.239 0.000 0.818 216 L CB 2.562 44.768 42.059 0.246 0.000 1.306 216 L HN 0.725 nan 8.230 nan 0.000 0.430 217 T N 2.715 117.378 114.554 0.182 0.000 2.906 217 T HA 0.500 4.850 4.350 0.000 0.000 0.302 217 T C -0.477 174.165 174.700 -0.096 0.000 1.002 217 T CA -0.442 61.707 62.100 0.081 0.000 0.988 217 T CB 1.123 70.125 68.868 0.224 0.000 0.972 217 T HN 0.125 nan 8.240 nan 0.000 0.447 218 I N 4.336 124.725 120.570 -0.301 0.000 2.331 218 I HA 0.509 4.679 4.170 0.000 0.000 0.292 218 I C 0.624 176.453 176.117 -0.479 0.000 0.998 218 I CA -1.293 59.722 61.300 -0.475 0.000 1.267 218 I CB 0.548 38.000 38.000 -0.913 0.000 1.386 218 I HN 0.477 nan 8.210 nan 0.000 0.476 219 V N 5.026 124.697 119.914 -0.405 0.000 2.994 219 V HA 0.763 4.883 4.120 0.000 0.000 0.318 219 V C -2.728 173.183 176.094 -0.305 0.000 1.085 219 V CA -2.506 59.578 62.300 -0.360 0.000 0.998 219 V CB 1.836 33.367 31.823 -0.487 0.000 1.063 219 V HN 0.447 nan 8.190 nan 0.000 0.447 220 P HA 0.353 nan 4.420 nan 0.000 0.279 220 P C 0.695 177.970 177.300 -0.040 0.000 1.239 220 P CA 0.408 63.463 63.100 -0.074 0.000 0.789 220 P CB 1.350 33.047 31.700 -0.005 0.000 0.933 221 A N 3.787 126.638 122.820 0.051 0.000 1.894 221 A HA -0.308 4.012 4.320 0.000 0.000 0.220 221 A C 1.806 179.658 177.584 0.447 0.000 1.237 221 A CA 1.900 54.112 52.037 0.290 0.000 0.660 221 A CB -1.641 17.583 19.000 0.375 0.000 0.835 221 A HN 0.641 nan 8.150 nan 0.000 0.461 222 Q N -0.199 119.752 119.800 0.251 0.000 2.547 222 Q HA -0.001 4.339 4.340 0.000 0.000 0.217 222 Q C -0.298 175.852 176.000 0.250 0.000 0.978 222 Q CA 0.204 56.127 55.803 0.201 0.000 0.962 222 Q CB -0.412 28.329 28.738 0.005 0.000 0.990 222 Q HN 0.578 nan 8.270 nan 0.000 0.538 223 T N 1.177 115.913 114.554 0.304 0.000 2.834 223 T HA 0.074 4.424 4.350 0.000 0.000 0.298 223 T C 0.218 175.144 174.700 0.377 0.000 0.966 223 T CA -0.289 61.948 62.100 0.227 0.000 1.141 223 T CB 0.826 69.676 68.868 -0.030 0.000 0.905 223 T HN 0.303 nan 8.240 nan 0.000 0.535 224 S N 2.905 118.754 115.700 0.249 0.000 2.562 224 S HA 0.295 4.765 4.470 0.000 0.000 0.281 224 S C 1.690 176.421 174.600 0.217 0.000 1.333 224 S CA -0.392 57.931 58.200 0.205 0.000 1.052 224 S CB 0.830 64.109 63.200 0.130 0.000 0.884 224 S HN 0.769 nan 8.310 nan 0.000 0.506 225 A N 2.611 125.462 122.820 0.053 0.000 1.940 225 A HA -0.081 4.239 4.320 0.000 0.000 0.219 225 A C 2.030 179.661 177.584 0.079 0.000 1.176 225 A CA 1.843 53.806 52.037 -0.122 0.000 0.631 225 A CB -1.040 17.539 19.000 -0.702 0.000 0.814 225 A HN 0.908 nan 8.150 nan 0.000 0.446 226 E N 0.291 120.511 120.200 0.033 0.000 2.007 226 E HA -0.159 4.191 4.350 0.000 0.000 0.194 226 E C 1.694 178.353 176.600 0.098 0.000 0.999 226 E CA 1.420 57.854 56.400 0.056 0.000 0.811 226 E CB -0.360 29.358 29.700 0.029 0.000 0.762 226 E HN 0.500 nan 8.360 nan 0.000 0.450 227 D N -0.477 119.982 120.400 0.099 0.000 2.203 227 D HA -0.140 4.500 4.640 0.000 0.000 0.199 227 D C 1.793 178.153 176.300 0.100 0.000 0.997 227 D CA 0.675 54.728 54.000 0.090 0.000 0.863 227 D CB -0.046 40.804 40.800 0.083 0.000 0.928 227 D HN 0.012 nan 8.370 nan 0.000 0.458 228 V N 0.182 120.193 119.914 0.162 0.000 2.346 228 V HA -0.111 4.009 4.120 0.000 0.000 0.244 228 V C 2.573 178.757 176.094 0.149 0.000 1.037 228 V CA 0.672 63.069 62.300 0.160 0.000 1.029 228 V CB -0.267 31.744 31.823 0.312 0.000 0.663 228 V HN 0.218 nan 8.190 nan 0.000 0.454 229 L N -0.175 121.188 121.223 0.233 0.000 2.189 229 L HA -0.271 4.069 4.340 0.000 0.000 0.214 229 L C 2.462 179.403 176.870 0.119 0.000 1.097 229 L CA 1.657 56.615 54.840 0.197 0.000 0.764 229 L CB -0.461 41.714 42.059 0.194 0.000 0.900 229 L HN 0.316 nan 8.230 nan 0.000 0.436 230 K N -0.552 119.908 120.400 0.100 0.000 2.442 230 K HA -0.093 4.227 4.320 0.000 0.000 0.198 230 K C 1.873 178.515 176.600 0.071 0.000 1.042 230 K CA 0.833 57.166 56.287 0.077 0.000 0.958 230 K CB 0.110 32.651 32.500 0.068 0.000 0.766 230 K HN 0.347 nan 8.250 nan 0.000 0.474 231 M N -0.339 119.298 119.600 0.062 0.000 2.509 231 M HA 0.030 4.510 4.480 0.000 0.000 0.250 231 M C -0.379 175.955 176.300 0.057 0.000 1.132 231 M CA 0.269 55.601 55.300 0.053 0.000 1.080 231 M CB -0.119 32.477 32.600 -0.006 0.000 1.408 231 M HN 0.033 nan 8.290 nan 0.000 0.484 232 N N 0.948 119.684 118.700 0.059 0.000 2.608 232 N HA -0.094 4.646 4.740 0.000 0.000 0.273 232 N C -2.711 172.829 175.510 0.049 0.000 1.133 232 N CA 0.198 53.299 53.050 0.084 0.000 0.726 232 N CB -0.971 37.579 38.487 0.104 0.000 0.890 232 N HN 0.254 nan 8.380 nan 0.000 0.548 233 P HA 0.221 nan 4.420 nan 0.000 0.279 233 P C 0.116 177.425 177.300 0.014 0.000 1.252 233 P CA -0.318 62.693 63.100 -0.148 0.000 0.811 233 P CB 0.913 32.472 31.700 -0.236 0.000 1.035 234 D N -0.523 119.895 120.400 0.030 0.000 2.289 234 D HA 0.145 4.785 4.640 0.000 0.000 0.207 234 D C 0.884 177.120 176.300 -0.107 0.000 0.966 234 D CA 1.083 55.142 54.000 0.099 0.000 0.868 234 D CB 0.406 41.304 40.800 0.164 0.000 0.943 234 D HN 0.599 nan 8.370 nan 0.000 0.514 235 G N -0.006 108.720 108.800 -0.123 0.000 2.519 235 G HA2 0.449 4.409 3.960 0.000 0.000 0.292 235 G HA3 0.449 4.409 3.960 0.000 0.000 0.292 235 G C -1.719 173.212 174.900 0.051 0.000 1.507 235 G CA -0.811 44.243 45.100 -0.076 0.000 0.806 235 G HN -0.029 nan 8.290 nan 0.000 0.523 236 I N 0.420 121.039 120.570 0.082 0.000 2.404 236 I HA 0.625 4.795 4.170 0.000 0.000 0.293 236 I C -0.892 175.322 176.117 0.160 0.000 0.992 236 I CA -0.824 60.476 61.300 0.001 0.000 1.149 236 I CB 2.002 39.779 38.000 -0.371 0.000 1.315 236 I HN 0.424 nan 8.210 nan 0.000 0.446 237 F N 6.915 126.865 119.950 -0.001 0.000 2.507 237 F HA 0.672 5.200 4.527 0.000 0.000 0.325 237 F C -1.211 174.529 175.800 -0.100 0.000 1.116 237 F CA -0.931 57.007 58.000 -0.104 0.000 0.930 237 F CB 1.226 40.222 39.000 -0.007 0.000 1.146 237 F HN 0.215 nan 8.300 nan 0.000 0.447 238 L N 6.298 126.754 121.223 -1.278 0.000 2.264 238 L HA 0.411 4.751 4.340 0.000 0.000 0.287 238 L C 0.571 176.711 176.870 -1.216 0.000 1.039 238 L CA -0.713 53.636 54.840 -0.819 0.000 0.829 238 L CB 0.701 42.577 42.059 -0.306 0.000 1.211 238 L HN 0.734 nan 8.230 nan 0.000 0.427 239 S N 3.034 118.305 115.700 -0.715 0.000 2.598 239 S HA 0.132 4.602 4.470 0.000 0.000 0.256 239 S C 0.348 174.918 174.600 -0.050 0.000 1.350 239 S CA -0.581 57.462 58.200 -0.261 0.000 0.984 239 S CB 0.495 63.698 63.200 0.006 0.000 0.930 239 S HN 0.772 nan 8.310 nan 0.000 0.577 240 N N 0.556 119.271 118.700 0.025 0.000 2.379 240 N HA 0.592 5.332 4.740 0.000 0.000 0.260 240 N C 0.140 175.694 175.510 0.074 0.000 1.254 240 N CA -0.055 53.007 53.050 0.019 0.000 0.958 240 N CB 0.473 39.030 38.487 0.115 0.000 1.208 240 N HN 1.071 nan 8.380 nan 0.000 0.532 241 G N -1.321 107.500 108.800 0.034 0.000 2.338 241 G HA2 0.312 4.272 3.960 0.000 0.000 0.295 241 G HA3 0.312 4.272 3.960 0.000 0.000 0.295 241 G C -3.360 171.532 174.900 -0.013 0.000 1.461 241 G CA -0.885 44.230 45.100 0.025 0.000 0.817 241 G HN 0.515 nan 8.290 nan 0.000 0.556 242 P HA 0.464 nan 4.420 nan 0.000 0.274 242 P C 1.203 178.511 177.300 0.014 0.000 1.237 242 P CA 1.323 64.428 63.100 0.008 0.000 0.793 242 P CB 0.948 32.660 31.700 0.019 0.000 0.977 243 G N 1.541 110.400 108.800 0.099 0.000 2.594 243 G HA2 -0.255 3.705 3.960 0.000 0.000 0.297 243 G HA3 -0.255 3.705 3.960 0.000 0.000 0.297 243 G C -0.610 174.166 174.900 -0.207 0.000 1.273 243 G CA 1.000 46.172 45.100 0.121 0.000 0.974 243 G HN 0.869 nan 8.290 nan 0.000 0.552 244 D N -0.684 119.388 120.400 -0.546 0.000 2.599 244 D HA 0.637 5.277 4.640 0.000 0.000 0.252 244 D C -2.863 173.139 176.300 -0.495 0.000 1.232 244 D CA -0.985 52.576 54.000 -0.730 0.000 0.819 244 D CB 1.903 41.786 40.800 -1.529 0.000 1.401 244 D HN 0.427 nan 8.370 nan 0.000 0.429 245 P HA 0.499 nan 4.420 nan 0.000 0.294 245 P C -1.187 175.952 177.300 -0.269 0.000 1.294 245 P CA -0.612 62.296 63.100 -0.319 0.000 0.827 245 P CB 1.500 32.997 31.700 -0.339 0.000 0.992 246 A N 4.926 127.627 122.820 -0.197 0.000 2.371 246 A HA 0.435 4.755 4.320 0.000 0.000 0.257 246 A C -1.526 175.975 177.584 -0.138 0.000 1.089 246 A CA -1.240 50.708 52.037 -0.149 0.000 0.794 246 A CB -0.415 18.523 19.000 -0.104 0.000 1.029 246 A HN 0.378 nan 8.150 nan 0.000 0.488 247 P HA -0.035 nan 4.420 nan 0.000 0.239 247 P C -0.206 177.033 177.300 -0.102 0.000 1.184 247 P CA 1.163 64.192 63.100 -0.118 0.000 0.760 247 P CB 0.020 31.658 31.700 -0.103 0.000 0.884 248 D N -1.149 119.199 120.400 -0.087 0.000 2.355 248 D HA -0.047 4.593 4.640 0.000 0.000 0.206 248 D C 0.844 177.117 176.300 -0.045 0.000 1.010 248 D CA 0.104 54.066 54.000 -0.064 0.000 0.875 248 D CB -0.252 40.519 40.800 -0.048 0.000 0.966 248 D HN 0.258 nan 8.370 nan 0.000 0.512 249 D N -0.075 120.298 120.400 -0.046 0.000 2.368 249 D HA -0.137 4.503 4.640 0.000 0.000 0.240 249 D C 0.781 177.090 176.300 0.015 0.000 1.169 249 D CA -0.218 53.791 54.000 0.016 0.000 0.906 249 D CB 0.881 41.693 40.800 0.020 0.000 1.187 249 D HN 0.009 nan 8.370 nan 0.000 0.435 250 Y N 1.487 121.745 120.300 -0.070 0.000 2.069 250 Y HA -0.251 4.299 4.550 0.000 0.000 0.278 250 Y C 2.649 178.506 175.900 -0.073 0.000 1.175 250 Y CA 2.392 60.462 58.100 -0.049 0.000 1.134 250 Y CB -0.944 37.516 38.460 -0.001 0.000 0.965 250 Y HN 0.644 nan 8.280 nan 0.000 0.498 251 A N 0.089 122.948 122.820 0.065 0.000 1.851 251 A HA -0.230 4.090 4.320 0.000 0.000 0.216 251 A C 2.274 179.760 177.584 -0.165 0.000 1.195 251 A CA 2.078 54.074 52.037 -0.069 0.000 0.622 251 A CB -1.286 17.646 19.000 -0.114 0.000 0.831 251 A HN 0.440 nan 8.150 nan 0.000 0.444 252 I N -0.413 120.048 120.570 -0.182 0.000 2.103 252 I HA -0.385 3.785 4.170 0.000 0.000 0.241 252 I C 2.684 178.689 176.117 -0.187 0.000 1.036 252 I CA 2.254 63.440 61.300 -0.189 0.000 1.300 252 I CB -0.917 36.978 38.000 -0.175 0.000 1.010 252 I HN 0.329 nan 8.210 nan 0.000 0.406 253 T N 0.360 114.797 114.554 -0.196 0.000 2.597 253 T HA -0.320 4.030 4.350 0.000 0.000 0.267 253 T C 1.959 176.508 174.700 -0.252 0.000 1.053 253 T CA 2.054 64.022 62.100 -0.221 0.000 1.165 253 T CB -0.560 68.142 68.868 -0.277 0.000 0.863 253 T HN 0.556 nan 8.240 nan 0.000 0.427 254 A N 0.750 123.413 122.820 -0.262 0.000 1.865 254 A HA -0.076 4.244 4.320 0.000 0.000 0.217 254 A C 2.292 179.542 177.584 -0.557 0.000 1.191 254 A CA 1.672 53.474 52.037 -0.392 0.000 0.623 254 A CB -0.916 17.925 19.000 -0.265 0.000 0.826 254 A HN 0.533 nan 8.150 nan 0.000 0.444 255 I N -0.596 119.815 120.570 -0.266 0.000 2.194 255 I HA -0.367 3.803 4.170 0.000 0.000 0.246 255 I C 2.723 178.767 176.117 -0.122 0.000 1.093 255 I CA 1.874 63.156 61.300 -0.031 0.000 1.355 255 I CB -0.407 37.565 38.000 -0.048 0.000 1.046 255 I HN 0.430 nan 8.210 nan 0.000 0.413 256 Q N 0.347 120.041 119.800 -0.176 0.000 2.217 256 Q HA -0.306 4.034 4.340 0.000 0.000 0.209 256 Q C 2.110 178.019 176.000 -0.153 0.000 0.988 256 Q CA 1.820 57.537 55.803 -0.144 0.000 0.878 256 Q CB 0.021 28.669 28.738 -0.149 0.000 0.909 256 Q HN 0.327 nan 8.270 nan 0.000 0.424 257 K N -0.364 119.866 120.400 -0.283 0.000 1.985 257 K HA -0.132 4.188 4.320 0.000 0.000 0.210 257 K C 1.589 178.073 176.600 -0.194 0.000 1.047 257 K CA 1.503 57.604 56.287 -0.310 0.000 0.932 257 K CB -0.313 31.877 32.500 -0.516 0.000 0.716 257 K HN 0.114 nan 8.250 nan 0.000 0.439 258 F N 1.067 121.000 119.950 -0.028 0.000 2.147 258 F HA -0.196 4.331 4.527 0.000 0.000 0.301 258 F C 1.856 177.644 175.800 -0.021 0.000 1.084 258 F CA 1.095 59.084 58.000 -0.019 0.000 1.268 258 F CB -0.902 38.083 39.000 -0.025 0.000 1.009 258 F HN -0.036 nan 8.300 nan 0.000 0.486 259 L N -0.534 120.763 121.223 0.123 0.000 2.093 259 L HA -0.178 4.162 4.340 0.000 0.000 0.208 259 L C 2.320 179.219 176.870 0.049 0.000 1.085 259 L CA 1.291 56.172 54.840 0.068 0.000 0.755 259 L CB -0.781 41.294 42.059 0.027 0.000 0.904 259 L HN 0.125 nan 8.230 nan 0.000 0.435 260 E N -0.199 120.016 120.200 0.024 0.000 2.118 260 E HA -0.156 4.194 4.350 0.000 0.000 0.195 260 E C 1.306 177.936 176.600 0.050 0.000 0.992 260 E CA 1.413 57.825 56.400 0.020 0.000 0.804 260 E CB -0.029 29.667 29.700 -0.007 0.000 0.741 260 E HN 0.571 nan 8.360 nan 0.000 0.458 261 T N -1.493 113.108 114.554 0.078 0.000 2.715 261 T HA 0.025 4.375 4.350 0.000 0.000 0.320 261 T C 0.562 175.329 174.700 0.111 0.000 1.046 261 T CA -0.313 61.853 62.100 0.109 0.000 0.983 261 T CB 0.783 69.742 68.868 0.151 0.000 1.183 261 T HN -0.238 nan 8.240 nan 0.000 0.522 262 D N -0.606 119.882 120.400 0.147 0.000 2.469 262 D HA 0.346 4.986 4.640 0.000 0.000 0.215 262 D C 0.305 176.647 176.300 0.069 0.000 1.154 262 D CA -0.270 53.826 54.000 0.159 0.000 0.832 262 D CB -0.092 40.845 40.800 0.229 0.000 1.008 262 D HN 0.520 nan 8.370 nan 0.000 0.506 263 I N 2.072 122.585 120.570 -0.095 0.000 2.696 263 I HA 0.142 4.312 4.170 0.000 0.000 0.284 263 I C -2.010 173.905 176.117 -0.337 0.000 1.129 263 I CA -1.475 59.469 61.300 -0.594 0.000 1.410 263 I CB 0.299 38.064 38.000 -0.392 0.000 1.399 263 I HN -0.206 nan 8.210 nan 0.000 0.579 264 P HA 0.261 nan 4.420 nan 0.000 0.287 264 P C -0.702 176.683 177.300 0.142 0.000 1.281 264 P CA -0.176 62.893 63.100 -0.051 0.000 0.781 264 P CB 1.252 32.927 31.700 -0.041 0.000 0.903 265 V N 5.168 125.178 119.914 0.160 0.000 2.555 265 V HA 0.559 4.679 4.120 0.000 0.000 0.302 265 V C -0.594 175.541 176.094 0.068 0.000 1.038 265 V CA -0.457 61.893 62.300 0.084 0.000 0.887 265 V CB 1.513 33.329 31.823 -0.013 0.000 0.991 265 V HN 0.440 nan 8.190 nan 0.000 0.434 266 F N 3.089 122.784 119.950 -0.425 0.000 2.573 266 F HA 0.841 5.368 4.527 0.000 0.000 0.316 266 F C 0.040 175.478 175.800 -0.603 0.000 1.148 266 F CA -0.702 56.844 58.000 -0.755 0.000 0.940 266 F CB 1.747 39.833 39.000 -1.524 0.000 1.214 266 F HN 0.611 nan 8.300 nan 0.000 0.448 267 G N 5.431 113.589 108.800 -1.071 0.000 2.569 267 G HA2 0.746 4.706 3.960 0.000 0.000 0.300 267 G HA3 0.746 4.706 3.960 0.000 0.000 0.300 267 G C -1.877 172.428 174.900 -0.993 0.000 1.269 267 G CA -0.869 43.600 45.100 -1.052 0.000 0.959 267 G HN 0.671 nan 8.290 nan 0.000 0.478 268 I N 0.573 120.707 120.570 -0.728 0.000 2.569 268 I HA 0.281 4.451 4.170 0.000 0.000 0.290 268 I C 0.961 176.835 176.117 -0.405 0.000 1.088 268 I CA -0.447 60.549 61.300 -0.507 0.000 1.047 268 I CB 1.715 39.478 38.000 -0.395 0.000 1.237 268 I HN 1.111 nan 8.210 nan 0.000 0.421 269 C N 5.262 124.307 119.300 -0.425 0.000 1.976 269 C HA -0.337 4.123 4.460 0.000 0.000 0.111 269 C C 1.960 176.816 174.990 -0.222 0.000 0.830 269 C CA 1.399 60.200 59.018 -0.361 0.000 0.873 269 C CB -1.675 25.850 27.740 -0.359 0.000 3.215 269 C HN 0.904 nan 8.230 nan 0.000 1.057 270 L N 2.937 124.047 121.223 -0.188 0.000 1.997 270 L HA 0.103 4.443 4.340 0.000 0.000 0.216 270 L C 2.784 179.470 176.870 -0.306 0.000 1.074 270 L CA 3.694 58.401 54.840 -0.223 0.000 0.763 270 L CB -1.616 40.325 42.059 -0.197 0.000 0.890 270 L HN 1.068 nan 8.230 nan 0.000 0.434 271 G N -2.445 106.168 108.800 -0.311 0.000 2.485 271 G HA2 -0.382 3.578 3.960 0.000 0.000 0.221 271 G HA3 -0.382 3.578 3.960 0.000 0.000 0.221 271 G C 1.496 176.180 174.900 -0.360 0.000 1.115 271 G CA 1.205 46.073 45.100 -0.386 0.000 0.751 271 G HN 0.697 nan 8.290 nan 0.000 0.567 272 H N -0.129 118.700 119.070 -0.401 0.000 2.355 272 H HA 0.112 4.668 4.556 0.000 0.000 0.303 272 H C 2.614 177.773 175.328 -0.281 0.000 1.061 272 H CA 1.620 57.462 56.048 -0.343 0.000 1.368 272 H CB -0.154 29.400 29.762 -0.347 0.000 1.412 272 H HN 0.348 nan 8.280 nan 0.000 0.523 273 Q N 0.577 120.157 119.800 -0.366 0.000 2.045 273 Q HA -0.152 4.188 4.340 0.000 0.000 0.206 273 Q C 2.505 178.278 176.000 -0.377 0.000 0.991 273 Q CA 2.037 57.611 55.803 -0.382 0.000 0.851 273 Q CB -0.217 28.369 28.738 -0.253 0.000 0.911 273 Q HN 0.461 nan 8.270 nan 0.000 0.418 274 L N -0.015 120.982 121.223 -0.377 0.000 1.963 274 L HA -0.272 4.068 4.340 0.000 0.000 0.220 274 L C 2.403 179.090 176.870 -0.305 0.000 1.076 274 L CA 1.256 55.875 54.840 -0.369 0.000 0.772 274 L CB -0.654 41.133 42.059 -0.452 0.000 0.892 274 L HN 0.349 nan 8.230 nan 0.000 0.435 275 L N 0.006 121.046 121.223 -0.305 0.000 2.089 275 L HA -0.234 4.106 4.340 0.000 0.000 0.213 275 L C 2.542 179.270 176.870 -0.236 0.000 1.079 275 L CA 2.163 56.856 54.840 -0.245 0.000 0.758 275 L CB -0.779 41.134 42.059 -0.244 0.000 0.891 275 L HN 0.228 nan 8.230 nan 0.000 0.433 276 A N -0.549 122.084 122.820 -0.312 0.000 1.858 276 A HA -0.170 4.150 4.320 0.000 0.000 0.216 276 A C 2.278 179.743 177.584 -0.198 0.000 1.190 276 A CA 1.937 53.811 52.037 -0.272 0.000 0.617 276 A CB -0.971 17.806 19.000 -0.371 0.000 0.827 276 A HN 0.484 nan 8.150 nan 0.000 0.443 277 L N -0.601 120.495 121.223 -0.212 0.000 2.013 277 L HA -0.283 4.057 4.340 0.000 0.000 0.212 277 L C 3.056 179.836 176.870 -0.150 0.000 1.073 277 L CA 1.313 56.048 54.840 -0.175 0.000 0.753 277 L CB -0.581 41.357 42.059 -0.201 0.000 0.890 277 L HN 0.465 nan 8.230 nan 0.000 0.432 278 A N -1.199 121.523 122.820 -0.163 0.000 2.076 278 A HA -0.168 4.152 4.320 0.000 0.000 0.220 278 A C 2.202 179.721 177.584 -0.108 0.000 1.160 278 A CA 2.034 53.988 52.037 -0.138 0.000 0.653 278 A CB -0.358 18.557 19.000 -0.142 0.000 0.801 278 A HN 0.446 nan 8.150 nan 0.000 0.455 279 S N -1.936 113.701 115.700 -0.105 0.000 2.554 279 S HA 0.422 4.892 4.470 0.000 0.000 0.226 279 S C 1.053 175.613 174.600 -0.067 0.000 0.980 279 S CA 0.509 58.664 58.200 -0.075 0.000 0.939 279 S CB 0.439 63.602 63.200 -0.062 0.000 0.832 279 S HN 1.643 nan 8.310 nan 0.000 0.486 280 G N 1.338 110.090 108.800 -0.079 0.000 2.140 280 G HA2 -0.024 3.936 3.960 0.000 0.000 0.211 280 G HA3 -0.024 3.936 3.960 0.000 0.000 0.211 280 G C -0.050 174.811 174.900 -0.066 0.000 1.013 280 G CA -0.159 44.901 45.100 -0.067 0.000 0.705 280 G HN 0.798 nan 8.290 nan 0.000 0.508 281 A N -0.356 122.413 122.820 -0.084 0.000 2.330 281 A HA 0.874 5.194 4.320 0.000 0.000 0.329 281 A C 0.291 177.821 177.584 -0.089 0.000 1.135 281 A CA -0.632 51.356 52.037 -0.080 0.000 0.817 281 A CB 1.262 20.207 19.000 -0.090 0.000 1.269 281 A HN 0.249 nan 8.150 nan 0.000 0.469 282 K N 0.347 120.704 120.400 -0.071 0.000 2.139 282 K HA 0.627 4.947 4.320 0.000 0.000 0.243 282 K C -0.186 176.375 176.600 -0.065 0.000 0.983 282 K CA -0.290 55.958 56.287 -0.066 0.000 0.890 282 K CB 1.645 34.118 32.500 -0.044 0.000 1.090 282 K HN 0.878 nan 8.250 nan 0.000 0.445 283 T N -2.741 111.779 114.554 -0.057 0.000 2.930 283 T HA 0.632 4.982 4.350 0.000 0.000 0.290 283 T C -0.292 174.421 174.700 0.022 0.000 1.052 283 T CA -0.870 61.212 62.100 -0.030 0.000 1.017 283 T CB 1.465 70.295 68.868 -0.064 0.000 1.137 283 T HN 0.419 nan 8.240 nan 0.000 0.511 284 V N -1.131 118.825 119.914 0.070 0.000 2.876 284 V HA 0.734 4.854 4.120 0.000 0.000 0.312 284 V C -0.599 175.580 176.094 0.141 0.000 1.085 284 V CA -1.216 61.133 62.300 0.082 0.000 0.945 284 V CB 1.804 33.637 31.823 0.016 0.000 1.017 284 V HN 1.211 nan 8.190 nan 0.000 0.428 285 K N 4.318 124.767 120.400 0.081 0.000 2.234 285 K HA 0.582 4.903 4.320 0.000 0.000 0.282 285 K C -0.204 176.245 176.600 -0.252 0.000 1.039 285 K CA -0.627 55.513 56.287 -0.246 0.000 0.928 285 K CB 1.158 33.414 32.500 -0.407 0.000 1.039 285 K HN 0.878 nan 8.250 nan 0.000 0.470 286 M N 3.373 122.763 119.600 -0.351 0.000 2.227 286 M HA 0.085 4.565 4.480 0.000 0.000 0.316 286 M C 1.485 177.621 176.300 -0.273 0.000 1.144 286 M CA -0.000 55.109 55.300 -0.318 0.000 1.121 286 M CB 0.981 33.301 32.600 -0.467 0.000 1.440 286 M HN 0.681 nan 8.290 nan 0.000 0.473 287 K N 1.341 121.607 120.400 -0.222 0.000 2.000 287 K HA -0.200 4.120 4.320 0.000 0.000 0.218 287 K C 1.056 177.659 176.600 0.006 0.000 1.053 287 K CA 2.426 58.664 56.287 -0.082 0.000 0.946 287 K CB 0.005 32.511 32.500 0.010 0.000 0.723 287 K HN 0.725 nan 8.250 nan 0.000 0.446 288 F N -2.761 117.160 119.950 -0.047 0.000 2.871 288 F HA 0.444 4.971 4.527 0.000 0.000 0.344 288 F C 0.483 176.241 175.800 -0.071 0.000 1.078 288 F CA -0.014 57.972 58.000 -0.023 0.000 1.149 288 F CB 0.382 39.436 39.000 0.091 0.000 1.087 288 F HN 0.270 nan 8.300 nan 0.000 0.557 289 G N 1.199 109.665 108.800 -0.557 0.000 2.615 289 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 289 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 289 G C -1.202 173.359 174.900 -0.565 0.000 1.339 289 G CA -0.386 44.338 45.100 -0.626 0.000 0.884 289 G HN 0.739 nan 8.290 nan 0.000 0.559 290 H N 0.388 118.906 119.070 -0.919 0.000 2.887 290 H HA 0.542 5.098 4.556 0.000 0.000 0.300 290 H C -0.990 173.935 175.328 -0.672 0.000 1.038 290 H CA -0.563 55.114 56.048 -0.618 0.000 1.352 290 H CB 1.021 30.422 29.762 -0.600 0.000 1.473 290 H HN 0.586 nan 8.280 nan 0.000 0.503 291 H N 2.035 121.165 119.070 0.100 0.000 3.092 291 H HA 0.560 5.116 4.556 0.000 0.000 0.308 291 H C 0.070 175.495 175.328 0.161 0.000 1.047 291 H CA -0.583 55.537 56.048 0.119 0.000 1.466 291 H CB 1.752 31.560 29.762 0.077 0.000 1.597 291 H HN 0.899 nan 8.280 nan 0.000 0.512 292 G N 0.052 109.018 108.800 0.276 0.000 2.322 292 G HA2 0.399 4.359 3.960 0.000 0.000 0.295 292 G HA3 0.399 4.359 3.960 0.000 0.000 0.295 292 G C -0.035 174.989 174.900 0.207 0.000 1.369 292 G CA -0.269 44.984 45.100 0.255 0.000 0.821 292 G HN 0.606 nan 8.290 nan 0.000 0.536 293 G N -0.823 108.086 108.800 0.181 0.000 3.377 293 G HA2 0.321 4.281 3.960 0.000 0.000 0.257 293 G HA3 0.321 4.281 3.960 0.000 0.000 0.257 293 G C 0.517 175.491 174.900 0.123 0.000 1.038 293 G CA 0.717 45.901 45.100 0.141 0.000 0.809 293 G HN 0.939 nan 8.290 nan 0.000 0.526 294 N N -0.649 118.137 118.700 0.142 0.000 2.291 294 N HA 0.095 4.835 4.740 0.000 0.000 0.244 294 N C -0.451 175.035 175.510 -0.041 0.000 1.216 294 N CA -0.706 52.392 53.050 0.082 0.000 0.879 294 N CB -0.604 37.961 38.487 0.129 0.000 1.167 294 N HN 0.289 nan 8.380 nan 0.000 0.515 295 H N 2.401 121.382 119.070 -0.148 0.000 2.819 295 H HA 0.236 4.792 4.556 0.000 0.000 0.303 295 H C -2.233 172.833 175.328 -0.435 0.000 1.058 295 H CA -1.148 54.624 56.048 -0.460 0.000 1.471 295 H CB 0.994 30.601 29.762 -0.258 0.000 1.480 295 H HN 0.142 nan 8.280 nan 0.000 0.517 296 P HA 0.061 nan 4.420 nan 0.000 0.287 296 P C -1.102 176.150 177.300 -0.080 0.000 1.281 296 P CA -0.255 62.659 63.100 -0.309 0.000 0.781 296 P CB 1.458 32.944 31.700 -0.356 0.000 0.903 297 V N 4.497 124.446 119.914 0.059 0.000 2.487 297 V HA 0.367 4.487 4.120 0.000 0.000 0.298 297 V C 0.388 176.591 176.094 0.182 0.000 1.028 297 V CA -0.700 61.691 62.300 0.152 0.000 0.860 297 V CB 1.952 33.901 31.823 0.211 0.000 0.991 297 V HN 0.460 nan 8.190 nan 0.000 0.427 298 K N 2.948 123.451 120.400 0.171 0.000 2.130 298 K HA 0.303 4.623 4.320 0.000 0.000 0.268 298 K C -0.569 176.142 176.600 0.184 0.000 0.983 298 K CA -0.584 55.792 56.287 0.148 0.000 0.893 298 K CB 1.165 33.713 32.500 0.080 0.000 1.066 298 K HN 0.779 nan 8.250 nan 0.000 0.450 299 D N 4.884 125.355 120.400 0.118 0.000 2.441 299 D HA 0.010 4.650 4.640 0.000 0.000 0.221 299 D C 1.138 177.375 176.300 -0.105 0.000 1.156 299 D CA -0.350 53.587 54.000 -0.104 0.000 0.896 299 D CB 1.032 41.829 40.800 -0.005 0.000 1.028 299 D HN 0.418 nan 8.370 nan 0.000 0.509 300 V N 1.605 121.440 119.914 -0.132 0.000 2.867 300 V HA -0.149 3.971 4.120 0.000 0.000 0.260 300 V C 1.828 177.875 176.094 -0.078 0.000 1.099 300 V CA 1.189 63.447 62.300 -0.070 0.000 1.122 300 V CB -0.625 31.169 31.823 -0.048 0.000 0.708 300 V HN 0.342 nan 8.190 nan 0.000 0.490 301 E N 0.868 120.994 120.200 -0.123 0.000 2.028 301 E HA -0.101 4.249 4.350 0.000 0.000 0.190 301 E C 2.053 178.610 176.600 -0.072 0.000 0.984 301 E CA 1.456 57.794 56.400 -0.103 0.000 0.800 301 E CB -0.023 29.594 29.700 -0.139 0.000 0.758 301 E HN 0.615 nan 8.360 nan 0.000 0.448 302 K N -0.121 120.240 120.400 -0.066 0.000 2.353 302 K HA 0.114 4.434 4.320 0.000 0.000 0.195 302 K C -0.094 176.493 176.600 -0.021 0.000 1.031 302 K CA 0.111 56.374 56.287 -0.039 0.000 1.079 302 K CB 0.485 32.966 32.500 -0.032 0.000 0.857 302 K HN -0.018 nan 8.250 nan 0.000 0.535 303 N N 0.618 119.306 118.700 -0.021 0.000 2.708 303 N HA -0.151 4.589 4.740 0.000 0.000 0.255 303 N C -1.348 174.167 175.510 0.008 0.000 1.046 303 N CA 0.746 53.793 53.050 -0.004 0.000 0.715 303 N CB -0.933 37.552 38.487 -0.004 0.000 0.895 303 N HN 0.107 nan 8.380 nan 0.000 0.545 304 V N -2.608 117.317 119.914 0.018 0.000 3.049 304 V HA 0.873 4.993 4.120 0.000 0.000 0.309 304 V C 0.159 176.284 176.094 0.051 0.000 1.148 304 V CA -0.966 61.352 62.300 0.030 0.000 0.990 304 V CB 2.330 34.168 31.823 0.026 0.000 1.039 304 V HN 0.004 nan 8.190 nan 0.000 0.430 305 V N 4.083 124.025 119.914 0.046 0.000 2.532 305 V HA 0.661 4.781 4.120 0.000 0.000 0.295 305 V C 0.135 176.263 176.094 0.057 0.000 1.041 305 V CA -0.455 61.877 62.300 0.053 0.000 0.926 305 V CB 1.381 33.220 31.823 0.028 0.000 0.992 305 V HN 0.990 nan 8.190 nan 0.000 0.457 306 M N 4.640 124.285 119.600 0.075 0.000 2.464 306 M HA 0.635 5.115 4.480 0.000 0.000 0.308 306 M C -1.312 175.023 176.300 0.058 0.000 1.127 306 M CA -0.728 54.615 55.300 0.071 0.000 0.913 306 M CB 2.404 35.054 32.600 0.082 0.000 1.689 306 M HN 0.251 nan 8.290 nan 0.000 0.445 307 I N 2.907 123.504 120.570 0.046 0.000 2.342 307 I HA 0.424 4.594 4.170 0.000 0.000 0.291 307 I C 0.415 176.578 176.117 0.077 0.000 1.010 307 I CA 0.065 61.382 61.300 0.030 0.000 1.308 307 I CB 1.014 39.024 38.000 0.017 0.000 1.400 307 I HN 0.859 nan 8.210 nan 0.000 0.488 308 T N 2.293 116.905 114.554 0.096 0.000 2.907 308 T HA 0.833 5.183 4.350 0.000 0.000 0.290 308 T C -0.372 174.418 174.700 0.150 0.000 1.066 308 T CA -0.953 61.235 62.100 0.147 0.000 1.012 308 T CB 2.179 71.161 68.868 0.189 0.000 1.184 308 T HN 0.624 nan 8.240 nan 0.000 0.522 309 A N 1.485 124.413 122.820 0.179 0.000 2.290 309 A HA 0.703 5.023 4.320 0.000 0.000 0.310 309 A C -0.233 177.475 177.584 0.207 0.000 1.202 309 A CA -0.633 51.510 52.037 0.177 0.000 0.837 309 A CB 0.507 19.613 19.000 0.177 0.000 1.139 309 A HN 0.683 nan 8.150 nan 0.000 0.509 310 Q N 0.951 120.856 119.800 0.176 0.000 2.456 310 Q HA 0.512 4.853 4.340 0.000 0.000 0.283 310 Q C -1.426 174.678 176.000 0.173 0.000 1.084 310 Q CA -0.744 55.179 55.803 0.200 0.000 0.801 310 Q CB 2.354 31.153 28.738 0.102 0.000 1.434 310 Q HN 0.790 nan 8.270 nan 0.000 0.419 311 N N 1.041 119.861 118.700 0.201 0.000 3.560 311 N HA 0.083 4.823 4.740 0.000 0.000 0.183 311 N C -2.215 173.333 175.510 0.063 0.000 1.495 311 N CA -0.145 52.941 53.050 0.060 0.000 0.793 311 N CB -0.000 38.484 38.487 -0.004 0.000 1.681 311 N HN 0.766 nan 8.380 nan 0.000 0.667 312 H N -1.450 117.416 119.070 -0.341 0.000 3.038 312 H HA 0.611 5.168 4.556 0.000 0.000 0.362 312 H C 0.381 175.529 175.328 -0.301 0.000 1.167 312 H CA -1.000 54.917 56.048 -0.219 0.000 1.197 312 H CB 1.361 31.020 29.762 -0.173 0.000 1.840 312 H HN 0.146 nan 8.280 nan 0.000 0.540 313 G N 1.608 110.320 108.800 -0.146 0.000 2.833 313 G HA2 0.191 4.151 3.960 0.000 0.000 0.210 313 G HA3 0.191 4.151 3.960 0.000 0.000 0.210 313 G C -0.511 174.077 174.900 -0.519 0.000 1.139 313 G CA -0.050 44.837 45.100 -0.354 0.000 0.771 313 G HN 0.379 nan 8.290 nan 0.000 0.535 314 F N -0.032 119.857 119.950 -0.101 0.000 2.579 314 F HA 0.777 5.304 4.527 0.000 0.000 0.324 314 F C 0.281 176.075 175.800 -0.010 0.000 1.058 314 F CA -1.085 56.871 58.000 -0.074 0.000 0.944 314 F CB 2.357 41.320 39.000 -0.062 0.000 1.245 314 F HN 0.078 nan 8.300 nan 0.000 0.477 315 A N 0.452 123.360 122.820 0.145 0.000 2.527 315 A HA 0.758 5.078 4.320 0.000 0.000 0.293 315 A C -1.671 175.940 177.584 0.046 0.000 1.117 315 A CA -0.761 51.328 52.037 0.086 0.000 0.723 315 A CB 1.442 20.449 19.000 0.012 0.000 1.313 315 A HN 0.482 nan 8.150 nan 0.000 0.411 316 V N 2.727 122.665 119.914 0.040 0.000 2.356 316 V HA 0.115 4.235 4.120 0.000 0.000 0.258 316 V C 0.115 176.209 176.094 -0.001 0.000 1.065 316 V CA -0.308 61.984 62.300 -0.013 0.000 0.935 316 V CB 0.425 32.206 31.823 -0.071 0.000 1.061 316 V HN 0.865 nan 8.190 nan 0.000 0.484 317 D N 4.062 124.455 120.400 -0.012 0.000 2.581 317 D HA -0.112 4.528 4.640 0.000 0.000 0.238 317 D C 1.257 177.555 176.300 -0.003 0.000 1.145 317 D CA 0.554 54.550 54.000 -0.006 0.000 0.866 317 D CB 0.874 41.668 40.800 -0.011 0.000 1.151 317 D HN 0.795 nan 8.370 nan 0.000 0.500 318 E N 3.410 123.616 120.200 0.010 0.000 2.299 318 E HA -0.085 4.265 4.350 0.000 0.000 0.193 318 E C 1.417 178.023 176.600 0.010 0.000 0.998 318 E CA 0.550 56.959 56.400 0.016 0.000 0.851 318 E CB 0.137 29.855 29.700 0.030 0.000 0.795 318 E HN 0.491 nan 8.360 nan 0.000 0.492 319 A N 1.189 124.012 122.820 0.006 0.000 1.873 319 A HA -0.137 4.183 4.320 0.000 0.000 0.215 319 A C 2.411 179.994 177.584 -0.002 0.000 1.186 319 A CA 1.848 53.887 52.037 0.003 0.000 0.616 319 A CB -1.127 17.875 19.000 0.003 0.000 0.823 319 A HN 0.430 nan 8.150 nan 0.000 0.442 320 T N -2.073 112.476 114.554 -0.009 0.000 3.284 320 T HA 0.251 4.601 4.350 0.000 0.000 0.252 320 T C 0.308 174.997 174.700 -0.019 0.000 1.144 320 T CA -0.155 61.936 62.100 -0.015 0.000 1.021 320 T CB -0.817 68.038 68.868 -0.023 0.000 0.984 320 T HN 0.068 nan 8.240 nan 0.000 0.545 321 L N 3.921 125.136 121.223 -0.012 0.000 2.500 321 L HA 0.318 4.658 4.340 0.000 0.000 0.272 321 L C -1.887 174.978 176.870 -0.008 0.000 1.149 321 L CA -1.714 53.119 54.840 -0.012 0.000 0.897 321 L CB 0.263 42.323 42.059 0.001 0.000 1.178 321 L HN 0.130 nan 8.230 nan 0.000 0.473 322 P HA 0.052 nan 4.420 nan 0.000 0.268 322 P C 0.215 177.516 177.300 0.001 0.000 1.205 322 P CA -0.220 62.873 63.100 -0.011 0.000 0.771 322 P CB 0.870 32.559 31.700 -0.019 0.000 0.858 323 A N 3.422 126.244 122.820 0.004 0.000 2.139 323 A HA -0.230 4.090 4.320 0.000 0.000 0.221 323 A C 1.559 179.154 177.584 0.020 0.000 1.159 323 A CA 1.837 53.881 52.037 0.011 0.000 0.662 323 A CB -1.456 17.549 19.000 0.007 0.000 0.796 323 A HN 0.822 nan 8.150 nan 0.000 0.463 324 N N -1.227 117.485 118.700 0.020 0.000 2.398 324 N HA 0.238 4.978 4.740 0.000 0.000 0.188 324 N C -0.174 175.367 175.510 0.051 0.000 1.122 324 N CA -0.178 52.892 53.050 0.034 0.000 0.866 324 N CB 0.008 38.511 38.487 0.026 0.000 0.970 324 N HN 0.379 nan 8.380 nan 0.000 0.462 325 L N 1.928 123.176 121.223 0.042 0.000 2.319 325 L HA 0.421 4.762 4.340 0.000 0.000 0.281 325 L C -0.331 176.577 176.870 0.062 0.000 1.005 325 L CA -1.052 53.821 54.840 0.055 0.000 0.828 325 L CB 1.567 43.641 42.059 0.026 0.000 1.227 325 L HN 0.264 nan 8.230 nan 0.000 0.415 326 R N 2.964 123.521 120.500 0.095 0.000 2.514 326 R HA 0.641 4.981 4.340 0.000 0.000 0.301 326 R C -1.195 175.167 176.300 0.103 0.000 0.962 326 R CA -0.719 55.430 56.100 0.082 0.000 0.882 326 R CB 1.789 32.128 30.300 0.064 0.000 1.143 326 R HN 0.269 nan 8.270 nan 0.000 0.452 327 V N 3.477 123.435 119.914 0.073 0.000 2.572 327 V HA 0.020 4.140 4.120 0.000 0.000 0.291 327 V C 1.333 177.467 176.094 0.067 0.000 1.039 327 V CA 0.709 63.059 62.300 0.083 0.000 1.055 327 V CB 1.188 33.045 31.823 0.056 0.000 0.969 327 V HN 1.122 nan 8.190 nan 0.000 0.482 328 T N 1.008 115.627 114.554 0.109 0.000 3.018 328 T HA 0.218 4.568 4.350 0.000 0.000 0.246 328 T C 0.349 174.883 174.700 -0.276 0.000 1.026 328 T CA 0.172 62.266 62.100 -0.010 0.000 1.081 328 T CB 0.161 69.095 68.868 0.110 0.000 0.970 328 T HN 0.681 nan 8.240 nan 0.000 0.475 329 H N 0.076 119.225 119.070 0.131 0.000 2.974 329 H HA 0.736 5.292 4.556 0.000 0.000 0.366 329 H C -1.163 174.200 175.328 0.057 0.000 1.155 329 H CA -0.865 55.255 56.048 0.122 0.000 1.186 329 H CB 1.848 31.749 29.762 0.233 0.000 1.799 329 H HN 0.111 nan 8.280 nan 0.000 0.541 330 K N 0.487 120.992 120.400 0.175 0.000 2.340 330 K HA 0.562 4.882 4.320 0.000 0.000 0.244 330 K C -0.447 176.232 176.600 0.131 0.000 0.973 330 K CA -1.097 55.262 56.287 0.120 0.000 0.828 330 K CB 2.480 35.036 32.500 0.094 0.000 1.226 330 K HN 0.484 nan 8.250 nan 0.000 0.437 331 S N 1.244 117.032 115.700 0.147 0.000 2.523 331 S HA 0.134 4.604 4.470 0.000 0.000 0.275 331 S C 0.625 175.325 174.600 0.167 0.000 1.281 331 S CA -0.524 57.807 58.200 0.219 0.000 1.050 331 S CB 0.385 63.839 63.200 0.422 0.000 0.937 331 S HN 0.499 nan 8.310 nan 0.000 0.492 332 L N 5.053 126.325 121.223 0.082 0.000 2.492 332 L HA 0.288 4.628 4.340 0.000 0.000 0.223 332 L C 1.365 178.315 176.870 0.133 0.000 1.132 332 L CA 0.926 55.801 54.840 0.058 0.000 0.850 332 L CB -0.921 41.131 42.059 -0.013 0.000 0.966 332 L HN 0.701 nan 8.230 nan 0.000 0.454 333 F N 0.465 120.367 119.950 -0.080 0.000 2.147 333 F HA -0.061 4.466 4.527 0.000 0.000 0.291 333 F C 2.016 177.825 175.800 0.015 0.000 1.093 333 F CA 1.419 59.335 58.000 -0.139 0.000 1.263 333 F CB -0.359 38.364 39.000 -0.462 0.000 1.036 333 F HN 0.351 nan 8.300 nan 0.000 0.481 334 D N -3.361 117.224 120.400 0.308 0.000 2.502 334 D HA 0.235 4.875 4.640 0.000 0.000 0.232 334 D C 1.636 178.035 176.300 0.166 0.000 1.137 334 D CA 0.967 55.097 54.000 0.218 0.000 0.827 334 D CB 0.242 41.186 40.800 0.240 0.000 1.141 334 D HN 0.323 nan 8.370 nan 0.000 0.517 335 G N 0.540 109.447 108.800 0.177 0.000 2.213 335 G HA2 -0.271 3.689 3.960 0.000 0.000 0.236 335 G HA3 -0.271 3.689 3.960 0.000 0.000 0.236 335 G C 0.610 175.580 174.900 0.117 0.000 0.991 335 G CA 0.380 45.555 45.100 0.126 0.000 0.629 335 G HN 0.857 nan 8.290 nan 0.000 0.517 336 T N -0.442 114.198 114.554 0.143 0.000 2.856 336 T HA 0.417 4.768 4.350 0.000 0.000 0.329 336 T C 0.735 175.484 174.700 0.083 0.000 1.094 336 T CA 0.241 62.402 62.100 0.103 0.000 1.112 336 T CB 1.624 70.540 68.868 0.081 0.000 1.009 336 T HN 1.202 nan 8.240 nan 0.000 0.550 337 L N 2.250 123.505 121.223 0.053 0.000 2.462 337 L HA 0.169 4.509 4.340 0.000 0.000 0.272 337 L C 1.268 178.110 176.870 -0.046 0.000 1.166 337 L CA 0.475 55.342 54.840 0.045 0.000 0.880 337 L CB 0.387 42.491 42.059 0.076 0.000 1.142 337 L HN 0.696 nan 8.230 nan 0.000 0.473 338 Q N 3.595 123.342 119.800 -0.088 0.000 2.431 338 Q HA 0.383 4.723 4.340 0.000 0.000 0.244 338 Q C 0.291 175.982 176.000 -0.514 0.000 0.880 338 Q CA 0.662 56.229 55.803 -0.393 0.000 0.954 338 Q CB 1.300 29.827 28.738 -0.351 0.000 1.105 338 Q HN 0.814 nan 8.270 nan 0.000 0.558 339 G N 1.159 109.983 108.800 0.039 0.000 2.696 339 G HA2 0.662 4.622 3.960 0.000 0.000 0.295 339 G HA3 0.662 4.622 3.960 0.000 0.000 0.295 339 G C -0.948 174.184 174.900 0.387 0.000 1.398 339 G CA -0.513 44.785 45.100 0.331 0.000 0.920 339 G HN 0.094 nan 8.290 nan 0.000 0.492 340 I N -1.555 119.258 120.570 0.404 0.000 3.095 340 I HA 0.691 4.861 4.170 0.000 0.000 0.310 340 I C -1.796 174.545 176.117 0.372 0.000 1.196 340 I CA -1.161 60.326 61.300 0.313 0.000 0.985 340 I CB 2.938 41.055 38.000 0.196 0.000 1.250 340 I HN 0.536 nan 8.210 nan 0.000 0.446 341 H N 2.778 121.974 119.070 0.210 0.000 2.856 341 H HA 0.467 5.023 4.556 0.000 0.000 0.355 341 H C -1.131 174.282 175.328 0.141 0.000 1.079 341 H CA -0.714 55.469 56.048 0.227 0.000 1.240 341 H CB 2.500 32.380 29.762 0.197 0.000 1.701 341 H HN 0.538 nan 8.280 nan 0.000 0.527 342 R N 2.235 122.878 120.500 0.237 0.000 2.401 342 R HA 0.043 4.383 4.340 0.000 0.000 0.299 342 R C 1.179 177.668 176.300 0.315 0.000 1.064 342 R CA 0.344 56.565 56.100 0.202 0.000 1.000 342 R CB 0.483 30.845 30.300 0.104 0.000 0.973 342 R HN 0.802 nan 8.270 nan 0.000 0.438 343 T N -0.908 113.757 114.554 0.185 0.000 2.770 343 T HA -0.166 4.184 4.350 0.000 0.000 0.263 343 T C 1.260 176.028 174.700 0.114 0.000 1.039 343 T CA 1.259 63.437 62.100 0.129 0.000 1.142 343 T CB -0.077 68.833 68.868 0.071 0.000 0.868 343 T HN 0.604 nan 8.240 nan 0.000 0.435 344 D N 1.588 122.044 120.400 0.094 0.000 2.144 344 D HA -0.061 4.579 4.640 0.000 0.000 0.200 344 D C 0.882 177.236 176.300 0.090 0.000 0.978 344 D CA 1.016 55.061 54.000 0.075 0.000 0.833 344 D CB -0.028 40.804 40.800 0.054 0.000 0.961 344 D HN 0.258 nan 8.370 nan 0.000 0.470 345 K N 0.145 120.612 120.400 0.110 0.000 2.350 345 K HA 0.367 4.687 4.320 0.000 0.000 0.241 345 K C -2.507 174.178 176.600 0.143 0.000 0.994 345 K CA -2.227 54.124 56.287 0.106 0.000 0.839 345 K CB 1.782 34.327 32.500 0.075 0.000 1.244 345 K HN -0.113 nan 8.250 nan 0.000 0.443 346 P HA 0.190 nan 4.420 nan 0.000 0.218 346 P C -1.175 176.168 177.300 0.071 0.000 1.793 346 P CA -0.105 63.060 63.100 0.109 0.000 0.941 346 P CB -0.123 31.622 31.700 0.076 0.000 1.919 347 A N 2.125 124.952 122.820 0.013 0.000 2.374 347 A HA 0.840 5.160 4.320 0.000 0.000 0.305 347 A C -0.890 176.676 177.584 -0.030 0.000 1.053 347 A CA -0.701 51.360 52.037 0.041 0.000 0.726 347 A CB 1.310 20.322 19.000 0.020 0.000 1.229 347 A HN 0.316 nan 8.150 nan 0.000 0.431 348 F N 0.505 120.343 119.950 -0.186 0.000 2.678 348 F HA 0.805 5.332 4.527 0.000 0.000 0.308 348 F C -0.422 175.480 175.800 0.169 0.000 1.118 348 F CA -0.286 57.654 58.000 -0.100 0.000 0.959 348 F CB 1.335 40.228 39.000 -0.179 0.000 1.305 348 F HN 0.859 nan 8.300 nan 0.000 0.443 349 S N 1.658 117.305 115.700 -0.087 0.000 2.638 349 S HA 0.828 5.298 4.470 0.000 0.000 0.274 349 S C -2.015 172.679 174.600 0.157 0.000 1.157 349 S CA -0.744 57.378 58.200 -0.130 0.000 0.826 349 S CB 2.413 65.530 63.200 -0.138 0.000 1.139 349 S HN 1.069 nan 8.310 nan 0.000 0.474 350 F N 0.992 120.793 119.950 -0.248 0.000 2.561 350 F HA 0.556 5.083 4.527 0.000 0.000 0.313 350 F C 0.892 176.270 175.800 -0.704 0.000 1.126 350 F CA -0.727 57.007 58.000 -0.443 0.000 0.918 350 F CB 2.487 41.295 39.000 -0.320 0.000 1.199 350 F HN 0.773 nan 8.300 nan 0.000 0.444 351 Q N 3.499 122.411 119.800 -1.480 0.000 2.123 351 Q HA 0.189 4.529 4.340 0.000 0.000 0.199 351 Q C 1.151 176.527 176.000 -1.041 0.000 0.966 351 Q CA 1.501 56.535 55.803 -1.281 0.000 0.845 351 Q CB -0.419 27.560 28.738 -1.265 0.000 0.907 351 Q HN 0.866 nan 8.270 nan 0.000 0.439 352 G N -0.802 107.282 108.800 -1.193 0.000 2.583 352 G HA2 0.024 3.984 3.960 0.000 0.000 0.275 352 G HA3 0.024 3.984 3.960 0.000 0.000 0.275 352 G C -0.762 174.008 174.900 -0.217 0.000 1.342 352 G CA -0.409 44.390 45.100 -0.501 0.000 1.030 352 G HN 0.462 nan 8.290 nan 0.000 0.520 353 H N 0.662 119.803 119.070 0.117 0.000 2.632 353 H HA 0.196 4.752 4.556 0.000 0.000 0.258 353 H C -1.533 173.884 175.328 0.148 0.000 1.278 353 H CA -1.312 54.802 56.048 0.111 0.000 1.352 353 H CB 1.764 31.575 29.762 0.083 0.000 1.418 353 H HN 0.226 nan 8.280 nan 0.000 0.513 354 P HA -0.207 nan 4.420 nan 0.000 0.218 354 P C 1.509 179.002 177.300 0.320 0.000 1.146 354 P CA 1.107 64.256 63.100 0.082 0.000 0.813 354 P CB 0.389 31.960 31.700 -0.215 0.000 0.778 355 E N -0.171 120.260 120.200 0.386 0.000 2.481 355 E HA 0.037 4.387 4.350 0.000 0.000 0.195 355 E C 1.057 177.789 176.600 0.219 0.000 1.047 355 E CA 0.776 57.401 56.400 0.376 0.000 0.867 355 E CB -0.823 29.090 29.700 0.354 0.000 0.858 355 E HN 0.095 nan 8.360 nan 0.000 0.513 356 A N 1.256 124.220 122.820 0.241 0.000 5.481 356 A HA -0.354 3.966 4.320 0.000 0.000 0.318 356 A C 0.853 178.509 177.584 0.121 0.000 1.837 356 A CA 2.706 54.858 52.037 0.193 0.000 0.717 356 A CB -1.945 17.191 19.000 0.227 0.000 1.349 356 A HN 1.231 nan 8.150 nan 0.000 0.388 357 S N -0.995 114.764 115.700 0.098 0.000 3.681 357 S HA -0.027 4.443 4.470 0.000 0.000 0.473 357 S C -1.747 172.858 174.600 0.008 0.000 0.830 357 S CA 0.980 59.202 58.200 0.037 0.000 1.355 357 S CB -1.052 62.164 63.200 0.027 0.000 0.892 357 S HN 1.237 nan 8.310 nan 0.000 0.649 358 P HA 0.783 nan 4.420 nan 0.000 0.280 358 P C 0.707 178.044 177.300 0.062 0.000 1.272 358 P CA 0.797 63.907 63.100 0.016 0.000 0.819 358 P CB 1.065 32.761 31.700 -0.006 0.000 1.122 359 G N -0.311 108.530 108.800 0.068 0.000 2.371 359 G HA2 0.085 4.045 3.960 0.000 0.000 0.663 359 G HA3 0.085 4.045 3.960 0.000 0.000 0.663 359 G C -3.238 171.728 174.900 0.110 0.000 1.311 359 G CA -0.950 44.203 45.100 0.088 0.000 0.985 359 G HN 0.475 nan 8.290 nan 0.000 0.566 360 P HA 0.280 nan 4.420 nan 0.000 0.269 360 P C 0.181 177.611 177.300 0.216 0.000 1.209 360 P CA 0.052 63.190 63.100 0.063 0.000 0.776 360 P CB 0.149 31.883 31.700 0.056 0.000 0.876 361 H N -0.354 118.757 119.070 0.067 0.000 2.526 361 H HA 0.010 4.567 4.556 0.000 0.000 0.274 361 H C 0.577 175.945 175.328 0.067 0.000 0.999 361 H CA -0.187 55.907 56.048 0.075 0.000 1.157 361 H CB 0.137 29.941 29.762 0.070 0.000 1.407 361 H HN 0.412 nan 8.280 nan 0.000 0.568 362 D N 1.435 121.941 120.400 0.176 0.000 2.203 362 D HA -0.162 4.478 4.640 0.000 0.000 0.199 362 D C 1.953 178.294 176.300 0.068 0.000 0.997 362 D CA 1.244 55.308 54.000 0.106 0.000 0.863 362 D CB 0.030 40.877 40.800 0.078 0.000 0.928 362 D HN 0.457 nan 8.370 nan 0.000 0.458 363 A N -0.151 122.704 122.820 0.058 0.000 2.308 363 A HA 0.478 4.798 4.320 0.000 0.000 0.217 363 A C 2.071 179.641 177.584 -0.024 0.000 1.216 363 A CA 0.752 52.747 52.037 -0.070 0.000 0.864 363 A CB -0.068 18.812 19.000 -0.201 0.000 0.902 363 A HN 0.141 nan 8.150 nan 0.000 0.499 364 A N 1.646 124.531 122.820 0.108 0.000 1.986 364 A HA -0.099 4.222 4.320 0.000 0.000 0.220 364 A C 0.092 177.823 177.584 0.245 0.000 1.171 364 A CA 1.980 54.156 52.037 0.231 0.000 0.640 364 A CB -1.393 17.691 19.000 0.140 0.000 0.811 364 A HN 0.466 nan 8.150 nan 0.000 0.451 365 P HA -0.111 nan 4.420 nan 0.000 0.220 365 P C 1.364 178.715 177.300 0.085 0.000 1.148 365 P CA 0.590 63.749 63.100 0.098 0.000 0.803 365 P CB -0.184 31.547 31.700 0.050 0.000 0.782 366 L N -1.997 119.223 121.223 -0.006 0.000 2.137 366 L HA -0.205 4.135 4.340 0.000 0.000 0.213 366 L C 2.291 179.138 176.870 -0.037 0.000 1.085 366 L CA 1.741 56.546 54.840 -0.059 0.000 0.760 366 L CB -0.991 40.887 42.059 -0.302 0.000 0.893 366 L HN -0.123 nan 8.230 nan 0.000 0.434 367 F N -0.365 119.581 119.950 -0.007 0.000 2.146 367 F HA -0.209 4.318 4.527 0.000 0.000 0.298 367 F C 2.320 178.146 175.800 0.044 0.000 1.096 367 F CA 1.382 59.388 58.000 0.010 0.000 1.275 367 F CB -0.501 38.542 39.000 0.073 0.000 1.008 367 F HN 0.155 nan 8.300 nan 0.000 0.480 368 D N -1.137 119.398 120.400 0.225 0.000 2.123 368 D HA -0.244 4.396 4.640 0.000 0.000 0.196 368 D C 2.013 178.366 176.300 0.088 0.000 0.992 368 D CA 1.650 55.728 54.000 0.130 0.000 0.833 368 D CB -0.805 40.049 40.800 0.089 0.000 0.954 368 D HN 0.312 nan 8.370 nan 0.000 0.455 369 H N 0.254 119.294 119.070 -0.050 0.000 2.353 369 H HA -0.188 4.368 4.556 0.000 0.000 0.298 369 H C 1.836 177.078 175.328 -0.142 0.000 1.103 369 H CA 1.276 57.215 56.048 -0.181 0.000 1.293 369 H CB -0.604 28.896 29.762 -0.437 0.000 1.372 369 H HN 0.041 nan 8.280 nan 0.000 0.501 370 F N 0.855 120.654 119.950 -0.252 0.000 2.046 370 F HA -0.195 4.332 4.527 0.000 0.000 0.297 370 F C 2.276 177.942 175.800 -0.223 0.000 1.123 370 F CA 1.265 59.122 58.000 -0.237 0.000 1.199 370 F CB -0.868 37.998 39.000 -0.224 0.000 0.972 370 F HN 0.173 nan 8.300 nan 0.000 0.474 371 I N 0.716 121.147 120.570 -0.232 0.000 2.194 371 I HA -0.295 3.875 4.170 0.000 0.000 0.246 371 I C 2.383 178.284 176.117 -0.360 0.000 1.093 371 I CA 1.428 62.486 61.300 -0.403 0.000 1.355 371 I CB -1.491 36.399 38.000 -0.184 0.000 1.046 371 I HN 0.320 nan 8.210 nan 0.000 0.413 372 E N 0.472 120.543 120.200 -0.215 0.000 2.038 372 E HA -0.216 4.134 4.350 0.000 0.000 0.195 372 E C 2.423 178.898 176.600 -0.207 0.000 1.000 372 E CA 1.049 57.352 56.400 -0.163 0.000 0.803 372 E CB -0.147 29.498 29.700 -0.091 0.000 0.750 372 E HN 0.393 nan 8.360 nan 0.000 0.448 373 L N 0.809 121.862 121.223 -0.284 0.000 1.963 373 L HA -0.299 4.041 4.340 0.000 0.000 0.220 373 L C 2.571 179.336 176.870 -0.176 0.000 1.076 373 L CA 1.460 56.163 54.840 -0.228 0.000 0.772 373 L CB -0.697 41.209 42.059 -0.255 0.000 0.892 373 L HN 0.260 nan 8.230 nan 0.000 0.435 374 I N -0.287 120.083 120.570 -0.334 0.000 2.087 374 I HA -0.382 3.788 4.170 0.000 0.000 0.240 374 I C 2.508 178.502 176.117 -0.207 0.000 1.054 374 I CA 1.728 62.815 61.300 -0.356 0.000 1.311 374 I CB -0.485 37.066 38.000 -0.749 0.000 1.024 374 I HN 0.349 nan 8.210 nan 0.000 0.402 375 E N 0.182 120.197 120.200 -0.308 0.000 2.130 375 E HA -0.318 4.032 4.350 0.000 0.000 0.196 375 E C 2.206 178.787 176.600 -0.032 0.000 0.998 375 E CA 1.658 57.978 56.400 -0.132 0.000 0.806 375 E CB -0.171 29.475 29.700 -0.090 0.000 0.738 375 E HN 0.554 nan 8.360 nan 0.000 0.459 376 Q N 0.059 119.837 119.800 -0.036 0.000 2.172 376 Q HA -0.206 4.134 4.340 0.000 0.000 0.200 376 Q C 1.990 178.014 176.000 0.040 0.000 0.964 376 Q CA 1.088 56.892 55.803 0.001 0.000 0.855 376 Q CB -0.294 28.442 28.738 -0.004 0.000 0.918 376 Q HN 0.475 nan 8.270 nan 0.000 0.444 377 Y N 1.302 121.560 120.300 -0.069 0.000 2.181 377 Y HA -0.144 4.406 4.550 0.000 0.000 0.288 377 Y C 2.080 177.967 175.900 -0.021 0.000 1.146 377 Y CA 1.770 59.845 58.100 -0.042 0.000 1.164 377 Y CB 0.123 38.550 38.460 -0.056 0.000 0.982 377 Y HN 0.046 nan 8.280 nan 0.000 0.515 378 R N 0.077 120.563 120.500 -0.023 0.000 2.189 378 R HA -0.094 4.246 4.340 0.000 0.000 0.218 378 R C 2.207 178.460 176.300 -0.078 0.000 1.074 378 R CA 1.101 57.154 56.100 -0.078 0.000 0.991 378 R CB -0.125 30.213 30.300 0.063 0.000 0.883 378 R HN 0.251 nan 8.270 nan 0.000 0.457 379 K N 0.121 120.493 120.400 -0.048 0.000 2.057 379 K HA -0.053 4.267 4.320 0.000 0.000 0.207 379 K C 0.421 176.981 176.600 -0.066 0.000 1.049 379 K CA 1.241 57.506 56.287 -0.037 0.000 0.931 379 K CB 0.165 32.654 32.500 -0.017 0.000 0.714 379 K HN 0.072 nan 8.250 nan 0.000 0.440 380 T N 0.000 114.491 114.554 -0.105 0.000 3.816 380 T HA 0.000 4.350 4.350 0.000 0.000 0.228 380 T CA 0.000 62.025 62.100 -0.125 0.000 1.349 380 T CB 0.000 68.815 68.868 -0.089 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658