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 2ppy_1_F DATA FIRST_RESID 3 DATA SEQUENCE AVETKKQYLT VFKEDGIAEI HLHINKSNSY DLEFYKEFNA AIDDIRFDPD DATA SEQUENCE IKVVIVXSDV PKFFSAGADI NFLRSADPRF KTQFCLFCNE TLDKIARSPQ DATA SEQUENCE VYIACLEGHT VGGGLEXALA CDLRFXGDEA GKIGLPEVSL GVLAGTGGTQ DATA SEQUENCE RLARLIGYSR ALDXNITGET ITPQEALEIG LVNRVFPQAE TRERTREYAR DATA SEQUENCE KLANSATYAV SNIKLAIXNG KEXPLNVAIR YEGELQNLLF RSEDAKEGLS DATA SEQUENCE AFLEKRQPNW KGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.599 177.584 0.024 0.000 1.274 3 A CA 0.000 52.048 52.037 0.018 0.000 0.836 3 A CB 0.000 19.007 19.000 0.012 0.000 0.831 4 V N 0.364 120.288 119.914 0.016 0.000 3.503 4 V HA 0.503 4.622 4.120 -0.002 0.000 0.294 4 V C 0.402 176.505 176.094 0.016 0.000 1.102 4 V CA -0.030 62.283 62.300 0.022 0.000 0.979 4 V CB 1.084 32.912 31.823 0.008 0.000 1.240 4 V HN 0.934 nan 8.190 nan 0.000 0.444 5 E N 0.115 120.323 120.200 0.015 0.000 2.373 5 E HA 0.267 4.616 4.350 -0.002 0.000 0.233 5 E C -0.631 175.832 176.600 -0.229 0.000 1.035 5 E CA -0.363 55.994 56.400 -0.072 0.000 0.930 5 E CB 0.317 30.143 29.700 0.209 0.000 1.278 5 E HN 0.532 nan 8.360 nan 0.000 0.452 6 T N 2.324 116.767 114.554 -0.185 0.000 2.926 6 T HA 0.131 4.480 4.350 -0.002 0.000 0.307 6 T C 0.098 174.669 174.700 -0.215 0.000 1.059 6 T CA 0.013 62.018 62.100 -0.157 0.000 1.122 6 T CB 0.923 69.736 68.868 -0.092 0.000 0.972 6 T HN 0.324 nan 8.240 nan 0.000 0.545 7 K N 1.710 122.026 120.400 -0.141 0.000 2.303 7 K HA 0.742 5.061 4.320 -0.002 0.000 0.233 7 K C -0.160 176.420 176.600 -0.035 0.000 1.046 7 K CA -1.014 55.215 56.287 -0.096 0.000 0.895 7 K CB 1.549 34.008 32.500 -0.069 0.000 1.220 7 K HN 0.435 nan 8.250 nan 0.000 0.470 8 K N -0.096 120.316 120.400 0.021 0.000 2.308 8 K HA 0.113 4.432 4.320 -0.002 0.000 0.268 8 K C 0.532 177.150 176.600 0.029 0.000 0.992 8 K CA -0.767 55.525 56.287 0.009 0.000 0.836 8 K CB 1.241 33.744 32.500 0.005 0.000 1.507 8 K HN 0.494 nan 8.250 nan 0.000 0.394 9 Q N 0.146 119.902 119.800 -0.074 0.000 1.969 9 Q HA -0.046 4.293 4.340 -0.002 0.000 0.198 9 Q C 1.030 176.929 176.000 -0.167 0.000 0.978 9 Q CA 1.854 57.523 55.803 -0.223 0.000 0.830 9 Q CB 0.058 28.463 28.738 -0.555 0.000 0.896 9 Q HN 0.546 nan 8.270 nan 0.000 0.431 10 Y N -0.100 120.236 120.300 0.060 0.000 2.466 10 Y HA 0.285 4.834 4.550 -0.002 0.000 0.272 10 Y C 0.521 176.165 175.900 -0.427 0.000 1.169 10 Y CA -0.484 57.587 58.100 -0.048 0.000 1.285 10 Y CB 0.671 39.209 38.460 0.130 0.000 1.078 10 Y HN 0.152 nan 8.280 nan 0.000 0.523 11 L N -1.320 119.754 121.223 -0.248 0.000 2.540 11 L HA 0.748 5.087 4.340 -0.002 0.000 0.256 11 L C -1.473 175.426 176.870 0.049 0.000 1.001 11 L CA -0.461 54.224 54.840 -0.258 0.000 0.843 11 L CB 2.680 44.791 42.059 0.085 0.000 1.436 11 L HN -0.321 nan 8.230 nan 0.000 0.410 12 T N 1.950 116.621 114.554 0.195 0.000 2.916 12 T HA 0.574 4.924 4.350 -0.002 0.000 0.298 12 T C -1.088 173.553 174.700 -0.098 0.000 1.031 12 T CA -0.342 61.781 62.100 0.038 0.000 0.993 12 T CB 2.015 70.886 68.868 0.004 0.000 1.045 12 T HN 0.415 nan 8.240 nan 0.000 0.454 13 V N 3.702 123.467 119.914 -0.248 0.000 2.435 13 V HA 0.594 4.713 4.120 -0.002 0.000 0.290 13 V C -1.050 174.825 176.094 -0.366 0.000 1.030 13 V CA -0.769 61.435 62.300 -0.160 0.000 0.881 13 V CB 1.013 32.798 31.823 -0.063 0.000 0.983 13 V HN 0.796 nan 8.190 nan 0.000 0.445 14 F N 3.435 123.419 119.950 0.057 0.000 2.427 14 F HA 0.548 5.074 4.527 -0.002 0.000 0.348 14 F C 0.411 176.232 175.800 0.035 0.000 1.125 14 F CA -0.704 57.311 58.000 0.024 0.000 0.989 14 F CB 1.564 40.563 39.000 -0.002 0.000 1.165 14 F HN 0.291 nan 8.300 nan 0.000 0.442 15 K N 3.166 123.664 120.400 0.164 0.000 2.235 15 K HA 0.566 4.885 4.320 -0.002 0.000 0.266 15 K C -0.821 175.839 176.600 0.100 0.000 0.980 15 K CA -0.745 55.605 56.287 0.106 0.000 0.849 15 K CB 2.353 34.887 32.500 0.058 0.000 1.098 15 K HN 0.654 nan 8.250 nan 0.000 0.445 16 E N 2.972 123.222 120.200 0.083 0.000 2.481 16 E HA 0.027 4.376 4.350 -0.002 0.000 0.301 16 E C -1.410 175.221 176.600 0.051 0.000 0.948 16 E CA -0.447 55.992 56.400 0.065 0.000 0.804 16 E CB 0.877 30.618 29.700 0.069 0.000 1.265 16 E HN 0.599 nan 8.360 nan 0.000 0.406 17 D N 3.421 123.846 120.400 0.042 0.000 2.735 17 D HA -0.195 4.444 4.640 -0.002 0.000 0.235 17 D C 0.709 177.031 176.300 0.036 0.000 1.175 17 D CA 1.816 55.839 54.000 0.037 0.000 0.683 17 D CB -1.427 39.395 40.800 0.036 0.000 1.008 17 D HN 1.051 nan 8.370 nan 0.000 0.416 18 G N -0.461 108.359 108.800 0.032 0.000 2.168 18 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.257 18 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.257 18 G C 0.330 175.244 174.900 0.023 0.000 0.997 18 G CA 0.533 45.648 45.100 0.025 0.000 0.708 18 G HN 0.609 nan 8.290 nan 0.000 0.520 19 I N 0.133 120.724 120.570 0.034 0.000 2.499 19 I HA 0.637 4.806 4.170 -0.002 0.000 0.288 19 I C 0.144 176.292 176.117 0.052 0.000 1.048 19 I CA -0.793 60.528 61.300 0.036 0.000 1.062 19 I CB 2.184 40.217 38.000 0.054 0.000 1.238 19 I HN 0.229 nan 8.210 nan 0.000 0.426 20 A N 5.767 128.605 122.820 0.029 0.000 2.318 20 A HA 0.687 5.006 4.320 -0.002 0.000 0.324 20 A C -0.623 177.013 177.584 0.087 0.000 1.170 20 A CA -0.527 51.544 52.037 0.057 0.000 0.810 20 A CB 0.805 19.807 19.000 0.003 0.000 1.198 20 A HN 0.728 nan 8.150 nan 0.000 0.484 21 E N 2.341 122.671 120.200 0.218 0.000 2.145 21 E HA 0.393 4.742 4.350 -0.002 0.000 0.270 21 E C -1.145 175.701 176.600 0.408 0.000 0.906 21 E CA -0.311 56.276 56.400 0.312 0.000 0.761 21 E CB 1.933 31.919 29.700 0.477 0.000 1.116 21 E HN 0.600 nan 8.360 nan 0.000 0.408 22 I N 4.025 124.770 120.570 0.291 0.000 2.287 22 I HA 0.123 4.292 4.170 -0.002 0.000 0.290 22 I C 0.148 176.469 176.117 0.340 0.000 1.069 22 I CA -0.342 61.141 61.300 0.304 0.000 1.237 22 I CB 0.148 38.318 38.000 0.284 0.000 1.418 22 I HN 0.372 nan 8.210 nan 0.000 0.481 23 H N 7.148 126.382 119.070 0.274 0.000 2.668 23 H HA 0.388 4.943 4.556 -0.002 0.000 0.303 23 H C -0.396 175.055 175.328 0.206 0.000 1.074 23 H CA -0.639 55.583 56.048 0.291 0.000 1.406 23 H CB 1.441 31.470 29.762 0.444 0.000 1.442 23 H HN 0.373 nan 8.280 nan 0.000 0.482 24 L N 5.232 126.551 121.223 0.160 0.000 2.292 24 L HA 0.211 4.550 4.340 -0.002 0.000 0.284 24 L C 0.508 177.407 176.870 0.049 0.000 1.065 24 L CA -0.462 54.369 54.840 -0.015 0.000 0.806 24 L CB 0.616 42.549 42.059 -0.211 0.000 1.175 24 L HN 0.697 nan 8.230 nan 0.000 0.431 25 H N 3.245 122.371 119.070 0.094 0.000 2.643 25 H HA 0.288 4.843 4.556 -0.002 0.000 0.229 25 H C 0.042 175.442 175.328 0.120 0.000 1.410 25 H CA -0.377 55.722 56.048 0.085 0.000 1.458 25 H CB -0.110 29.723 29.762 0.119 0.000 1.792 25 H HN 0.549 nan 8.280 nan 0.000 0.563 26 I N 0.361 120.933 120.570 0.003 0.000 2.512 26 I HA 0.014 4.183 4.170 -0.002 0.000 0.247 26 I C 1.048 177.170 176.117 0.007 0.000 1.094 26 I CA 0.508 61.806 61.300 -0.003 0.000 1.427 26 I CB 0.248 38.028 38.000 -0.367 0.000 1.149 26 I HN 0.396 nan 8.210 nan 0.000 0.438 27 N N 0.766 119.415 118.700 -0.085 0.000 3.039 27 N HA 0.063 4.802 4.740 -0.002 0.000 0.257 27 N C 0.085 175.523 175.510 -0.120 0.000 1.497 27 N CA -0.382 52.611 53.050 -0.094 0.000 0.861 27 N CB 1.312 39.698 38.487 -0.169 0.000 1.479 27 N HN -0.144 nan 8.380 nan 0.000 0.547 28 K N -0.160 120.156 120.400 -0.140 0.000 2.442 28 K HA -0.014 4.305 4.320 -0.002 0.000 0.198 28 K C 0.930 177.284 176.600 -0.410 0.000 1.042 28 K CA 1.676 57.860 56.287 -0.171 0.000 0.958 28 K CB -0.380 32.043 32.500 -0.130 0.000 0.766 28 K HN 0.467 nan 8.250 nan 0.000 0.474 29 S N -0.478 114.901 115.700 -0.535 0.000 2.733 29 S HA 0.153 4.623 4.470 -0.002 0.000 0.247 29 S C -0.040 174.299 174.600 -0.436 0.000 1.043 29 S CA -0.509 57.100 58.200 -0.984 0.000 1.066 29 S CB -0.193 62.440 63.200 -0.946 0.000 1.045 29 S HN 0.226 nan 8.310 nan 0.000 0.586 30 N N 1.672 120.195 118.700 -0.296 0.000 2.735 30 N HA -0.129 4.610 4.740 -0.002 0.000 0.248 30 N C -1.052 174.287 175.510 -0.285 0.000 1.083 30 N CA 0.846 53.731 53.050 -0.275 0.000 0.703 30 N CB -1.775 36.561 38.487 -0.252 0.000 1.005 30 N HN 0.537 nan 8.380 nan 0.000 0.550 31 S N 0.844 116.376 115.700 -0.280 0.000 2.474 31 S HA 0.308 4.777 4.470 -0.002 0.000 0.276 31 S C 0.362 174.760 174.600 -0.335 0.000 1.227 31 S CA -0.692 57.334 58.200 -0.290 0.000 1.050 31 S CB 0.326 63.375 63.200 -0.251 0.000 0.939 31 S HN 0.349 nan 8.310 nan 0.000 0.490 32 Y N 1.536 121.664 120.300 -0.287 0.000 2.408 32 Y HA 0.767 5.317 4.550 -0.001 0.000 0.324 32 Y C 0.278 176.077 175.900 -0.168 0.000 1.302 32 Y CA -1.078 56.842 58.100 -0.300 0.000 1.384 32 Y CB 0.645 38.942 38.460 -0.273 0.000 1.367 32 Y HN 0.568 nan 8.280 nan 0.000 0.525 33 D N 0.467 120.894 120.400 0.045 0.000 2.837 33 D HA 0.077 4.716 4.640 -0.002 0.000 0.294 33 D C 0.349 176.728 176.300 0.132 0.000 1.158 33 D CA -0.618 53.074 54.000 -0.513 0.000 1.073 33 D CB 1.012 41.219 40.800 -0.987 0.000 1.419 33 D HN 0.657 nan 8.370 nan 0.000 0.584 34 L N 0.432 121.575 121.223 -0.135 0.000 2.056 34 L HA -0.055 4.284 4.340 -0.002 0.000 0.207 34 L C 2.012 179.093 176.870 0.352 0.000 1.078 34 L CA 1.882 57.021 54.840 0.499 0.000 0.749 34 L CB -0.980 41.380 42.059 0.501 0.000 0.901 34 L HN 0.334 nan 8.230 nan 0.000 0.433 35 E N -0.470 119.858 120.200 0.213 0.000 2.070 35 E HA -0.296 4.053 4.350 -0.002 0.000 0.197 35 E C 2.121 178.915 176.600 0.324 0.000 1.004 35 E CA 1.719 58.281 56.400 0.269 0.000 0.805 35 E CB -0.748 29.165 29.700 0.355 0.000 0.744 35 E HN 0.580 nan 8.360 nan 0.000 0.451 36 F N 0.793 120.836 119.950 0.156 0.000 2.069 36 F HA -0.278 4.248 4.527 -0.002 0.000 0.298 36 F C 2.240 178.105 175.800 0.109 0.000 1.113 36 F CA 1.437 59.496 58.000 0.098 0.000 1.214 36 F CB -0.746 38.176 39.000 -0.129 0.000 0.978 36 F HN -0.034 nan 8.300 nan 0.000 0.474 37 Y N 0.997 121.232 120.300 -0.107 0.000 2.333 37 Y HA -0.174 4.375 4.550 -0.002 0.000 0.290 37 Y C 2.393 178.367 175.900 0.123 0.000 1.144 37 Y CA 1.802 59.817 58.100 -0.142 0.000 1.228 37 Y CB -0.465 38.067 38.460 0.119 0.000 0.985 37 Y HN 0.105 nan 8.280 nan 0.000 0.542 38 K N -0.111 120.508 120.400 0.364 0.000 2.057 38 K HA -0.181 4.138 4.320 -0.002 0.000 0.206 38 K C 1.894 178.581 176.600 0.145 0.000 1.050 38 K CA 1.683 58.164 56.287 0.324 0.000 0.935 38 K CB -0.145 32.456 32.500 0.169 0.000 0.715 38 K HN 0.420 nan 8.250 nan 0.000 0.439 39 E N -0.005 120.217 120.200 0.037 0.000 2.106 39 E HA -0.172 4.177 4.350 -0.002 0.000 0.192 39 E C 1.847 178.400 176.600 -0.078 0.000 0.984 39 E CA 0.814 57.205 56.400 -0.015 0.000 0.806 39 E CB -0.111 29.593 29.700 0.008 0.000 0.750 39 E HN 0.191 nan 8.360 nan 0.000 0.458 40 F N 2.387 122.072 119.950 -0.443 0.000 2.186 40 F HA -0.164 4.362 4.527 -0.001 0.000 0.299 40 F C 2.079 177.766 175.800 -0.188 0.000 1.090 40 F CA 1.514 59.250 58.000 -0.440 0.000 1.307 40 F CB -0.239 38.249 39.000 -0.852 0.000 1.019 40 F HN -0.065 nan 8.300 nan 0.000 0.489 41 N N 0.418 119.082 118.700 -0.059 0.000 2.142 41 N HA -0.139 4.600 4.740 -0.002 0.000 0.186 41 N C 1.840 177.312 175.510 -0.064 0.000 1.023 41 N CA 1.560 54.568 53.050 -0.071 0.000 0.852 41 N CB -0.422 38.102 38.487 0.061 0.000 0.998 41 N HN 0.260 nan 8.380 nan 0.000 0.424 42 A N 0.184 122.994 122.820 -0.017 0.000 1.930 42 A HA 0.097 4.416 4.320 -0.002 0.000 0.217 42 A C 2.321 179.876 177.584 -0.049 0.000 1.175 42 A CA 1.745 53.776 52.037 -0.010 0.000 0.627 42 A CB -1.157 17.847 19.000 0.007 0.000 0.815 42 A HN 0.436 nan 8.150 nan 0.000 0.443 43 A N 0.006 122.762 122.820 -0.107 0.000 1.902 43 A HA -0.060 4.259 4.320 -0.002 0.000 0.217 43 A C 2.106 179.615 177.584 -0.125 0.000 1.181 43 A CA 1.457 53.423 52.037 -0.118 0.000 0.623 43 A CB -0.570 18.336 19.000 -0.157 0.000 0.818 43 A HN 0.499 nan 8.150 nan 0.000 0.443 44 I N -0.184 120.260 120.570 -0.210 0.000 2.179 44 I HA -0.233 3.936 4.170 -0.002 0.000 0.242 44 I C 1.911 178.017 176.117 -0.019 0.000 1.088 44 I CA 1.496 62.716 61.300 -0.133 0.000 1.357 44 I CB -0.500 37.350 38.000 -0.248 0.000 1.051 44 I HN 0.262 nan 8.210 nan 0.000 0.409 45 D N 0.654 121.057 120.400 0.006 0.000 2.097 45 D HA -0.231 4.408 4.640 -0.002 0.000 0.195 45 D C 1.729 178.151 176.300 0.204 0.000 0.989 45 D CA 1.660 55.735 54.000 0.125 0.000 0.827 45 D CB -0.412 40.461 40.800 0.122 0.000 0.966 45 D HN 0.365 nan 8.370 nan 0.000 0.456 46 D N 0.267 120.727 120.400 0.101 0.000 2.123 46 D HA -0.115 4.524 4.640 -0.002 0.000 0.196 46 D C 2.148 178.513 176.300 0.107 0.000 0.992 46 D CA 0.816 54.874 54.000 0.096 0.000 0.833 46 D CB -0.124 40.692 40.800 0.027 0.000 0.954 46 D HN 0.152 nan 8.370 nan 0.000 0.455 47 I N -0.265 120.341 120.570 0.061 0.000 2.394 47 I HA -0.168 4.001 4.170 -0.002 0.000 0.251 47 I C 2.597 178.741 176.117 0.044 0.000 1.136 47 I CA 0.625 61.950 61.300 0.041 0.000 1.425 47 I CB -0.229 37.779 38.000 0.013 0.000 1.079 47 I HN 0.017 nan 8.210 nan 0.000 0.425 48 R N 0.446 120.973 120.500 0.044 0.000 2.080 48 R HA -0.153 4.186 4.340 -0.002 0.000 0.236 48 R C 1.912 178.126 176.300 -0.144 0.000 1.137 48 R CA 1.626 57.685 56.100 -0.068 0.000 0.943 48 R CB -0.370 29.844 30.300 -0.144 0.000 0.846 48 R HN 0.210 nan 8.270 nan 0.000 0.431 49 F N 0.566 120.513 119.950 -0.005 0.000 2.816 49 F HA -0.008 4.518 4.527 -0.002 0.000 0.302 49 F C 0.621 176.415 175.800 -0.009 0.000 1.178 49 F CA 0.326 58.322 58.000 -0.008 0.000 1.421 49 F CB 0.066 39.060 39.000 -0.009 0.000 1.114 49 F HN -0.106 nan 8.300 nan 0.000 0.573 50 D N 0.431 120.893 120.400 0.104 0.000 2.473 50 D HA 0.176 4.815 4.640 -0.002 0.000 0.226 50 D C -1.993 174.319 176.300 0.021 0.000 1.089 50 D CA -2.123 51.915 54.000 0.063 0.000 0.883 50 D CB 1.359 42.190 40.800 0.051 0.000 1.029 50 D HN -0.006 nan 8.370 nan 0.000 0.517 51 P HA -0.076 nan 4.420 nan 0.000 0.222 51 P C 0.570 177.862 177.300 -0.013 0.000 1.142 51 P CA 0.804 63.894 63.100 -0.016 0.000 0.788 51 P CB 0.449 32.139 31.700 -0.018 0.000 0.767 52 D N -1.431 118.970 120.400 0.002 0.000 2.333 52 D HA 0.015 4.654 4.640 -0.002 0.000 0.208 52 D C 0.675 176.979 176.300 0.007 0.000 0.984 52 D CA 0.463 54.466 54.000 0.006 0.000 0.873 52 D CB 0.213 41.021 40.800 0.015 0.000 0.935 52 D HN 0.137 nan 8.370 nan 0.000 0.521 53 I N 2.099 122.671 120.570 0.004 0.000 2.396 53 I HA 0.020 4.189 4.170 -0.002 0.000 0.289 53 I C 1.356 177.468 176.117 -0.008 0.000 1.056 53 I CA 0.122 61.422 61.300 -0.001 0.000 1.365 53 I CB 1.277 39.273 38.000 -0.007 0.000 1.407 53 I HN -0.258 nan 8.210 nan 0.000 0.509 54 K N 4.765 125.161 120.400 -0.006 0.000 2.350 54 K HA 0.282 4.601 4.320 -0.002 0.000 0.196 54 K C 0.182 176.776 176.600 -0.011 0.000 1.084 54 K CA 0.563 56.847 56.287 -0.005 0.000 0.967 54 K CB 0.604 33.103 32.500 -0.002 0.000 0.950 54 K HN 0.374 nan 8.250 nan 0.000 0.512 55 V N 1.497 121.397 119.914 -0.023 0.000 2.823 55 V HA 0.426 4.545 4.120 -0.002 0.000 0.312 55 V C -0.653 175.369 176.094 -0.119 0.000 1.072 55 V CA -1.048 61.227 62.300 -0.043 0.000 0.937 55 V CB 2.642 34.475 31.823 0.017 0.000 1.013 55 V HN -0.244 nan 8.190 nan 0.000 0.430 56 V N 4.898 124.656 119.914 -0.261 0.000 2.443 56 V HA 0.513 4.632 4.120 -0.002 0.000 0.293 56 V C -0.435 175.500 176.094 -0.265 0.000 1.021 56 V CA -0.296 61.766 62.300 -0.396 0.000 0.848 56 V CB 1.681 32.884 31.823 -1.033 0.000 0.998 56 V HN 0.678 nan 8.190 nan 0.000 0.424 57 I N 5.565 126.086 120.570 -0.082 0.000 2.339 57 I HA 0.501 4.670 4.170 -0.002 0.000 0.290 57 I C -0.050 176.109 176.117 0.071 0.000 0.994 57 I CA -0.502 60.802 61.300 0.007 0.000 1.191 57 I CB 1.738 39.775 38.000 0.062 0.000 1.343 57 I HN 0.294 nan 8.210 nan 0.000 0.458 61 D N 1.447 121.941 120.400 0.156 0.000 2.367 61 D HA 0.161 4.800 4.640 -0.002 0.000 0.207 61 D C 0.395 176.783 176.300 0.146 0.000 1.034 61 D CA 0.573 54.693 54.000 0.201 0.000 0.861 61 D CB 0.545 41.518 40.800 0.287 0.000 0.943 61 D HN 0.303 nan 8.370 nan 0.000 0.515 62 V N 4.177 124.167 119.914 0.126 0.000 2.432 62 V HA 0.160 4.279 4.120 -0.002 0.000 0.271 62 V C -1.997 174.187 176.094 0.150 0.000 1.046 62 V CA -1.397 60.975 62.300 0.119 0.000 0.945 62 V CB 1.215 33.090 31.823 0.086 0.000 0.992 62 V HN -0.055 nan 8.190 nan 0.000 0.471 63 P HA 0.080 nan 4.420 nan 0.000 0.268 63 P C 0.354 177.786 177.300 0.219 0.000 1.205 63 P CA -0.108 63.078 63.100 0.142 0.000 0.771 63 P CB 0.421 32.188 31.700 0.112 0.000 0.858 64 K N 0.005 120.465 120.400 0.099 0.000 3.529 64 K HA -0.192 4.127 4.320 -0.002 0.000 0.313 64 K C -1.166 175.302 176.600 -0.220 0.000 1.316 64 K CA 1.047 57.297 56.287 -0.062 0.000 0.988 64 K CB -1.532 30.983 32.500 0.025 0.000 1.252 64 K HN 0.388 nan 8.250 nan 0.000 0.438 65 F N -0.387 119.593 119.950 0.050 0.000 2.588 65 F HA 0.280 4.806 4.527 -0.002 0.000 0.318 65 F C 0.463 176.322 175.800 0.099 0.000 1.155 65 F CA -1.019 57.043 58.000 0.103 0.000 0.967 65 F CB 1.052 40.108 39.000 0.093 0.000 1.236 65 F HN -0.085 nan 8.300 nan 0.000 0.455 66 F N 1.444 121.495 119.950 0.169 0.000 2.220 66 F HA 0.379 4.905 4.527 -0.002 0.000 0.290 66 F C 0.715 176.575 175.800 0.099 0.000 1.080 66 F CA 1.079 59.136 58.000 0.095 0.000 1.318 66 F CB 0.318 39.348 39.000 0.051 0.000 1.063 66 F HN 0.372 nan 8.300 nan 0.000 0.498 67 S N -1.555 114.290 115.700 0.242 0.000 2.608 67 S HA 0.559 5.028 4.470 -0.002 0.000 0.285 67 S C -0.414 174.350 174.600 0.273 0.000 1.108 67 S CA -0.270 57.994 58.200 0.107 0.000 0.858 67 S CB 0.819 63.976 63.200 -0.071 0.000 1.077 67 S HN 0.448 nan 8.310 nan 0.000 0.450 68 A N 1.951 124.876 122.820 0.175 0.000 2.431 68 A HA 0.753 5.072 4.320 -0.002 0.000 0.239 68 A C 1.268 178.894 177.584 0.070 0.000 1.230 68 A CA 0.896 53.041 52.037 0.180 0.000 0.928 68 A CB -0.758 18.334 19.000 0.152 0.000 1.006 68 A HN 2.351 nan 8.150 nan 0.000 0.520 69 G N -0.902 107.933 108.800 0.059 0.000 2.472 69 G HA2 0.391 4.351 3.960 -0.002 0.000 0.205 69 G HA3 0.391 4.351 3.960 -0.002 0.000 0.205 69 G C 0.225 174.796 174.900 -0.548 0.000 1.270 69 G CA -0.380 44.716 45.100 -0.008 0.000 0.974 69 G HN 1.596 nan 8.290 nan 0.000 0.542 70 A N -0.206 122.180 122.820 -0.724 0.000 2.386 70 A HA 0.523 4.842 4.320 -0.002 0.000 0.248 70 A C 0.528 177.883 177.584 -0.382 0.000 1.082 70 A CA 0.769 52.265 52.037 -0.901 0.000 0.789 70 A CB 0.332 19.154 19.000 -0.297 0.000 1.025 70 A HN 0.938 nan 8.150 nan 0.000 0.490 71 D N 1.577 121.799 120.400 -0.296 0.000 2.371 71 D HA 0.055 4.694 4.640 -0.002 0.000 0.256 71 D C 0.942 177.227 176.300 -0.025 0.000 1.193 71 D CA -0.376 53.540 54.000 -0.140 0.000 0.881 71 D CB 0.425 41.155 40.800 -0.115 0.000 1.143 71 D HN 0.301 nan 8.370 nan 0.000 0.473 72 I N 3.950 124.499 120.570 -0.035 0.000 2.493 72 I HA -0.215 3.954 4.170 -0.002 0.000 0.254 72 I C 1.939 178.056 176.117 -0.000 0.000 1.160 72 I CA 0.584 61.878 61.300 -0.009 0.000 1.445 72 I CB -0.916 37.072 38.000 -0.019 0.000 1.086 72 I HN 0.472 nan 8.210 nan 0.000 0.433 73 N N 0.686 119.389 118.700 0.004 0.000 2.135 73 N HA -0.168 4.571 4.740 -0.002 0.000 0.186 73 N C 1.936 177.450 175.510 0.007 0.000 1.027 73 N CA 0.999 54.049 53.050 -0.001 0.000 0.849 73 N CB -0.455 38.033 38.487 0.001 0.000 1.002 73 N HN 0.263 nan 8.380 nan 0.000 0.425 74 F N 1.970 121.854 119.950 -0.110 0.000 2.161 74 F HA -0.074 4.452 4.527 -0.001 0.000 0.300 74 F C 2.218 177.935 175.800 -0.138 0.000 1.089 74 F CA 0.946 58.862 58.000 -0.139 0.000 1.282 74 F CB -0.240 38.657 39.000 -0.172 0.000 1.010 74 F HN -0.041 nan 8.300 nan 0.000 0.485 75 L N -0.063 121.153 121.223 -0.012 0.000 2.068 75 L HA -0.103 4.236 4.340 -0.002 0.000 0.204 75 L C 2.801 179.620 176.870 -0.084 0.000 1.076 75 L CA 1.245 56.055 54.840 -0.049 0.000 0.753 75 L CB -0.560 41.545 42.059 0.077 0.000 0.910 75 L HN 0.088 nan 8.230 nan 0.000 0.439 76 R N -0.034 120.432 120.500 -0.057 0.000 2.094 76 R HA -0.228 4.111 4.340 -0.002 0.000 0.239 76 R C 2.291 178.539 176.300 -0.087 0.000 1.137 76 R CA 2.385 58.453 56.100 -0.054 0.000 0.943 76 R CB -0.431 29.845 30.300 -0.040 0.000 0.850 76 R HN 0.557 nan 8.270 nan 0.000 0.433 77 S N -0.038 115.585 115.700 -0.128 0.000 2.481 77 S HA 0.146 4.615 4.470 -0.002 0.000 0.231 77 S C 0.857 175.335 174.600 -0.204 0.000 0.996 77 S CA 0.199 58.309 58.200 -0.151 0.000 0.942 77 S CB -0.077 63.030 63.200 -0.155 0.000 0.768 77 S HN 0.480 nan 8.310 nan 0.000 0.520 78 A N 3.250 125.909 122.820 -0.269 0.000 2.445 78 A HA 0.375 4.694 4.320 -0.002 0.000 0.242 78 A C 0.475 177.992 177.584 -0.112 0.000 1.075 78 A CA -0.270 51.596 52.037 -0.284 0.000 0.777 78 A CB 0.019 18.831 19.000 -0.313 0.000 1.013 78 A HN 0.631 nan 8.150 nan 0.000 0.493 79 D N 1.941 122.299 120.400 -0.070 0.000 2.329 79 D HA 0.183 4.822 4.640 -0.002 0.000 0.246 79 D C -2.126 174.214 176.300 0.066 0.000 1.111 79 D CA -1.349 52.649 54.000 -0.003 0.000 0.941 79 D CB 0.609 41.407 40.800 -0.003 0.000 1.169 79 D HN 0.135 nan 8.370 nan 0.000 0.441 80 P HA -0.193 nan 4.420 nan 0.000 0.217 80 P C 1.438 178.787 177.300 0.082 0.000 1.162 80 P CA 1.646 64.783 63.100 0.061 0.000 0.901 80 P CB 0.098 31.821 31.700 0.038 0.000 0.793 81 R N -2.203 118.346 120.500 0.082 0.000 2.096 81 R HA -0.130 4.209 4.340 -0.002 0.000 0.235 81 R C 2.315 178.682 176.300 0.111 0.000 1.127 81 R CA 1.260 57.408 56.100 0.081 0.000 0.968 81 R CB -0.967 29.376 30.300 0.071 0.000 0.861 81 R HN 0.231 nan 8.270 nan 0.000 0.440 82 F N 2.042 122.000 119.950 0.014 0.000 2.113 82 F HA -0.126 4.400 4.527 -0.002 0.000 0.297 82 F C 1.986 177.840 175.800 0.091 0.000 1.103 82 F CA 1.431 59.447 58.000 0.027 0.000 1.248 82 F CB 0.032 39.007 39.000 -0.041 0.000 0.999 82 F HN -0.213 nan 8.300 nan 0.000 0.475 83 K N -0.317 120.217 120.400 0.222 0.000 2.044 83 K HA -0.192 4.127 4.320 -0.002 0.000 0.210 83 K C 1.963 178.652 176.600 0.148 0.000 1.049 83 K CA 2.156 58.573 56.287 0.217 0.000 0.927 83 K CB -0.781 31.825 32.500 0.177 0.000 0.713 83 K HN 0.288 nan 8.250 nan 0.000 0.443 84 T N 1.552 116.151 114.554 0.075 0.000 2.635 84 T HA -0.169 4.180 4.350 -0.002 0.000 0.267 84 T C 1.872 176.571 174.700 -0.003 0.000 1.040 84 T CA 1.277 63.398 62.100 0.035 0.000 1.156 84 T CB -0.155 68.727 68.868 0.024 0.000 0.863 84 T HN 0.194 nan 8.240 nan 0.000 0.430 85 Q N 0.086 119.858 119.800 -0.048 0.000 2.119 85 Q HA 0.013 4.352 4.340 -0.002 0.000 0.201 85 Q C 2.044 178.006 176.000 -0.064 0.000 0.972 85 Q CA 1.008 56.764 55.803 -0.078 0.000 0.847 85 Q CB -0.697 27.960 28.738 -0.135 0.000 0.903 85 Q HN 0.602 nan 8.270 nan 0.000 0.433 86 F N 0.600 120.392 119.950 -0.262 0.000 2.102 86 F HA -0.216 4.310 4.527 -0.002 0.000 0.298 86 F C 2.155 177.961 175.800 0.010 0.000 1.105 86 F CA 1.071 58.992 58.000 -0.131 0.000 1.239 86 F CB -0.555 38.401 39.000 -0.074 0.000 0.991 86 F HN 0.031 nan 8.300 nan 0.000 0.474 87 C N 0.273 119.457 119.300 -0.193 0.000 2.446 87 C HA -0.109 4.350 4.460 -0.002 0.000 0.277 87 C C 2.695 177.536 174.990 -0.247 0.000 1.275 87 C CA 0.824 59.672 59.018 -0.282 0.000 1.727 87 C CB -1.514 26.185 27.740 -0.068 0.000 2.010 87 C HN 0.649 nan 8.230 nan 0.000 0.486 88 L N 0.395 121.540 121.223 -0.131 0.000 2.017 88 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 88 L C 2.129 178.929 176.870 -0.117 0.000 1.073 88 L CA 1.931 56.713 54.840 -0.097 0.000 0.745 88 L CB -1.182 40.854 42.059 -0.037 0.000 0.894 88 L HN 0.352 nan 8.230 nan 0.000 0.432 89 F N -0.290 119.519 119.950 -0.236 0.000 2.102 89 F HA -0.256 4.270 4.527 -0.002 0.000 0.298 89 F C 2.524 178.119 175.800 -0.343 0.000 1.105 89 F CA 1.858 59.725 58.000 -0.222 0.000 1.239 89 F CB -0.808 38.095 39.000 -0.162 0.000 0.991 89 F HN 0.202 nan 8.300 nan 0.000 0.474 90 C N 0.749 119.675 119.300 -0.624 0.000 2.429 90 C HA -0.189 4.270 4.460 -0.002 0.000 0.277 90 C C 2.672 177.241 174.990 -0.702 0.000 1.262 90 C CA 1.229 59.561 59.018 -1.143 0.000 1.733 90 C CB -1.489 25.377 27.740 -1.457 0.000 2.010 90 C HN 0.535 nan 8.230 nan 0.000 0.483 91 N N 0.855 119.285 118.700 -0.449 0.000 2.084 91 N HA -0.121 4.618 4.740 -0.002 0.000 0.190 91 N C 1.664 177.029 175.510 -0.243 0.000 1.030 91 N CA 1.318 54.205 53.050 -0.272 0.000 0.849 91 N CB -0.479 37.896 38.487 -0.187 0.000 1.012 91 N HN 0.646 nan 8.380 nan 0.000 0.423 92 E N -0.109 119.927 120.200 -0.274 0.000 2.153 92 E HA -0.096 4.253 4.350 -0.002 0.000 0.194 92 E C 1.639 178.072 176.600 -0.279 0.000 0.988 92 E CA 1.065 57.322 56.400 -0.239 0.000 0.811 92 E CB -0.074 29.499 29.700 -0.212 0.000 0.746 92 E HN 0.363 nan 8.360 nan 0.000 0.466 93 T N 1.588 115.902 114.554 -0.398 0.000 2.737 93 T HA -0.085 4.264 4.350 -0.002 0.000 0.265 93 T C 1.966 176.602 174.700 -0.108 0.000 1.038 93 T CA 0.744 62.673 62.100 -0.286 0.000 1.144 93 T CB -0.133 68.602 68.868 -0.221 0.000 0.866 93 T HN 0.103 nan 8.240 nan 0.000 0.434 94 L N 1.079 122.264 121.223 -0.063 0.000 2.093 94 L HA -0.091 4.248 4.340 -0.002 0.000 0.208 94 L C 2.345 179.163 176.870 -0.087 0.000 1.085 94 L CA 1.055 55.889 54.840 -0.010 0.000 0.755 94 L CB -0.688 41.374 42.059 0.005 0.000 0.904 94 L HN 0.192 nan 8.230 nan 0.000 0.435 95 D N 0.581 120.913 120.400 -0.113 0.000 2.218 95 D HA -0.162 4.477 4.640 -0.002 0.000 0.204 95 D C 2.059 178.285 176.300 -0.124 0.000 0.976 95 D CA 1.074 55.008 54.000 -0.110 0.000 0.853 95 D CB -0.034 40.702 40.800 -0.106 0.000 0.939 95 D HN 0.353 nan 8.370 nan 0.000 0.481 96 K N 0.310 120.622 120.400 -0.147 0.000 2.211 96 K HA -0.017 4.302 4.320 -0.002 0.000 0.203 96 K C 2.241 178.710 176.600 -0.218 0.000 1.050 96 K CA 0.359 56.551 56.287 -0.159 0.000 0.945 96 K CB 0.107 32.512 32.500 -0.159 0.000 0.732 96 K HN 0.182 nan 8.250 nan 0.000 0.451 97 I N 1.241 121.626 120.570 -0.307 0.000 2.163 97 I HA -0.305 3.864 4.170 -0.002 0.000 0.243 97 I C 2.422 178.363 176.117 -0.294 0.000 1.085 97 I CA 1.287 62.276 61.300 -0.519 0.000 1.347 97 I CB -0.441 37.207 38.000 -0.587 0.000 1.044 97 I HN 0.154 nan 8.210 nan 0.000 0.408 98 A N 0.611 123.328 122.820 -0.172 0.000 2.121 98 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 98 A C 2.209 179.760 177.584 -0.056 0.000 1.154 98 A CA 1.157 53.141 52.037 -0.088 0.000 0.679 98 A CB -0.452 18.509 19.000 -0.065 0.000 0.795 98 A HN 0.415 nan 8.150 nan 0.000 0.458 99 R N -0.287 120.168 120.500 -0.076 0.000 2.312 99 R HA 0.188 4.527 4.340 -0.002 0.000 0.205 99 R C -0.036 176.240 176.300 -0.040 0.000 0.904 99 R CA 0.072 56.146 56.100 -0.044 0.000 1.052 99 R CB 0.227 30.494 30.300 -0.054 0.000 1.014 99 R HN 0.304 nan 8.270 nan 0.000 0.503 100 S N 2.399 118.066 115.700 -0.054 0.000 2.584 100 S HA 0.110 4.579 4.470 -0.002 0.000 0.273 100 S C -1.502 173.117 174.600 0.032 0.000 1.311 100 S CA -1.190 57.001 58.200 -0.015 0.000 1.034 100 S CB 1.322 64.531 63.200 0.015 0.000 0.939 100 S HN 0.071 nan 8.310 nan 0.000 0.513 101 P HA -0.082 nan 4.420 nan 0.000 0.223 101 P C -0.164 177.171 177.300 0.060 0.000 1.151 101 P CA 0.798 63.919 63.100 0.034 0.000 0.787 101 P CB 0.229 31.933 31.700 0.007 0.000 0.788 102 Q N -0.047 119.812 119.800 0.098 0.000 2.306 102 Q HA 0.307 4.646 4.340 -0.002 0.000 0.241 102 Q C -0.276 175.823 176.000 0.165 0.000 0.948 102 Q CA -0.335 55.524 55.803 0.094 0.000 0.886 102 Q CB 0.743 29.506 28.738 0.042 0.000 1.227 102 Q HN -0.143 nan 8.270 nan 0.000 0.457 103 V N 2.858 122.830 119.914 0.096 0.000 2.461 103 V HA 0.136 4.255 4.120 -0.002 0.000 0.275 103 V C -0.852 175.310 176.094 0.114 0.000 1.047 103 V CA -0.354 62.023 62.300 0.128 0.000 0.955 103 V CB 0.030 31.911 31.823 0.097 0.000 0.988 103 V HN 0.586 nan 8.190 nan 0.000 0.471 104 Y N 5.206 125.506 120.300 -0.001 0.000 2.326 104 Y HA 0.576 5.125 4.550 -0.001 0.000 0.337 104 Y C 0.309 176.174 175.900 -0.058 0.000 1.023 104 Y CA -0.564 57.533 58.100 -0.005 0.000 1.143 104 Y CB 1.253 39.719 38.460 0.010 0.000 1.183 104 Y HN 0.439 nan 8.280 nan 0.000 0.485 105 I N 3.414 123.970 120.570 -0.023 0.000 2.406 105 I HA 0.563 4.732 4.170 -0.002 0.000 0.290 105 I C -0.428 175.613 176.117 -0.126 0.000 0.999 105 I CA -1.067 60.117 61.300 -0.193 0.000 1.124 105 I CB 1.716 39.552 38.000 -0.274 0.000 1.289 105 I HN 0.614 nan 8.210 nan 0.000 0.441 106 A N 5.293 127.988 122.820 -0.209 0.000 2.252 106 A HA 0.375 4.695 4.320 -0.002 0.000 0.309 106 A C -0.455 177.011 177.584 -0.198 0.000 1.285 106 A CA -0.344 51.607 52.037 -0.142 0.000 0.900 106 A CB 0.696 19.557 19.000 -0.232 0.000 1.157 106 A HN 0.853 nan 8.150 nan 0.000 0.536 107 C N 5.604 124.889 119.300 -0.026 0.000 2.200 107 C HA 0.545 5.004 4.460 -0.002 0.000 0.328 107 C C -0.055 174.949 174.990 0.023 0.000 1.148 107 C CA -0.611 58.439 59.018 0.054 0.000 1.624 107 C CB -2.004 25.817 27.740 0.135 0.000 2.167 107 C HN 0.687 nan 8.230 nan 0.000 0.484 108 L N 6.790 127.961 121.223 -0.087 0.000 2.259 108 L HA 0.379 4.719 4.340 -0.002 0.000 0.288 108 L C 0.863 177.741 176.870 0.014 0.000 1.051 108 L CA 0.322 55.085 54.840 -0.128 0.000 0.824 108 L CB 0.639 42.540 42.059 -0.263 0.000 1.206 108 L HN 0.716 nan 8.230 nan 0.000 0.429 109 E N 1.744 121.997 120.200 0.089 0.000 2.465 109 E HA 0.185 4.534 4.350 -0.002 0.000 0.209 109 E C 0.865 177.466 176.600 0.001 0.000 0.951 109 E CA -0.087 56.347 56.400 0.056 0.000 0.997 109 E CB 1.242 30.993 29.700 0.084 0.000 1.025 109 E HN 0.774 nan 8.360 nan 0.000 0.500 110 G N -0.367 108.452 108.800 0.031 0.000 3.211 110 G HA2 0.279 4.238 3.960 -0.002 0.000 0.262 110 G HA3 0.279 4.238 3.960 -0.002 0.000 0.262 110 G C -1.214 173.616 174.900 -0.116 0.000 1.352 110 G CA -0.827 44.210 45.100 -0.105 0.000 1.004 110 G HN 0.061 nan 8.290 nan 0.000 0.559 111 H N -0.424 118.556 119.070 -0.150 0.000 3.034 111 H HA 0.308 4.863 4.556 -0.001 0.000 0.324 111 H C -0.066 175.316 175.328 0.091 0.000 1.015 111 H CA 0.832 56.810 56.048 -0.117 0.000 1.429 111 H CB 0.591 30.157 29.762 -0.326 0.000 1.429 111 H HN 0.215 nan 8.280 nan 0.000 0.585 112 T N 4.436 119.108 114.554 0.197 0.000 3.241 112 T HA 0.361 4.710 4.350 -0.002 0.000 0.387 112 T C -0.521 174.266 174.700 0.145 0.000 1.451 112 T CA -0.725 61.490 62.100 0.191 0.000 1.363 112 T CB -0.396 68.477 68.868 0.009 0.000 1.074 112 T HN 0.457 nan 8.240 nan 0.000 0.598 113 V N -0.451 119.569 119.914 0.176 0.000 3.001 113 V HA 1.042 5.161 4.120 -0.002 0.000 0.314 113 V C 0.871 177.041 176.094 0.127 0.000 1.099 113 V CA -0.078 62.294 62.300 0.120 0.000 0.989 113 V CB 1.057 32.931 31.823 0.085 0.000 1.040 113 V HN 0.862 nan 8.190 nan 0.000 0.434 114 G N 2.472 111.330 108.800 0.097 0.000 2.611 114 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.301 114 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.301 114 G C 1.084 176.075 174.900 0.152 0.000 1.233 114 G CA 0.807 45.968 45.100 0.102 0.000 0.993 114 G HN 2.209 nan 8.290 nan 0.000 0.553 115 G N 0.468 109.389 108.800 0.200 0.000 2.479 115 G HA2 0.183 4.142 3.960 -0.002 0.000 0.220 115 G HA3 0.183 4.142 3.960 -0.002 0.000 0.220 115 G C 1.793 176.912 174.900 0.366 0.000 1.115 115 G CA 1.963 47.276 45.100 0.356 0.000 0.757 115 G HN 1.717 nan 8.290 nan 0.000 0.560 116 G N 0.786 109.767 108.800 0.302 0.000 2.404 116 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.215 116 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.215 116 G C 1.674 176.748 174.900 0.290 0.000 1.174 116 G CA 0.968 46.265 45.100 0.328 0.000 0.780 116 G HN 0.404 nan 8.290 nan 0.000 0.537 117 L N 0.807 122.138 121.223 0.180 0.000 2.093 117 L HA 0.220 4.559 4.340 -0.002 0.000 0.208 117 L C 1.517 178.436 176.870 0.081 0.000 1.085 117 L CA 0.728 55.621 54.840 0.088 0.000 0.755 117 L CB -0.634 41.460 42.059 0.057 0.000 0.904 117 L HN 0.290 nan 8.230 nan 0.000 0.435 121 L N 0.569 121.788 121.223 -0.006 0.000 2.131 121 L HA -0.089 4.250 4.340 -0.002 0.000 0.210 121 L C 2.792 179.659 176.870 -0.005 0.000 1.092 121 L CA 1.454 56.288 54.840 -0.010 0.000 0.759 121 L CB -0.331 41.730 42.059 0.002 0.000 0.903 121 L HN 0.531 nan 8.230 nan 0.000 0.435 122 A N -1.365 121.463 122.820 0.014 0.000 2.168 122 A HA -0.044 4.275 4.320 -0.002 0.000 0.215 122 A C 1.187 178.764 177.584 -0.010 0.000 1.152 122 A CA 0.172 52.209 52.037 0.000 0.000 0.716 122 A CB -0.670 18.341 19.000 0.018 0.000 0.794 122 A HN 0.432 nan 8.150 nan 0.000 0.465 123 C N 0.237 119.549 119.300 0.021 0.000 2.520 123 C HA 0.248 4.707 4.460 -0.002 0.000 0.376 123 C C 1.369 176.364 174.990 0.009 0.000 1.268 123 C CA -0.558 58.490 59.018 0.050 0.000 2.414 123 C CB 0.556 28.350 27.740 0.089 0.000 2.521 123 C HN 0.604 nan 8.230 nan 0.000 0.618 124 D N 0.364 120.786 120.400 0.036 0.000 2.149 124 D HA 0.044 4.683 4.640 -0.002 0.000 0.201 124 D C 0.229 176.501 176.300 -0.047 0.000 0.972 124 D CA 1.372 55.378 54.000 0.009 0.000 0.835 124 D CB 0.167 40.997 40.800 0.051 0.000 0.966 124 D HN 0.426 nan 8.370 nan 0.000 0.476 125 L N -0.711 120.435 121.223 -0.128 0.000 2.376 125 L HA 0.513 4.852 4.340 -0.002 0.000 0.258 125 L C -0.461 176.169 176.870 -0.400 0.000 1.013 125 L CA -0.864 53.813 54.840 -0.272 0.000 0.822 125 L CB 2.573 44.380 42.059 -0.420 0.000 1.388 125 L HN -0.401 nan 8.230 nan 0.000 0.413 126 R N 0.945 121.199 120.500 -0.410 0.000 2.514 126 R HA 0.632 4.971 4.340 -0.002 0.000 0.296 126 R C -1.535 174.640 176.300 -0.209 0.000 1.012 126 R CA -0.441 55.448 56.100 -0.352 0.000 0.897 126 R CB 1.796 31.971 30.300 -0.208 0.000 1.184 126 R HN 0.222 nan 8.270 nan 0.000 0.440 130 D N -0.563 119.839 120.400 0.002 0.000 2.392 130 D HA -0.035 4.604 4.640 -0.002 0.000 0.228 130 D C 0.804 177.091 176.300 -0.021 0.000 1.003 130 D CA 0.853 54.845 54.000 -0.015 0.000 0.917 130 D CB 0.400 41.198 40.800 -0.004 0.000 0.890 130 D HN 0.628 nan 8.370 nan 0.000 0.532 131 E N -1.082 119.102 120.200 -0.026 0.000 2.846 131 E HA 0.334 4.683 4.350 -0.002 0.000 0.211 131 E C 1.130 177.682 176.600 -0.079 0.000 0.975 131 E CA 0.049 56.423 56.400 -0.042 0.000 1.211 131 E CB 0.912 30.595 29.700 -0.029 0.000 1.052 131 E HN 0.244 nan 8.360 nan 0.000 0.487 132 A N 1.292 124.063 122.820 -0.082 0.000 2.125 132 A HA 0.198 4.517 4.320 -0.002 0.000 0.219 132 A C 1.467 178.911 177.584 -0.233 0.000 1.156 132 A CA 1.558 53.518 52.037 -0.128 0.000 0.671 132 A CB -0.350 18.601 19.000 -0.081 0.000 0.794 132 A HN 0.428 nan 8.150 nan 0.000 0.459 133 G N -1.030 107.671 108.800 -0.164 0.000 2.709 133 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.228 133 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.228 133 G C -0.255 174.658 174.900 0.022 0.000 1.215 133 G CA -0.055 44.960 45.100 -0.143 0.000 1.003 133 G HN 0.546 nan 8.290 nan 0.000 0.584 134 K N 0.014 120.548 120.400 0.223 0.000 2.118 134 K HA 0.769 5.088 4.320 -0.002 0.000 0.254 134 K C -0.521 176.140 176.600 0.101 0.000 0.961 134 K CA -0.525 55.852 56.287 0.150 0.000 0.876 134 K CB 2.491 35.063 32.500 0.119 0.000 1.077 134 K HN 0.655 nan 8.250 nan 0.000 0.440 135 I N 0.507 121.104 120.570 0.044 0.000 2.610 135 I HA 0.561 4.730 4.170 -0.002 0.000 0.289 135 I C -0.899 175.229 176.117 0.018 0.000 1.163 135 I CA 0.037 61.353 61.300 0.026 0.000 1.044 135 I CB 1.637 39.632 38.000 -0.009 0.000 1.251 135 I HN 0.829 nan 8.210 nan 0.000 0.424 136 G N 6.342 115.158 108.800 0.026 0.000 2.317 136 G HA2 0.311 4.270 3.960 -0.002 0.000 0.293 136 G HA3 0.311 4.270 3.960 -0.002 0.000 0.293 136 G C -2.118 172.802 174.900 0.033 0.000 1.287 136 G CA -0.856 44.257 45.100 0.022 0.000 0.850 136 G HN 0.527 nan 8.290 nan 0.000 0.515 137 L N 1.727 122.968 121.223 0.029 0.000 2.408 137 L HA 0.375 4.714 4.340 -0.002 0.000 0.257 137 L C -1.781 175.107 176.870 0.029 0.000 1.053 137 L CA -1.604 53.258 54.840 0.036 0.000 0.922 137 L CB 2.369 44.449 42.059 0.035 0.000 1.261 137 L HN 0.408 nan 8.230 nan 0.000 0.458 138 P HA 0.074 nan 4.420 nan 0.000 0.257 138 P C 0.669 177.983 177.300 0.022 0.000 1.325 138 P CA 0.066 63.179 63.100 0.020 0.000 0.850 138 P CB 0.669 32.378 31.700 0.014 0.000 1.324 139 E N 0.316 120.535 120.200 0.030 0.000 2.147 139 E HA -0.169 4.180 4.350 -0.002 0.000 0.199 139 E C 1.957 178.572 176.600 0.025 0.000 1.005 139 E CA 1.133 57.552 56.400 0.032 0.000 0.810 139 E CB -1.277 28.448 29.700 0.041 0.000 0.736 139 E HN 0.036 nan 8.360 nan 0.000 0.460 140 V N 0.831 120.758 119.914 0.022 0.000 2.568 140 V HA -0.271 3.848 4.120 -0.002 0.000 0.253 140 V C 1.962 178.065 176.094 0.014 0.000 1.072 140 V CA 2.268 64.579 62.300 0.018 0.000 1.084 140 V CB -0.516 31.316 31.823 0.016 0.000 0.676 140 V HN 0.485 nan 8.190 nan 0.000 0.469 141 S N -0.875 114.833 115.700 0.013 0.000 2.547 141 S HA 0.023 4.492 4.470 -0.002 0.000 0.235 141 S C 1.514 176.120 174.600 0.009 0.000 0.980 141 S CA 1.270 59.476 58.200 0.009 0.000 0.941 141 S CB -0.345 62.858 63.200 0.007 0.000 0.763 141 S HN 0.613 nan 8.310 nan 0.000 0.532 142 L N 0.276 121.506 121.223 0.012 0.000 2.693 142 L HA 0.416 4.755 4.340 -0.002 0.000 0.235 142 L C 1.689 178.567 176.870 0.013 0.000 1.127 142 L CA 0.276 55.123 54.840 0.012 0.000 0.914 142 L CB -0.168 41.900 42.059 0.015 0.000 1.193 142 L HN 0.524 nan 8.230 nan 0.000 0.502 143 G N 1.057 109.866 108.800 0.014 0.000 2.141 143 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.242 143 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.242 143 G C 0.135 175.046 174.900 0.019 0.000 0.982 143 G CA 0.188 45.297 45.100 0.014 0.000 0.662 143 G HN 0.248 nan 8.290 nan 0.000 0.527 144 V N -2.604 117.324 119.914 0.023 0.000 3.119 144 V HA 0.975 5.094 4.120 -0.002 0.000 0.311 144 V C 0.134 176.246 176.094 0.031 0.000 1.259 144 V CA -0.662 61.656 62.300 0.030 0.000 1.067 144 V CB 1.712 33.559 31.823 0.040 0.000 1.123 144 V HN 1.284 nan 8.190 nan 0.000 0.463 145 L N -1.408 119.836 121.223 0.035 0.000 2.257 145 L HA 1.033 5.372 4.340 -0.002 0.000 0.257 145 L C 0.330 177.225 176.870 0.042 0.000 1.033 145 L CA -0.806 54.054 54.840 0.033 0.000 0.835 145 L CB 1.005 43.080 42.059 0.027 0.000 1.398 145 L HN 1.093 nan 8.230 nan 0.000 0.429 146 A N 0.313 123.157 122.820 0.040 0.000 2.897 146 A HA 0.460 4.779 4.320 -0.002 0.000 0.287 146 A C 1.144 178.752 177.584 0.039 0.000 1.748 146 A CA 0.260 52.326 52.037 0.048 0.000 1.397 146 A CB -1.650 17.377 19.000 0.045 0.000 1.049 146 A HN 1.069 nan 8.150 nan 0.000 0.592 147 G N 0.559 109.385 108.800 0.043 0.000 3.026 147 G HA2 0.149 4.108 3.960 -0.002 0.000 0.208 147 G HA3 0.149 4.108 3.960 -0.002 0.000 0.208 147 G C 0.794 175.695 174.900 0.001 0.000 1.169 147 G CA 0.998 46.113 45.100 0.025 0.000 0.788 147 G HN 0.661 nan 8.290 nan 0.000 0.533 148 T N -1.157 113.401 114.554 0.007 0.000 3.350 148 T HA 0.464 4.813 4.350 -0.002 0.000 0.246 148 T C 1.413 176.098 174.700 -0.024 0.000 1.284 148 T CA 0.618 62.696 62.100 -0.037 0.000 1.329 148 T CB -0.739 68.098 68.868 -0.051 0.000 1.033 148 T HN 0.925 nan 8.240 nan 0.000 0.632 149 G N 0.601 109.388 108.800 -0.022 0.000 2.179 149 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.260 149 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.260 149 G C 1.233 176.135 174.900 0.003 0.000 0.977 149 G CA 0.218 45.309 45.100 -0.016 0.000 0.641 149 G HN 0.961 nan 8.290 nan 0.000 0.533 150 G N 0.640 109.450 108.800 0.018 0.000 2.480 150 G HA2 -0.068 3.892 3.960 -0.002 0.000 0.216 150 G HA3 -0.068 3.892 3.960 -0.002 0.000 0.216 150 G C 2.045 176.958 174.900 0.022 0.000 1.200 150 G CA 3.046 48.163 45.100 0.027 0.000 0.782 150 G HN 1.573 nan 8.290 nan 0.000 0.554 151 T N -1.473 113.093 114.554 0.021 0.000 2.720 151 T HA -0.136 4.213 4.350 -0.002 0.000 0.268 151 T C 2.257 176.969 174.700 0.020 0.000 1.037 151 T CA 1.828 63.941 62.100 0.022 0.000 1.144 151 T CB -0.241 68.638 68.868 0.020 0.000 0.864 151 T HN 0.231 nan 8.240 nan 0.000 0.444 152 Q N 1.065 120.872 119.800 0.011 0.000 2.049 152 Q HA 0.127 4.466 4.340 -0.002 0.000 0.198 152 Q C 2.678 178.683 176.000 0.009 0.000 0.971 152 Q CA 1.221 57.029 55.803 0.008 0.000 0.833 152 Q CB -0.366 28.369 28.738 -0.005 0.000 0.896 152 Q HN 0.623 nan 8.270 nan 0.000 0.434 153 R N 0.151 120.654 120.500 0.005 0.000 2.090 153 R HA -0.046 4.293 4.340 -0.002 0.000 0.228 153 R C 2.319 178.624 176.300 0.008 0.000 1.110 153 R CA 0.575 56.677 56.100 0.003 0.000 0.973 153 R CB -0.359 29.939 30.300 -0.002 0.000 0.869 153 R HN 0.109 nan 8.270 nan 0.000 0.440 154 L N 0.961 122.191 121.223 0.012 0.000 2.046 154 L HA -0.094 4.246 4.340 -0.002 0.000 0.208 154 L C 2.277 179.158 176.870 0.019 0.000 1.077 154 L CA 1.848 56.694 54.840 0.011 0.000 0.747 154 L CB -0.585 41.483 42.059 0.014 0.000 0.896 154 L HN 0.108 nan 8.230 nan 0.000 0.432 155 A N -0.468 122.373 122.820 0.035 0.000 1.902 155 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 155 A C 2.421 180.044 177.584 0.066 0.000 1.181 155 A CA 1.880 53.957 52.037 0.066 0.000 0.623 155 A CB -0.527 18.527 19.000 0.090 0.000 0.818 155 A HN 0.501 nan 8.150 nan 0.000 0.443 156 R N -1.420 119.107 120.500 0.045 0.000 2.115 156 R HA 0.008 4.347 4.340 -0.002 0.000 0.226 156 R C 2.044 178.357 176.300 0.022 0.000 1.100 156 R CA 1.157 57.279 56.100 0.037 0.000 0.980 156 R CB -0.342 29.970 30.300 0.020 0.000 0.875 156 R HN 0.488 nan 8.270 nan 0.000 0.445 157 L N 0.872 122.101 121.223 0.011 0.000 2.068 157 L HA 0.022 4.361 4.340 -0.002 0.000 0.204 157 L C 1.811 178.677 176.870 -0.008 0.000 1.076 157 L CA 1.601 56.441 54.840 -0.001 0.000 0.753 157 L CB 0.030 42.084 42.059 -0.009 0.000 0.910 157 L HN 0.188 nan 8.230 nan 0.000 0.439 158 I N -3.354 117.209 120.570 -0.011 0.000 4.082 158 I HA 0.572 4.741 4.170 -0.002 0.000 0.337 158 I C 0.517 176.608 176.117 -0.043 0.000 1.352 158 I CA 0.146 61.431 61.300 -0.025 0.000 1.097 158 I CB 0.005 37.989 38.000 -0.028 0.000 1.048 158 I HN 0.220 nan 8.210 nan 0.000 0.393 159 G N 1.893 110.674 108.800 -0.031 0.000 2.885 159 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.685 159 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.685 159 G C -0.152 174.704 174.900 -0.073 0.000 1.216 159 G CA -0.204 44.844 45.100 -0.087 0.000 0.790 159 G HN 0.450 nan 8.290 nan 0.000 0.631 160 Y N 1.013 121.309 120.300 -0.007 0.000 2.165 160 Y HA 0.058 4.607 4.550 -0.002 0.000 0.286 160 Y C 2.735 178.632 175.900 -0.005 0.000 1.155 160 Y CA 2.287 60.383 58.100 -0.006 0.000 1.164 160 Y CB -0.870 37.586 38.460 -0.006 0.000 0.978 160 Y HN 0.744 nan 8.280 nan 0.000 0.513 161 S N 0.374 115.872 115.700 -0.338 0.000 2.371 161 S HA -0.121 4.348 4.470 -0.002 0.000 0.224 161 S C 2.095 176.645 174.600 -0.083 0.000 1.029 161 S CA 1.093 59.208 58.200 -0.140 0.000 0.978 161 S CB -0.237 62.807 63.200 -0.259 0.000 0.833 161 S HN 0.565 nan 8.310 nan 0.000 0.466 162 R N 0.638 121.065 120.500 -0.121 0.000 2.075 162 R HA 0.024 4.363 4.340 -0.002 0.000 0.232 162 R C 2.594 178.876 176.300 -0.030 0.000 1.126 162 R CA 1.250 57.309 56.100 -0.068 0.000 0.963 162 R CB -0.534 29.721 30.300 -0.075 0.000 0.858 162 R HN 0.473 nan 8.270 nan 0.000 0.435 163 A N 1.319 124.128 122.820 -0.017 0.000 1.933 163 A HA -0.139 4.180 4.320 -0.002 0.000 0.218 163 A C 2.132 179.730 177.584 0.022 0.000 1.175 163 A CA 0.960 53.003 52.037 0.010 0.000 0.628 163 A CB -0.469 18.549 19.000 0.029 0.000 0.814 163 A HN 0.316 nan 8.150 nan 0.000 0.444 164 L N -0.097 121.147 121.223 0.035 0.000 2.046 164 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 164 L C 1.324 178.208 176.870 0.023 0.000 1.077 164 L CA 1.530 56.395 54.840 0.042 0.000 0.747 164 L CB -0.352 41.747 42.059 0.068 0.000 0.896 164 L HN 0.508 nan 8.230 nan 0.000 0.432 168 I N 0.024 120.603 120.570 0.016 0.000 2.676 168 I HA 0.050 4.219 4.170 -0.002 0.000 0.259 168 I C 1.698 177.822 176.117 0.011 0.000 1.194 168 I CA 1.715 63.023 61.300 0.015 0.000 1.473 168 I CB -0.370 37.639 38.000 0.015 0.000 1.096 168 I HN 0.213 nan 8.210 nan 0.000 0.443 169 T N -2.649 111.911 114.554 0.009 0.000 3.037 169 T HA 0.360 4.709 4.350 -0.002 0.000 0.251 169 T C 1.741 176.445 174.700 0.007 0.000 1.079 169 T CA 0.484 62.589 62.100 0.007 0.000 1.067 169 T CB 0.108 68.979 68.868 0.004 0.000 0.948 169 T HN 0.632 nan 8.240 nan 0.000 0.496 170 G N 1.457 110.263 108.800 0.009 0.000 2.175 170 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.265 170 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.265 170 G C -0.166 174.738 174.900 0.007 0.000 0.979 170 G CA 0.393 45.500 45.100 0.011 0.000 0.663 170 G HN 0.682 nan 8.290 nan 0.000 0.533 171 E N 1.386 121.589 120.200 0.005 0.000 2.360 171 E HA 0.435 4.784 4.350 -0.002 0.000 0.269 171 E C 1.079 177.681 176.600 0.002 0.000 1.022 171 E CA 0.565 56.966 56.400 0.002 0.000 0.887 171 E CB 0.562 30.262 29.700 -0.000 0.000 0.990 171 E HN 0.443 nan 8.360 nan 0.000 0.426 172 T N 0.719 115.274 114.554 0.001 0.000 2.934 172 T HA 0.652 5.001 4.350 -0.002 0.000 0.283 172 T C 0.310 175.011 174.700 0.002 0.000 1.005 172 T CA -0.904 61.199 62.100 0.004 0.000 1.041 172 T CB 0.660 69.531 68.868 0.006 0.000 1.042 172 T HN 0.462 nan 8.240 nan 0.000 0.505 173 I N -1.366 119.205 120.570 0.002 0.000 3.206 173 I HA 0.726 4.895 4.170 -0.002 0.000 0.313 173 I C 0.169 176.284 176.117 -0.003 0.000 1.103 173 I CA -1.336 59.962 61.300 -0.003 0.000 0.985 173 I CB 2.088 40.082 38.000 -0.010 0.000 1.240 173 I HN 0.831 nan 8.210 nan 0.000 0.464 174 T N -1.224 113.324 114.554 -0.009 0.000 2.849 174 T HA 0.417 4.766 4.350 -0.002 0.000 0.284 174 T C -2.011 172.674 174.700 -0.025 0.000 1.004 174 T CA -1.491 60.601 62.100 -0.013 0.000 1.021 174 T CB 1.143 70.002 68.868 -0.015 0.000 1.013 174 T HN 0.482 nan 8.240 nan 0.000 0.527 175 P HA -0.095 nan 4.420 nan 0.000 0.216 175 P C 1.553 178.823 177.300 -0.051 0.000 1.150 175 P CA 1.043 64.114 63.100 -0.048 0.000 0.837 175 P CB 0.030 31.698 31.700 -0.053 0.000 0.786 176 Q N -0.149 119.626 119.800 -0.042 0.000 2.050 176 Q HA -0.164 4.175 4.340 -0.002 0.000 0.202 176 Q C 2.065 178.043 176.000 -0.037 0.000 0.980 176 Q CA 1.579 57.357 55.803 -0.040 0.000 0.840 176 Q CB -0.915 27.804 28.738 -0.031 0.000 0.898 176 Q HN 0.416 nan 8.270 nan 0.000 0.424 177 E N 0.120 120.301 120.200 -0.031 0.000 2.106 177 E HA -0.135 4.214 4.350 -0.002 0.000 0.192 177 E C 1.900 178.481 176.600 -0.033 0.000 0.984 177 E CA 0.833 57.216 56.400 -0.028 0.000 0.806 177 E CB -0.184 29.503 29.700 -0.022 0.000 0.750 177 E HN 0.383 nan 8.360 nan 0.000 0.458 178 A N 1.308 124.106 122.820 -0.037 0.000 1.902 178 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 178 A C 2.174 179.729 177.584 -0.048 0.000 1.181 178 A CA 0.997 53.009 52.037 -0.042 0.000 0.623 178 A CB -0.504 18.467 19.000 -0.048 0.000 0.818 178 A HN 0.222 nan 8.150 nan 0.000 0.443 179 L N 0.029 121.218 121.223 -0.056 0.000 2.046 179 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 179 L C 2.230 179.072 176.870 -0.047 0.000 1.077 179 L CA 2.553 57.357 54.840 -0.061 0.000 0.747 179 L CB -0.595 41.419 42.059 -0.075 0.000 0.896 179 L HN 0.585 nan 8.230 nan 0.000 0.432 180 E N -0.253 119.922 120.200 -0.041 0.000 2.118 180 E HA -0.227 4.122 4.350 -0.002 0.000 0.195 180 E C 2.043 178.624 176.600 -0.032 0.000 0.992 180 E CA 1.738 58.118 56.400 -0.034 0.000 0.804 180 E CB -0.220 29.462 29.700 -0.030 0.000 0.741 180 E HN 0.764 nan 8.360 nan 0.000 0.458 181 I N -4.151 116.399 120.570 -0.034 0.000 3.793 181 I HA 0.340 4.509 4.170 -0.002 0.000 0.315 181 I C 1.182 177.279 176.117 -0.033 0.000 1.275 181 I CA 0.586 61.866 61.300 -0.034 0.000 1.214 181 I CB 0.378 38.358 38.000 -0.034 0.000 1.018 181 I HN 0.157 nan 8.210 nan 0.000 0.439 182 G N 2.213 110.992 108.800 -0.034 0.000 2.136 182 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.242 182 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.242 182 G C 0.524 175.402 174.900 -0.035 0.000 0.989 182 G CA 0.393 45.474 45.100 -0.032 0.000 0.682 182 G HN 0.418 nan 8.290 nan 0.000 0.522 183 L N 0.288 121.487 121.223 -0.040 0.000 2.217 183 L HA 0.455 4.794 4.340 -0.002 0.000 0.211 183 L C 1.393 178.229 176.870 -0.058 0.000 1.107 183 L CA 1.955 56.769 54.840 -0.043 0.000 0.783 183 L CB 0.143 42.177 42.059 -0.040 0.000 0.919 183 L HN 0.899 nan 8.230 nan 0.000 0.442 184 V N -4.480 115.398 119.914 -0.061 0.000 2.962 184 V HA 0.513 4.632 4.120 -0.002 0.000 0.313 184 V C 0.567 176.628 176.094 -0.054 0.000 1.099 184 V CA -0.822 61.435 62.300 -0.071 0.000 0.971 184 V CB 1.508 33.279 31.823 -0.087 0.000 1.028 184 V HN 0.056 nan 8.190 nan 0.000 0.430 185 N N 1.058 119.745 118.700 -0.022 0.000 2.368 185 N HA 0.146 4.885 4.740 -0.002 0.000 0.176 185 N C 0.200 175.672 175.510 -0.063 0.000 1.021 185 N CA 0.536 53.593 53.050 0.011 0.000 0.888 185 N CB 0.233 38.783 38.487 0.105 0.000 0.995 185 N HN 0.583 nan 8.380 nan 0.000 0.437 186 R N 0.175 120.595 120.500 -0.135 0.000 2.774 186 R HA 0.496 4.835 4.340 -0.002 0.000 0.272 186 R C -1.171 174.797 176.300 -0.553 0.000 1.000 186 R CA -0.623 55.174 56.100 -0.505 0.000 0.906 186 R CB 2.212 31.802 30.300 -1.185 0.000 1.227 186 R HN -0.272 nan 8.270 nan 0.000 0.468 187 V N 3.389 122.957 119.914 -0.576 0.000 2.398 187 V HA 0.408 4.528 4.120 -0.002 0.000 0.282 187 V C -1.032 174.879 176.094 -0.304 0.000 1.014 187 V CA -0.610 61.472 62.300 -0.364 0.000 0.838 187 V CB 0.904 32.623 31.823 -0.174 0.000 1.018 187 V HN 0.463 nan 8.190 nan 0.000 0.432 188 F N 4.902 124.815 119.950 -0.061 0.000 2.440 188 F HA 0.629 5.156 4.527 -0.001 0.000 0.328 188 F C -2.077 173.700 175.800 -0.038 0.000 1.070 188 F CA -3.177 54.785 58.000 -0.062 0.000 1.011 188 F CB 0.695 39.652 39.000 -0.071 0.000 1.226 188 F HN 0.240 nan 8.300 nan 0.000 0.491 189 P HA 0.023 nan 4.420 nan 0.000 0.267 189 P C 0.369 177.718 177.300 0.081 0.000 1.205 189 P CA 0.180 63.331 63.100 0.085 0.000 0.765 189 P CB 0.703 32.434 31.700 0.052 0.000 0.828 190 Q N 5.155 124.985 119.800 0.051 0.000 2.084 190 Q HA -0.313 4.026 4.340 -0.002 0.000 0.215 190 Q C 1.926 177.951 176.000 0.041 0.000 1.020 190 Q CA 3.080 58.908 55.803 0.041 0.000 0.887 190 Q CB -1.279 27.468 28.738 0.015 0.000 0.975 190 Q HN 0.532 nan 8.270 nan 0.000 0.413 191 A N -0.224 122.611 122.820 0.026 0.000 1.972 191 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 191 A C 1.544 179.132 177.584 0.007 0.000 1.169 191 A CA 1.655 53.702 52.037 0.016 0.000 0.635 191 A CB -0.408 18.596 19.000 0.008 0.000 0.810 191 A HN 0.583 nan 8.150 nan 0.000 0.446 192 E N -0.701 119.500 120.200 0.002 0.000 2.437 192 E HA 0.049 4.398 4.350 -0.002 0.000 0.189 192 E C 1.176 177.728 176.600 -0.079 0.000 1.054 192 E CA 0.282 56.654 56.400 -0.047 0.000 0.874 192 E CB 0.025 29.685 29.700 -0.066 0.000 1.011 192 E HN 0.512 nan 8.360 nan 0.000 0.474 193 T N 1.003 115.575 114.554 0.029 0.000 2.668 193 T HA -0.132 4.217 4.350 -0.002 0.000 0.262 193 T C 1.813 176.553 174.700 0.066 0.000 1.045 193 T CA 0.919 63.094 62.100 0.126 0.000 1.152 193 T CB -0.049 68.928 68.868 0.183 0.000 0.864 193 T HN 0.162 nan 8.240 nan 0.000 0.419 194 R N 0.537 121.070 120.500 0.055 0.000 2.105 194 R HA -0.101 4.238 4.340 -0.002 0.000 0.239 194 R C 2.525 178.829 176.300 0.006 0.000 1.135 194 R CA 1.263 57.394 56.100 0.052 0.000 0.967 194 R CB -0.180 30.146 30.300 0.044 0.000 0.861 194 R HN 0.298 nan 8.270 nan 0.000 0.442 195 E N 0.724 120.893 120.200 -0.051 0.000 2.046 195 E HA -0.083 4.266 4.350 -0.002 0.000 0.190 195 E C 1.881 178.384 176.600 -0.160 0.000 0.982 195 E CA 1.288 57.639 56.400 -0.082 0.000 0.800 195 E CB 0.071 29.721 29.700 -0.084 0.000 0.756 195 E HN 0.138 nan 8.360 nan 0.000 0.449 196 R N -0.533 119.753 120.500 -0.356 0.000 2.120 196 R HA -0.053 4.286 4.340 -0.002 0.000 0.234 196 R C 2.244 178.261 176.300 -0.472 0.000 1.123 196 R CA 1.585 57.295 56.100 -0.650 0.000 0.975 196 R CB -0.386 29.011 30.300 -1.506 0.000 0.866 196 R HN 0.174 nan 8.270 nan 0.000 0.446 197 T N 0.513 114.953 114.554 -0.190 0.000 2.821 197 T HA -0.071 4.278 4.350 -0.002 0.000 0.267 197 T C 1.753 176.598 174.700 0.242 0.000 1.046 197 T CA 1.088 63.343 62.100 0.258 0.000 1.139 197 T CB -0.036 69.083 68.868 0.420 0.000 0.871 197 T HN 0.261 nan 8.240 nan 0.000 0.454 198 R N 0.663 121.230 120.500 0.112 0.000 2.115 198 R HA 0.027 4.366 4.340 -0.002 0.000 0.226 198 R C 2.508 178.862 176.300 0.090 0.000 1.100 198 R CA 0.956 57.119 56.100 0.104 0.000 0.980 198 R CB -0.071 30.262 30.300 0.056 0.000 0.875 198 R HN 0.508 nan 8.270 nan 0.000 0.445 199 E N 0.062 120.288 120.200 0.044 0.000 2.047 199 E HA -0.244 4.105 4.350 -0.002 0.000 0.191 199 E C 1.624 178.277 176.600 0.088 0.000 0.987 199 E CA 1.131 57.547 56.400 0.026 0.000 0.799 199 E CB -0.120 29.555 29.700 -0.042 0.000 0.752 199 E HN 0.318 nan 8.360 nan 0.000 0.449 200 Y N 0.690 120.999 120.300 0.014 0.000 2.181 200 Y HA -0.196 4.353 4.550 -0.001 0.000 0.288 200 Y C 2.026 177.996 175.900 0.117 0.000 1.146 200 Y CA 1.825 59.974 58.100 0.081 0.000 1.164 200 Y CB -0.458 38.094 38.460 0.153 0.000 0.982 200 Y HN 0.149 nan 8.280 nan 0.000 0.515 201 A N 0.258 123.300 122.820 0.370 0.000 1.969 201 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 201 A C 2.320 179.961 177.584 0.096 0.000 1.169 201 A CA 1.440 53.621 52.037 0.241 0.000 0.635 201 A CB -0.540 18.587 19.000 0.211 0.000 0.810 201 A HN 0.506 nan 8.150 nan 0.000 0.445 202 R N -0.221 120.322 120.500 0.073 0.000 2.066 202 R HA -0.085 4.254 4.340 -0.002 0.000 0.232 202 R C 2.151 178.453 176.300 0.004 0.000 1.131 202 R CA 1.610 57.731 56.100 0.035 0.000 0.955 202 R CB -0.247 30.071 30.300 0.031 0.000 0.851 202 R HN 0.500 nan 8.270 nan 0.000 0.432 203 K N 0.549 120.930 120.400 -0.032 0.000 2.063 203 K HA -0.144 4.175 4.320 -0.002 0.000 0.208 203 K C 2.147 178.693 176.600 -0.089 0.000 1.048 203 K CA 1.266 57.511 56.287 -0.069 0.000 0.928 203 K CB -0.182 32.237 32.500 -0.135 0.000 0.713 203 K HN 0.145 nan 8.250 nan 0.000 0.442 204 L N 0.414 121.563 121.223 -0.124 0.000 1.994 204 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 204 L C 2.562 179.395 176.870 -0.062 0.000 1.071 204 L CA 1.248 56.022 54.840 -0.110 0.000 0.745 204 L CB -0.613 41.404 42.059 -0.071 0.000 0.892 204 L HN 0.225 nan 8.230 nan 0.000 0.431 205 A N -0.202 122.606 122.820 -0.019 0.000 2.125 205 A HA -0.183 4.136 4.320 -0.002 0.000 0.219 205 A C 1.675 179.269 177.584 0.017 0.000 1.156 205 A CA 1.649 53.686 52.037 0.000 0.000 0.671 205 A CB -0.733 18.279 19.000 0.020 0.000 0.794 205 A HN 0.597 nan 8.150 nan 0.000 0.459 206 N N -0.431 118.285 118.700 0.026 0.000 2.270 206 N HA 0.062 4.801 4.740 -0.002 0.000 0.198 206 N C 0.398 175.999 175.510 0.151 0.000 1.117 206 N CA 0.289 53.393 53.050 0.090 0.000 0.845 206 N CB 0.332 38.869 38.487 0.084 0.000 0.980 206 N HN 0.559 nan 8.380 nan 0.000 0.486 207 S N -0.198 115.483 115.700 -0.031 0.000 2.713 207 S HA 0.602 5.071 4.470 -0.002 0.000 0.296 207 S C 0.270 174.352 174.600 -0.863 0.000 1.114 207 S CA -0.937 57.073 58.200 -0.317 0.000 0.997 207 S CB 1.102 64.140 63.200 -0.270 0.000 1.249 207 S HN 0.016 nan 8.310 nan 0.000 0.534 208 A N 1.260 123.109 122.820 -1.619 0.000 2.897 208 A HA 0.310 4.629 4.320 -0.002 0.000 0.287 208 A C 1.256 178.522 177.584 -0.530 0.000 1.748 208 A CA 0.167 51.381 52.037 -1.371 0.000 1.397 208 A CB -1.647 16.407 19.000 -1.577 0.000 1.049 208 A HN 0.850 nan 8.150 nan 0.000 0.592 209 T N 0.826 115.211 114.554 -0.281 0.000 2.897 209 T HA -0.188 4.161 4.350 -0.002 0.000 0.271 209 T C 1.531 176.227 174.700 -0.006 0.000 1.084 209 T CA 2.058 64.090 62.100 -0.114 0.000 1.123 209 T CB -0.439 68.402 68.868 -0.044 0.000 0.865 209 T HN 0.713 nan 8.240 nan 0.000 0.496 210 Y N 1.418 121.625 120.300 -0.155 0.000 2.286 210 Y HA 0.288 4.837 4.550 -0.002 0.000 0.293 210 Y C 2.370 178.180 175.900 -0.149 0.000 1.124 210 Y CA 0.370 58.399 58.100 -0.118 0.000 1.178 210 Y CB -1.057 37.353 38.460 -0.083 0.000 1.010 210 Y HN 0.241 nan 8.280 nan 0.000 0.536 211 A N -0.684 122.032 122.820 -0.173 0.000 1.898 211 A HA -0.102 4.217 4.320 -0.002 0.000 0.216 211 A C 2.432 179.891 177.584 -0.208 0.000 1.181 211 A CA 1.824 53.693 52.037 -0.281 0.000 0.620 211 A CB -1.218 17.600 19.000 -0.305 0.000 0.819 211 A HN 0.242 nan 8.150 nan 0.000 0.442 212 V N -0.286 119.528 119.914 -0.166 0.000 2.332 212 V HA -0.237 3.882 4.120 -0.002 0.000 0.248 212 V C 2.849 178.903 176.094 -0.066 0.000 1.055 212 V CA 2.393 64.625 62.300 -0.113 0.000 1.038 212 V CB -0.784 30.979 31.823 -0.100 0.000 0.651 212 V HN 0.679 nan 8.190 nan 0.000 0.450 213 S N 0.386 116.066 115.700 -0.034 0.000 2.356 213 S HA -0.219 4.250 4.470 -0.002 0.000 0.223 213 S C 1.869 176.447 174.600 -0.037 0.000 1.032 213 S CA 2.020 60.222 58.200 0.003 0.000 1.005 213 S CB -0.450 62.792 63.200 0.070 0.000 0.867 213 S HN 0.649 nan 8.310 nan 0.000 0.449 214 N N 1.170 119.807 118.700 -0.106 0.000 2.309 214 N HA 0.113 4.852 4.740 -0.002 0.000 0.182 214 N C 1.586 176.987 175.510 -0.182 0.000 1.018 214 N CA 0.933 53.872 53.050 -0.185 0.000 0.876 214 N CB -0.392 37.890 38.487 -0.341 0.000 0.972 214 N HN 0.487 nan 8.380 nan 0.000 0.434 215 I N 0.557 121.035 120.570 -0.152 0.000 2.286 215 I HA -0.197 3.973 4.170 -0.002 0.000 0.245 215 I C 2.432 178.508 176.117 -0.069 0.000 1.104 215 I CA 0.879 62.105 61.300 -0.123 0.000 1.397 215 I CB -0.116 37.820 38.000 -0.107 0.000 1.072 215 I HN 0.101 nan 8.210 nan 0.000 0.417 216 K N 1.716 122.091 120.400 -0.041 0.000 2.057 216 K HA -0.138 4.181 4.320 -0.002 0.000 0.206 216 K C 2.064 178.669 176.600 0.009 0.000 1.050 216 K CA 1.546 57.832 56.287 -0.001 0.000 0.935 216 K CB -0.240 32.273 32.500 0.022 0.000 0.715 216 K HN 0.307 nan 8.250 nan 0.000 0.439 217 L N 0.707 121.928 121.223 -0.005 0.000 2.093 217 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 217 L C 2.749 179.671 176.870 0.086 0.000 1.085 217 L CA 1.114 55.978 54.840 0.040 0.000 0.755 217 L CB -0.552 41.516 42.059 0.016 0.000 0.904 217 L HN 0.185 nan 8.230 nan 0.000 0.435 218 A N 0.299 123.082 122.820 -0.062 0.000 1.883 218 A HA -0.090 4.229 4.320 -0.002 0.000 0.217 218 A C 1.467 179.105 177.584 0.090 0.000 1.186 218 A CA 0.995 52.980 52.037 -0.087 0.000 0.624 218 A CB -0.556 18.328 19.000 -0.193 0.000 0.822 218 A HN 0.243 nan 8.150 nan 0.000 0.444 222 G N 2.534 111.399 108.800 0.109 0.000 2.471 222 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.219 222 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.219 222 G C 1.421 176.339 174.900 0.031 0.000 1.125 222 G CA 1.363 46.528 45.100 0.109 0.000 0.775 222 G HN 0.444 nan 8.290 nan 0.000 0.548 223 K N 0.140 120.553 120.400 0.022 0.000 2.442 223 K HA 0.051 4.370 4.320 -0.002 0.000 0.198 223 K C 0.413 177.004 176.600 -0.014 0.000 1.042 223 K CA 0.535 56.826 56.287 0.007 0.000 0.958 223 K CB 0.113 32.618 32.500 0.008 0.000 0.766 223 K HN 0.155 nan 8.250 nan 0.000 0.474 227 L N 1.573 122.798 121.223 0.003 0.000 1.997 227 L HA -0.180 4.159 4.340 -0.002 0.000 0.216 227 L C 1.774 178.652 176.870 0.014 0.000 1.074 227 L CA 2.516 57.362 54.840 0.010 0.000 0.763 227 L CB -0.686 41.378 42.059 0.009 0.000 0.890 227 L HN 0.636 nan 8.230 nan 0.000 0.434 228 N N -0.798 117.908 118.700 0.010 0.000 2.132 228 N HA -0.191 4.548 4.740 -0.002 0.000 0.191 228 N C 1.640 177.160 175.510 0.017 0.000 1.015 228 N CA 2.173 55.230 53.050 0.011 0.000 0.864 228 N CB 0.110 38.602 38.487 0.007 0.000 1.006 228 N HN 0.486 nan 8.380 nan 0.000 0.430 229 V N -2.823 117.101 119.914 0.016 0.000 3.471 229 V HA 0.347 4.466 4.120 -0.002 0.000 0.258 229 V C 2.267 178.389 176.094 0.047 0.000 1.192 229 V CA 0.854 63.168 62.300 0.023 0.000 1.116 229 V CB -0.376 31.451 31.823 0.007 0.000 0.792 229 V HN 0.186 nan 8.190 nan 0.000 0.459 230 A N 1.270 124.115 122.820 0.043 0.000 1.972 230 A HA -0.024 4.295 4.320 -0.002 0.000 0.219 230 A C 2.121 179.771 177.584 0.109 0.000 1.169 230 A CA 2.133 54.219 52.037 0.081 0.000 0.635 230 A CB -0.650 18.382 19.000 0.053 0.000 0.810 230 A HN 0.575 nan 8.150 nan 0.000 0.446 231 I N -1.101 119.505 120.570 0.060 0.000 2.676 231 I HA -0.159 4.010 4.170 -0.002 0.000 0.259 231 I C 2.486 178.625 176.117 0.037 0.000 1.194 231 I CA 0.468 61.789 61.300 0.036 0.000 1.473 231 I CB -0.241 37.771 38.000 0.020 0.000 1.096 231 I HN 0.207 nan 8.210 nan 0.000 0.443 232 R N 0.132 120.667 120.500 0.059 0.000 2.073 232 R HA -0.165 4.174 4.340 -0.002 0.000 0.229 232 R C 2.209 178.561 176.300 0.087 0.000 1.120 232 R CA 1.307 57.442 56.100 0.058 0.000 0.967 232 R CB -0.999 29.336 30.300 0.058 0.000 0.862 232 R HN 0.343 nan 8.270 nan 0.000 0.436 233 Y N 2.423 122.709 120.300 -0.024 0.000 2.181 233 Y HA -0.211 4.338 4.550 -0.001 0.000 0.288 233 Y C 2.364 178.236 175.900 -0.046 0.000 1.146 233 Y CA 1.846 59.927 58.100 -0.032 0.000 1.164 233 Y CB -0.352 38.090 38.460 -0.030 0.000 0.982 233 Y HN 0.196 nan 8.280 nan 0.000 0.515 234 E N -0.582 119.554 120.200 -0.108 0.000 2.110 234 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 234 E C 2.343 178.822 176.600 -0.202 0.000 0.988 234 E CA 1.189 57.459 56.400 -0.216 0.000 0.804 234 E CB -0.633 29.008 29.700 -0.097 0.000 0.745 234 E HN 0.598 nan 8.360 nan 0.000 0.458 235 G N 0.791 109.526 108.800 -0.109 0.000 2.408 235 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.217 235 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.217 235 G C 1.434 176.273 174.900 -0.102 0.000 1.150 235 G CA 0.493 45.543 45.100 -0.084 0.000 0.776 235 G HN 0.184 nan 8.290 nan 0.000 0.542 236 E N 0.460 120.600 120.200 -0.100 0.000 2.107 236 E HA 0.029 4.378 4.350 -0.002 0.000 0.191 236 E C 2.638 179.139 176.600 -0.164 0.000 0.982 236 E CA 0.281 56.629 56.400 -0.086 0.000 0.809 236 E CB -0.299 29.383 29.700 -0.031 0.000 0.756 236 E HN 0.427 nan 8.360 nan 0.000 0.459 237 L N 0.664 121.719 121.223 -0.279 0.000 2.141 237 L HA -0.194 4.145 4.340 -0.002 0.000 0.209 237 L C 2.628 179.279 176.870 -0.365 0.000 1.094 237 L CA 0.967 55.605 54.840 -0.338 0.000 0.763 237 L CB -0.206 41.583 42.059 -0.451 0.000 0.908 237 L HN 0.106 nan 8.230 nan 0.000 0.437 238 Q N 0.199 119.780 119.800 -0.365 0.000 2.123 238 Q HA -0.152 4.187 4.340 -0.002 0.000 0.199 238 Q C 1.953 177.627 176.000 -0.544 0.000 0.966 238 Q CA 1.423 56.909 55.803 -0.528 0.000 0.845 238 Q CB -0.020 28.422 28.738 -0.492 0.000 0.907 238 Q HN 0.339 nan 8.270 nan 0.000 0.439 239 N N -0.073 118.490 118.700 -0.228 0.000 2.149 239 N HA -0.132 4.607 4.740 -0.002 0.000 0.188 239 N C 1.607 177.104 175.510 -0.021 0.000 1.019 239 N CA 1.200 54.246 53.050 -0.006 0.000 0.857 239 N CB -0.187 38.324 38.487 0.040 0.000 0.997 239 N HN 0.309 nan 8.380 nan 0.000 0.426 240 L N 0.017 121.173 121.223 -0.112 0.000 2.056 240 L HA -0.130 4.209 4.340 -0.002 0.000 0.207 240 L C 1.925 178.717 176.870 -0.130 0.000 1.078 240 L CA 0.576 55.377 54.840 -0.065 0.000 0.749 240 L CB -0.309 41.699 42.059 -0.084 0.000 0.901 240 L HN 0.084 nan 8.230 nan 0.000 0.433 241 L N -1.199 119.807 121.223 -0.361 0.000 2.046 241 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 241 L C 2.266 179.085 176.870 -0.086 0.000 1.077 241 L CA 1.734 56.353 54.840 -0.368 0.000 0.747 241 L CB -0.935 40.814 42.059 -0.517 0.000 0.896 241 L HN 0.081 nan 8.230 nan 0.000 0.432 242 F N -0.134 119.782 119.950 -0.058 0.000 2.333 242 F HA -0.126 4.400 4.527 -0.002 0.000 0.300 242 F C 2.264 178.075 175.800 0.018 0.000 1.083 242 F CA 0.888 58.879 58.000 -0.016 0.000 1.395 242 F CB -0.607 38.380 39.000 -0.020 0.000 1.056 242 F HN 0.100 nan 8.300 nan 0.000 0.529 243 R N -0.523 120.102 120.500 0.208 0.000 2.362 243 R HA 0.121 4.460 4.340 -0.002 0.000 0.227 243 R C 0.903 177.301 176.300 0.163 0.000 0.905 243 R CA 0.234 56.430 56.100 0.160 0.000 1.067 243 R CB 0.106 30.485 30.300 0.132 0.000 1.078 243 R HN 0.175 nan 8.270 nan 0.000 0.516 244 S N 0.006 115.824 115.700 0.197 0.000 2.617 244 S HA 0.123 4.592 4.470 -0.002 0.000 0.269 244 S C 0.866 175.578 174.600 0.188 0.000 1.292 244 S CA -0.717 57.627 58.200 0.240 0.000 1.010 244 S CB 1.730 65.171 63.200 0.402 0.000 0.944 244 S HN 0.112 nan 8.310 nan 0.000 0.536 245 E N 0.473 120.774 120.200 0.167 0.000 2.152 245 E HA -0.120 4.229 4.350 -0.002 0.000 0.192 245 E C 0.902 177.618 176.600 0.192 0.000 0.983 245 E CA 0.964 57.451 56.400 0.144 0.000 0.818 245 E CB -0.094 29.670 29.700 0.107 0.000 0.758 245 E HN 0.651 nan 8.360 nan 0.000 0.467 246 D N 0.779 121.338 120.400 0.265 0.000 2.144 246 D HA -0.102 4.537 4.640 -0.002 0.000 0.200 246 D C 1.916 178.469 176.300 0.422 0.000 0.978 246 D CA 1.061 55.316 54.000 0.425 0.000 0.833 246 D CB -0.112 40.967 40.800 0.465 0.000 0.961 246 D HN 0.127 nan 8.370 nan 0.000 0.470 247 A N 1.113 124.095 122.820 0.270 0.000 1.902 247 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 247 A C 2.106 179.817 177.584 0.212 0.000 1.181 247 A CA 1.691 53.865 52.037 0.228 0.000 0.623 247 A CB -0.452 18.661 19.000 0.188 0.000 0.818 247 A HN 0.150 nan 8.150 nan 0.000 0.443 248 K N -0.393 120.113 120.400 0.176 0.000 2.097 248 K HA -0.208 4.111 4.320 -0.002 0.000 0.205 248 K C 2.027 178.691 176.600 0.107 0.000 1.050 248 K CA 1.680 58.042 56.287 0.126 0.000 0.938 248 K CB -0.089 32.471 32.500 0.099 0.000 0.718 248 K HN 0.481 nan 8.250 nan 0.000 0.442 249 E N 0.043 120.311 120.200 0.113 0.000 2.001 249 E HA -0.108 4.241 4.350 -0.002 0.000 0.193 249 E C 1.871 178.468 176.600 -0.005 0.000 0.994 249 E CA 2.077 58.492 56.400 0.025 0.000 0.815 249 E CB -0.912 28.776 29.700 -0.020 0.000 0.770 249 E HN 0.320 nan 8.360 nan 0.000 0.453 250 G N 0.908 109.744 108.800 0.059 0.000 2.462 250 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.220 250 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.220 250 G C 1.664 176.676 174.900 0.187 0.000 1.121 250 G CA 0.949 46.118 45.100 0.116 0.000 0.758 250 G HN 0.318 nan 8.290 nan 0.000 0.559 251 L N 0.997 122.326 121.223 0.178 0.000 2.023 251 L HA -0.065 4.274 4.340 -0.002 0.000 0.205 251 L C 3.312 180.295 176.870 0.189 0.000 1.073 251 L CA 1.886 56.832 54.840 0.176 0.000 0.745 251 L CB -0.284 41.860 42.059 0.142 0.000 0.900 251 L HN 0.408 nan 8.230 nan 0.000 0.435 252 S N -0.157 115.612 115.700 0.116 0.000 2.368 252 S HA -0.120 4.349 4.470 -0.002 0.000 0.224 252 S C 2.126 176.761 174.600 0.059 0.000 1.029 252 S CA 0.742 58.988 58.200 0.076 0.000 0.988 252 S CB -0.711 62.512 63.200 0.039 0.000 0.838 252 S HN 0.452 nan 8.310 nan 0.000 0.462 253 A N 1.168 124.011 122.820 0.039 0.000 1.978 253 A HA -0.010 4.309 4.320 -0.002 0.000 0.220 253 A C 1.953 179.570 177.584 0.055 0.000 1.170 253 A CA 1.622 53.659 52.037 0.000 0.000 0.636 253 A CB -1.107 17.847 19.000 -0.078 0.000 0.810 253 A HN 0.619 nan 8.150 nan 0.000 0.448 254 F N 0.419 120.362 119.950 -0.012 0.000 2.146 254 F HA -0.076 4.450 4.527 -0.001 0.000 0.298 254 F C 1.827 177.630 175.800 0.004 0.000 1.096 254 F CA 1.544 59.550 58.000 0.009 0.000 1.275 254 F CB -0.267 38.755 39.000 0.037 0.000 1.008 254 F HN 0.138 nan 8.300 nan 0.000 0.480 255 L N -0.127 121.055 121.223 -0.068 0.000 2.141 255 L HA -0.131 4.208 4.340 -0.002 0.000 0.209 255 L C 1.571 178.345 176.870 -0.159 0.000 1.094 255 L CA 1.297 56.041 54.840 -0.159 0.000 0.763 255 L CB -0.613 41.441 42.059 -0.007 0.000 0.908 255 L HN 0.117 nan 8.230 nan 0.000 0.437 256 E N 0.321 120.462 120.200 -0.099 0.000 2.403 256 E HA 0.006 4.355 4.350 -0.002 0.000 0.187 256 E C -0.312 176.229 176.600 -0.099 0.000 1.073 256 E CA -0.198 56.152 56.400 -0.084 0.000 0.888 256 E CB 0.121 29.791 29.700 -0.052 0.000 1.035 256 E HN 0.215 nan 8.360 nan 0.000 0.471 257 K N 1.255 121.563 120.400 -0.153 0.000 3.540 257 K HA -0.266 4.053 4.320 -0.002 0.000 0.274 257 K C -0.039 176.515 176.600 -0.076 0.000 0.890 257 K CA 0.502 56.709 56.287 -0.133 0.000 0.701 257 K CB -1.266 31.161 32.500 -0.122 0.000 1.523 257 K HN 0.207 nan 8.250 nan 0.000 0.450 258 R N 0.826 121.290 120.500 -0.060 0.000 2.837 258 R HA 0.203 4.542 4.340 -0.002 0.000 0.271 258 R C -0.949 175.316 176.300 -0.058 0.000 0.993 258 R CA -0.843 55.224 56.100 -0.055 0.000 0.931 258 R CB 1.588 31.852 30.300 -0.061 0.000 1.206 258 R HN 0.280 nan 8.270 nan 0.000 0.474 259 Q N 3.185 122.943 119.800 -0.071 0.000 2.286 259 Q HA 0.236 4.575 4.340 -0.002 0.000 0.267 259 Q C -2.119 173.761 176.000 -0.199 0.000 1.028 259 Q CA -1.592 54.152 55.803 -0.099 0.000 0.901 259 Q CB 1.009 29.700 28.738 -0.078 0.000 1.183 259 Q HN 0.340 nan 8.270 nan 0.000 0.392 260 P HA 0.116 nan 4.420 nan 0.000 0.276 260 P C -1.442 175.380 177.300 -0.796 0.000 1.230 260 P CA -0.110 62.577 63.100 -0.689 0.000 0.776 260 P CB 0.588 31.610 31.700 -1.129 0.000 0.888 261 N N 2.614 120.949 118.700 -0.610 0.000 2.699 261 N HA 0.200 4.939 4.740 -0.002 0.000 0.232 261 N C -0.923 174.420 175.510 -0.279 0.000 1.027 261 N CA -0.448 52.383 53.050 -0.366 0.000 0.920 261 N CB 0.088 38.470 38.487 -0.174 0.000 1.148 261 N HN 0.432 nan 8.380 nan 0.000 0.509 262 W N 1.137 122.451 121.300 0.023 0.000 2.190 262 W HA 0.215 4.874 4.660 -0.000 0.000 0.330 262 W C 1.484 178.015 176.519 0.020 0.000 1.299 262 W CA -0.615 56.745 57.345 0.026 0.000 1.215 262 W CB 1.032 30.506 29.460 0.024 0.000 1.147 262 W HN 0.372 nan 8.180 nan 0.000 0.563 263 K N 1.333 121.911 120.400 0.297 0.000 2.477 263 K HA 0.212 4.531 4.320 -0.002 0.000 0.208 263 K C 1.243 177.910 176.600 0.112 0.000 1.117 263 K CA 0.631 57.011 56.287 0.156 0.000 1.039 263 K CB 0.261 32.823 32.500 0.104 0.000 0.937 263 K HN 0.814 nan 8.250 nan 0.000 0.570 264 G N 1.999 110.882 108.800 0.137 0.000 2.148 264 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.254 264 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.254 264 G C 0.081 174.964 174.900 -0.029 0.000 0.981 264 G CA 0.970 46.102 45.100 0.053 0.000 0.670 264 G HN 0.472 nan 8.290 nan 0.000 0.528 265 I N 0.000 120.582 120.570 0.019 0.000 2.984 265 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 265 I CA 0.000 61.255 61.300 -0.075 0.000 1.566 265 I CB 0.000 37.944 38.000 -0.094 0.000 1.214 265 I HN 0.000 nan 8.210 nan 0.000 0.494