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 1x8j_1_B DATA FIRST_RESID 7 DATA SEQUENCE LPFPYEFREL NPEEDKLVKA NLGAFPTTYV KLGPKGYMVY RPYLKDAANI DATA SEQUENCE YNMPLRPTDV FVASYQRSGT TMTQELVWLI ENDLNFEAAK TYMSLRYIYL DATA SEQUENCE DGFMIYDPEK QEEYNDILPN PENLDMERYL GLLEYSSRPG SSLLAAVPPT DATA SEQUENCE EKRFVKTHLP LSLMPPNMLD TVKMVYLARD PRDVAVSSFH HARLLYLLNK DATA SEQUENCE QSNFKDFWEM FHRGLYTLTP YFEHVKEAWA KRHDPNMLFL FYEDYLKDLP DATA SEQUENCE GSIARIADFL GKKLSEEQIQ RLSEHLNFEK FKNNGAVNME DYREIGILAD DATA SEQUENCE GEHFIRKGKA GCWRDYFDEE MTKQAEKWIK DNLKDTDLRY PNM 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.965 176.870 0.158 0.000 1.165 7 L CA 0.000 54.907 54.840 0.112 0.000 0.813 7 L CB 0.000 42.135 42.059 0.127 0.000 0.961 8 P HA 0.298 nan 4.420 nan 0.000 0.282 8 P C -0.868 176.497 177.300 0.107 0.000 1.259 8 P CA -0.422 62.748 63.100 0.118 0.000 0.826 8 P CB 0.779 32.515 31.700 0.060 0.000 1.064 9 F N 4.436 124.336 119.950 -0.083 0.000 2.494 9 F HA 0.171 4.698 4.527 -0.001 0.000 0.369 9 F C -1.063 174.541 175.800 -0.327 0.000 1.098 9 F CA -2.084 55.749 58.000 -0.278 0.000 1.154 9 F CB 0.239 39.167 39.000 -0.120 0.000 1.103 9 F HN 0.221 nan 8.300 nan 0.000 0.549 10 P HA -0.027 nan 4.420 nan 0.000 0.255 10 P C -1.132 175.655 177.300 -0.855 0.000 1.301 10 P CA 0.607 63.223 63.100 -0.806 0.000 0.817 10 P CB -0.321 30.890 31.700 -0.814 0.000 1.259 11 Y N -0.197 119.656 120.300 -0.744 0.000 2.429 11 Y HA 0.404 4.954 4.550 -0.001 0.000 0.342 11 Y C 0.905 176.776 175.900 -0.048 0.000 1.004 11 Y CA -1.297 56.549 58.100 -0.423 0.000 1.075 11 Y CB 1.770 39.895 38.460 -0.557 0.000 1.214 11 Y HN -0.230 nan 8.280 nan 0.000 0.455 12 E N 2.598 122.918 120.200 0.200 0.000 2.212 12 E HA 0.300 4.650 4.350 -0.001 0.000 0.270 12 E C -1.068 175.669 176.600 0.229 0.000 0.956 12 E CA -0.631 55.860 56.400 0.152 0.000 0.825 12 E CB 2.044 31.755 29.700 0.018 0.000 1.167 12 E HN 0.496 nan 8.360 nan 0.000 0.400 13 F N -0.506 119.532 119.950 0.148 0.000 2.557 13 F HA 0.735 5.262 4.527 -0.001 0.000 0.336 13 F C -0.191 175.660 175.800 0.084 0.000 1.058 13 F CA -1.176 56.902 58.000 0.130 0.000 0.988 13 F CB 1.372 40.469 39.000 0.162 0.000 1.275 13 F HN 0.274 nan 8.300 nan 0.000 0.488 14 R N 1.323 122.013 120.500 0.317 0.000 2.626 14 R HA 0.288 4.628 4.340 -0.001 0.000 0.274 14 R C -1.308 175.139 176.300 0.245 0.000 1.031 14 R CA -0.633 55.552 56.100 0.142 0.000 0.898 14 R CB 1.979 32.309 30.300 0.051 0.000 1.222 14 R HN 0.813 nan 8.270 nan 0.000 0.455 15 E N 3.011 123.322 120.200 0.186 0.000 2.392 15 E HA 0.153 4.503 4.350 -0.001 0.000 0.256 15 E C 0.059 176.717 176.600 0.098 0.000 1.145 15 E CA -0.382 56.119 56.400 0.168 0.000 0.929 15 E CB 0.701 30.482 29.700 0.134 0.000 0.998 15 E HN 0.441 nan 8.360 nan 0.000 0.442 16 L N 2.425 123.698 121.223 0.084 0.000 2.426 16 L HA 0.008 4.348 4.340 -0.001 0.000 0.271 16 L C 0.847 177.735 176.870 0.029 0.000 1.169 16 L CA -0.472 54.393 54.840 0.042 0.000 0.836 16 L CB -0.045 42.038 42.059 0.040 0.000 1.112 16 L HN 0.509 nan 8.230 nan 0.000 0.465 17 N N 3.098 121.803 118.700 0.007 0.000 2.347 17 N HA 0.203 4.943 4.740 -0.001 0.000 0.253 17 N C -2.186 173.324 175.510 0.001 0.000 1.274 17 N CA -1.456 51.595 53.050 0.003 0.000 0.941 17 N CB -0.079 38.402 38.487 -0.010 0.000 1.200 17 N HN 0.173 nan 8.380 nan 0.000 0.514 18 P HA -0.245 nan 4.420 nan 0.000 0.216 18 P C 1.072 178.368 177.300 -0.007 0.000 1.157 18 P CA 1.604 64.704 63.100 0.001 0.000 0.880 18 P CB 0.106 31.806 31.700 -0.000 0.000 0.791 19 E N -0.012 120.178 120.200 -0.017 0.000 2.051 19 E HA -0.230 4.120 4.350 -0.001 0.000 0.192 19 E C 1.854 178.432 176.600 -0.037 0.000 0.991 19 E CA 1.252 57.635 56.400 -0.028 0.000 0.799 19 E CB -0.248 29.430 29.700 -0.036 0.000 0.748 19 E HN 0.303 nan 8.360 nan 0.000 0.449 20 E N 0.424 120.598 120.200 -0.043 0.000 2.085 20 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 20 E C 1.863 178.443 176.600 -0.033 0.000 0.994 20 E CA 1.409 57.774 56.400 -0.058 0.000 0.801 20 E CB -0.143 29.520 29.700 -0.061 0.000 0.743 20 E HN 0.272 nan 8.360 nan 0.000 0.453 21 D N 0.586 120.983 120.400 -0.006 0.000 2.178 21 D HA -0.146 4.494 4.640 -0.001 0.000 0.202 21 D C 1.861 178.174 176.300 0.022 0.000 0.974 21 D CA 0.998 55.011 54.000 0.022 0.000 0.841 21 D CB 0.119 40.938 40.800 0.031 0.000 0.953 21 D HN -0.024 nan 8.370 nan 0.000 0.478 22 K N -0.453 119.950 120.400 0.006 0.000 2.025 22 K HA -0.127 4.192 4.320 -0.001 0.000 0.207 22 K C 2.036 178.639 176.600 0.005 0.000 1.049 22 K CA 0.752 57.044 56.287 0.007 0.000 0.933 22 K CB -0.200 32.298 32.500 -0.003 0.000 0.714 22 K HN 0.118 nan 8.250 nan 0.000 0.438 23 L N 1.000 122.212 121.223 -0.018 0.000 1.994 23 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 23 L C 2.040 178.906 176.870 -0.008 0.000 1.071 23 L CA 1.521 56.341 54.840 -0.033 0.000 0.745 23 L CB -0.576 41.433 42.059 -0.082 0.000 0.892 23 L HN 0.002 nan 8.230 nan 0.000 0.431 24 V N 0.067 119.982 119.914 0.001 0.000 2.255 24 V HA -0.311 3.809 4.120 -0.001 0.000 0.247 24 V C 2.753 178.916 176.094 0.115 0.000 1.051 24 V CA 1.983 64.317 62.300 0.057 0.000 1.018 24 V CB -0.829 31.036 31.823 0.070 0.000 0.641 24 V HN 0.425 nan 8.190 nan 0.000 0.445 25 K N 0.357 120.816 120.400 0.098 0.000 2.063 25 K HA -0.138 4.182 4.320 -0.001 0.000 0.208 25 K C 2.247 178.904 176.600 0.094 0.000 1.048 25 K CA 1.665 58.013 56.287 0.103 0.000 0.928 25 K CB -0.881 31.663 32.500 0.073 0.000 0.713 25 K HN 0.506 nan 8.250 nan 0.000 0.442 26 A N 1.193 124.055 122.820 0.070 0.000 2.070 26 A HA -0.169 4.150 4.320 -0.001 0.000 0.220 26 A C 1.531 179.167 177.584 0.088 0.000 1.159 26 A CA 1.835 53.910 52.037 0.064 0.000 0.656 26 A CB -0.449 18.575 19.000 0.039 0.000 0.800 26 A HN 0.522 nan 8.150 nan 0.000 0.453 27 N N -1.721 117.046 118.700 0.112 0.000 2.317 27 N HA 0.297 5.036 4.740 -0.001 0.000 0.199 27 N C 0.771 176.407 175.510 0.209 0.000 1.145 27 N CA 0.248 53.389 53.050 0.151 0.000 0.882 27 N CB 0.467 39.037 38.487 0.139 0.000 1.113 27 N HN 0.331 nan 8.380 nan 0.000 0.486 28 L N -0.444 120.917 121.223 0.230 0.000 3.086 28 L HA 0.400 4.740 4.340 -0.001 0.000 0.274 28 L C 1.940 178.976 176.870 0.277 0.000 1.184 28 L CA -0.136 54.886 54.840 0.303 0.000 1.002 28 L CB 0.488 42.795 42.059 0.413 0.000 1.383 28 L HN 0.104 nan 8.230 nan 0.000 0.582 29 G N 0.920 109.837 108.800 0.195 0.000 2.469 29 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.220 29 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.220 29 G C 1.671 176.645 174.900 0.124 0.000 1.136 29 G CA 1.121 46.308 45.100 0.144 0.000 0.759 29 G HN 0.433 nan 8.290 nan 0.000 0.562 30 A N -0.157 122.749 122.820 0.144 0.000 2.015 30 A HA 0.233 4.552 4.320 -0.001 0.000 0.219 30 A C 1.013 178.672 177.584 0.125 0.000 1.163 30 A CA 0.117 52.222 52.037 0.113 0.000 0.646 30 A CB -0.334 18.741 19.000 0.126 0.000 0.806 30 A HN 0.300 nan 8.150 nan 0.000 0.448 31 F N 0.561 120.546 119.950 0.058 0.000 2.495 31 F HA 0.357 4.884 4.527 -0.001 0.000 0.365 31 F C -1.514 174.259 175.800 -0.045 0.000 1.090 31 F CA -2.380 55.644 58.000 0.040 0.000 1.235 31 F CB 0.952 40.031 39.000 0.132 0.000 1.119 31 F HN -0.037 nan 8.300 nan 0.000 0.562 32 P HA -0.122 nan 4.420 nan 0.000 0.215 32 P C -0.046 176.966 177.300 -0.479 0.000 1.157 32 P CA 1.452 64.100 63.100 -0.754 0.000 0.874 32 P CB -0.160 30.732 31.700 -1.347 0.000 0.790 33 T N 0.695 114.955 114.554 -0.490 0.000 2.916 33 T HA 0.285 4.634 4.350 -0.001 0.000 0.303 33 T C 0.576 175.311 174.700 0.058 0.000 1.025 33 T CA 0.052 62.103 62.100 -0.081 0.000 1.142 33 T CB 0.220 69.107 68.868 0.032 0.000 0.947 33 T HN 0.195 nan 8.240 nan 0.000 0.544 34 T N 0.346 114.909 114.554 0.015 0.000 2.938 34 T HA 0.690 5.039 4.350 -0.001 0.000 0.285 34 T C -0.805 173.848 174.700 -0.079 0.000 1.028 34 T CA -0.853 61.244 62.100 -0.005 0.000 1.005 34 T CB 0.800 69.692 68.868 0.040 0.000 1.157 34 T HN 0.479 nan 8.240 nan 0.000 0.550 35 Y N -0.831 119.507 120.300 0.064 0.000 2.631 35 Y HA 0.706 5.256 4.550 -0.001 0.000 0.328 35 Y C 0.242 176.147 175.900 0.009 0.000 1.118 35 Y CA -0.897 57.193 58.100 -0.016 0.000 1.206 35 Y CB 2.064 40.462 38.460 -0.104 0.000 1.337 35 Y HN 0.754 nan 8.280 nan 0.000 0.515 36 V N -1.948 118.090 119.914 0.207 0.000 3.178 36 V HA 0.586 4.706 4.120 -0.001 0.000 0.302 36 V C -1.557 174.629 176.094 0.153 0.000 1.262 36 V CA -1.579 60.822 62.300 0.169 0.000 1.030 36 V CB 2.085 33.972 31.823 0.106 0.000 1.074 36 V HN 0.687 nan 8.190 nan 0.000 0.438 37 K N 2.038 122.533 120.400 0.158 0.000 2.156 37 K HA 0.744 5.064 4.320 -0.001 0.000 0.271 37 K C -1.360 175.342 176.600 0.170 0.000 0.995 37 K CA -0.672 55.679 56.287 0.106 0.000 0.890 37 K CB 1.954 34.479 32.500 0.041 0.000 1.073 37 K HN 0.634 nan 8.250 nan 0.000 0.454 38 L N 1.732 123.043 121.223 0.147 0.000 2.346 38 L HA 0.569 4.908 4.340 -0.001 0.000 0.276 38 L C -0.018 176.859 176.870 0.011 0.000 1.006 38 L CA 0.714 55.661 54.840 0.179 0.000 0.817 38 L CB 1.551 43.768 42.059 0.263 0.000 1.272 38 L HN 0.869 nan 8.230 nan 0.000 0.421 39 G N 4.694 113.457 108.800 -0.062 0.000 2.860 39 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.553 39 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.553 39 G C -2.017 172.787 174.900 -0.160 0.000 1.439 39 G CA -0.231 44.685 45.100 -0.307 0.000 0.879 39 G HN 0.640 nan 8.290 nan 0.000 0.545 40 P HA -0.048 nan 4.420 nan 0.000 0.220 40 P C 1.247 178.456 177.300 -0.151 0.000 1.148 40 P CA 1.517 64.565 63.100 -0.087 0.000 0.803 40 P CB 0.044 31.729 31.700 -0.026 0.000 0.782 41 K N -1.103 119.138 120.400 -0.265 0.000 2.361 41 K HA 0.187 4.507 4.320 -0.001 0.000 0.196 41 K C 1.178 177.533 176.600 -0.408 0.000 1.039 41 K CA 0.620 56.672 56.287 -0.390 0.000 1.001 41 K CB -0.292 31.806 32.500 -0.670 0.000 0.795 41 K HN 0.145 nan 8.250 nan 0.000 0.495 42 G N 1.677 110.297 108.800 -0.300 0.000 2.225 42 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.264 42 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.264 42 G C -0.421 174.395 174.900 -0.142 0.000 1.060 42 G CA -0.311 44.684 45.100 -0.175 0.000 0.833 42 G HN 0.324 nan 8.290 nan 0.000 0.498 43 Y N -0.265 120.000 120.300 -0.058 0.000 2.721 43 Y HA 0.192 4.741 4.550 -0.001 0.000 0.329 43 Y C 1.683 177.549 175.900 -0.056 0.000 1.211 43 Y CA -0.348 57.724 58.100 -0.046 0.000 1.512 43 Y CB 0.419 38.853 38.460 -0.044 0.000 1.249 43 Y HN 0.164 nan 8.280 nan 0.000 0.549 44 M N 5.730 125.373 119.600 0.071 0.000 2.251 44 M HA 0.191 4.671 4.480 -0.001 0.000 0.346 44 M C -0.488 175.795 176.300 -0.028 0.000 1.499 44 M CA -0.133 55.123 55.300 -0.072 0.000 1.128 44 M CB -0.202 32.202 32.600 -0.326 0.000 1.809 44 M HN 0.469 nan 8.290 nan 0.000 0.464 45 V N 2.457 122.404 119.914 0.056 0.000 2.823 45 V HA 0.533 4.652 4.120 -0.001 0.000 0.312 45 V C -0.927 175.240 176.094 0.121 0.000 1.072 45 V CA -1.154 61.164 62.300 0.029 0.000 0.937 45 V CB 1.553 33.364 31.823 -0.020 0.000 1.013 45 V HN 0.675 nan 8.190 nan 0.000 0.430 46 Y N 2.167 122.514 120.300 0.078 0.000 2.526 46 Y HA 0.255 4.805 4.550 -0.001 0.000 0.330 46 Y C 1.994 177.888 175.900 -0.009 0.000 1.156 46 Y CA 0.827 58.885 58.100 -0.071 0.000 1.419 46 Y CB 0.757 39.143 38.460 -0.123 0.000 1.250 46 Y HN 0.859 nan 8.280 nan 0.000 0.540 47 R N 3.474 124.042 120.500 0.113 0.000 2.159 47 R HA -0.238 4.102 4.340 -0.001 0.000 0.252 47 R C -1.017 175.301 176.300 0.030 0.000 1.144 47 R CA 2.375 58.489 56.100 0.024 0.000 0.961 47 R CB -1.174 29.119 30.300 -0.011 0.000 0.877 47 R HN 0.516 nan 8.270 nan 0.000 0.444 48 P HA -0.164 nan 4.420 nan 0.000 0.223 48 P C 0.329 177.736 177.300 0.178 0.000 1.144 48 P CA 0.957 64.107 63.100 0.083 0.000 0.783 48 P CB -0.192 31.549 31.700 0.068 0.000 0.771 49 Y N 0.451 120.769 120.300 0.030 0.000 2.274 49 Y HA -0.174 4.375 4.550 -0.001 0.000 0.290 49 Y C 1.872 177.840 175.900 0.113 0.000 1.145 49 Y CA 1.280 59.417 58.100 0.063 0.000 1.203 49 Y CB -0.972 37.479 38.460 -0.016 0.000 0.984 49 Y HN -0.156 nan 8.280 nan 0.000 0.533 50 L N 0.737 121.937 121.223 -0.038 0.000 2.127 50 L HA -0.288 4.051 4.340 -0.001 0.000 0.211 50 L C 2.500 179.249 176.870 -0.202 0.000 1.089 50 L CA 2.089 56.834 54.840 -0.158 0.000 0.757 50 L CB -0.730 41.214 42.059 -0.192 0.000 0.899 50 L HN 0.294 nan 8.230 nan 0.000 0.434 51 K N -0.689 119.637 120.400 -0.124 0.000 2.209 51 K HA -0.200 4.120 4.320 -0.001 0.000 0.204 51 K C 1.050 177.530 176.600 -0.199 0.000 1.048 51 K CA 1.894 58.106 56.287 -0.126 0.000 0.940 51 K CB -0.147 32.307 32.500 -0.076 0.000 0.729 51 K HN 0.153 nan 8.250 nan 0.000 0.451 52 D N -0.301 119.942 120.400 -0.262 0.000 2.469 52 D HA 0.273 4.912 4.640 -0.001 0.000 0.213 52 D C 1.460 177.520 176.300 -0.400 0.000 1.135 52 D CA 0.241 54.049 54.000 -0.320 0.000 0.834 52 D CB 0.641 41.182 40.800 -0.431 0.000 1.009 52 D HN 0.250 nan 8.370 nan 0.000 0.507 53 A N 0.656 123.108 122.820 -0.615 0.000 1.883 53 A HA -0.063 4.256 4.320 -0.001 0.000 0.217 53 A C 2.312 179.521 177.584 -0.625 0.000 1.186 53 A CA 2.074 53.662 52.037 -0.749 0.000 0.624 53 A CB -0.883 17.583 19.000 -0.891 0.000 0.822 53 A HN 0.286 nan 8.150 nan 0.000 0.444 54 A N 0.075 122.519 122.820 -0.627 0.000 1.898 54 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 54 A C 1.923 179.512 177.584 0.007 0.000 1.181 54 A CA 1.725 53.608 52.037 -0.256 0.000 0.620 54 A CB -0.642 18.274 19.000 -0.140 0.000 0.819 54 A HN 0.572 nan 8.150 nan 0.000 0.442 55 N N 0.345 119.008 118.700 -0.061 0.000 2.120 55 N HA -0.118 4.621 4.740 -0.001 0.000 0.188 55 N C 1.676 177.225 175.510 0.065 0.000 1.024 55 N CA 1.629 54.676 53.050 -0.004 0.000 0.852 55 N CB -0.494 37.955 38.487 -0.063 0.000 1.003 55 N HN 0.572 nan 8.380 nan 0.000 0.424 56 I N -0.016 120.600 120.570 0.077 0.000 2.179 56 I HA -0.296 3.874 4.170 -0.001 0.000 0.242 56 I C 2.180 178.454 176.117 0.262 0.000 1.088 56 I CA 1.007 62.419 61.300 0.186 0.000 1.357 56 I CB -0.320 37.840 38.000 0.265 0.000 1.051 56 I HN 0.053 nan 8.210 nan 0.000 0.409 57 Y N 1.963 122.385 120.300 0.203 0.000 2.256 57 Y HA -0.213 4.337 4.550 -0.001 0.000 0.288 57 Y C 1.879 177.880 175.900 0.168 0.000 1.155 57 Y CA 1.585 59.847 58.100 0.269 0.000 1.203 57 Y CB -0.144 38.598 38.460 0.471 0.000 0.980 57 Y HN 0.222 nan 8.280 nan 0.000 0.530 58 N N 0.515 119.331 118.700 0.193 0.000 2.238 58 N HA 0.103 4.843 4.740 -0.001 0.000 0.222 58 N C -0.133 175.412 175.510 0.058 0.000 1.133 58 N CA 0.193 53.295 53.050 0.086 0.000 0.854 58 N CB -0.135 38.429 38.487 0.128 0.000 1.041 58 N HN 0.441 nan 8.380 nan 0.000 0.510 59 M N 0.459 120.104 119.600 0.074 0.000 2.252 59 M HA 0.305 4.784 4.480 -0.001 0.000 0.348 59 M C -2.497 173.840 176.300 0.061 0.000 1.334 59 M CA -0.785 54.560 55.300 0.076 0.000 1.071 59 M CB -0.221 32.450 32.600 0.118 0.000 1.763 59 M HN -0.295 nan 8.290 nan 0.000 0.452 60 P HA 0.282 nan 4.420 nan 0.000 0.271 60 P C -1.032 176.306 177.300 0.064 0.000 1.220 60 P CA 0.036 63.162 63.100 0.043 0.000 0.768 60 P CB 0.646 32.366 31.700 0.032 0.000 0.848 61 L N 4.037 125.294 121.223 0.055 0.000 2.334 61 L HA 0.588 4.928 4.340 -0.001 0.000 0.270 61 L C 0.738 177.640 176.870 0.053 0.000 1.018 61 L CA -0.878 54.010 54.840 0.081 0.000 0.811 61 L CB 1.526 43.627 42.059 0.070 0.000 1.271 61 L HN 0.257 nan 8.230 nan 0.000 0.443 62 R N 1.340 121.877 120.500 0.061 0.000 2.686 62 R HA 0.305 4.644 4.340 -0.001 0.000 0.286 62 R C -1.867 174.443 176.300 0.017 0.000 0.969 62 R CA -1.632 54.484 56.100 0.026 0.000 0.898 62 R CB 1.761 32.068 30.300 0.011 0.000 1.183 62 R HN 0.340 nan 8.270 nan 0.000 0.456 63 P HA -0.224 nan 4.420 nan 0.000 0.222 63 P C 0.963 178.241 177.300 -0.035 0.000 1.142 63 P CA 1.509 64.599 63.100 -0.017 0.000 0.788 63 P CB 0.315 32.000 31.700 -0.025 0.000 0.767 64 T N -2.147 112.378 114.554 -0.048 0.000 3.065 64 T HA 0.035 4.384 4.350 -0.001 0.000 0.252 64 T C 0.453 175.075 174.700 -0.130 0.000 1.099 64 T CA -0.220 61.823 62.100 -0.094 0.000 1.063 64 T CB -0.620 68.187 68.868 -0.102 0.000 0.948 64 T HN -0.082 nan 8.240 nan 0.000 0.506 65 D N 1.546 121.912 120.400 -0.057 0.000 2.449 65 D HA 0.250 4.890 4.640 -0.001 0.000 0.236 65 D C -0.441 175.857 176.300 -0.004 0.000 1.149 65 D CA 0.306 54.280 54.000 -0.043 0.000 0.878 65 D CB 1.367 42.259 40.800 0.153 0.000 1.198 65 D HN 0.100 nan 8.370 nan 0.000 0.446 66 V N 2.725 122.574 119.914 -0.109 0.000 2.577 66 V HA 0.345 4.464 4.120 -0.001 0.000 0.303 66 V C -0.647 175.518 176.094 0.117 0.000 1.042 66 V CA -0.806 61.517 62.300 0.037 0.000 0.872 66 V CB 1.294 33.038 31.823 -0.132 0.000 0.998 66 V HN 0.293 nan 8.190 nan 0.000 0.423 67 F N 3.124 123.169 119.950 0.158 0.000 2.469 67 F HA 0.679 5.205 4.527 -0.001 0.000 0.332 67 F C 0.106 176.053 175.800 0.244 0.000 1.103 67 F CA -0.886 57.241 58.000 0.211 0.000 0.979 67 F CB 2.151 41.256 39.000 0.176 0.000 1.137 67 F HN 0.160 nan 8.300 nan 0.000 0.463 68 V N 3.557 123.701 119.914 0.384 0.000 2.326 68 V HA 0.734 4.854 4.120 -0.001 0.000 0.281 68 V C -0.167 176.033 176.094 0.176 0.000 1.015 68 V CA -0.600 61.852 62.300 0.254 0.000 0.823 68 V CB 0.872 32.804 31.823 0.181 0.000 1.009 68 V HN 0.889 nan 8.190 nan 0.000 0.436 69 A N 4.341 127.270 122.820 0.181 0.000 2.322 69 A HA 1.064 5.384 4.320 -0.001 0.000 0.327 69 A C -0.053 177.461 177.584 -0.117 0.000 1.134 69 A CA 0.039 52.173 52.037 0.162 0.000 0.831 69 A CB 1.857 21.084 19.000 0.378 0.000 1.288 69 A HN 1.515 nan 8.150 nan 0.000 0.472 70 S N -0.901 114.754 115.700 -0.076 0.000 2.727 70 S HA 0.334 4.803 4.470 -0.001 0.000 0.275 70 S C -1.309 173.282 174.600 -0.016 0.000 0.995 70 S CA -0.690 57.286 58.200 -0.373 0.000 0.893 70 S CB -0.317 62.736 63.200 -0.245 0.000 1.135 70 S HN 1.638 nan 8.310 nan 0.000 0.460 71 Y N 3.448 123.552 120.300 -0.327 0.000 2.335 71 Y HA 0.413 4.963 4.550 -0.001 0.000 0.331 71 Y C 0.961 176.753 175.900 -0.181 0.000 1.094 71 Y CA 0.100 57.978 58.100 -0.371 0.000 1.253 71 Y CB 0.840 39.119 38.460 -0.301 0.000 1.203 71 Y HN 0.919 nan 8.280 nan 0.000 0.508 72 Q N 5.414 124.613 119.800 -1.001 0.000 2.352 72 Q HA -0.007 4.333 4.340 -0.001 0.000 0.326 72 Q C -0.222 175.630 176.000 -0.247 0.000 1.135 72 Q CA 0.060 55.328 55.803 -0.891 0.000 1.000 72 Q CB 0.280 28.406 28.738 -1.020 0.000 1.237 72 Q HN 0.800 nan 8.270 nan 0.000 0.409 73 R N 0.512 120.900 120.500 -0.187 0.000 3.656 73 R HA -0.135 4.205 4.340 -0.001 0.000 0.297 73 R C -0.503 175.751 176.300 -0.076 0.000 1.166 73 R CA 0.993 57.040 56.100 -0.088 0.000 0.799 73 R CB -2.988 27.275 30.300 -0.063 0.000 1.285 73 R HN 0.766 nan 8.270 nan 0.000 0.477 74 S N -0.971 114.708 115.700 -0.035 0.000 2.578 74 S HA 0.388 4.858 4.470 -0.001 0.000 0.231 74 S C 1.174 175.807 174.600 0.057 0.000 0.994 74 S CA 0.386 58.572 58.200 -0.023 0.000 0.956 74 S CB 1.534 64.766 63.200 0.054 0.000 0.870 74 S HN 0.827 nan 8.310 nan 0.000 0.494 75 G N 1.279 110.139 108.800 0.100 0.000 2.148 75 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.157 75 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.157 75 G C 0.658 175.706 174.900 0.246 0.000 1.012 75 G CA 0.239 45.550 45.100 0.352 0.000 0.677 75 G HN 0.368 nan 8.290 nan 0.000 0.506 76 T N 1.080 115.712 114.554 0.130 0.000 2.607 76 T HA -0.167 4.183 4.350 -0.001 0.000 0.267 76 T C 2.585 177.301 174.700 0.026 0.000 1.049 76 T CA 2.493 64.630 62.100 0.062 0.000 1.162 76 T CB -0.647 68.250 68.868 0.047 0.000 0.863 76 T HN 0.449 nan 8.240 nan 0.000 0.424 77 T N 2.695 117.277 114.554 0.048 0.000 2.665 77 T HA -0.137 4.212 4.350 -0.001 0.000 0.268 77 T C 2.105 176.888 174.700 0.137 0.000 1.035 77 T CA 1.575 63.711 62.100 0.060 0.000 1.151 77 T CB -0.528 68.420 68.868 0.132 0.000 0.862 77 T HN 0.334 nan 8.240 nan 0.000 0.438 78 M N 1.025 120.692 119.600 0.111 0.000 2.065 78 M HA -0.133 4.346 4.480 -0.001 0.000 0.259 78 M C 2.666 178.892 176.300 -0.125 0.000 1.069 78 M CA 1.755 56.955 55.300 -0.167 0.000 1.110 78 M CB -1.180 31.242 32.600 -0.296 0.000 1.328 78 M HN 0.223 nan 8.290 nan 0.000 0.405 79 T N 0.211 114.772 114.554 0.011 0.000 2.720 79 T HA -0.198 4.151 4.350 -0.001 0.000 0.268 79 T C 1.817 176.586 174.700 0.115 0.000 1.037 79 T CA 1.417 63.585 62.100 0.113 0.000 1.144 79 T CB -0.360 68.635 68.868 0.213 0.000 0.864 79 T HN 0.471 nan 8.240 nan 0.000 0.444 80 Q N 0.359 120.170 119.800 0.018 0.000 2.096 80 Q HA -0.174 4.166 4.340 -0.001 0.000 0.204 80 Q C 2.484 178.600 176.000 0.192 0.000 0.982 80 Q CA 1.552 57.314 55.803 -0.069 0.000 0.850 80 Q CB -0.177 28.183 28.738 -0.630 0.000 0.901 80 Q HN 0.451 nan 8.270 nan 0.000 0.422 81 E N 0.923 121.211 120.200 0.147 0.000 2.051 81 E HA -0.152 4.198 4.350 -0.001 0.000 0.192 81 E C 1.791 178.525 176.600 0.224 0.000 0.991 81 E CA 1.054 57.589 56.400 0.226 0.000 0.799 81 E CB -0.210 29.664 29.700 0.290 0.000 0.748 81 E HN 0.282 nan 8.360 nan 0.000 0.449 82 L N -0.497 120.809 121.223 0.138 0.000 1.994 82 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 82 L C 2.484 179.468 176.870 0.190 0.000 1.071 82 L CA 1.100 56.014 54.840 0.123 0.000 0.745 82 L CB -0.587 41.510 42.059 0.064 0.000 0.892 82 L HN 0.090 nan 8.230 nan 0.000 0.431 83 V N -1.273 118.804 119.914 0.271 0.000 2.392 83 V HA -0.314 3.805 4.120 -0.001 0.000 0.249 83 V C 2.072 178.387 176.094 0.368 0.000 1.059 83 V CA 2.020 64.525 62.300 0.342 0.000 1.051 83 V CB -0.602 31.493 31.823 0.453 0.000 0.658 83 V HN 0.573 nan 8.190 nan 0.000 0.455 84 W N 0.072 121.487 121.300 0.192 0.000 2.379 84 W HA -0.102 4.558 4.660 -0.000 0.000 0.307 84 W C 2.248 178.717 176.519 -0.082 0.000 1.200 84 W CA 1.457 58.763 57.345 -0.065 0.000 1.297 84 W CB -0.152 29.186 29.460 -0.205 0.000 1.140 84 W HN 0.120 nan 8.180 nan 0.000 0.507 85 L N -0.101 121.248 121.223 0.210 0.000 2.017 85 L HA -0.251 4.089 4.340 -0.001 0.000 0.208 85 L C 2.331 179.114 176.870 -0.146 0.000 1.073 85 L CA 1.440 56.256 54.840 -0.040 0.000 0.745 85 L CB -0.843 41.093 42.059 -0.206 0.000 0.894 85 L HN -0.003 nan 8.230 nan 0.000 0.432 86 I N -0.598 119.944 120.570 -0.047 0.000 2.179 86 I HA -0.256 3.913 4.170 -0.001 0.000 0.242 86 I C 2.513 178.593 176.117 -0.061 0.000 1.088 86 I CA 1.112 62.395 61.300 -0.029 0.000 1.357 86 I CB -0.296 37.734 38.000 0.050 0.000 1.051 86 I HN 0.263 nan 8.210 nan 0.000 0.409 87 E N 0.548 120.711 120.200 -0.060 0.000 2.204 87 E HA -0.092 4.258 4.350 -0.001 0.000 0.194 87 E C 0.821 177.295 176.600 -0.209 0.000 0.989 87 E CA 0.760 57.106 56.400 -0.089 0.000 0.824 87 E CB -0.320 29.389 29.700 0.016 0.000 0.756 87 E HN 0.509 nan 8.360 nan 0.000 0.477 88 N N 2.092 120.570 118.700 -0.370 0.000 2.451 88 N HA -0.013 4.726 4.740 -0.001 0.000 0.264 88 N C -0.874 174.487 175.510 -0.249 0.000 1.167 88 N CA 0.013 52.804 53.050 -0.432 0.000 0.898 88 N CB 0.508 38.439 38.487 -0.927 0.000 1.176 88 N HN -0.050 nan 8.380 nan 0.000 0.507 89 D N 1.081 121.382 120.400 -0.164 0.000 2.704 89 D HA -0.211 4.428 4.640 -0.001 0.000 0.232 89 D C 0.591 176.828 176.300 -0.105 0.000 1.183 89 D CA 0.433 54.372 54.000 -0.101 0.000 0.647 89 D CB -1.419 39.340 40.800 -0.068 0.000 1.013 89 D HN 0.460 nan 8.370 nan 0.000 0.415 90 L N -2.177 118.936 121.223 -0.183 0.000 3.781 90 L HA -0.292 4.047 4.340 -0.001 0.000 0.426 90 L C 0.845 177.542 176.870 -0.289 0.000 1.197 90 L CA 0.499 55.135 54.840 -0.340 0.000 0.907 90 L CB -1.329 40.673 42.059 -0.095 0.000 1.812 90 L HN 0.310 nan 8.230 nan 0.000 0.956 91 N N 0.589 119.181 118.700 -0.179 0.000 3.050 91 N HA 0.108 4.847 4.740 -0.001 0.000 0.289 91 N C 0.960 176.479 175.510 0.014 0.000 1.209 91 N CA -0.104 52.939 53.050 -0.011 0.000 1.154 91 N CB 0.086 38.587 38.487 0.024 0.000 1.444 91 N HN 0.242 nan 8.380 nan 0.000 0.529 92 F N 0.693 120.647 119.950 0.008 0.000 2.192 92 F HA -0.191 4.335 4.527 -0.001 0.000 0.301 92 F C 2.245 178.040 175.800 -0.009 0.000 1.079 92 F CA 0.891 58.861 58.000 -0.049 0.000 1.303 92 F CB -0.071 38.849 39.000 -0.134 0.000 1.024 92 F HN 0.367 nan 8.300 nan 0.000 0.494 93 E N 0.640 120.952 120.200 0.188 0.000 2.051 93 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 93 E C 2.219 178.858 176.600 0.065 0.000 0.991 93 E CA 1.361 57.823 56.400 0.103 0.000 0.799 93 E CB -0.504 29.244 29.700 0.081 0.000 0.748 93 E HN 0.226 nan 8.360 nan 0.000 0.449 94 A N 0.067 122.950 122.820 0.105 0.000 2.119 94 A HA 0.119 4.439 4.320 -0.001 0.000 0.217 94 A C 2.122 179.698 177.584 -0.013 0.000 1.153 94 A CA 1.356 53.464 52.037 0.118 0.000 0.692 94 A CB -0.452 18.704 19.000 0.260 0.000 0.799 94 A HN 0.281 nan 8.150 nan 0.000 0.458 95 A N -0.407 122.393 122.820 -0.034 0.000 2.238 95 A HA 0.118 4.438 4.320 -0.001 0.000 0.208 95 A C 1.660 179.096 177.584 -0.248 0.000 1.177 95 A CA 0.620 52.455 52.037 -0.336 0.000 0.804 95 A CB -0.300 18.643 19.000 -0.096 0.000 0.823 95 A HN 0.488 nan 8.150 nan 0.000 0.482 96 K N 0.704 121.015 120.400 -0.148 0.000 2.486 96 K HA -0.013 4.307 4.320 -0.001 0.000 0.194 96 K C 0.609 177.063 176.600 -0.244 0.000 1.033 96 K CA 0.819 57.023 56.287 -0.139 0.000 1.004 96 K CB -0.169 32.280 32.500 -0.085 0.000 0.798 96 K HN 0.665 nan 8.250 nan 0.000 0.495 97 T N -1.768 112.610 114.554 -0.292 0.000 2.868 97 T HA 0.100 4.449 4.350 -0.001 0.000 0.292 97 T C 0.265 174.780 174.700 -0.309 0.000 1.028 97 T CA -0.665 61.238 62.100 -0.329 0.000 1.059 97 T CB 0.314 69.023 68.868 -0.265 0.000 0.991 97 T HN 0.021 nan 8.240 nan 0.000 0.531 98 Y N 1.394 121.567 120.300 -0.211 0.000 2.712 98 Y HA 0.013 4.562 4.550 -0.001 0.000 0.333 98 Y C 1.879 177.626 175.900 -0.255 0.000 1.225 98 Y CA -0.815 57.148 58.100 -0.227 0.000 1.499 98 Y CB 0.456 38.802 38.460 -0.191 0.000 1.288 98 Y HN 0.652 nan 8.280 nan 0.000 0.575 99 M N 2.430 121.980 119.600 -0.083 0.000 2.202 99 M HA -0.219 4.261 4.480 -0.001 0.000 0.262 99 M C 2.180 178.441 176.300 -0.064 0.000 1.063 99 M CA 2.149 57.365 55.300 -0.140 0.000 1.097 99 M CB -0.439 32.047 32.600 -0.191 0.000 1.382 99 M HN 0.690 nan 8.290 nan 0.000 0.413 100 S N -1.063 114.586 115.700 -0.085 0.000 2.447 100 S HA -0.072 4.398 4.470 -0.001 0.000 0.233 100 S C 1.615 176.206 174.600 -0.016 0.000 1.006 100 S CA 0.865 59.031 58.200 -0.057 0.000 0.957 100 S CB -0.538 62.573 63.200 -0.147 0.000 0.773 100 S HN 0.460 nan 8.310 nan 0.000 0.507 101 L N 0.675 121.890 121.223 -0.013 0.000 2.416 101 L HA 0.398 4.738 4.340 -0.001 0.000 0.216 101 L C 2.575 179.441 176.870 -0.007 0.000 1.098 101 L CA 0.896 55.731 54.840 -0.007 0.000 0.840 101 L CB -0.401 41.659 42.059 0.002 0.000 0.981 101 L HN 0.210 nan 8.230 nan 0.000 0.462 102 R N -2.293 118.172 120.500 -0.058 0.000 2.210 102 R HA 0.103 4.442 4.340 -0.001 0.000 0.203 102 R C -0.389 175.911 176.300 0.001 0.000 1.010 102 R CA 0.364 56.385 56.100 -0.132 0.000 1.008 102 R CB 0.336 30.284 30.300 -0.586 0.000 0.923 102 R HN 0.104 nan 8.270 nan 0.000 0.469 103 Y N -0.549 119.754 120.300 0.006 0.000 2.536 103 Y HA 0.428 4.978 4.550 -0.001 0.000 0.347 103 Y C -0.188 175.787 175.900 0.124 0.000 1.000 103 Y CA -1.026 57.139 58.100 0.107 0.000 1.051 103 Y CB 1.612 40.110 38.460 0.064 0.000 1.259 103 Y HN -0.213 nan 8.280 nan 0.000 0.468 104 I N 2.636 123.389 120.570 0.305 0.000 2.336 104 I HA 0.142 4.311 4.170 -0.001 0.000 0.292 104 I C -0.801 175.522 176.117 0.342 0.000 0.991 104 I CA -0.676 60.797 61.300 0.288 0.000 1.227 104 I CB 1.064 39.183 38.000 0.198 0.000 1.366 104 I HN 0.617 nan 8.210 nan 0.000 0.466 105 Y N 7.318 127.750 120.300 0.218 0.000 2.636 105 Y HA 0.023 4.572 4.550 -0.001 0.000 0.341 105 Y C 1.199 177.226 175.900 0.211 0.000 1.169 105 Y CA -0.823 57.388 58.100 0.184 0.000 1.498 105 Y CB 0.695 39.275 38.460 0.200 0.000 1.362 105 Y HN 0.649 nan 8.280 nan 0.000 0.494 106 L N 3.847 125.328 121.223 0.431 0.000 2.030 106 L HA -0.320 4.019 4.340 -0.001 0.000 0.222 106 L C 1.858 178.958 176.870 0.383 0.000 1.082 106 L CA 2.598 57.649 54.840 0.351 0.000 0.785 106 L CB -0.399 41.875 42.059 0.358 0.000 0.895 106 L HN 0.739 nan 8.230 nan 0.000 0.439 107 D N -2.565 117.996 120.400 0.268 0.000 2.369 107 D HA 0.072 4.712 4.640 -0.001 0.000 0.211 107 D C 1.972 178.010 176.300 -0.437 0.000 1.077 107 D CA 0.688 54.729 54.000 0.069 0.000 0.842 107 D CB -0.571 40.292 40.800 0.106 0.000 0.947 107 D HN 0.400 nan 8.370 nan 0.000 0.509 108 G N 1.551 109.755 108.800 -0.993 0.000 2.485 108 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.221 108 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.221 108 G C 1.349 175.977 174.900 -0.454 0.000 1.115 108 G CA 1.065 45.334 45.100 -1.386 0.000 0.751 108 G HN 0.445 nan 8.290 nan 0.000 0.567 109 F N 1.337 121.142 119.950 -0.240 0.000 2.171 109 F HA -0.057 4.470 4.527 -0.001 0.000 0.300 109 F C 2.613 178.395 175.800 -0.029 0.000 1.090 109 F CA 1.364 59.295 58.000 -0.114 0.000 1.293 109 F CB -0.640 38.294 39.000 -0.109 0.000 1.013 109 F HN 0.235 nan 8.300 nan 0.000 0.486 110 M N 0.719 119.614 119.600 -1.174 0.000 2.337 110 M HA -0.160 4.320 4.480 -0.001 0.000 0.261 110 M C 2.030 178.180 176.300 -0.251 0.000 1.067 110 M CA 1.830 56.743 55.300 -0.645 0.000 1.074 110 M CB -0.999 31.307 32.600 -0.490 0.000 1.395 110 M HN 0.447 nan 8.290 nan 0.000 0.431 111 I N -0.455 119.926 120.570 -0.314 0.000 3.291 111 I HA -0.038 4.132 4.170 -0.001 0.000 0.279 111 I C -0.174 175.828 176.117 -0.192 0.000 1.294 111 I CA 0.228 61.190 61.300 -0.564 0.000 1.428 111 I CB 0.253 38.008 38.000 -0.410 0.000 1.070 111 I HN 0.367 nan 8.210 nan 0.000 0.478 112 Y N 1.085 121.243 120.300 -0.236 0.000 2.352 112 Y HA 0.407 4.956 4.550 -0.001 0.000 0.339 112 Y C -0.936 174.893 175.900 -0.119 0.000 0.992 112 Y CA -1.433 56.497 58.100 -0.284 0.000 1.100 112 Y CB 0.913 39.165 38.460 -0.347 0.000 1.192 112 Y HN -0.041 nan 8.280 nan 0.000 0.458 113 D N 8.216 128.194 120.400 -0.703 0.000 2.453 113 D HA 0.354 4.993 4.640 -0.001 0.000 0.238 113 D C -2.236 173.606 176.300 -0.764 0.000 1.088 113 D CA -2.600 51.104 54.000 -0.493 0.000 0.854 113 D CB 2.172 42.869 40.800 -0.172 0.000 1.076 113 D HN 0.315 nan 8.370 nan 0.000 0.533 114 P HA -0.140 nan 4.420 nan 0.000 0.218 114 P C 1.092 178.289 177.300 -0.170 0.000 1.146 114 P CA 0.825 63.701 63.100 -0.373 0.000 0.813 114 P CB 0.414 32.049 31.700 -0.109 0.000 0.778 115 E N -0.136 119.973 120.200 -0.151 0.000 2.153 115 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 115 E C 0.823 177.379 176.600 -0.073 0.000 0.988 115 E CA 0.971 57.320 56.400 -0.086 0.000 0.811 115 E CB -0.051 29.601 29.700 -0.080 0.000 0.746 115 E HN 0.337 nan 8.360 nan 0.000 0.466 116 K N 0.304 120.651 120.400 -0.088 0.000 2.576 116 K HA 0.072 4.392 4.320 -0.001 0.000 0.209 116 K C 1.340 177.972 176.600 0.053 0.000 1.049 116 K CA -0.190 56.044 56.287 -0.088 0.000 1.140 116 K CB 0.467 32.821 32.500 -0.244 0.000 0.871 116 K HN 0.084 nan 8.250 nan 0.000 0.479 117 Q N 1.813 121.689 119.800 0.126 0.000 2.082 117 Q HA -0.284 4.056 4.340 -0.001 0.000 0.211 117 Q C 0.888 177.057 176.000 0.282 0.000 1.002 117 Q CA 2.110 58.093 55.803 0.301 0.000 0.868 117 Q CB 0.134 28.998 28.738 0.210 0.000 0.931 117 Q HN 0.284 nan 8.270 nan 0.000 0.414 118 E N 0.417 120.692 120.200 0.125 0.000 2.160 118 E HA -0.187 4.163 4.350 -0.001 0.000 0.195 118 E C 1.656 178.277 176.600 0.035 0.000 0.991 118 E CA 1.498 57.945 56.400 0.078 0.000 0.810 118 E CB -0.011 29.704 29.700 0.025 0.000 0.742 118 E HN 0.493 nan 8.360 nan 0.000 0.466 119 E N -0.777 119.388 120.200 -0.057 0.000 2.274 119 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 119 E C 1.334 177.783 176.600 -0.252 0.000 0.996 119 E CA 0.516 56.792 56.400 -0.207 0.000 0.840 119 E CB -0.075 29.402 29.700 -0.371 0.000 0.772 119 E HN 0.413 nan 8.360 nan 0.000 0.491 120 Y N 1.779 122.075 120.300 -0.007 0.000 2.242 120 Y HA -0.188 4.361 4.550 -0.001 0.000 0.291 120 Y C 2.339 178.290 175.900 0.085 0.000 1.137 120 Y CA 1.214 59.337 58.100 0.037 0.000 1.181 120 Y CB -0.258 38.292 38.460 0.151 0.000 0.989 120 Y HN 0.180 nan 8.280 nan 0.000 0.527 121 N N -0.123 118.713 118.700 0.226 0.000 2.512 121 N HA -0.149 4.591 4.740 -0.001 0.000 0.183 121 N C 0.473 175.958 175.510 -0.041 0.000 1.073 121 N CA 1.341 54.419 53.050 0.047 0.000 0.911 121 N CB -0.478 37.976 38.487 -0.054 0.000 0.964 121 N HN 0.336 nan 8.380 nan 0.000 0.447 122 D N 1.123 121.506 120.400 -0.030 0.000 2.371 122 D HA -0.022 4.617 4.640 -0.001 0.000 0.221 122 D C 1.785 178.044 176.300 -0.068 0.000 0.986 122 D CA 0.353 54.317 54.000 -0.060 0.000 0.899 122 D CB 0.027 40.790 40.800 -0.061 0.000 0.902 122 D HN 0.664 nan 8.370 nan 0.000 0.530 123 I N -2.497 118.039 120.570 -0.056 0.000 3.578 123 I HA 0.105 4.274 4.170 -0.001 0.000 0.295 123 I C 0.289 176.234 176.117 -0.285 0.000 1.280 123 I CA -0.048 61.219 61.300 -0.055 0.000 1.347 123 I CB -0.044 38.024 38.000 0.112 0.000 1.051 123 I HN -0.245 nan 8.210 nan 0.000 0.460 124 L N 2.091 123.113 121.223 -0.334 0.000 2.350 124 L HA 0.319 4.659 4.340 -0.001 0.000 0.275 124 L C -1.302 175.376 176.870 -0.320 0.000 1.099 124 L CA -1.613 52.911 54.840 -0.526 0.000 0.808 124 L CB 0.474 42.314 42.059 -0.366 0.000 1.149 124 L HN -0.166 nan 8.230 nan 0.000 0.442 125 P HA -0.097 nan 4.420 nan 0.000 0.215 125 P C -0.315 176.927 177.300 -0.095 0.000 1.153 125 P CA 1.283 64.313 63.100 -0.116 0.000 0.853 125 P CB 0.225 31.904 31.700 -0.034 0.000 0.788 126 N N -2.037 116.596 118.700 -0.111 0.000 2.790 126 N HA 0.173 4.912 4.740 -0.001 0.000 0.256 126 N C -2.303 173.136 175.510 -0.118 0.000 1.409 126 N CA -1.306 51.691 53.050 -0.089 0.000 0.799 126 N CB 0.806 39.259 38.487 -0.056 0.000 1.170 126 N HN -0.046 nan 8.380 nan 0.000 0.507 127 P HA -0.201 nan 4.420 nan 0.000 0.217 127 P C 0.601 177.809 177.300 -0.153 0.000 1.148 127 P CA 1.317 64.315 63.100 -0.170 0.000 0.828 127 P CB 0.321 31.937 31.700 -0.140 0.000 0.783 128 E N -0.813 119.325 120.200 -0.104 0.000 2.267 128 E HA -0.155 4.195 4.350 -0.001 0.000 0.197 128 E C 1.321 177.875 176.600 -0.076 0.000 0.998 128 E CA 0.951 57.303 56.400 -0.080 0.000 0.830 128 E CB -1.142 28.525 29.700 -0.056 0.000 0.751 128 E HN 0.362 nan 8.360 nan 0.000 0.491 129 N N 0.378 119.031 118.700 -0.080 0.000 2.412 129 N HA 0.048 4.788 4.740 -0.001 0.000 0.184 129 N C 0.116 175.583 175.510 -0.072 0.000 1.101 129 N CA 0.108 53.121 53.050 -0.060 0.000 0.881 129 N CB 0.156 38.617 38.487 -0.043 0.000 0.969 129 N HN 0.220 nan 8.380 nan 0.000 0.459 130 L N 1.346 122.494 121.223 -0.125 0.000 2.514 130 L HA -0.039 4.301 4.340 -0.001 0.000 0.280 130 L C 0.809 177.630 176.870 -0.082 0.000 1.223 130 L CA 0.238 54.986 54.840 -0.154 0.000 0.864 130 L CB 0.302 42.152 42.059 -0.349 0.000 1.118 130 L HN -0.017 nan 8.230 nan 0.000 0.494 131 D N 3.889 124.268 120.400 -0.033 0.000 2.441 131 D HA 0.057 4.697 4.640 -0.001 0.000 0.221 131 D C 0.924 177.244 176.300 0.034 0.000 1.156 131 D CA -0.385 53.617 54.000 0.004 0.000 0.896 131 D CB 1.006 41.819 40.800 0.021 0.000 1.028 131 D HN 0.387 nan 8.370 nan 0.000 0.509 132 M N 2.350 121.964 119.600 0.023 0.000 2.108 132 M HA -0.151 4.328 4.480 -0.001 0.000 0.261 132 M C 1.789 178.143 176.300 0.089 0.000 1.066 132 M CA 1.278 56.621 55.300 0.071 0.000 1.107 132 M CB -0.774 31.850 32.600 0.039 0.000 1.356 132 M HN 0.555 nan 8.290 nan 0.000 0.406 133 E N 0.387 120.616 120.200 0.048 0.000 2.023 133 E HA -0.221 4.129 4.350 -0.001 0.000 0.196 133 E C 2.133 178.751 176.600 0.029 0.000 1.003 133 E CA 1.598 58.018 56.400 0.033 0.000 0.809 133 E CB 0.071 29.784 29.700 0.021 0.000 0.755 133 E HN 0.458 nan 8.360 nan 0.000 0.449 134 R N -0.780 119.739 120.500 0.032 0.000 2.081 134 R HA -0.174 4.165 4.340 -0.001 0.000 0.235 134 R C 2.454 178.754 176.300 -0.001 0.000 1.131 134 R CA 1.510 57.615 56.100 0.009 0.000 0.960 134 R CB -0.612 29.696 30.300 0.014 0.000 0.856 134 R HN 0.338 nan 8.270 nan 0.000 0.436 135 Y N 1.805 122.053 120.300 -0.088 0.000 2.114 135 Y HA -0.189 4.362 4.550 0.000 0.000 0.284 135 Y C 1.986 177.812 175.900 -0.122 0.000 1.143 135 Y CA 1.526 59.557 58.100 -0.115 0.000 1.135 135 Y CB -0.320 38.090 38.460 -0.083 0.000 0.980 135 Y HN -0.077 nan 8.280 nan 0.000 0.499 136 L N -0.468 120.740 121.223 -0.026 0.000 2.131 136 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 136 L C 2.696 179.469 176.870 -0.162 0.000 1.092 136 L CA 1.156 55.924 54.840 -0.121 0.000 0.759 136 L CB -1.210 40.852 42.059 0.005 0.000 0.903 136 L HN 0.429 nan 8.230 nan 0.000 0.435 137 G N 0.116 108.851 108.800 -0.108 0.000 2.421 137 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.216 137 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.216 137 G C 1.639 176.459 174.900 -0.134 0.000 1.171 137 G CA 0.519 45.566 45.100 -0.089 0.000 0.775 137 G HN 0.199 nan 8.290 nan 0.000 0.543 138 L N -0.048 121.037 121.223 -0.229 0.000 1.989 138 L HA -0.046 4.293 4.340 -0.001 0.000 0.211 138 L C 2.984 179.640 176.870 -0.357 0.000 1.071 138 L CA 0.833 55.504 54.840 -0.282 0.000 0.749 138 L CB -0.379 41.428 42.059 -0.420 0.000 0.890 138 L HN 0.211 nan 8.230 nan 0.000 0.431 139 L N -0.548 120.328 121.223 -0.578 0.000 2.079 139 L HA -0.265 4.074 4.340 -0.001 0.000 0.210 139 L C 2.527 179.107 176.870 -0.482 0.000 1.081 139 L CA 1.419 55.767 54.840 -0.820 0.000 0.752 139 L CB -0.530 41.023 42.059 -0.842 0.000 0.896 139 L HN 0.395 nan 8.230 nan 0.000 0.433 140 E N -0.366 119.691 120.200 -0.238 0.000 2.047 140 E HA -0.269 4.081 4.350 -0.001 0.000 0.191 140 E C 2.215 178.777 176.600 -0.063 0.000 0.987 140 E CA 1.097 57.436 56.400 -0.101 0.000 0.799 140 E CB -0.158 29.514 29.700 -0.047 0.000 0.752 140 E HN 0.409 nan 8.360 nan 0.000 0.449 141 Y N 1.097 121.312 120.300 -0.141 0.000 2.165 141 Y HA -0.181 4.368 4.550 -0.001 0.000 0.286 141 Y C 2.281 178.139 175.900 -0.071 0.000 1.155 141 Y CA 1.911 59.959 58.100 -0.086 0.000 1.164 141 Y CB -0.227 38.188 38.460 -0.076 0.000 0.978 141 Y HN -0.009 nan 8.280 nan 0.000 0.513 142 S N -0.848 114.778 115.700 -0.123 0.000 2.507 142 S HA -0.125 4.344 4.470 -0.001 0.000 0.235 142 S C 1.925 176.523 174.600 -0.003 0.000 0.988 142 S CA 1.085 59.212 58.200 -0.122 0.000 0.944 142 S CB -0.271 62.778 63.200 -0.252 0.000 0.762 142 S HN 0.438 nan 8.310 nan 0.000 0.526 143 S N 0.889 116.571 115.700 -0.029 0.000 2.496 143 S HA 0.136 4.605 4.470 -0.001 0.000 0.224 143 S C 0.684 175.235 174.600 -0.082 0.000 0.996 143 S CA 0.151 58.386 58.200 0.059 0.000 0.927 143 S CB 0.150 63.390 63.200 0.068 0.000 0.774 143 S HN 0.430 nan 8.310 nan 0.000 0.524 144 R N 2.305 122.683 120.500 -0.204 0.000 2.248 144 R HA 0.254 4.594 4.340 -0.001 0.000 0.328 144 R C -2.836 173.217 176.300 -0.413 0.000 1.067 144 R CA -1.705 54.221 56.100 -0.289 0.000 0.924 144 R CB 0.038 30.139 30.300 -0.333 0.000 1.013 144 R HN 0.103 nan 8.270 nan 0.000 0.454 145 P HA -0.063 nan 4.420 nan 0.000 0.268 145 P C 0.835 177.768 177.300 -0.611 0.000 1.208 145 P CA 0.198 62.688 63.100 -1.017 0.000 0.777 145 P CB 0.706 31.971 31.700 -0.724 0.000 0.875 146 G N 1.531 110.005 108.800 -0.544 0.000 2.446 146 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.217 146 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.217 146 G C 1.636 176.508 174.900 -0.046 0.000 1.168 146 G CA 1.114 46.182 45.100 -0.053 0.000 0.771 146 G HN 0.583 nan 8.290 nan 0.000 0.551 147 S N 0.833 116.485 115.700 -0.079 0.000 2.372 147 S HA -0.199 4.271 4.470 -0.001 0.000 0.227 147 S C 2.420 176.993 174.600 -0.045 0.000 1.044 147 S CA 2.108 60.289 58.200 -0.032 0.000 1.050 147 S CB -0.734 62.432 63.200 -0.057 0.000 0.901 147 S HN 0.250 nan 8.310 nan 0.000 0.447 148 S N 2.106 117.744 115.700 -0.103 0.000 2.368 148 S HA 0.128 4.598 4.470 -0.001 0.000 0.225 148 S C 1.842 176.413 174.600 -0.047 0.000 1.030 148 S CA 1.316 59.467 58.200 -0.082 0.000 0.999 148 S CB -0.612 62.515 63.200 -0.121 0.000 0.844 148 S HN 0.460 nan 8.310 nan 0.000 0.459 149 L N 0.950 122.141 121.223 -0.053 0.000 2.083 149 L HA -0.116 4.223 4.340 -0.001 0.000 0.209 149 L C 2.269 179.164 176.870 0.041 0.000 1.083 149 L CA 1.071 55.914 54.840 0.004 0.000 0.752 149 L CB -0.529 41.541 42.059 0.018 0.000 0.899 149 L HN 0.307 nan 8.230 nan 0.000 0.433 150 L N -0.547 120.699 121.223 0.038 0.000 2.044 150 L HA -0.149 4.190 4.340 -0.001 0.000 0.205 150 L C 2.829 179.721 176.870 0.035 0.000 1.075 150 L CA 1.169 56.037 54.840 0.047 0.000 0.747 150 L CB -0.649 41.448 42.059 0.063 0.000 0.903 150 L HN 0.227 nan 8.230 nan 0.000 0.435 151 A N -0.105 122.729 122.820 0.024 0.000 2.070 151 A HA -0.141 4.179 4.320 -0.001 0.000 0.220 151 A C 2.435 180.029 177.584 0.016 0.000 1.159 151 A CA 1.512 53.560 52.037 0.018 0.000 0.656 151 A CB -0.526 18.479 19.000 0.007 0.000 0.800 151 A HN 0.440 nan 8.150 nan 0.000 0.453 152 A N -0.387 122.444 122.820 0.018 0.000 1.969 152 A HA 0.192 4.511 4.320 -0.001 0.000 0.218 152 A C 1.108 178.710 177.584 0.031 0.000 1.169 152 A CA 0.908 52.958 52.037 0.022 0.000 0.635 152 A CB -0.732 18.285 19.000 0.028 0.000 0.810 152 A HN 0.338 nan 8.150 nan 0.000 0.445 153 V N 2.036 121.972 119.914 0.037 0.000 2.529 153 V HA 0.131 4.250 4.120 -0.001 0.000 0.292 153 V C -2.145 173.965 176.094 0.027 0.000 1.028 153 V CA -1.168 61.155 62.300 0.039 0.000 1.074 153 V CB 0.350 32.199 31.823 0.043 0.000 0.958 153 V HN 0.257 nan 8.190 nan 0.000 0.481 154 P HA 0.160 nan 4.420 nan 0.000 0.269 154 P C -2.060 175.248 177.300 0.012 0.000 1.215 154 P CA -1.142 61.969 63.100 0.018 0.000 0.780 154 P CB 0.080 31.792 31.700 0.019 0.000 0.898 155 P HA -0.123 nan 4.420 nan 0.000 0.220 155 P C 0.961 178.257 177.300 -0.006 0.000 1.148 155 P CA 1.510 64.609 63.100 -0.001 0.000 0.803 155 P CB -0.393 31.306 31.700 -0.001 0.000 0.782 156 T N -3.999 110.554 114.554 -0.001 0.000 3.252 156 T HA 0.065 4.414 4.350 -0.001 0.000 0.250 156 T C 0.383 175.083 174.700 -0.000 0.000 1.123 156 T CA -0.074 62.023 62.100 -0.004 0.000 1.006 156 T CB -0.463 68.405 68.868 0.000 0.000 0.992 156 T HN 0.110 nan 8.240 nan 0.000 0.547 157 E N 1.157 121.359 120.200 0.004 0.000 2.199 157 E HA 0.305 4.654 4.350 -0.001 0.000 0.265 157 E C -0.783 175.816 176.600 -0.001 0.000 0.882 157 E CA -0.851 55.561 56.400 0.019 0.000 0.759 157 E CB 1.278 31.004 29.700 0.044 0.000 1.148 157 E HN 0.159 nan 8.360 nan 0.000 0.412 158 K N 4.087 124.478 120.400 -0.015 0.000 2.416 158 K HA 0.100 4.420 4.320 -0.001 0.000 0.283 158 K C -0.454 176.077 176.600 -0.114 0.000 1.037 158 K CA -0.010 56.203 56.287 -0.124 0.000 0.995 158 K CB 0.519 32.892 32.500 -0.212 0.000 0.938 158 K HN 0.466 nan 8.250 nan 0.000 0.475 159 R N 4.007 124.389 120.500 -0.197 0.000 2.221 159 R HA 0.202 4.541 4.340 -0.001 0.000 0.327 159 R C -0.822 175.269 176.300 -0.348 0.000 1.033 159 R CA -0.382 55.633 56.100 -0.143 0.000 0.887 159 R CB 0.498 30.741 30.300 -0.095 0.000 1.057 159 R HN 0.351 nan 8.270 nan 0.000 0.455 160 F N 2.356 122.159 119.950 -0.245 0.000 2.388 160 F HA 0.286 4.813 4.527 -0.001 0.000 0.358 160 F C 0.196 175.828 175.800 -0.280 0.000 1.122 160 F CA -0.777 56.959 58.000 -0.441 0.000 1.056 160 F CB 1.481 39.850 39.000 -1.052 0.000 1.155 160 F HN 0.085 nan 8.300 nan 0.000 0.461 161 V N 3.888 123.729 119.914 -0.121 0.000 2.513 161 V HA 0.451 4.571 4.120 -0.001 0.000 0.299 161 V C -0.323 175.857 176.094 0.144 0.000 1.035 161 V CA -1.169 61.034 62.300 -0.161 0.000 0.889 161 V CB 1.852 33.057 31.823 -1.031 0.000 0.988 161 V HN 0.637 nan 8.190 nan 0.000 0.440 162 K N 2.407 122.925 120.400 0.196 0.000 2.292 162 K HA 0.743 5.063 4.320 -0.001 0.000 0.257 162 K C -1.016 175.641 176.600 0.096 0.000 0.940 162 K CA -0.190 56.138 56.287 0.070 0.000 0.811 162 K CB 2.043 34.469 32.500 -0.124 0.000 1.120 162 K HN 0.820 nan 8.250 nan 0.000 0.428 163 T N 1.586 116.154 114.554 0.024 0.000 2.840 163 T HA 0.310 4.659 4.350 -0.001 0.000 0.317 163 T C -0.840 173.812 174.700 -0.080 0.000 1.401 163 T CA -0.558 61.606 62.100 0.105 0.000 1.028 163 T CB 0.997 70.054 68.868 0.315 0.000 1.317 163 T HN 0.728 nan 8.240 nan 0.000 0.495 164 H N 2.474 121.699 119.070 0.258 0.000 2.674 164 H HA 0.402 4.957 4.556 -0.001 0.000 0.274 164 H C 0.233 175.726 175.328 0.275 0.000 1.121 164 H CA -0.088 56.067 56.048 0.179 0.000 1.132 164 H CB 0.315 30.106 29.762 0.048 0.000 1.606 164 H HN 0.326 nan 8.280 nan 0.000 0.558 165 L N 4.053 125.440 121.223 0.273 0.000 2.416 165 L HA 0.162 4.501 4.340 -0.001 0.000 0.272 165 L C -1.763 175.087 176.870 -0.033 0.000 1.161 165 L CA -1.589 53.313 54.840 0.103 0.000 0.845 165 L CB 0.656 42.790 42.059 0.126 0.000 1.119 165 L HN -0.040 nan 8.230 nan 0.000 0.464 166 P HA 0.063 nan 4.420 nan 0.000 0.274 166 P C 0.793 177.948 177.300 -0.243 0.000 1.237 166 P CA -0.406 62.267 63.100 -0.713 0.000 0.793 166 P CB 1.030 32.034 31.700 -1.160 0.000 0.977 167 L N 1.233 122.364 121.223 -0.154 0.000 2.079 167 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 167 L C 2.532 179.436 176.870 0.056 0.000 1.081 167 L CA 2.360 57.181 54.840 -0.031 0.000 0.752 167 L CB -1.146 40.892 42.059 -0.036 0.000 0.896 167 L HN 0.468 nan 8.230 nan 0.000 0.433 168 S N -0.513 115.240 115.700 0.088 0.000 2.537 168 S HA -0.084 4.385 4.470 -0.001 0.000 0.240 168 S C 1.578 176.432 174.600 0.423 0.000 0.981 168 S CA 0.771 59.121 58.200 0.250 0.000 0.948 168 S CB -0.375 62.980 63.200 0.257 0.000 0.759 168 S HN 0.458 nan 8.310 nan 0.000 0.531 169 L N -0.521 120.896 121.223 0.323 0.000 2.693 169 L HA 0.430 4.770 4.340 -0.001 0.000 0.235 169 L C 0.713 177.927 176.870 0.573 0.000 1.127 169 L CA 0.005 55.160 54.840 0.525 0.000 0.914 169 L CB -0.038 42.227 42.059 0.343 0.000 1.193 169 L HN 0.323 nan 8.230 nan 0.000 0.502 170 M N -0.476 119.322 119.600 0.331 0.000 2.811 170 M HA 0.419 4.898 4.480 -0.001 0.000 0.303 170 M C -2.343 173.926 176.300 -0.052 0.000 1.227 170 M CA -1.878 53.529 55.300 0.179 0.000 0.874 170 M CB 1.065 33.713 32.600 0.080 0.000 1.681 170 M HN -0.368 nan 8.290 nan 0.000 0.500 171 P HA 0.001 nan 4.420 nan 0.000 0.258 171 P C -2.398 174.755 177.300 -0.246 0.000 1.172 171 P CA -0.269 62.643 63.100 -0.312 0.000 0.762 171 P CB -0.478 31.122 31.700 -0.168 0.000 0.764 172 P HA -0.035 nan 4.420 nan 0.000 0.272 172 P C 0.081 177.319 177.300 -0.104 0.000 1.223 172 P CA 0.233 63.255 63.100 -0.130 0.000 0.784 172 P CB 0.465 32.112 31.700 -0.088 0.000 0.923 173 N N -0.334 118.327 118.700 -0.065 0.000 2.863 173 N HA -0.198 4.541 4.740 -0.001 0.000 0.245 173 N C 1.321 176.792 175.510 -0.065 0.000 1.001 173 N CA 1.467 54.485 53.050 -0.053 0.000 0.901 173 N CB -1.916 36.543 38.487 -0.046 0.000 1.124 173 N HN 0.628 nan 8.380 nan 0.000 0.582 174 M N -1.120 118.424 119.600 -0.094 0.000 2.144 174 M HA -0.110 4.370 4.480 -0.001 0.000 0.260 174 M C 1.749 177.993 176.300 -0.094 0.000 1.067 174 M CA 1.744 56.975 55.300 -0.116 0.000 1.095 174 M CB -0.588 31.896 32.600 -0.193 0.000 1.365 174 M HN 0.158 nan 8.290 nan 0.000 0.406 175 L N 0.672 121.852 121.223 -0.073 0.000 2.549 175 L HA -0.155 4.185 4.340 -0.001 0.000 0.230 175 L C 1.436 178.296 176.870 -0.016 0.000 1.162 175 L CA 0.553 55.374 54.840 -0.032 0.000 0.834 175 L CB -0.956 41.099 42.059 -0.006 0.000 0.947 175 L HN 0.393 nan 8.230 nan 0.000 0.452 176 D N -0.873 119.511 120.400 -0.026 0.000 2.317 176 D HA -0.066 4.574 4.640 -0.001 0.000 0.211 176 D C 1.855 178.144 176.300 -0.018 0.000 0.966 176 D CA 1.110 55.099 54.000 -0.019 0.000 0.876 176 D CB 0.406 41.193 40.800 -0.022 0.000 0.927 176 D HN 0.301 nan 8.370 nan 0.000 0.519 177 T N -0.482 114.060 114.554 -0.020 0.000 3.098 177 T HA 0.102 4.452 4.350 -0.001 0.000 0.246 177 T C 0.981 175.683 174.700 0.003 0.000 0.983 177 T CA 0.001 62.095 62.100 -0.010 0.000 1.094 177 T CB 0.721 69.586 68.868 -0.005 0.000 1.035 177 T HN 0.013 nan 8.240 nan 0.000 0.456 178 V N 0.217 120.137 119.914 0.010 0.000 2.966 178 V HA 0.650 4.770 4.120 -0.001 0.000 0.317 178 V C -0.803 175.335 176.094 0.074 0.000 1.070 178 V CA -1.186 61.153 62.300 0.064 0.000 1.008 178 V CB 1.496 33.388 31.823 0.115 0.000 1.070 178 V HN 0.057 nan 8.190 nan 0.000 0.457 179 K N 2.646 123.127 120.400 0.134 0.000 2.164 179 K HA 0.668 4.988 4.320 -0.001 0.000 0.258 179 K C -0.853 175.959 176.600 0.353 0.000 0.951 179 K CA -0.575 55.829 56.287 0.195 0.000 0.844 179 K CB 1.923 34.452 32.500 0.048 0.000 1.099 179 K HN 0.881 nan 8.250 nan 0.000 0.435 180 M N 2.537 122.398 119.600 0.436 0.000 2.386 180 M HA 0.325 4.805 4.480 -0.001 0.000 0.293 180 M C -1.766 174.698 176.300 0.274 0.000 1.120 180 M CA -0.894 54.626 55.300 0.366 0.000 0.909 180 M CB 1.933 34.675 32.600 0.236 0.000 1.661 180 M HN 0.286 nan 8.290 nan 0.000 0.452 181 V N 4.833 124.884 119.914 0.229 0.000 2.357 181 V HA 0.359 4.479 4.120 -0.001 0.000 0.284 181 V C -1.397 174.757 176.094 0.099 0.000 1.018 181 V CA -0.545 61.791 62.300 0.061 0.000 0.841 181 V CB 1.207 33.092 31.823 0.104 0.000 0.991 181 V HN 0.781 nan 8.190 nan 0.000 0.437 182 Y N 5.740 125.971 120.300 -0.116 0.000 2.331 182 Y HA 0.609 5.159 4.550 -0.001 0.000 0.338 182 Y C -0.663 175.009 175.900 -0.380 0.000 0.992 182 Y CA -0.823 57.172 58.100 -0.174 0.000 1.121 182 Y CB 1.161 39.512 38.460 -0.181 0.000 1.184 182 Y HN 0.410 nan 8.280 nan 0.000 0.469 183 L N 5.876 126.673 121.223 -0.710 0.000 2.309 183 L HA 0.743 5.082 4.340 -0.001 0.000 0.282 183 L C -0.402 176.084 176.870 -0.639 0.000 1.036 183 L CA -0.510 54.007 54.840 -0.539 0.000 0.806 183 L CB 1.074 43.017 42.059 -0.193 0.000 1.220 183 L HN 0.861 nan 8.230 nan 0.000 0.429 184 A N 5.154 127.718 122.820 -0.427 0.000 2.401 184 A HA 0.863 5.182 4.320 -0.001 0.000 0.310 184 A C -0.652 177.084 177.584 0.254 0.000 1.075 184 A CA -0.658 51.326 52.037 -0.089 0.000 0.746 184 A CB 2.149 21.037 19.000 -0.187 0.000 1.277 184 A HN 0.754 nan 8.150 nan 0.000 0.425 185 R N 1.011 121.798 120.500 0.477 0.000 2.774 185 R HA 0.281 4.620 4.340 -0.001 0.000 0.272 185 R C -1.420 175.168 176.300 0.480 0.000 1.000 185 R CA -0.676 55.726 56.100 0.502 0.000 0.906 185 R CB 1.507 31.953 30.300 0.243 0.000 1.227 185 R HN 0.844 nan 8.270 nan 0.000 0.468 186 D N 3.894 124.473 120.400 0.300 0.000 2.520 186 D HA -0.028 4.611 4.640 -0.001 0.000 0.243 186 D C -1.350 174.819 176.300 -0.218 0.000 1.160 186 D CA -1.029 52.903 54.000 -0.114 0.000 0.877 186 D CB 1.367 42.122 40.800 -0.075 0.000 1.150 186 D HN 0.309 nan 8.370 nan 0.000 0.494 187 P HA -0.182 nan 4.420 nan 0.000 0.216 187 P C 1.196 178.344 177.300 -0.254 0.000 1.150 187 P CA 1.094 63.858 63.100 -0.561 0.000 0.843 187 P CB 0.310 31.509 31.700 -0.835 0.000 0.787 188 R N -0.226 120.082 120.500 -0.320 0.000 2.081 188 R HA -0.104 4.235 4.340 -0.001 0.000 0.235 188 R C 2.152 178.370 176.300 -0.136 0.000 1.131 188 R CA 1.618 57.484 56.100 -0.390 0.000 0.960 188 R CB -0.639 28.846 30.300 -1.358 0.000 0.856 188 R HN 0.213 nan 8.270 nan 0.000 0.436 189 D N -0.030 120.300 120.400 -0.116 0.000 2.183 189 D HA -0.081 4.559 4.640 -0.001 0.000 0.203 189 D C 1.944 178.211 176.300 -0.056 0.000 0.969 189 D CA 0.846 54.857 54.000 0.018 0.000 0.842 189 D CB 0.008 40.858 40.800 0.084 0.000 0.957 189 D HN 0.005 nan 8.370 nan 0.000 0.484 190 V N 1.668 121.523 119.914 -0.099 0.000 2.343 190 V HA -0.252 3.868 4.120 -0.001 0.000 0.247 190 V C 2.585 178.583 176.094 -0.159 0.000 1.051 190 V CA 1.796 64.048 62.300 -0.079 0.000 1.036 190 V CB -0.728 31.084 31.823 -0.019 0.000 0.654 190 V HN 0.163 nan 8.190 nan 0.000 0.451 191 A N -0.172 122.444 122.820 -0.341 0.000 1.883 191 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 191 A C 2.396 180.042 177.584 0.104 0.000 1.186 191 A CA 2.245 54.092 52.037 -0.317 0.000 0.624 191 A CB -0.769 18.185 19.000 -0.077 0.000 0.822 191 A HN 0.336 nan 8.150 nan 0.000 0.444 192 V N -0.483 119.438 119.914 0.011 0.000 2.343 192 V HA -0.212 3.907 4.120 -0.001 0.000 0.247 192 V C 2.807 178.847 176.094 -0.090 0.000 1.051 192 V CA 2.346 64.453 62.300 -0.321 0.000 1.036 192 V CB -0.794 30.650 31.823 -0.631 0.000 0.654 192 V HN 0.656 nan 8.190 nan 0.000 0.451 193 S N -0.507 115.161 115.700 -0.053 0.000 2.383 193 S HA -0.183 4.287 4.470 -0.001 0.000 0.227 193 S C 2.218 176.819 174.600 0.001 0.000 1.026 193 S CA 1.916 60.114 58.200 -0.003 0.000 0.981 193 S CB -0.255 62.920 63.200 -0.042 0.000 0.818 193 S HN 0.614 nan 8.310 nan 0.000 0.472 194 S N 0.714 116.396 115.700 -0.030 0.000 2.402 194 S HA -0.015 4.454 4.470 -0.001 0.000 0.229 194 S C 1.371 175.730 174.600 -0.401 0.000 1.021 194 S CA 1.115 59.302 58.200 -0.022 0.000 0.974 194 S CB -0.515 62.833 63.200 0.246 0.000 0.800 194 S HN 0.691 nan 8.310 nan 0.000 0.484 195 F N 2.747 122.148 119.950 -0.915 0.000 2.075 195 F HA -0.176 4.350 4.527 -0.001 0.000 0.297 195 F C 2.362 177.791 175.800 -0.619 0.000 1.113 195 F CA 1.769 59.038 58.000 -1.219 0.000 1.218 195 F CB -0.655 37.886 39.000 -0.766 0.000 0.984 195 F HN 0.272 nan 8.300 nan 0.000 0.472 196 H N -1.144 117.657 119.070 -0.449 0.000 2.353 196 H HA -0.181 4.374 4.556 -0.001 0.000 0.300 196 H C 2.388 177.490 175.328 -0.376 0.000 1.090 196 H CA 1.776 57.556 56.048 -0.447 0.000 1.327 196 H CB -0.959 28.684 29.762 -0.199 0.000 1.383 196 H HN 0.488 nan 8.280 nan 0.000 0.508 197 H N 1.000 119.937 119.070 -0.221 0.000 2.319 197 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 197 H C 2.110 177.286 175.328 -0.254 0.000 1.092 197 H CA 1.435 57.345 56.048 -0.230 0.000 1.302 197 H CB 0.115 29.811 29.762 -0.111 0.000 1.373 197 H HN 0.324 nan 8.280 nan 0.000 0.497 198 A N 1.644 124.335 122.820 -0.214 0.000 1.972 198 A HA -0.139 4.181 4.320 -0.001 0.000 0.219 198 A C 2.583 179.956 177.584 -0.352 0.000 1.169 198 A CA 1.101 53.016 52.037 -0.204 0.000 0.635 198 A CB -0.402 18.534 19.000 -0.108 0.000 0.810 198 A HN 0.356 nan 8.150 nan 0.000 0.446 199 R N -1.209 118.985 120.500 -0.510 0.000 2.090 199 R HA -0.047 4.293 4.340 -0.001 0.000 0.228 199 R C 2.098 178.063 176.300 -0.558 0.000 1.110 199 R CA 1.248 57.033 56.100 -0.524 0.000 0.973 199 R CB -0.750 29.172 30.300 -0.631 0.000 0.869 199 R HN 0.545 nan 8.270 nan 0.000 0.440 200 L N 1.031 121.935 121.223 -0.532 0.000 2.042 200 L HA -0.132 4.207 4.340 -0.001 0.000 0.210 200 L C 1.649 178.169 176.870 -0.583 0.000 1.076 200 L CA 1.822 56.321 54.840 -0.569 0.000 0.749 200 L CB -0.208 41.488 42.059 -0.605 0.000 0.893 200 L HN 0.084 nan 8.230 nan 0.000 0.432 201 L N -1.722 119.207 121.223 -0.491 0.000 2.667 201 L HA 0.139 4.478 4.340 -0.001 0.000 0.232 201 L C -0.175 176.712 176.870 0.029 0.000 1.138 201 L CA -0.312 54.398 54.840 -0.217 0.000 0.921 201 L CB -0.201 41.722 42.059 -0.227 0.000 1.180 201 L HN 0.181 nan 8.230 nan 0.000 0.487 202 Y N -1.412 118.823 120.300 -0.109 0.000 3.305 202 Y HA -0.265 4.284 4.550 -0.000 0.000 0.209 202 Y C 1.169 177.071 175.900 0.003 0.000 1.354 202 Y CA -0.015 58.071 58.100 -0.023 0.000 1.392 202 Y CB -2.225 36.269 38.460 0.057 0.000 1.446 202 Y HN 0.176 nan 8.280 nan 0.000 0.553 203 L N -1.404 119.801 121.223 -0.030 0.000 2.357 203 L HA 0.116 4.456 4.340 -0.001 0.000 0.211 203 L C 1.115 178.044 176.870 0.098 0.000 1.075 203 L CA -0.025 54.712 54.840 -0.171 0.000 0.830 203 L CB 0.094 41.999 42.059 -0.257 0.000 0.996 203 L HN 0.269 nan 8.230 nan 0.000 0.467 204 L N 0.767 122.045 121.223 0.091 0.000 2.375 204 L HA 0.295 4.634 4.340 -0.001 0.000 0.271 204 L C -0.019 176.937 176.870 0.143 0.000 1.107 204 L CA -0.183 54.745 54.840 0.146 0.000 0.806 204 L CB 0.596 42.699 42.059 0.073 0.000 1.146 204 L HN 0.021 nan 8.230 nan 0.000 0.447 205 N N 3.019 121.818 118.700 0.164 0.000 2.468 205 N HA 0.023 4.763 4.740 -0.001 0.000 0.265 205 N C 0.589 176.169 175.510 0.116 0.000 1.199 205 N CA 0.080 53.214 53.050 0.141 0.000 0.928 205 N CB 0.823 39.389 38.487 0.132 0.000 1.059 205 N HN 0.510 nan 8.380 nan 0.000 0.467 206 K N 1.978 122.441 120.400 0.105 0.000 2.286 206 K HA -0.237 4.082 4.320 -0.001 0.000 0.203 206 K C 1.953 178.605 176.600 0.087 0.000 1.045 206 K CA 1.553 57.892 56.287 0.086 0.000 0.935 206 K CB -0.022 32.531 32.500 0.088 0.000 0.737 206 K HN 0.685 nan 8.250 nan 0.000 0.460 207 Q N 0.725 120.579 119.800 0.090 0.000 2.424 207 Q HA 0.141 4.480 4.340 -0.001 0.000 0.204 207 Q C 0.912 176.972 176.000 0.100 0.000 0.933 207 Q CA 0.497 56.350 55.803 0.084 0.000 0.929 207 Q CB 0.156 28.936 28.738 0.069 0.000 1.037 207 Q HN 0.229 nan 8.270 nan 0.000 0.511 208 S N 1.714 117.490 115.700 0.127 0.000 2.584 208 S HA 0.449 4.918 4.470 -0.001 0.000 0.273 208 S C 0.128 174.857 174.600 0.214 0.000 1.311 208 S CA -0.239 58.054 58.200 0.154 0.000 1.034 208 S CB 0.613 63.923 63.200 0.184 0.000 0.939 208 S HN 0.903 nan 8.310 nan 0.000 0.513 209 N N 0.352 119.159 118.700 0.180 0.000 2.815 209 N HA 0.331 5.071 4.740 -0.001 0.000 0.315 209 N C 0.370 175.890 175.510 0.016 0.000 1.320 209 N CA -1.013 52.142 53.050 0.175 0.000 0.846 209 N CB -0.306 38.232 38.487 0.086 0.000 1.344 209 N HN 0.388 nan 8.380 nan 0.000 0.593 210 F N 0.214 119.848 119.950 -0.528 0.000 2.171 210 F HA 0.037 4.564 4.527 -0.001 0.000 0.300 210 F C 2.133 177.750 175.800 -0.306 0.000 1.090 210 F CA 1.622 59.088 58.000 -0.889 0.000 1.293 210 F CB -0.075 38.306 39.000 -1.031 0.000 1.013 210 F HN 0.671 nan 8.300 nan 0.000 0.486 211 K N 0.242 120.451 120.400 -0.318 0.000 2.063 211 K HA -0.199 4.121 4.320 -0.001 0.000 0.208 211 K C 1.811 178.291 176.600 -0.201 0.000 1.048 211 K CA 1.931 58.047 56.287 -0.286 0.000 0.928 211 K CB -0.313 32.120 32.500 -0.112 0.000 0.713 211 K HN 0.261 nan 8.250 nan 0.000 0.442 212 D N 0.117 120.445 120.400 -0.119 0.000 2.092 212 D HA -0.200 4.439 4.640 -0.001 0.000 0.193 212 D C 1.748 177.988 176.300 -0.100 0.000 0.994 212 D CA 1.157 55.120 54.000 -0.062 0.000 0.828 212 D CB -0.348 40.468 40.800 0.027 0.000 0.963 212 D HN 0.209 nan 8.370 nan 0.000 0.450 213 F N 1.186 121.002 119.950 -0.223 0.000 2.095 213 F HA -0.184 4.343 4.527 -0.001 0.000 0.298 213 F C 2.356 177.972 175.800 -0.308 0.000 1.104 213 F CA 1.419 59.292 58.000 -0.212 0.000 1.232 213 F CB -0.269 38.673 39.000 -0.097 0.000 0.987 213 F HN 0.098 nan 8.300 nan 0.000 0.475 214 W N 1.374 122.293 121.300 -0.634 0.000 2.374 214 W HA -0.213 4.446 4.660 -0.001 0.000 0.288 214 W C 1.817 178.193 176.519 -0.239 0.000 1.218 214 W CA 1.604 58.593 57.345 -0.594 0.000 1.245 214 W CB -0.339 28.509 29.460 -1.021 0.000 1.126 214 W HN 0.125 nan 8.180 nan 0.000 0.545 215 E N 0.544 120.498 120.200 -0.408 0.000 2.051 215 E HA -0.215 4.134 4.350 -0.001 0.000 0.192 215 E C 2.410 178.667 176.600 -0.573 0.000 0.991 215 E CA 2.211 58.380 56.400 -0.384 0.000 0.799 215 E CB -0.848 28.730 29.700 -0.202 0.000 0.748 215 E HN 0.244 nan 8.360 nan 0.000 0.449 216 M N -0.996 118.309 119.600 -0.492 0.000 2.132 216 M HA -0.083 4.396 4.480 -0.001 0.000 0.263 216 M C 1.898 177.856 176.300 -0.570 0.000 1.065 216 M CA 1.071 56.083 55.300 -0.480 0.000 1.122 216 M CB -0.279 32.083 32.600 -0.396 0.000 1.365 216 M HN 0.137 nan 8.290 nan 0.000 0.411 217 F N 1.426 120.894 119.950 -0.803 0.000 2.026 217 F HA -0.314 4.212 4.527 -0.001 0.000 0.296 217 F C 2.900 178.250 175.800 -0.751 0.000 1.133 217 F CA 2.295 59.881 58.000 -0.690 0.000 1.188 217 F CB -0.651 37.976 39.000 -0.622 0.000 0.968 217 F HN 0.328 nan 8.300 nan 0.000 0.476 218 H N -0.081 118.257 119.070 -1.220 0.000 2.559 218 H HA 0.062 4.617 4.556 -0.001 0.000 0.273 218 H C 1.591 176.247 175.328 -1.120 0.000 1.000 218 H CA 0.927 55.926 56.048 -1.749 0.000 1.195 218 H CB -0.619 27.571 29.762 -2.619 0.000 1.368 218 H HN 0.359 nan 8.280 nan 0.000 0.592 219 R N 0.268 120.016 120.500 -1.253 0.000 2.317 219 R HA 0.099 4.438 4.340 -0.001 0.000 0.208 219 R C 0.707 176.726 176.300 -0.470 0.000 0.914 219 R CA 0.422 56.028 56.100 -0.824 0.000 1.060 219 R CB 0.507 30.353 30.300 -0.756 0.000 1.015 219 R HN 0.559 nan 8.270 nan 0.000 0.498 220 G N 1.335 109.860 108.800 -0.459 0.000 2.182 220 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.248 220 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.248 220 G C 0.272 174.998 174.900 -0.289 0.000 1.042 220 G CA -0.125 44.796 45.100 -0.300 0.000 0.775 220 G HN 0.308 nan 8.290 nan 0.000 0.501 221 L N -0.858 120.159 121.223 -0.343 0.000 2.965 221 L HA 0.451 4.790 4.340 -0.001 0.000 0.254 221 L C 0.398 177.062 176.870 -0.343 0.000 1.220 221 L CA -0.589 54.055 54.840 -0.327 0.000 1.023 221 L CB 0.210 42.094 42.059 -0.291 0.000 1.355 221 L HN 0.302 nan 8.230 nan 0.000 0.545 222 Y N -0.053 119.986 120.300 -0.436 0.000 2.562 222 Y HA 0.350 4.899 4.550 -0.001 0.000 0.343 222 Y C 0.665 176.427 175.900 -0.231 0.000 1.025 222 Y CA -1.253 56.638 58.100 -0.348 0.000 1.082 222 Y CB 1.397 39.742 38.460 -0.191 0.000 1.264 222 Y HN -0.079 nan 8.280 nan 0.000 0.478 223 T N 6.446 120.347 114.554 -1.088 0.000 2.718 223 T HA -0.024 4.326 4.350 -0.001 0.000 0.265 223 T C 0.230 174.864 174.700 -0.109 0.000 1.014 223 T CA 0.824 62.580 62.100 -0.573 0.000 1.172 223 T CB -0.266 68.249 68.868 -0.588 0.000 1.007 223 T HN 0.660 nan 8.240 nan 0.000 0.500 224 L N 1.152 122.361 121.223 -0.022 0.000 4.367 224 L HA -0.192 4.147 4.340 -0.001 0.000 0.424 224 L C 1.266 178.415 176.870 0.466 0.000 1.152 224 L CA 1.772 56.720 54.840 0.180 0.000 0.974 224 L CB -3.259 38.864 42.059 0.107 0.000 2.012 224 L HN 1.036 nan 8.230 nan 0.000 0.922 225 T N -3.515 111.218 114.554 0.299 0.000 2.897 225 T HA 0.660 5.009 4.350 -0.001 0.000 0.278 225 T C -2.441 172.369 174.700 0.182 0.000 0.981 225 T CA -2.028 60.182 62.100 0.183 0.000 0.973 225 T CB 1.533 70.323 68.868 -0.129 0.000 1.092 225 T HN -0.031 nan 8.240 nan 0.000 0.543 226 P HA 0.010 nan 4.420 nan 0.000 0.258 226 P C -0.033 177.347 177.300 0.134 0.000 1.172 226 P CA -0.030 63.101 63.100 0.052 0.000 0.762 226 P CB -0.048 31.653 31.700 0.002 0.000 0.764 227 Y N 4.912 125.133 120.300 -0.132 0.000 2.097 227 Y HA -0.261 4.288 4.550 -0.001 0.000 0.282 227 Y C 1.758 177.603 175.900 -0.091 0.000 1.152 227 Y CA 1.690 59.608 58.100 -0.302 0.000 1.136 227 Y CB -0.863 37.271 38.460 -0.544 0.000 0.975 227 Y HN 0.253 nan 8.280 nan 0.000 0.498 228 F N 0.520 120.456 119.950 -0.022 0.000 2.216 228 F HA -0.175 4.351 4.527 -0.001 0.000 0.300 228 F C 2.315 178.090 175.800 -0.041 0.000 1.085 228 F CA 1.255 59.186 58.000 -0.114 0.000 1.326 228 F CB -0.175 38.764 39.000 -0.102 0.000 1.027 228 F HN 0.090 nan 8.300 nan 0.000 0.497 229 E N -0.689 119.630 120.200 0.199 0.000 2.106 229 E HA -0.217 4.133 4.350 -0.001 0.000 0.192 229 E C 2.124 178.895 176.600 0.286 0.000 0.984 229 E CA 0.965 57.475 56.400 0.183 0.000 0.806 229 E CB -0.718 29.012 29.700 0.050 0.000 0.750 229 E HN 0.463 nan 8.360 nan 0.000 0.458 230 H N 0.965 120.176 119.070 0.236 0.000 2.267 230 H HA -0.075 4.480 4.556 -0.001 0.000 0.297 230 H C 2.153 177.546 175.328 0.109 0.000 1.080 230 H CA 1.744 57.909 56.048 0.194 0.000 1.278 230 H CB -0.123 29.746 29.762 0.178 0.000 1.365 230 H HN -0.052 nan 8.280 nan 0.000 0.489 231 V N 1.441 121.494 119.914 0.231 0.000 2.332 231 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 231 V C 2.649 178.863 176.094 0.200 0.000 1.055 231 V CA 2.044 64.491 62.300 0.245 0.000 1.038 231 V CB -0.457 31.439 31.823 0.121 0.000 0.651 231 V HN 0.344 nan 8.190 nan 0.000 0.450 232 K N -0.213 120.287 120.400 0.167 0.000 2.103 232 K HA -0.237 4.083 4.320 -0.001 0.000 0.207 232 K C 2.183 178.863 176.600 0.134 0.000 1.048 232 K CA 1.853 58.237 56.287 0.161 0.000 0.930 232 K CB -0.210 32.369 32.500 0.131 0.000 0.716 232 K HN 0.583 nan 8.250 nan 0.000 0.444 233 E N 0.206 120.456 120.200 0.083 0.000 2.051 233 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 233 E C 2.035 178.614 176.600 -0.034 0.000 0.991 233 E CA 1.154 57.571 56.400 0.028 0.000 0.799 233 E CB -0.090 29.617 29.700 0.011 0.000 0.748 233 E HN 0.343 nan 8.360 nan 0.000 0.449 234 A N 1.358 124.096 122.820 -0.136 0.000 1.930 234 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 234 A C 1.909 179.511 177.584 0.031 0.000 1.175 234 A CA 0.831 52.726 52.037 -0.236 0.000 0.627 234 A CB -0.997 17.330 19.000 -1.122 0.000 0.815 234 A HN 0.572 nan 8.150 nan 0.000 0.443 235 W N 0.794 121.998 121.300 -0.161 0.000 2.342 235 W HA -0.209 4.451 4.660 -0.001 0.000 0.297 235 W C 2.163 178.489 176.519 -0.322 0.000 1.213 235 W CA 1.675 58.741 57.345 -0.466 0.000 1.251 235 W CB -0.085 29.117 29.460 -0.429 0.000 1.136 235 W HN 0.428 nan 8.180 nan 0.000 0.526 236 A N 0.395 123.154 122.820 -0.101 0.000 2.015 236 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 236 A C 1.716 179.180 177.584 -0.200 0.000 1.163 236 A CA 1.205 53.146 52.037 -0.160 0.000 0.646 236 A CB -0.449 18.532 19.000 -0.033 0.000 0.806 236 A HN 0.091 nan 8.150 nan 0.000 0.448 237 K N -0.355 119.945 120.400 -0.167 0.000 2.446 237 K HA 0.091 4.410 4.320 -0.001 0.000 0.203 237 K C 1.515 178.014 176.600 -0.168 0.000 1.027 237 K CA 0.145 56.358 56.287 -0.124 0.000 1.166 237 K CB 0.102 32.566 32.500 -0.059 0.000 0.869 237 K HN 0.666 nan 8.250 nan 0.000 0.504 238 R N 0.572 120.851 120.500 -0.369 0.000 2.105 238 R HA -0.145 4.194 4.340 -0.001 0.000 0.239 238 R C 0.770 176.845 176.300 -0.375 0.000 1.135 238 R CA 1.721 57.529 56.100 -0.486 0.000 0.967 238 R CB -0.163 29.502 30.300 -1.057 0.000 0.861 238 R HN 0.337 nan 8.270 nan 0.000 0.442 239 H N -0.160 118.796 119.070 -0.190 0.000 2.539 239 H HA 0.094 4.650 4.556 -0.001 0.000 0.267 239 H C -0.196 175.106 175.328 -0.043 0.000 0.982 239 H CA -0.260 55.720 56.048 -0.113 0.000 1.146 239 H CB 0.075 29.760 29.762 -0.128 0.000 1.382 239 H HN 0.229 nan 8.280 nan 0.000 0.577 240 D N 1.260 121.693 120.400 0.055 0.000 2.389 240 D HA -0.027 4.613 4.640 -0.001 0.000 0.247 240 D C -1.621 174.750 176.300 0.118 0.000 1.128 240 D CA -1.706 52.334 54.000 0.066 0.000 0.884 240 D CB 1.550 42.375 40.800 0.042 0.000 1.194 240 D HN 0.074 nan 8.370 nan 0.000 0.441 241 P HA -0.056 nan 4.420 nan 0.000 0.219 241 P C 0.372 177.789 177.300 0.194 0.000 1.146 241 P CA 0.767 63.945 63.100 0.129 0.000 0.808 241 P CB 0.306 32.038 31.700 0.053 0.000 0.779 242 N N -1.350 117.456 118.700 0.178 0.000 2.268 242 N HA 0.136 4.875 4.740 -0.001 0.000 0.204 242 N C 0.100 175.904 175.510 0.490 0.000 1.124 242 N CA 0.111 53.291 53.050 0.217 0.000 0.838 242 N CB -0.142 38.395 38.487 0.084 0.000 0.994 242 N HN 0.179 nan 8.380 nan 0.000 0.489 243 M N 0.965 120.823 119.600 0.431 0.000 2.253 243 M HA 0.420 4.899 4.480 -0.001 0.000 0.314 243 M C -1.863 174.397 176.300 -0.067 0.000 1.019 243 M CA -1.010 54.419 55.300 0.214 0.000 0.932 243 M CB 1.596 34.254 32.600 0.098 0.000 1.606 243 M HN -0.138 nan 8.290 nan 0.000 0.430 244 L N 6.316 127.263 121.223 -0.460 0.000 2.366 244 L HA 0.543 4.882 4.340 -0.001 0.000 0.266 244 L C -2.052 174.705 176.870 -0.189 0.000 1.010 244 L CA -0.103 54.365 54.840 -0.620 0.000 0.879 244 L CB 0.559 41.753 42.059 -1.443 0.000 1.228 244 L HN 0.752 nan 8.230 nan 0.000 0.439 245 F N 5.586 125.435 119.950 -0.168 0.000 2.444 245 F HA 0.565 5.092 4.527 -0.001 0.000 0.360 245 F C -0.745 174.988 175.800 -0.113 0.000 1.106 245 F CA -0.083 57.876 58.000 -0.068 0.000 1.170 245 F CB 0.442 39.410 39.000 -0.052 0.000 1.113 245 F HN 0.360 nan 8.300 nan 0.000 0.521 246 L N 5.901 126.976 121.223 -0.246 0.000 2.333 246 L HA 0.501 4.841 4.340 -0.001 0.000 0.263 246 L C -1.168 175.469 176.870 -0.389 0.000 1.014 246 L CA -1.006 53.715 54.840 -0.199 0.000 0.820 246 L CB 2.133 44.044 42.059 -0.247 0.000 1.352 246 L HN 0.406 nan 8.230 nan 0.000 0.421 247 F N -0.023 119.887 119.950 -0.067 0.000 2.443 247 F HA 0.215 4.741 4.527 -0.001 0.000 0.335 247 F C 0.771 176.504 175.800 -0.112 0.000 1.104 247 F CA -0.301 57.694 58.000 -0.008 0.000 1.013 247 F CB 1.250 40.298 39.000 0.079 0.000 1.136 247 F HN 0.389 nan 8.300 nan 0.000 0.470 248 Y N 1.810 122.164 120.300 0.090 0.000 2.165 248 Y HA -0.262 4.287 4.550 -0.001 0.000 0.286 248 Y C 1.912 177.898 175.900 0.144 0.000 1.155 248 Y CA 2.038 60.189 58.100 0.086 0.000 1.164 248 Y CB -0.052 38.515 38.460 0.179 0.000 0.978 248 Y HN 0.621 nan 8.280 nan 0.000 0.513 249 E N 0.414 120.715 120.200 0.168 0.000 2.160 249 E HA -0.206 4.143 4.350 -0.001 0.000 0.195 249 E C 1.760 178.346 176.600 -0.025 0.000 0.991 249 E CA 1.615 58.049 56.400 0.056 0.000 0.810 249 E CB -0.363 29.430 29.700 0.154 0.000 0.742 249 E HN 0.564 nan 8.360 nan 0.000 0.466 250 D N -0.667 119.733 120.400 -0.001 0.000 2.219 250 D HA -0.128 4.511 4.640 -0.001 0.000 0.205 250 D C 1.550 177.859 176.300 0.015 0.000 0.970 250 D CA 0.738 54.738 54.000 0.000 0.000 0.851 250 D CB -0.200 40.616 40.800 0.026 0.000 0.943 250 D HN 0.406 nan 8.370 nan 0.000 0.488 251 Y N 0.595 120.835 120.300 -0.101 0.000 2.274 251 Y HA -0.106 4.444 4.550 -0.001 0.000 0.290 251 Y C 2.400 178.209 175.900 -0.152 0.000 1.145 251 Y CA 0.223 58.240 58.100 -0.137 0.000 1.203 251 Y CB 0.138 38.460 38.460 -0.230 0.000 0.984 251 Y HN -0.055 nan 8.280 nan 0.000 0.533 252 L N -0.396 120.803 121.223 -0.041 0.000 2.102 252 L HA -0.142 4.197 4.340 -0.001 0.000 0.202 252 L C 2.170 179.036 176.870 -0.008 0.000 1.076 252 L CA 1.114 55.921 54.840 -0.054 0.000 0.761 252 L CB -0.392 41.608 42.059 -0.099 0.000 0.921 252 L HN 0.052 nan 8.230 nan 0.000 0.444 253 K N -0.544 119.857 120.400 0.002 0.000 2.155 253 K HA -0.105 4.214 4.320 -0.001 0.000 0.203 253 K C 0.024 176.642 176.600 0.029 0.000 1.052 253 K CA 0.978 57.274 56.287 0.015 0.000 0.948 253 K CB 0.088 32.599 32.500 0.017 0.000 0.728 253 K HN 0.089 nan 8.250 nan 0.000 0.448 254 D N -0.088 120.340 120.400 0.047 0.000 2.934 254 D HA 0.028 4.667 4.640 -0.001 0.000 0.249 254 D C 0.233 176.587 176.300 0.091 0.000 1.293 254 D CA -0.208 53.828 54.000 0.059 0.000 0.812 254 D CB 0.272 41.105 40.800 0.056 0.000 1.439 254 D HN -0.172 nan 8.370 nan 0.000 0.555 255 L N 3.338 124.613 121.223 0.087 0.000 1.990 255 L HA 0.101 4.440 4.340 -0.001 0.000 0.213 255 L C -0.979 175.952 176.870 0.103 0.000 1.072 255 L CA 2.272 57.176 54.840 0.106 0.000 0.755 255 L CB -1.019 41.062 42.059 0.037 0.000 0.889 255 L HN 0.257 nan 8.230 nan 0.000 0.432 256 P HA -0.148 nan 4.420 nan 0.000 0.215 256 P C 1.609 178.962 177.300 0.088 0.000 1.157 256 P CA 1.973 65.118 63.100 0.075 0.000 0.874 256 P CB -0.436 31.299 31.700 0.059 0.000 0.790 257 G N -1.066 107.786 108.800 0.086 0.000 2.422 257 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 257 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 257 G C 1.647 176.612 174.900 0.109 0.000 1.146 257 G CA 0.986 46.139 45.100 0.088 0.000 0.769 257 G HN 0.216 nan 8.290 nan 0.000 0.547 258 S N 0.370 116.155 115.700 0.141 0.000 2.387 258 S HA 0.022 4.491 4.470 -0.001 0.000 0.226 258 S C 2.255 176.971 174.600 0.194 0.000 1.026 258 S CA 0.584 58.891 58.200 0.177 0.000 0.972 258 S CB -0.160 63.212 63.200 0.287 0.000 0.814 258 S HN 0.379 nan 8.310 nan 0.000 0.477 259 I N 1.851 122.526 120.570 0.175 0.000 2.226 259 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 259 I C 2.713 178.909 176.117 0.131 0.000 1.100 259 I CA 1.115 62.503 61.300 0.147 0.000 1.374 259 I CB -0.508 37.558 38.000 0.110 0.000 1.057 259 I HN 0.267 nan 8.210 nan 0.000 0.413 260 A N 1.012 123.901 122.820 0.115 0.000 1.883 260 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 260 A C 2.392 180.048 177.584 0.119 0.000 1.186 260 A CA 1.628 53.727 52.037 0.104 0.000 0.624 260 A CB -0.612 18.441 19.000 0.088 0.000 0.822 260 A HN 0.330 nan 8.150 nan 0.000 0.444 261 R N -0.579 119.996 120.500 0.124 0.000 2.081 261 R HA -0.072 4.267 4.340 -0.001 0.000 0.235 261 R C 2.010 178.416 176.300 0.177 0.000 1.131 261 R CA 1.628 57.809 56.100 0.135 0.000 0.960 261 R CB -0.530 29.835 30.300 0.109 0.000 0.856 261 R HN 0.590 nan 8.270 nan 0.000 0.436 262 I N 0.572 121.249 120.570 0.178 0.000 2.202 262 I HA -0.235 3.934 4.170 -0.001 0.000 0.242 262 I C 2.672 178.936 176.117 0.246 0.000 1.091 262 I CA 1.157 62.592 61.300 0.226 0.000 1.368 262 I CB -0.471 37.656 38.000 0.213 0.000 1.058 262 I HN 0.180 nan 8.210 nan 0.000 0.410 263 A N 0.759 123.684 122.820 0.175 0.000 1.883 263 A HA -0.284 4.035 4.320 -0.001 0.000 0.217 263 A C 1.903 179.563 177.584 0.127 0.000 1.186 263 A CA 2.480 54.596 52.037 0.132 0.000 0.624 263 A CB -0.838 18.222 19.000 0.099 0.000 0.822 263 A HN 0.363 nan 8.150 nan 0.000 0.444 264 D N -1.445 119.039 120.400 0.139 0.000 2.117 264 D HA -0.125 4.515 4.640 -0.001 0.000 0.197 264 D C 1.552 177.940 176.300 0.146 0.000 0.987 264 D CA 1.387 55.460 54.000 0.121 0.000 0.829 264 D CB -0.315 40.558 40.800 0.122 0.000 0.961 264 D HN 0.443 nan 8.370 nan 0.000 0.460 265 F N 0.750 120.736 119.950 0.059 0.000 2.202 265 F HA -0.077 4.449 4.527 -0.001 0.000 0.301 265 F C 1.493 177.323 175.800 0.051 0.000 1.082 265 F CA 1.144 59.180 58.000 0.060 0.000 1.313 265 F CB -0.037 39.010 39.000 0.079 0.000 1.024 265 F HN -0.050 nan 8.300 nan 0.000 0.495 266 L N -0.300 120.939 121.223 0.026 0.000 2.592 266 L HA 0.263 4.602 4.340 -0.001 0.000 0.227 266 L C 1.361 178.185 176.870 -0.077 0.000 1.127 266 L CA 0.485 55.283 54.840 -0.071 0.000 0.884 266 L CB -0.851 41.243 42.059 0.058 0.000 1.065 266 L HN 0.337 nan 8.230 nan 0.000 0.457 267 G N 0.877 109.645 108.800 -0.053 0.000 2.248 267 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.263 267 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.263 267 G C -0.129 174.761 174.900 -0.016 0.000 1.082 267 G CA -0.150 44.925 45.100 -0.042 0.000 0.863 267 G HN 0.226 nan 8.290 nan 0.000 0.495 268 K N -0.365 120.040 120.400 0.009 0.000 2.464 268 K HA 0.527 4.846 4.320 -0.001 0.000 0.253 268 K C -0.669 175.949 176.600 0.029 0.000 0.933 268 K CA -1.002 55.293 56.287 0.014 0.000 0.801 268 K CB 2.116 34.626 32.500 0.016 0.000 1.271 268 K HN 0.013 nan 8.250 nan 0.000 0.430 269 K N 3.335 123.750 120.400 0.024 0.000 2.367 269 K HA 0.452 4.772 4.320 -0.001 0.000 0.263 269 K C -0.296 176.324 176.600 0.033 0.000 1.000 269 K CA -0.469 55.837 56.287 0.031 0.000 0.891 269 K CB 0.751 33.266 32.500 0.025 0.000 1.117 269 K HN 0.543 nan 8.250 nan 0.000 0.443 270 L N 1.600 122.848 121.223 0.043 0.000 2.360 270 L HA 0.403 4.742 4.340 -0.001 0.000 0.271 270 L C 0.924 177.821 176.870 0.045 0.000 1.057 270 L CA -0.839 54.029 54.840 0.046 0.000 0.803 270 L CB 1.517 43.610 42.059 0.057 0.000 1.207 270 L HN 0.563 nan 8.230 nan 0.000 0.445 271 S N -0.426 115.301 115.700 0.045 0.000 2.586 271 S HA 0.117 4.587 4.470 -0.001 0.000 0.274 271 S C 0.816 175.444 174.600 0.046 0.000 1.281 271 S CA -0.625 57.600 58.200 0.041 0.000 1.035 271 S CB 1.610 64.833 63.200 0.037 0.000 0.962 271 S HN 0.670 nan 8.310 nan 0.000 0.512 272 E N 1.245 121.469 120.200 0.041 0.000 2.187 272 E HA -0.219 4.130 4.350 -0.001 0.000 0.199 272 E C 1.391 178.018 176.600 0.044 0.000 1.004 272 E CA 1.738 58.163 56.400 0.042 0.000 0.813 272 E CB -0.144 29.577 29.700 0.035 0.000 0.736 272 E HN 0.810 nan 8.360 nan 0.000 0.468 273 E N 0.201 120.426 120.200 0.042 0.000 2.072 273 E HA -0.126 4.223 4.350 -0.001 0.000 0.190 273 E C 2.168 178.802 176.600 0.057 0.000 0.982 273 E CA 0.925 57.349 56.400 0.041 0.000 0.803 273 E CB -0.230 29.490 29.700 0.033 0.000 0.755 273 E HN 0.332 nan 8.360 nan 0.000 0.453 274 Q N 0.025 119.866 119.800 0.068 0.000 2.084 274 Q HA -0.092 4.248 4.340 -0.001 0.000 0.202 274 Q C 2.235 178.301 176.000 0.111 0.000 0.978 274 Q CA 1.072 56.934 55.803 0.097 0.000 0.844 274 Q CB -0.159 28.630 28.738 0.086 0.000 0.898 274 Q HN 0.328 nan 8.270 nan 0.000 0.426 275 I N 0.577 121.199 120.570 0.087 0.000 2.315 275 I HA -0.268 3.902 4.170 -0.001 0.000 0.248 275 I C 2.434 178.603 176.117 0.088 0.000 1.117 275 I CA 0.840 62.193 61.300 0.088 0.000 1.404 275 I CB -0.198 37.847 38.000 0.074 0.000 1.071 275 I HN 0.245 nan 8.210 nan 0.000 0.419 276 Q N 0.413 120.256 119.800 0.072 0.000 2.084 276 Q HA -0.211 4.129 4.340 -0.001 0.000 0.202 276 Q C 2.262 178.303 176.000 0.067 0.000 0.978 276 Q CA 1.436 57.275 55.803 0.059 0.000 0.844 276 Q CB -0.445 28.318 28.738 0.042 0.000 0.898 276 Q HN 0.450 nan 8.270 nan 0.000 0.426 277 R N 0.223 120.769 120.500 0.077 0.000 2.096 277 R HA -0.076 4.264 4.340 -0.001 0.000 0.235 277 R C 2.375 178.775 176.300 0.165 0.000 1.127 277 R CA 0.816 56.954 56.100 0.062 0.000 0.968 277 R CB -0.142 30.188 30.300 0.050 0.000 0.861 277 R HN 0.213 nan 8.270 nan 0.000 0.440 278 L N 0.321 121.689 121.223 0.241 0.000 2.027 278 L HA -0.164 4.176 4.340 -0.001 0.000 0.206 278 L C 2.667 179.654 176.870 0.196 0.000 1.074 278 L CA 1.629 56.642 54.840 0.289 0.000 0.745 278 L CB -0.482 41.693 42.059 0.192 0.000 0.898 278 L HN 0.368 nan 8.230 nan 0.000 0.433 279 S N -0.392 115.376 115.700 0.112 0.000 2.370 279 S HA -0.235 4.235 4.470 -0.001 0.000 0.226 279 S C 1.664 176.296 174.600 0.052 0.000 1.033 279 S CA 1.374 59.608 58.200 0.055 0.000 1.011 279 S CB -0.499 62.729 63.200 0.045 0.000 0.852 279 S HN 0.481 nan 8.310 nan 0.000 0.457 280 E N 0.560 120.803 120.200 0.072 0.000 2.077 280 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 280 E C 2.059 178.708 176.600 0.082 0.000 0.989 280 E CA 1.389 57.822 56.400 0.055 0.000 0.800 280 E CB -0.370 29.352 29.700 0.036 0.000 0.746 280 E HN 0.780 nan 8.360 nan 0.000 0.452 281 H N 0.391 119.487 119.070 0.045 0.000 2.456 281 H HA -0.038 4.518 4.556 -0.001 0.000 0.296 281 H C 1.414 176.779 175.328 0.061 0.000 1.079 281 H CA 0.936 57.043 56.048 0.099 0.000 1.322 281 H CB 0.151 30.079 29.762 0.277 0.000 1.388 281 H HN 0.036 nan 8.280 nan 0.000 0.538 282 L N 1.226 122.403 121.223 -0.076 0.000 2.629 282 L HA 0.034 4.374 4.340 -0.001 0.000 0.230 282 L C 0.539 177.294 176.870 -0.192 0.000 1.151 282 L CA 0.193 54.839 54.840 -0.324 0.000 0.924 282 L CB -1.411 40.437 42.059 -0.352 0.000 1.137 282 L HN 0.429 nan 8.230 nan 0.000 0.457 283 N N 0.187 118.851 118.700 -0.059 0.000 2.411 283 N HA -0.179 4.561 4.740 -0.001 0.000 0.261 283 N C 1.170 176.725 175.510 0.075 0.000 1.248 283 N CA 0.048 53.111 53.050 0.022 0.000 0.885 283 N CB 0.697 39.201 38.487 0.028 0.000 1.062 283 N HN 0.034 nan 8.380 nan 0.000 0.471 284 F N 4.248 124.202 119.950 0.007 0.000 2.063 284 F HA -0.244 4.283 4.527 -0.001 0.000 0.298 284 F C 2.100 177.943 175.800 0.073 0.000 1.109 284 F CA 1.747 59.784 58.000 0.062 0.000 1.212 284 F CB 0.042 39.071 39.000 0.048 0.000 0.973 284 F HN 0.593 nan 8.300 nan 0.000 0.480 285 E N 0.400 120.621 120.200 0.035 0.000 2.051 285 E HA -0.257 4.092 4.350 -0.001 0.000 0.192 285 E C 2.272 178.797 176.600 -0.125 0.000 0.991 285 E CA 1.419 57.774 56.400 -0.074 0.000 0.799 285 E CB -0.536 29.182 29.700 0.029 0.000 0.748 285 E HN 0.457 nan 8.360 nan 0.000 0.449 286 K N -0.405 119.962 120.400 -0.056 0.000 2.057 286 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 286 K C 2.142 178.700 176.600 -0.070 0.000 1.049 286 K CA 0.981 57.236 56.287 -0.054 0.000 0.931 286 K CB -0.236 32.250 32.500 -0.023 0.000 0.714 286 K HN -0.016 nan 8.250 nan 0.000 0.440 287 F N 2.047 121.838 119.950 -0.265 0.000 2.146 287 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 287 F C 2.195 177.807 175.800 -0.313 0.000 1.096 287 F CA 1.583 59.408 58.000 -0.293 0.000 1.275 287 F CB -0.214 38.628 39.000 -0.263 0.000 1.008 287 F HN -0.048 nan 8.300 nan 0.000 0.480 288 K N -0.152 120.020 120.400 -0.379 0.000 2.281 288 K HA -0.174 4.145 4.320 -0.001 0.000 0.203 288 K C 1.137 177.548 176.600 -0.315 0.000 1.046 288 K CA 1.592 57.598 56.287 -0.468 0.000 0.938 288 K CB -0.234 31.845 32.500 -0.702 0.000 0.737 288 K HN 0.253 nan 8.250 nan 0.000 0.458 289 N N 1.047 119.595 118.700 -0.253 0.000 2.230 289 N HA -0.051 4.688 4.740 -0.001 0.000 0.202 289 N C -0.485 174.920 175.510 -0.175 0.000 1.119 289 N CA -0.013 52.929 53.050 -0.179 0.000 0.851 289 N CB 0.193 38.603 38.487 -0.128 0.000 0.990 289 N HN 0.159 nan 8.380 nan 0.000 0.497 290 N N 1.012 119.560 118.700 -0.253 0.000 2.402 290 N HA 0.057 4.797 4.740 -0.001 0.000 0.252 290 N C 1.240 176.606 175.510 -0.239 0.000 1.118 290 N CA -0.005 52.897 53.050 -0.246 0.000 0.945 290 N CB 0.964 39.239 38.487 -0.353 0.000 1.147 290 N HN 0.115 nan 8.380 nan 0.000 0.495 291 G N 2.786 111.496 108.800 -0.149 0.000 2.479 291 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.220 291 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.220 291 G C 1.233 176.087 174.900 -0.077 0.000 1.115 291 G CA 0.896 45.936 45.100 -0.101 0.000 0.757 291 G HN 0.676 nan 8.290 nan 0.000 0.560 292 A N 0.029 122.765 122.820 -0.140 0.000 2.119 292 A HA 0.279 4.598 4.320 -0.001 0.000 0.217 292 A C 2.262 179.758 177.584 -0.148 0.000 1.153 292 A CA 1.910 53.877 52.037 -0.117 0.000 0.692 292 A CB -0.103 18.792 19.000 -0.174 0.000 0.799 292 A HN 0.979 nan 8.150 nan 0.000 0.458 293 V N -3.090 116.638 119.914 -0.310 0.000 3.451 293 V HA 0.120 4.239 4.120 -0.001 0.000 0.288 293 V C 0.917 176.721 176.094 -0.483 0.000 1.502 293 V CA 0.695 62.733 62.300 -0.437 0.000 1.026 293 V CB -0.619 30.800 31.823 -0.673 0.000 0.840 293 V HN 0.502 nan 8.190 nan 0.000 0.437 294 N N 0.533 118.989 118.700 -0.407 0.000 2.398 294 N HA 0.127 4.866 4.740 -0.001 0.000 0.188 294 N C 0.957 176.262 175.510 -0.342 0.000 1.122 294 N CA 0.493 53.355 53.050 -0.313 0.000 0.866 294 N CB -0.399 37.963 38.487 -0.208 0.000 0.970 294 N HN 0.482 nan 8.380 nan 0.000 0.462 295 M N -0.541 118.753 119.600 -0.511 0.000 2.333 295 M HA -0.195 4.285 4.480 -0.001 0.000 0.199 295 M C 0.096 176.197 176.300 -0.332 0.000 0.376 295 M CA 0.518 55.371 55.300 -0.744 0.000 0.440 295 M CB -0.699 31.009 32.600 -1.486 0.000 1.506 295 M HN 0.146 nan 8.290 nan 0.000 0.889 296 E N 0.969 121.094 120.200 -0.124 0.000 2.347 296 E HA -0.118 4.232 4.350 -0.001 0.000 0.196 296 E C 1.492 178.124 176.600 0.053 0.000 1.008 296 E CA 1.410 57.825 56.400 0.025 0.000 0.852 296 E CB -0.082 29.641 29.700 0.038 0.000 0.783 296 E HN 0.775 nan 8.360 nan 0.000 0.505 297 D N -0.326 120.079 120.400 0.009 0.000 2.309 297 D HA -0.209 4.431 4.640 -0.001 0.000 0.212 297 D C 1.300 177.716 176.300 0.194 0.000 0.968 297 D CA 0.604 54.650 54.000 0.077 0.000 0.882 297 D CB -0.402 40.424 40.800 0.043 0.000 0.918 297 D HN 0.188 nan 8.370 nan 0.000 0.503 298 Y N 1.328 121.615 120.300 -0.021 0.000 2.352 298 Y HA 0.001 4.551 4.550 -0.001 0.000 0.292 298 Y C 2.646 178.583 175.900 0.063 0.000 1.136 298 Y CA 0.093 58.209 58.100 0.028 0.000 1.227 298 Y CB -0.639 37.875 38.460 0.091 0.000 0.991 298 Y HN -0.000 nan 8.280 nan 0.000 0.545 299 R N 0.660 121.291 120.500 0.219 0.000 2.115 299 R HA -0.134 4.206 4.340 -0.001 0.000 0.226 299 R C 1.738 178.097 176.300 0.099 0.000 1.100 299 R CA 1.438 57.620 56.100 0.137 0.000 0.980 299 R CB 0.018 30.377 30.300 0.098 0.000 0.875 299 R HN 0.403 nan 8.270 nan 0.000 0.445 300 E N 0.149 120.406 120.200 0.095 0.000 2.204 300 E HA -0.150 4.200 4.350 -0.001 0.000 0.194 300 E C 1.914 178.549 176.600 0.058 0.000 0.989 300 E CA 0.975 57.415 56.400 0.067 0.000 0.824 300 E CB 0.000 29.739 29.700 0.064 0.000 0.756 300 E HN 0.417 nan 8.360 nan 0.000 0.477 301 I N 0.049 120.664 120.570 0.074 0.000 2.439 301 I HA -0.088 4.082 4.170 -0.001 0.000 0.251 301 I C 1.513 177.652 176.117 0.038 0.000 1.139 301 I CA 1.044 62.377 61.300 0.054 0.000 1.438 301 I CB -0.083 37.943 38.000 0.042 0.000 1.085 301 I HN 0.323 nan 8.210 nan 0.000 0.427 302 G N 1.491 110.324 108.800 0.055 0.000 2.143 302 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.175 302 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.175 302 G C 0.627 175.563 174.900 0.060 0.000 1.004 302 G CA 0.154 45.273 45.100 0.033 0.000 0.671 302 G HN 0.530 nan 8.290 nan 0.000 0.512 303 I N -1.863 118.784 120.570 0.127 0.000 3.974 303 I HA 0.614 4.783 4.170 -0.001 0.000 0.334 303 I C 0.253 176.553 176.117 0.304 0.000 1.437 303 I CA -0.543 60.878 61.300 0.202 0.000 1.113 303 I CB 0.188 38.302 38.000 0.190 0.000 1.063 303 I HN 0.012 nan 8.210 nan 0.000 0.400 304 L N 2.191 123.557 121.223 0.239 0.000 2.334 304 L HA 0.799 5.139 4.340 -0.001 0.000 0.276 304 L C 0.455 177.349 176.870 0.041 0.000 1.014 304 L CA -0.871 54.027 54.840 0.097 0.000 0.815 304 L CB 1.820 43.910 42.059 0.051 0.000 1.268 304 L HN 0.179 nan 8.230 nan 0.000 0.428 305 A N 1.648 124.274 122.820 -0.324 0.000 2.371 305 A HA 0.246 4.566 4.320 -0.001 0.000 0.257 305 A C -0.306 177.158 177.584 -0.200 0.000 1.089 305 A CA -0.570 51.258 52.037 -0.349 0.000 0.794 305 A CB 0.146 18.672 19.000 -0.790 0.000 1.029 305 A HN 0.703 nan 8.150 nan 0.000 0.488 306 D N 0.827 121.176 120.400 -0.085 0.000 2.472 306 D HA 0.313 4.953 4.640 -0.001 0.000 0.237 306 D C 1.301 177.536 176.300 -0.107 0.000 1.141 306 D CA 2.031 55.990 54.000 -0.068 0.000 0.875 306 D CB 0.483 41.278 40.800 -0.007 0.000 1.192 306 D HN 1.129 nan 8.370 nan 0.000 0.450 307 G N 1.765 110.508 108.800 -0.095 0.000 2.273 307 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.280 307 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.280 307 G C -0.038 174.794 174.900 -0.113 0.000 1.047 307 G CA 0.214 45.293 45.100 -0.034 0.000 0.869 307 G HN 0.485 nan 8.290 nan 0.000 0.502 308 E N -0.779 119.181 120.200 -0.401 0.000 2.331 308 E HA 0.615 4.964 4.350 -0.001 0.000 0.275 308 E C -0.702 175.467 176.600 -0.718 0.000 0.895 308 E CA -0.610 55.578 56.400 -0.354 0.000 0.753 308 E CB 1.825 31.330 29.700 -0.325 0.000 1.216 308 E HN 0.508 nan 8.360 nan 0.000 0.434 309 H N 0.213 119.225 119.070 -0.097 0.000 2.980 309 H HA 0.313 4.869 4.556 -0.001 0.000 0.367 309 H C 0.269 175.569 175.328 -0.047 0.000 1.206 309 H CA -0.624 55.398 56.048 -0.043 0.000 1.126 309 H CB 0.898 30.666 29.762 0.011 0.000 1.838 309 H HN 0.355 nan 8.280 nan 0.000 0.552 310 F N 0.249 120.250 119.950 0.085 0.000 2.146 310 F HA 0.043 4.570 4.527 -0.001 0.000 0.298 310 F C 0.817 176.672 175.800 0.092 0.000 1.096 310 F CA 1.108 59.152 58.000 0.072 0.000 1.275 310 F CB 0.132 39.134 39.000 0.004 0.000 1.008 310 F HN 0.287 nan 8.300 nan 0.000 0.480 311 I N 0.514 121.243 120.570 0.264 0.000 2.287 311 I HA 0.171 4.341 4.170 -0.001 0.000 0.290 311 I C 0.923 177.185 176.117 0.242 0.000 1.069 311 I CA -0.105 61.314 61.300 0.197 0.000 1.237 311 I CB 1.212 39.193 38.000 -0.032 0.000 1.418 311 I HN 0.042 nan 8.210 nan 0.000 0.481 312 R N 4.525 125.231 120.500 0.344 0.000 1.909 312 R HA 0.190 4.529 4.340 -0.001 0.000 0.181 312 R C 1.705 178.243 176.300 0.396 0.000 1.604 312 R CA 0.332 56.599 56.100 0.278 0.000 1.298 312 R CB 0.276 30.623 30.300 0.079 0.000 0.937 312 R HN 0.353 nan 8.270 nan 0.000 0.490 313 K N -0.885 119.590 120.400 0.126 0.000 2.313 313 K HA 0.134 4.453 4.320 -0.001 0.000 0.197 313 K C 0.299 176.427 176.600 -0.786 0.000 1.061 313 K CA 0.861 57.051 56.287 -0.161 0.000 0.980 313 K CB 0.908 33.337 32.500 -0.118 0.000 0.888 313 K HN 0.641 nan 8.250 nan 0.000 0.502 314 G N 3.286 111.755 108.800 -0.551 0.000 2.273 314 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.280 314 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.280 314 G C -0.132 174.594 174.900 -0.290 0.000 1.047 314 G CA 0.656 45.417 45.100 -0.565 0.000 0.869 314 G HN 0.096 nan 8.290 nan 0.000 0.502 315 K N -0.781 119.553 120.400 -0.109 0.000 2.352 315 K HA 0.888 5.207 4.320 -0.001 0.000 0.240 315 K C 0.028 176.704 176.600 0.127 0.000 1.017 315 K CA -0.188 56.085 56.287 -0.023 0.000 0.851 315 K CB 2.139 34.593 32.500 -0.077 0.000 1.261 315 K HN 0.753 nan 8.250 nan 0.000 0.451 316 A N -0.688 122.203 122.820 0.118 0.000 2.350 316 A HA 0.642 4.962 4.320 -0.001 0.000 0.324 316 A C 0.696 178.342 177.584 0.104 0.000 1.118 316 A CA 0.180 52.323 52.037 0.177 0.000 0.783 316 A CB 0.953 20.063 19.000 0.182 0.000 1.236 316 A HN 0.818 nan 8.150 nan 0.000 0.457 317 G N -0.127 108.770 108.800 0.161 0.000 2.199 317 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.254 317 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.254 317 G C 1.057 175.824 174.900 -0.221 0.000 0.982 317 G CA 0.491 45.612 45.100 0.035 0.000 0.632 317 G HN 1.115 nan 8.290 nan 0.000 0.529 318 C N 2.271 121.537 119.300 -0.056 0.000 2.460 318 C HA 0.053 4.512 4.460 -0.001 0.000 0.291 318 C C 2.530 177.524 174.990 0.006 0.000 1.493 318 C CA 0.975 59.957 59.018 -0.059 0.000 1.748 318 C CB -1.927 25.834 27.740 0.035 0.000 1.656 318 C HN 0.789 nan 8.230 nan 0.000 0.576 319 W N 0.978 122.281 121.300 0.006 0.000 2.465 319 W HA -0.025 4.634 4.660 -0.001 0.000 0.268 319 W C 1.780 178.349 176.519 0.084 0.000 1.242 319 W CA 0.143 57.505 57.345 0.027 0.000 1.248 319 W CB -1.120 28.204 29.460 -0.226 0.000 1.118 319 W HN 0.344 nan 8.180 nan 0.000 0.587 320 R N 0.903 120.810 120.500 -0.989 0.000 2.237 320 R HA -0.103 4.237 4.340 -0.001 0.000 0.219 320 R C 0.730 176.855 176.300 -0.293 0.000 1.080 320 R CA 1.621 57.186 56.100 -0.891 0.000 0.995 320 R CB -0.358 29.341 30.300 -1.001 0.000 0.875 320 R HN 0.132 nan 8.270 nan 0.000 0.462 321 D N -1.230 119.065 120.400 -0.173 0.000 2.340 321 D HA -0.032 4.607 4.640 -0.001 0.000 0.220 321 D C 0.395 176.532 176.300 -0.272 0.000 1.039 321 D CA 0.711 54.585 54.000 -0.209 0.000 0.866 321 D CB 0.285 40.925 40.800 -0.266 0.000 0.913 321 D HN 0.234 nan 8.370 nan 0.000 0.523 322 Y N -1.656 118.627 120.300 -0.027 0.000 2.423 322 Y HA 0.284 4.833 4.550 -0.001 0.000 0.257 322 Y C -0.075 175.853 175.900 0.047 0.000 1.087 322 Y CA -0.417 57.626 58.100 -0.094 0.000 1.258 322 Y CB 0.485 38.642 38.460 -0.506 0.000 1.237 322 Y HN -0.203 nan 8.280 nan 0.000 0.517 323 F N 2.328 122.357 119.950 0.132 0.000 2.410 323 F HA 0.306 4.833 4.527 -0.001 0.000 0.349 323 F C 0.277 176.095 175.800 0.030 0.000 1.117 323 F CA -1.967 56.092 58.000 0.098 0.000 1.104 323 F CB 0.514 39.620 39.000 0.176 0.000 1.122 323 F HN 0.015 nan 8.300 nan 0.000 0.483 324 D N 1.685 122.160 120.400 0.126 0.000 2.387 324 D HA 0.111 4.750 4.640 -0.001 0.000 0.251 324 D C 1.034 177.392 176.300 0.097 0.000 1.141 324 D CA -0.511 53.534 54.000 0.075 0.000 0.987 324 D CB 0.517 41.334 40.800 0.027 0.000 1.116 324 D HN 0.475 nan 8.370 nan 0.000 0.491 325 E N 0.755 120.993 120.200 0.064 0.000 2.086 325 E HA -0.385 3.965 4.350 -0.001 0.000 0.205 325 E C 1.514 178.159 176.600 0.074 0.000 1.027 325 E CA 1.897 58.335 56.400 0.064 0.000 0.830 325 E CB -0.671 29.053 29.700 0.039 0.000 0.751 325 E HN 0.855 nan 8.360 nan 0.000 0.456 326 E N 0.842 121.078 120.200 0.060 0.000 2.031 326 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 326 E C 2.367 179.016 176.600 0.082 0.000 0.994 326 E CA 1.368 57.805 56.400 0.062 0.000 0.800 326 E CB -0.159 29.569 29.700 0.047 0.000 0.752 326 E HN 0.247 nan 8.360 nan 0.000 0.447 327 M N 0.457 120.099 119.600 0.071 0.000 2.106 327 M HA -0.167 4.313 4.480 -0.001 0.000 0.259 327 M C 2.400 178.803 176.300 0.171 0.000 1.068 327 M CA 2.047 57.379 55.300 0.052 0.000 1.100 327 M CB -0.315 32.192 32.600 -0.155 0.000 1.351 327 M HN 0.160 nan 8.290 nan 0.000 0.404 328 T N 0.469 115.158 114.554 0.224 0.000 2.684 328 T HA -0.152 4.197 4.350 -0.001 0.000 0.267 328 T C 1.780 176.538 174.700 0.097 0.000 1.036 328 T CA 1.359 63.574 62.100 0.192 0.000 1.148 328 T CB -0.165 68.835 68.868 0.219 0.000 0.863 328 T HN 0.397 nan 8.240 nan 0.000 0.436 329 K N 0.781 121.241 120.400 0.101 0.000 2.057 329 K HA -0.086 4.234 4.320 -0.001 0.000 0.206 329 K C 2.552 179.215 176.600 0.105 0.000 1.050 329 K CA 1.003 57.342 56.287 0.085 0.000 0.935 329 K CB -0.170 32.374 32.500 0.074 0.000 0.715 329 K HN 0.380 nan 8.250 nan 0.000 0.439 330 Q N 0.684 120.559 119.800 0.125 0.000 2.170 330 Q HA -0.162 4.178 4.340 -0.001 0.000 0.203 330 Q C 1.889 178.035 176.000 0.244 0.000 0.976 330 Q CA 1.518 57.416 55.803 0.157 0.000 0.858 330 Q CB -0.043 28.784 28.738 0.148 0.000 0.907 330 Q HN 0.329 nan 8.270 nan 0.000 0.433 331 A N 0.408 123.374 122.820 0.243 0.000 1.970 331 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 331 A C 1.837 179.558 177.584 0.228 0.000 1.170 331 A CA 1.253 53.488 52.037 0.329 0.000 0.645 331 A CB -0.449 18.487 19.000 -0.108 0.000 0.816 331 A HN 0.581 nan 8.150 nan 0.000 0.447 332 E N 0.097 120.350 120.200 0.089 0.000 2.047 332 E HA -0.222 4.128 4.350 -0.001 0.000 0.191 332 E C 2.070 178.724 176.600 0.089 0.000 0.987 332 E CA 1.465 57.893 56.400 0.047 0.000 0.799 332 E CB -0.138 29.581 29.700 0.032 0.000 0.752 332 E HN 0.581 nan 8.360 nan 0.000 0.449 333 K N -0.222 120.255 120.400 0.128 0.000 2.032 333 K HA -0.215 4.104 4.320 -0.001 0.000 0.209 333 K C 2.000 178.703 176.600 0.171 0.000 1.048 333 K CA 1.635 57.996 56.287 0.124 0.000 0.927 333 K CB -0.395 32.184 32.500 0.133 0.000 0.712 333 K HN 0.246 nan 8.250 nan 0.000 0.441 334 W N 1.707 123.046 121.300 0.066 0.000 2.333 334 W HA -0.168 4.492 4.660 -0.001 0.000 0.316 334 W C 1.622 178.154 176.519 0.022 0.000 1.215 334 W CA 1.633 59.034 57.345 0.094 0.000 1.278 334 W CB -0.414 29.175 29.460 0.216 0.000 1.154 334 W HN 0.033 nan 8.180 nan 0.000 0.486 335 I N 0.530 121.089 120.570 -0.018 0.000 2.226 335 I HA -0.320 3.849 4.170 -0.001 0.000 0.245 335 I C 2.410 178.316 176.117 -0.351 0.000 1.100 335 I CA 1.692 62.810 61.300 -0.303 0.000 1.374 335 I CB -0.748 37.217 38.000 -0.057 0.000 1.057 335 I HN -0.098 nan 8.210 nan 0.000 0.413 336 K N 1.315 121.620 120.400 -0.158 0.000 2.020 336 K HA -0.242 4.078 4.320 -0.001 0.000 0.212 336 K C 1.674 178.165 176.600 -0.182 0.000 1.050 336 K CA 2.023 58.234 56.287 -0.127 0.000 0.929 336 K CB -0.279 32.193 32.500 -0.046 0.000 0.714 336 K HN 0.215 nan 8.250 nan 0.000 0.443 337 D N -0.312 119.982 120.400 -0.177 0.000 2.117 337 D HA -0.122 4.518 4.640 -0.001 0.000 0.197 337 D C 1.422 177.540 176.300 -0.303 0.000 0.987 337 D CA 1.315 55.209 54.000 -0.176 0.000 0.829 337 D CB -0.398 40.351 40.800 -0.086 0.000 0.961 337 D HN 0.339 nan 8.370 nan 0.000 0.460 338 N N -0.470 117.884 118.700 -0.577 0.000 2.457 338 N HA 0.065 4.805 4.740 -0.001 0.000 0.180 338 N C 1.307 176.453 175.510 -0.607 0.000 1.050 338 N CA 0.182 52.776 53.050 -0.761 0.000 0.906 338 N CB 0.244 37.763 38.487 -1.613 0.000 0.968 338 N HN 0.133 nan 8.380 nan 0.000 0.445 339 L N -0.132 120.809 121.223 -0.471 0.000 2.640 339 L HA 0.156 4.495 4.340 -0.001 0.000 0.230 339 L C 0.581 177.354 176.870 -0.161 0.000 1.123 339 L CA -0.070 54.609 54.840 -0.270 0.000 0.900 339 L CB 0.077 42.021 42.059 -0.192 0.000 1.146 339 L HN 0.068 nan 8.230 nan 0.000 0.484 340 K N 1.677 121.981 120.400 -0.161 0.000 2.416 340 K HA -0.038 4.282 4.320 -0.001 0.000 0.283 340 K C -0.347 176.209 176.600 -0.073 0.000 1.037 340 K CA 0.140 56.369 56.287 -0.097 0.000 0.995 340 K CB 0.310 32.755 32.500 -0.091 0.000 0.938 340 K HN 0.071 nan 8.250 nan 0.000 0.475 341 D N 2.215 122.590 120.400 -0.042 0.000 2.716 341 D HA -0.143 4.497 4.640 -0.001 0.000 0.239 341 D C -0.891 175.404 176.300 -0.009 0.000 1.125 341 D CA 1.625 55.613 54.000 -0.021 0.000 0.681 341 D CB -1.134 39.653 40.800 -0.022 0.000 1.070 341 D HN 0.818 nan 8.370 nan 0.000 0.432 342 T N -3.022 111.531 114.554 -0.001 0.000 2.830 342 T HA 0.383 4.733 4.350 -0.001 0.000 0.322 342 T C 0.262 174.997 174.700 0.058 0.000 1.501 342 T CA -0.677 61.445 62.100 0.036 0.000 1.036 342 T CB 2.110 70.977 68.868 -0.002 0.000 1.379 342 T HN -0.152 nan 8.240 nan 0.000 0.493 343 D N 0.736 121.233 120.400 0.162 0.000 2.340 343 D HA 0.107 4.746 4.640 -0.001 0.000 0.217 343 D C 0.755 177.167 176.300 0.187 0.000 1.081 343 D CA -0.441 53.675 54.000 0.193 0.000 0.842 343 D CB -0.044 40.902 40.800 0.244 0.000 0.934 343 D HN 0.409 nan 8.370 nan 0.000 0.511 344 L N 1.745 122.923 121.223 -0.074 0.000 2.499 344 L HA 0.218 4.558 4.340 -0.001 0.000 0.273 344 L C -0.357 176.295 176.870 -0.363 0.000 1.195 344 L CA 0.473 54.868 54.840 -0.742 0.000 0.882 344 L CB 0.099 41.564 42.059 -0.990 0.000 1.133 344 L HN -0.126 nan 8.230 nan 0.000 0.483 345 R N 4.277 124.540 120.500 -0.395 0.000 2.626 345 R HA 0.327 4.666 4.340 -0.001 0.000 0.274 345 R C -1.566 174.515 176.300 -0.365 0.000 1.031 345 R CA -0.678 55.313 56.100 -0.181 0.000 0.898 345 R CB 1.353 31.602 30.300 -0.085 0.000 1.222 345 R HN 0.497 nan 8.270 nan 0.000 0.455 346 Y N 1.718 121.881 120.300 -0.229 0.000 2.308 346 Y HA 0.254 4.804 4.550 -0.001 0.000 0.329 346 Y C -1.158 174.510 175.900 -0.386 0.000 1.111 346 Y CA -1.838 56.026 58.100 -0.393 0.000 1.179 346 Y CB 0.735 39.139 38.460 -0.095 0.000 1.201 346 Y HN 0.406 nan 8.280 nan 0.000 0.483 347 P HA -0.218 nan 4.420 nan 0.000 0.215 347 P C 0.987 178.247 177.300 -0.065 0.000 1.157 347 P CA 1.925 64.880 63.100 -0.241 0.000 0.874 347 P CB 0.277 31.824 31.700 -0.254 0.000 0.790 348 N N -1.329 117.373 118.700 0.004 0.000 2.457 348 N HA -0.047 4.693 4.740 -0.001 0.000 0.180 348 N C 0.805 176.350 175.510 0.059 0.000 1.050 348 N CA 0.603 53.683 53.050 0.050 0.000 0.906 348 N CB -0.756 37.790 38.487 0.099 0.000 0.968 348 N HN 0.222 nan 8.380 nan 0.000 0.445 349 M N 0.000 119.635 119.600 0.058 0.000 2.572 349 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 349 M CA 0.000 55.329 55.300 0.048 0.000 0.988 349 M CB 0.000 32.630 32.600 0.051 0.000 1.302 349 M HN 0.000 nan 8.290 nan 0.000 0.411