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 2it4_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYDDKNGPE QWSKLYPIAN GNNQSPVDIK TSETKHDTSL KPISVSYNPA DATA SEQUENCE TAKEIINVGH SFHVNFEDND NRSVLKGGPF SDSYRLFQFH FHWGSTNEHG DATA SEQUENCE SEHTVDGVKY SAELHVAHWN SAKYSSLAEA ASKADGLAVI GVLMKVGEAN DATA SEQUENCE PKLQKVLDAL QAIKTKGKRA PFTNFDPSTL LPSSLDFWTY PGSLTHPPLY DATA SEQUENCE ESVTWIICKE SISVSSEQLA QFRSLLSNVE GDNAVPMQHN NRPTQPLKGR DATA SEQUENCE TVRASF 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.501 176.519 -0.031 0.000 1.175 5 W CA 0.000 57.353 57.345 0.014 0.000 1.226 5 W CB 0.000 29.327 29.460 -0.221 0.000 1.126 6 G N 0.514 109.469 108.800 0.259 0.000 2.604 6 G HA2 0.477 4.440 3.960 0.004 0.000 0.242 6 G HA3 0.477 4.440 3.960 0.004 0.000 0.242 6 G C -2.021 172.897 174.900 0.029 0.000 1.208 6 G CA -0.411 44.660 45.100 -0.049 0.000 0.912 6 G HN 0.490 nan 8.290 nan 0.000 0.502 7 Y N 0.896 121.279 120.300 0.139 0.000 2.641 7 Y HA 0.346 4.898 4.550 0.004 0.000 0.248 7 Y C 0.187 176.122 175.900 0.059 0.000 1.170 7 Y CA -0.615 57.539 58.100 0.090 0.000 1.201 7 Y CB 0.890 39.311 38.460 -0.064 0.000 1.232 7 Y HN 0.185 nan 8.280 nan 0.000 0.537 8 D N 0.024 120.507 120.400 0.139 0.000 2.387 8 D HA 0.033 4.675 4.640 0.004 0.000 0.251 8 D C 0.584 176.929 176.300 0.076 0.000 1.141 8 D CA -0.041 54.029 54.000 0.116 0.000 0.987 8 D CB 1.022 41.867 40.800 0.076 0.000 1.116 8 D HN 0.040 nan 8.370 nan 0.000 0.491 9 D N 0.115 120.553 120.400 0.063 0.000 2.117 9 D HA -0.140 4.503 4.640 0.004 0.000 0.197 9 D C 1.729 178.038 176.300 0.016 0.000 0.987 9 D CA 0.959 54.975 54.000 0.027 0.000 0.829 9 D CB 0.089 40.905 40.800 0.026 0.000 0.961 9 D HN 0.332 nan 8.370 nan 0.000 0.460 10 K N 0.349 120.767 120.400 0.030 0.000 2.077 10 K HA -0.216 4.107 4.320 0.004 0.000 0.213 10 K C 0.751 177.380 176.600 0.048 0.000 1.051 10 K CA 1.857 58.164 56.287 0.033 0.000 0.929 10 K CB 0.036 32.556 32.500 0.035 0.000 0.715 10 K HN 0.228 nan 8.250 nan 0.000 0.451 11 N N -1.656 117.083 118.700 0.064 0.000 2.232 11 N HA 0.092 4.835 4.740 0.004 0.000 0.240 11 N C 0.030 175.649 175.510 0.182 0.000 1.307 11 N CA -0.050 53.081 53.050 0.136 0.000 0.859 11 N CB 0.353 38.920 38.487 0.133 0.000 1.260 11 N HN 0.091 nan 8.380 nan 0.000 0.501 12 G N 0.891 109.674 108.800 -0.027 0.000 2.525 12 G HA2 0.375 4.337 3.960 0.004 0.000 0.287 12 G HA3 0.375 4.337 3.960 0.004 0.000 0.287 12 G C -1.593 172.723 174.900 -0.974 0.000 1.350 12 G CA -1.425 43.507 45.100 -0.280 0.000 1.039 12 G HN -0.098 nan 8.290 nan 0.000 0.513 13 P HA -0.116 nan 4.420 nan 0.000 0.217 13 P C 1.511 178.309 177.300 -0.836 0.000 1.151 13 P CA 1.143 63.110 63.100 -1.888 0.000 0.849 13 P CB 0.267 31.325 31.700 -1.069 0.000 0.787 14 E N -0.894 119.024 120.200 -0.470 0.000 2.358 14 E HA -0.138 4.215 4.350 0.004 0.000 0.195 14 E C 1.874 178.390 176.600 -0.140 0.000 1.010 14 E CA 0.622 56.888 56.400 -0.222 0.000 0.856 14 E CB -0.536 29.079 29.700 -0.141 0.000 0.795 14 E HN 0.437 nan 8.360 nan 0.000 0.504 15 Q N -0.424 119.276 119.800 -0.167 0.000 2.398 15 Q HA -0.057 4.286 4.340 0.004 0.000 0.204 15 Q C 1.171 177.260 176.000 0.149 0.000 0.932 15 Q CA 0.191 55.990 55.803 -0.006 0.000 0.916 15 Q CB 0.138 28.894 28.738 0.030 0.000 1.024 15 Q HN 0.262 nan 8.270 nan 0.000 0.504 16 W N 0.957 122.280 121.300 0.038 0.000 2.374 16 W HA -0.051 4.612 4.660 0.005 0.000 0.288 16 W C 2.226 178.793 176.519 0.079 0.000 1.218 16 W CA 0.793 58.184 57.345 0.077 0.000 1.245 16 W CB -1.115 28.355 29.460 0.017 0.000 1.126 16 W HN 0.119 nan 8.180 nan 0.000 0.545 17 S N 0.590 116.432 115.700 0.238 0.000 2.414 17 S HA -0.312 4.161 4.470 0.004 0.000 0.241 17 S C 1.763 176.412 174.600 0.081 0.000 1.079 17 S CA 2.381 60.659 58.200 0.129 0.000 1.087 17 S CB -0.423 62.821 63.200 0.074 0.000 0.927 17 S HN 0.378 nan 8.310 nan 0.000 0.456 18 K N -0.247 120.197 120.400 0.075 0.000 2.063 18 K HA -0.059 4.264 4.320 0.004 0.000 0.208 18 K C 1.561 178.134 176.600 -0.045 0.000 1.048 18 K CA 1.143 57.443 56.287 0.022 0.000 0.928 18 K CB -0.134 32.387 32.500 0.034 0.000 0.713 18 K HN 0.218 nan 8.250 nan 0.000 0.442 19 L N -1.385 119.776 121.223 -0.104 0.000 2.609 19 L HA 0.106 4.449 4.340 0.004 0.000 0.230 19 L C -0.013 176.445 176.870 -0.686 0.000 1.064 19 L CA 0.745 55.355 54.840 -0.384 0.000 0.873 19 L CB 0.307 42.089 42.059 -0.461 0.000 1.139 19 L HN 0.046 nan 8.230 nan 0.000 0.490 20 Y N -0.655 119.634 120.300 -0.018 0.000 2.863 20 Y HA 0.341 4.894 4.550 0.004 0.000 0.348 20 Y C -1.595 174.300 175.900 -0.008 0.000 1.028 20 Y CA -2.068 55.997 58.100 -0.059 0.000 1.213 20 Y CB 0.465 38.825 38.460 -0.166 0.000 1.120 20 Y HN -0.020 nan 8.280 nan 0.000 0.598 21 P HA -0.243 nan 4.420 nan 0.000 0.218 21 P C 1.720 179.070 177.300 0.084 0.000 1.146 21 P CA 1.264 64.404 63.100 0.068 0.000 0.820 21 P CB 0.341 32.064 31.700 0.038 0.000 0.778 22 I N -0.427 120.201 120.570 0.096 0.000 2.800 22 I HA -0.192 3.981 4.170 0.004 0.000 0.266 22 I C 1.917 178.083 176.117 0.082 0.000 1.249 22 I CA 0.573 61.923 61.300 0.084 0.000 1.458 22 I CB -1.004 37.046 38.000 0.084 0.000 1.093 22 I HN -0.141 nan 8.210 nan 0.000 0.466 23 A N -0.051 122.832 122.820 0.105 0.000 2.024 23 A HA -0.215 4.108 4.320 0.004 0.000 0.220 23 A C 1.877 179.515 177.584 0.090 0.000 1.164 23 A CA 2.007 54.117 52.037 0.123 0.000 0.643 23 A CB -0.959 18.157 19.000 0.194 0.000 0.806 23 A HN 0.625 nan 8.150 nan 0.000 0.451 24 N N -0.388 118.356 118.700 0.074 0.000 2.295 24 N HA 0.297 5.039 4.740 0.004 0.000 0.221 24 N C 0.813 176.354 175.510 0.051 0.000 1.129 24 N CA 0.112 53.194 53.050 0.053 0.000 0.836 24 N CB 0.418 38.931 38.487 0.043 0.000 1.040 24 N HN 0.463 nan 8.380 nan 0.000 0.494 25 G N 0.145 108.982 108.800 0.061 0.000 2.611 25 G HA2 -0.055 3.908 3.960 0.004 0.000 0.273 25 G HA3 -0.055 3.908 3.960 0.004 0.000 0.273 25 G C 0.755 175.691 174.900 0.061 0.000 1.305 25 G CA -0.321 44.816 45.100 0.062 0.000 1.010 25 G HN 0.203 nan 8.290 nan 0.000 0.509 26 N N -0.629 118.110 118.700 0.065 0.000 2.373 26 N HA -0.016 4.726 4.740 0.004 0.000 0.181 26 N C 0.284 175.849 175.510 0.092 0.000 1.082 26 N CA 0.329 53.420 53.050 0.067 0.000 0.885 26 N CB 0.278 38.801 38.487 0.059 0.000 0.977 26 N HN 0.439 nan 8.380 nan 0.000 0.462 27 N N 0.540 119.306 118.700 0.110 0.000 2.598 27 N HA 0.123 4.865 4.740 0.004 0.000 0.309 27 N C -0.738 174.879 175.510 0.178 0.000 1.645 27 N CA -0.232 52.910 53.050 0.154 0.000 0.936 27 N CB 0.695 39.267 38.487 0.142 0.000 1.323 27 N HN -0.067 nan 8.380 nan 0.000 0.497 28 Q N 0.273 120.163 119.800 0.151 0.000 2.259 28 Q HA 0.458 4.801 4.340 0.004 0.000 0.246 28 Q C -0.325 175.774 176.000 0.166 0.000 0.920 28 Q CA 0.136 56.023 55.803 0.140 0.000 0.895 28 Q CB 1.683 30.477 28.738 0.092 0.000 1.220 28 Q HN 0.169 nan 8.270 nan 0.000 0.439 29 S N 2.227 118.014 115.700 0.145 0.000 2.548 29 S HA 0.625 5.098 4.470 0.004 0.000 0.286 29 S C -2.429 172.130 174.600 -0.068 0.000 1.098 29 S CA -1.102 57.135 58.200 0.062 0.000 0.930 29 S CB 2.205 65.523 63.200 0.196 0.000 1.070 29 S HN 0.425 nan 8.310 nan 0.000 0.480 30 P HA 0.428 nan 4.420 nan 0.000 0.277 30 P C -0.876 176.186 177.300 -0.398 0.000 1.271 30 P CA -0.451 62.227 63.100 -0.704 0.000 0.795 30 P CB 0.578 31.699 31.700 -0.964 0.000 1.101 31 V N -3.561 116.098 119.914 -0.426 0.000 3.001 31 V HA 0.537 4.659 4.120 0.004 0.000 0.314 31 V C -0.617 175.346 176.094 -0.219 0.000 1.099 31 V CA -1.089 61.037 62.300 -0.291 0.000 0.989 31 V CB 1.545 33.091 31.823 -0.462 0.000 1.040 31 V HN 0.365 nan 8.190 nan 0.000 0.434 32 D N 2.107 122.392 120.400 -0.191 0.000 2.317 32 D HA 0.373 5.015 4.640 0.004 0.000 0.252 32 D C -0.204 175.954 176.300 -0.237 0.000 1.174 32 D CA -0.033 53.864 54.000 -0.171 0.000 0.866 32 D CB 0.617 41.339 40.800 -0.130 0.000 1.127 32 D HN 0.634 nan 8.370 nan 0.000 0.467 33 I N 4.853 125.246 120.570 -0.294 0.000 2.301 33 I HA 0.133 4.305 4.170 0.004 0.000 0.292 33 I C 0.423 176.337 176.117 -0.339 0.000 1.046 33 I CA -0.638 60.402 61.300 -0.433 0.000 1.282 33 I CB 0.625 38.161 38.000 -0.773 0.000 1.409 33 I HN 0.103 nan 8.210 nan 0.000 0.484 34 K N 5.187 125.439 120.400 -0.246 0.000 2.262 34 K HA 0.196 4.518 4.320 0.004 0.000 0.282 34 K C 1.167 177.692 176.600 -0.124 0.000 1.066 34 K CA -0.164 56.034 56.287 -0.149 0.000 0.901 34 K CB 1.432 33.870 32.500 -0.103 0.000 1.089 34 K HN 0.652 nan 8.250 nan 0.000 0.476 35 T N -2.086 112.433 114.554 -0.058 0.000 3.023 35 T HA -0.129 4.224 4.350 0.004 0.000 0.266 35 T C 1.693 176.418 174.700 0.042 0.000 1.093 35 T CA 1.171 63.295 62.100 0.040 0.000 1.129 35 T CB -0.006 68.959 68.868 0.163 0.000 0.899 35 T HN 0.439 nan 8.240 nan 0.000 0.491 36 S N 1.435 117.142 115.700 0.012 0.000 2.522 36 S HA 0.077 4.550 4.470 0.004 0.000 0.227 36 S C 1.442 176.038 174.600 -0.006 0.000 0.986 36 S CA 0.096 58.301 58.200 0.008 0.000 0.929 36 S CB -0.287 62.916 63.200 0.004 0.000 0.769 36 S HN 0.715 nan 8.310 nan 0.000 0.529 37 E N 1.744 121.932 120.200 -0.021 0.000 2.526 37 E HA 0.103 4.456 4.350 0.004 0.000 0.208 37 E C -0.032 176.551 176.600 -0.027 0.000 0.997 37 E CA 0.072 56.455 56.400 -0.028 0.000 0.961 37 E CB 0.673 30.348 29.700 -0.043 0.000 1.030 37 E HN 0.668 nan 8.360 nan 0.000 0.483 38 T N -0.146 114.398 114.554 -0.017 0.000 2.913 38 T HA 0.337 4.690 4.350 0.004 0.000 0.297 38 T C 0.015 174.720 174.700 0.009 0.000 1.029 38 T CA -0.772 61.334 62.100 0.009 0.000 1.104 38 T CB 1.580 70.499 68.868 0.084 0.000 0.964 38 T HN -0.243 nan 8.240 nan 0.000 0.532 39 K N 1.300 121.704 120.400 0.006 0.000 2.265 39 K HA 0.278 4.601 4.320 0.004 0.000 0.267 39 K C -0.707 175.876 176.600 -0.028 0.000 0.994 39 K CA -0.832 55.455 56.287 -0.001 0.000 0.860 39 K CB 0.382 32.881 32.500 -0.002 0.000 1.099 39 K HN 0.857 nan 8.250 nan 0.000 0.448 40 H N 2.213 121.217 119.070 -0.109 0.000 3.145 40 H HA 0.047 4.605 4.556 0.005 0.000 0.288 40 H C -0.773 174.493 175.328 -0.105 0.000 0.969 40 H CA 0.762 56.720 56.048 -0.150 0.000 1.444 40 H CB 0.341 30.012 29.762 -0.151 0.000 1.500 40 H HN 0.433 nan 8.280 nan 0.000 0.552 41 D N 3.352 123.395 120.400 -0.595 0.000 2.349 41 D HA 0.035 4.678 4.640 0.004 0.000 0.232 41 D C 0.981 176.982 176.300 -0.498 0.000 1.071 41 D CA -0.193 53.579 54.000 -0.380 0.000 0.832 41 D CB 1.209 41.875 40.800 -0.224 0.000 1.086 41 D HN 0.774 nan 8.370 nan 0.000 0.504 42 T N -0.245 114.173 114.554 -0.226 0.000 3.067 42 T HA -0.103 4.249 4.350 0.004 0.000 0.261 42 T C 1.664 176.321 174.700 -0.072 0.000 1.110 42 T CA 0.997 63.045 62.100 -0.086 0.000 1.113 42 T CB -0.111 68.787 68.868 0.050 0.000 0.917 42 T HN 0.259 nan 8.240 nan 0.000 0.499 43 S N 1.420 117.072 115.700 -0.080 0.000 2.453 43 S HA 0.186 4.659 4.470 0.004 0.000 0.231 43 S C 0.875 175.443 174.600 -0.052 0.000 1.005 43 S CA -0.240 57.930 58.200 -0.050 0.000 0.949 43 S CB -0.942 62.236 63.200 -0.035 0.000 0.774 43 S HN 0.541 nan 8.310 nan 0.000 0.510 44 L N 2.586 123.755 121.223 -0.091 0.000 2.584 44 L HA 0.142 4.485 4.340 0.004 0.000 0.272 44 L C 0.721 177.589 176.870 -0.003 0.000 1.195 44 L CA 0.177 54.987 54.840 -0.049 0.000 0.920 44 L CB 0.204 42.193 42.059 -0.118 0.000 1.173 44 L HN 0.164 nan 8.230 nan 0.000 0.489 45 K N 4.382 124.807 120.400 0.042 0.000 2.087 45 K HA 0.409 4.731 4.320 0.004 0.000 0.255 45 K C -2.199 174.473 176.600 0.120 0.000 0.988 45 K CA -1.800 54.518 56.287 0.052 0.000 0.915 45 K CB 0.895 33.412 32.500 0.029 0.000 1.043 45 K HN 0.203 nan 8.250 nan 0.000 0.457 46 P HA -0.112 nan 4.420 nan 0.000 0.264 46 P C -0.173 177.168 177.300 0.068 0.000 1.173 46 P CA 0.212 63.380 63.100 0.114 0.000 0.761 46 P CB 0.260 31.986 31.700 0.044 0.000 0.794 47 I N 2.028 122.620 120.570 0.036 0.000 2.533 47 I HA 0.042 4.215 4.170 0.004 0.000 0.284 47 I C 0.872 176.927 176.117 -0.103 0.000 1.109 47 I CA 0.487 61.696 61.300 -0.152 0.000 1.412 47 I CB -0.191 37.622 38.000 -0.312 0.000 1.396 47 I HN 0.227 nan 8.210 nan 0.000 0.543 48 S N 7.464 123.095 115.700 -0.115 0.000 2.596 48 S HA 0.653 5.126 4.470 0.004 0.000 0.318 48 S C -0.615 173.869 174.600 -0.194 0.000 1.097 48 S CA -0.624 57.501 58.200 -0.125 0.000 1.080 48 S CB 0.883 64.034 63.200 -0.082 0.000 0.991 48 S HN 0.385 nan 8.310 nan 0.000 0.471 49 V N 2.490 122.235 119.914 -0.282 0.000 2.630 49 V HA 0.913 5.035 4.120 0.004 0.000 0.305 49 V C -0.001 175.821 176.094 -0.453 0.000 1.046 49 V CA -0.624 61.376 62.300 -0.500 0.000 0.934 49 V CB 1.511 32.817 31.823 -0.861 0.000 1.003 49 V HN 0.803 nan 8.190 nan 0.000 0.451 50 S N 3.044 118.483 115.700 -0.435 0.000 2.620 50 S HA 0.659 5.131 4.470 0.004 0.000 0.244 50 S C -1.489 173.082 174.600 -0.048 0.000 1.192 50 S CA -0.403 57.663 58.200 -0.223 0.000 1.148 50 S CB 0.152 63.294 63.200 -0.098 0.000 1.106 50 S HN 0.670 nan 8.310 nan 0.000 0.474 51 Y N 2.417 122.700 120.300 -0.030 0.000 2.487 51 Y HA 0.577 5.130 4.550 0.004 0.000 0.337 51 Y C 0.504 176.409 175.900 0.009 0.000 1.076 51 Y CA -1.807 56.278 58.100 -0.026 0.000 1.115 51 Y CB 1.019 39.439 38.460 -0.067 0.000 1.235 51 Y HN 0.566 nan 8.280 nan 0.000 0.468 52 N N 3.936 122.770 118.700 0.223 0.000 2.446 52 N HA 0.273 5.015 4.740 0.004 0.000 0.265 52 N C -2.202 173.430 175.510 0.203 0.000 0.975 52 N CA -2.458 50.691 53.050 0.164 0.000 0.928 52 N CB 2.091 40.658 38.487 0.134 0.000 1.160 52 N HN 0.194 nan 8.380 nan 0.000 0.495 53 P HA -0.153 nan 4.420 nan 0.000 0.217 53 P C 0.844 178.261 177.300 0.195 0.000 1.148 53 P CA 1.050 64.262 63.100 0.187 0.000 0.828 53 P CB 0.219 31.982 31.700 0.105 0.000 0.783 54 A N 0.078 122.988 122.820 0.150 0.000 2.067 54 A HA -0.121 4.202 4.320 0.004 0.000 0.219 54 A C 2.173 179.847 177.584 0.150 0.000 1.158 54 A CA 2.103 54.214 52.037 0.123 0.000 0.661 54 A CB -1.708 17.348 19.000 0.093 0.000 0.801 54 A HN 0.393 nan 8.150 nan 0.000 0.452 55 T N -2.172 112.518 114.554 0.226 0.000 3.055 55 T HA 0.395 4.748 4.350 0.004 0.000 0.265 55 T C 0.969 175.833 174.700 0.274 0.000 1.111 55 T CA 0.447 62.715 62.100 0.280 0.000 1.118 55 T CB -0.601 68.467 68.868 0.334 0.000 0.909 55 T HN 0.678 nan 8.240 nan 0.000 0.501 56 A N 1.509 124.452 122.820 0.206 0.000 2.546 56 A HA 0.359 4.682 4.320 0.004 0.000 0.243 56 A C 1.321 178.821 177.584 -0.140 0.000 1.063 56 A CA 0.026 51.900 52.037 -0.271 0.000 0.757 56 A CB 0.197 19.221 19.000 0.040 0.000 0.991 56 A HN 0.508 nan 8.150 nan 0.000 0.503 57 K N 1.337 121.600 120.400 -0.228 0.000 2.448 57 K HA 0.143 4.465 4.320 0.004 0.000 0.220 57 K C 0.291 176.889 176.600 -0.003 0.000 1.259 57 K CA 0.962 57.213 56.287 -0.061 0.000 0.810 57 K CB 0.276 32.761 32.500 -0.025 0.000 1.540 57 K HN 0.929 nan 8.250 nan 0.000 0.434 58 E N 0.368 120.554 120.200 -0.023 0.000 2.412 58 E HA 0.317 4.670 4.350 0.004 0.000 0.279 58 E C -1.599 174.977 176.600 -0.041 0.000 0.984 58 E CA -0.862 55.555 56.400 0.028 0.000 0.788 58 E CB 1.754 31.465 29.700 0.018 0.000 1.277 58 E HN 0.202 nan 8.360 nan 0.000 0.455 59 I N 2.172 122.732 120.570 -0.017 0.000 2.474 59 I HA 0.538 4.710 4.170 0.004 0.000 0.294 59 I C -1.436 174.675 176.117 -0.010 0.000 1.005 59 I CA -1.063 60.182 61.300 -0.092 0.000 1.113 59 I CB 1.121 38.993 38.000 -0.214 0.000 1.289 59 I HN 0.568 nan 8.210 nan 0.000 0.436 60 I N 6.472 127.058 120.570 0.026 0.000 2.619 60 I HA 0.308 4.481 4.170 0.004 0.000 0.292 60 I C -0.778 175.341 176.117 0.004 0.000 1.100 60 I CA -0.750 60.556 61.300 0.010 0.000 1.043 60 I CB 1.974 39.978 38.000 0.007 0.000 1.239 60 I HN 0.488 nan 8.210 nan 0.000 0.420 61 N N 5.265 123.952 118.700 -0.022 0.000 2.414 61 N HA 0.191 4.934 4.740 0.004 0.000 0.256 61 N C 0.130 175.567 175.510 -0.121 0.000 1.029 61 N CA -0.318 52.709 53.050 -0.039 0.000 0.948 61 N CB 1.709 40.182 38.487 -0.023 0.000 1.102 61 N HN 0.516 nan 8.380 nan 0.000 0.496 62 V N 1.704 121.465 119.914 -0.255 0.000 3.249 62 V HA 0.462 4.584 4.120 0.004 0.000 0.338 62 V C 1.343 177.260 176.094 -0.295 0.000 1.363 62 V CA 0.351 62.456 62.300 -0.325 0.000 1.205 62 V CB -0.387 31.110 31.823 -0.544 0.000 1.164 62 V HN 0.742 nan 8.190 nan 0.000 0.458 63 G N 2.486 111.162 108.800 -0.206 0.000 2.990 63 G HA2 -0.435 3.528 3.960 0.004 0.000 0.225 63 G HA3 -0.435 3.528 3.960 0.004 0.000 0.225 63 G C 0.810 175.633 174.900 -0.127 0.000 1.304 63 G CA 1.431 46.449 45.100 -0.137 0.000 0.816 63 G HN 1.115 nan 8.290 nan 0.000 0.528 64 H N -0.503 118.445 119.070 -0.202 0.000 2.592 64 H HA 0.731 5.289 4.556 0.004 0.000 0.265 64 H C 1.158 176.358 175.328 -0.212 0.000 0.955 64 H CA 1.290 57.232 56.048 -0.176 0.000 1.175 64 H CB 0.344 30.005 29.762 -0.168 0.000 1.433 64 H HN 0.773 nan 8.280 nan 0.000 0.537 65 S N -0.770 114.534 115.700 -0.659 0.000 2.714 65 S HA 0.485 4.958 4.470 0.004 0.000 0.280 65 S C -2.050 172.413 174.600 -0.229 0.000 1.200 65 S CA -0.527 57.404 58.200 -0.449 0.000 0.900 65 S CB 0.272 63.069 63.200 -0.673 0.000 1.235 65 S HN 0.403 nan 8.310 nan 0.000 0.512 66 F N 0.462 120.302 119.950 -0.183 0.000 2.591 66 F HA 0.778 5.307 4.527 0.004 0.000 0.309 66 F C -1.052 174.741 175.800 -0.012 0.000 1.098 66 F CA -0.655 57.261 58.000 -0.141 0.000 0.937 66 F CB 1.049 40.052 39.000 0.006 0.000 1.250 66 F HN 0.643 nan 8.300 nan 0.000 0.447 67 H N 1.730 120.762 119.070 -0.064 0.000 2.572 67 H HA 0.688 5.247 4.556 0.004 0.000 0.359 67 H C -1.235 173.975 175.328 -0.198 0.000 1.134 67 H CA -1.449 54.495 56.048 -0.173 0.000 1.187 67 H CB 2.580 32.294 29.762 -0.080 0.000 1.597 67 H HN 0.597 nan 8.280 nan 0.000 0.524 68 V N 4.143 123.855 119.914 -0.336 0.000 2.294 68 V HA 0.118 4.241 4.120 0.004 0.000 0.272 68 V C -0.147 175.729 176.094 -0.362 0.000 1.027 68 V CA -0.863 61.078 62.300 -0.599 0.000 0.823 68 V CB 0.478 31.474 31.823 -1.379 0.000 1.030 68 V HN 0.721 nan 8.190 nan 0.000 0.457 69 N N 3.459 122.038 118.700 -0.201 0.000 2.508 69 N HA 0.629 5.372 4.740 0.004 0.000 0.285 69 N C -0.889 174.530 175.510 -0.151 0.000 1.144 69 N CA -0.218 52.825 53.050 -0.012 0.000 0.978 69 N CB 1.674 40.210 38.487 0.081 0.000 1.180 69 N HN 0.371 nan 8.380 nan 0.000 0.484 70 F N -0.037 119.962 119.950 0.082 0.000 2.546 70 F HA 0.276 4.805 4.527 0.004 0.000 0.320 70 F C 0.798 176.683 175.800 0.141 0.000 1.076 70 F CA -0.868 57.196 58.000 0.107 0.000 0.928 70 F CB 1.181 40.218 39.000 0.060 0.000 1.189 70 F HN 0.218 nan 8.300 nan 0.000 0.465 71 E N 1.863 122.223 120.200 0.267 0.000 2.406 71 E HA 0.023 4.375 4.350 0.004 0.000 0.258 71 E C -0.465 176.285 176.600 0.251 0.000 1.043 71 E CA 0.237 56.766 56.400 0.215 0.000 0.929 71 E CB 0.352 30.148 29.700 0.161 0.000 0.969 71 E HN 0.467 nan 8.360 nan 0.000 0.462 72 D N 2.794 123.355 120.400 0.267 0.000 2.593 72 D HA -0.066 4.577 4.640 0.004 0.000 0.241 72 D C 0.519 176.991 176.300 0.285 0.000 1.257 72 D CA -0.188 54.002 54.000 0.317 0.000 0.828 72 D CB -0.164 40.975 40.800 0.564 0.000 1.049 72 D HN 0.363 nan 8.370 nan 0.000 0.490 73 N N 0.860 119.675 118.700 0.192 0.000 2.354 73 N HA -0.103 4.640 4.740 0.004 0.000 0.179 73 N C 0.158 175.735 175.510 0.111 0.000 1.021 73 N CA 0.783 53.925 53.050 0.152 0.000 0.887 73 N CB 0.040 38.593 38.487 0.110 0.000 0.974 73 N HN 0.403 nan 8.380 nan 0.000 0.437 74 D N -0.958 119.492 120.400 0.083 0.000 2.867 74 D HA 0.173 4.815 4.640 0.004 0.000 0.308 74 D C -0.604 175.698 176.300 0.003 0.000 1.202 74 D CA -0.697 53.325 54.000 0.037 0.000 1.035 74 D CB -0.066 40.758 40.800 0.039 0.000 1.427 74 D HN -0.260 nan 8.370 nan 0.000 0.570 75 N N -0.583 118.110 118.700 -0.012 0.000 2.378 75 N HA 0.172 4.915 4.740 0.004 0.000 0.243 75 N C 0.794 176.310 175.510 0.011 0.000 1.137 75 N CA -0.040 52.993 53.050 -0.028 0.000 0.862 75 N CB 0.214 38.669 38.487 -0.054 0.000 1.116 75 N HN 0.291 nan 8.380 nan 0.000 0.499 76 R N -0.377 120.147 120.500 0.040 0.000 2.189 76 R HA 0.102 4.445 4.340 0.004 0.000 0.223 76 R C -0.067 176.289 176.300 0.094 0.000 1.092 76 R CA 0.714 56.852 56.100 0.063 0.000 0.989 76 R CB 0.209 30.556 30.300 0.079 0.000 0.876 76 R HN -0.063 nan 8.270 nan 0.000 0.457 77 S N 0.623 116.385 115.700 0.103 0.000 2.774 77 S HA 0.371 4.844 4.470 0.004 0.000 0.297 77 S C -0.726 173.990 174.600 0.194 0.000 1.143 77 S CA -0.837 57.474 58.200 0.186 0.000 1.090 77 S CB 1.845 65.098 63.200 0.088 0.000 1.019 77 S HN 0.117 nan 8.310 nan 0.000 0.482 78 V N 1.492 121.552 119.914 0.245 0.000 2.925 78 V HA 0.820 4.943 4.120 0.004 0.000 0.311 78 V C -1.009 175.159 176.094 0.124 0.000 1.104 78 V CA -1.158 61.233 62.300 0.151 0.000 0.954 78 V CB 1.731 33.562 31.823 0.014 0.000 1.022 78 V HN 0.612 nan 8.190 nan 0.000 0.427 79 L N 3.888 125.126 121.223 0.025 0.000 2.317 79 L HA 0.902 5.245 4.340 0.004 0.000 0.281 79 L C -0.208 176.594 176.870 -0.114 0.000 1.024 79 L CA 0.208 54.930 54.840 -0.197 0.000 0.810 79 L CB 1.131 42.773 42.059 -0.695 0.000 1.240 79 L HN 1.044 nan 8.230 nan 0.000 0.427 80 K N 2.826 123.188 120.400 -0.063 0.000 2.367 80 K HA 0.969 5.292 4.320 0.004 0.000 0.272 80 K C 0.032 176.672 176.600 0.067 0.000 1.046 80 K CA -0.705 55.612 56.287 0.049 0.000 0.895 80 K CB 0.284 32.800 32.500 0.026 0.000 1.512 80 K HN 0.903 nan 8.250 nan 0.000 0.433 81 G N -0.628 108.231 108.800 0.098 0.000 2.598 81 G HA2 0.145 4.108 3.960 0.004 0.000 0.244 81 G HA3 0.145 4.108 3.960 0.004 0.000 0.244 81 G C 0.642 175.523 174.900 -0.031 0.000 1.302 81 G CA 0.269 45.391 45.100 0.037 0.000 0.903 81 G HN 1.701 nan 8.290 nan 0.000 0.575 82 G N -0.706 108.049 108.800 -0.075 0.000 2.622 82 G HA2 -0.087 3.875 3.960 0.004 0.000 0.307 82 G HA3 -0.087 3.875 3.960 0.004 0.000 0.307 82 G C -0.365 174.414 174.900 -0.203 0.000 1.226 82 G CA 1.831 46.851 45.100 -0.134 0.000 0.997 82 G HN 1.574 nan 8.290 nan 0.000 0.551 83 P HA 0.285 nan 4.420 nan 0.000 0.249 83 P C 0.027 177.105 177.300 -0.371 0.000 1.229 83 P CA 0.382 63.208 63.100 -0.457 0.000 0.788 83 P CB 0.014 31.389 31.700 -0.542 0.000 1.072 84 F N 0.890 120.837 119.950 -0.006 0.000 2.397 84 F HA 0.303 4.833 4.527 0.005 0.000 0.331 84 F C 1.823 177.650 175.800 0.045 0.000 1.090 84 F CA -0.751 57.276 58.000 0.045 0.000 1.065 84 F CB 0.921 39.961 39.000 0.067 0.000 1.184 84 F HN -0.199 nan 8.300 nan 0.000 0.499 85 S N -1.726 114.132 115.700 0.263 0.000 2.520 85 S HA 0.163 4.635 4.470 0.004 0.000 0.219 85 S C -0.079 174.584 174.600 0.105 0.000 1.028 85 S CA -0.331 57.952 58.200 0.138 0.000 0.921 85 S CB -0.104 63.145 63.200 0.080 0.000 0.844 85 S HN 0.471 nan 8.310 nan 0.000 0.495 86 D N 3.163 123.645 120.400 0.137 0.000 2.304 86 D HA 0.343 4.986 4.640 0.004 0.000 0.250 86 D C -0.157 176.136 176.300 -0.011 0.000 1.107 86 D CA 0.234 54.217 54.000 -0.029 0.000 0.885 86 D CB 1.719 42.401 40.800 -0.198 0.000 1.192 86 D HN 0.323 nan 8.370 nan 0.000 0.436 87 S N 2.129 117.759 115.700 -0.117 0.000 2.545 87 S HA 0.297 4.769 4.470 0.004 0.000 0.275 87 S C -0.977 173.468 174.600 -0.259 0.000 1.299 87 S CA -0.420 57.721 58.200 -0.099 0.000 1.048 87 S CB 0.258 63.403 63.200 -0.092 0.000 0.938 87 S HN 0.248 nan 8.310 nan 0.000 0.496 88 Y N 2.096 122.213 120.300 -0.305 0.000 2.393 88 Y HA 0.485 5.038 4.550 0.005 0.000 0.341 88 Y C 0.570 176.338 175.900 -0.221 0.000 0.988 88 Y CA -0.848 57.056 58.100 -0.326 0.000 1.078 88 Y CB 1.504 39.696 38.460 -0.446 0.000 1.203 88 Y HN 0.681 nan 8.280 nan 0.000 0.453 89 R N 3.377 123.739 120.500 -0.230 0.000 2.229 89 R HA 0.388 4.731 4.340 0.004 0.000 0.328 89 R C -0.929 175.343 176.300 -0.047 0.000 1.009 89 R CA -0.942 54.997 56.100 -0.268 0.000 0.864 89 R CB 0.545 30.387 30.300 -0.763 0.000 1.085 89 R HN 0.746 nan 8.270 nan 0.000 0.453 90 L N 6.081 127.308 121.223 0.006 0.000 2.540 90 L HA 0.009 4.352 4.340 0.004 0.000 0.276 90 L C -0.041 176.811 176.870 -0.030 0.000 1.212 90 L CA 1.065 55.724 54.840 -0.301 0.000 0.893 90 L CB 0.296 41.939 42.059 -0.693 0.000 1.138 90 L HN 0.838 nan 8.230 nan 0.000 0.491 91 F N 1.468 121.341 119.950 -0.128 0.000 2.883 91 F HA 0.442 4.971 4.527 0.004 0.000 0.351 91 F C 0.107 176.002 175.800 0.159 0.000 0.970 91 F CA -0.286 57.791 58.000 0.129 0.000 1.130 91 F CB -0.094 39.079 39.000 0.289 0.000 1.015 91 F HN 0.499 nan 8.300 nan 0.000 0.585 92 Q N 1.045 120.458 119.800 -0.645 0.000 2.426 92 Q HA 0.470 4.812 4.340 0.004 0.000 0.278 92 Q C -1.977 173.801 176.000 -0.369 0.000 1.007 92 Q CA -0.942 54.610 55.803 -0.419 0.000 0.850 92 Q CB 2.873 31.249 28.738 -0.604 0.000 1.427 92 Q HN 0.259 nan 8.270 nan 0.000 0.391 93 F N 1.270 121.106 119.950 -0.190 0.000 2.588 93 F HA 0.821 5.351 4.527 0.004 0.000 0.314 93 F C -1.003 174.592 175.800 -0.342 0.000 1.069 93 F CA -0.518 57.278 58.000 -0.342 0.000 0.931 93 F CB 1.576 40.425 39.000 -0.251 0.000 1.260 93 F HN 0.661 nan 8.300 nan 0.000 0.465 94 H N -0.347 118.544 119.070 -0.299 0.000 2.932 94 H HA 0.563 5.122 4.556 0.004 0.000 0.307 94 H C -2.301 172.566 175.328 -0.769 0.000 1.391 94 H CA -1.084 54.640 56.048 -0.540 0.000 1.130 94 H CB 1.552 31.135 29.762 -0.299 0.000 1.836 94 H HN 0.655 nan 8.280 nan 0.000 0.522 95 F N 0.132 120.002 119.950 -0.135 0.000 2.575 95 F HA 0.483 5.013 4.527 0.004 0.000 0.330 95 F C 0.370 175.931 175.800 -0.399 0.000 1.056 95 F CA -0.692 57.216 58.000 -0.152 0.000 0.964 95 F CB 1.729 40.615 39.000 -0.191 0.000 1.258 95 F HN 0.387 nan 8.300 nan 0.000 0.484 96 H N -0.169 118.942 119.070 0.068 0.000 2.622 96 H HA 0.379 4.937 4.556 0.005 0.000 0.363 96 H C -1.377 173.993 175.328 0.069 0.000 1.151 96 H CA -0.869 55.097 56.048 -0.136 0.000 1.184 96 H CB 2.202 31.919 29.762 -0.074 0.000 1.643 96 H HN 0.810 nan 8.280 nan 0.000 0.531 97 W N 0.821 122.159 121.300 0.062 0.000 3.038 97 W HA 0.696 5.358 4.660 0.004 0.000 0.347 97 W C -0.821 175.744 176.519 0.076 0.000 1.219 97 W CA -1.351 56.050 57.345 0.094 0.000 1.142 97 W CB 0.543 30.078 29.460 0.125 0.000 1.484 97 W HN 0.715 nan 8.180 nan 0.000 0.586 98 G N -0.335 108.674 108.800 0.349 0.000 2.685 98 G HA2 0.435 4.398 3.960 0.004 0.000 0.298 98 G HA3 0.435 4.398 3.960 0.004 0.000 0.298 98 G C 0.186 175.253 174.900 0.279 0.000 1.277 98 G CA -0.483 44.723 45.100 0.176 0.000 0.986 98 G HN 0.844 nan 8.290 nan 0.000 0.487 99 S N -1.346 114.448 115.700 0.156 0.000 2.481 99 S HA 0.067 4.540 4.470 0.004 0.000 0.231 99 S C 1.188 175.867 174.600 0.132 0.000 0.996 99 S CA 1.127 59.428 58.200 0.168 0.000 0.942 99 S CB -0.459 62.787 63.200 0.078 0.000 0.768 99 S HN 1.155 nan 8.310 nan 0.000 0.520 100 T N -1.496 113.127 114.554 0.114 0.000 2.901 100 T HA 0.495 4.848 4.350 0.004 0.000 0.293 100 T C 0.197 174.972 174.700 0.124 0.000 1.084 100 T CA -0.917 61.243 62.100 0.100 0.000 1.008 100 T CB 1.189 70.099 68.868 0.070 0.000 1.170 100 T HN -0.145 nan 8.240 nan 0.000 0.509 101 N N 0.517 119.279 118.700 0.103 0.000 2.289 101 N HA -0.063 4.680 4.740 0.004 0.000 0.184 101 N C 1.426 177.002 175.510 0.111 0.000 1.016 101 N CA 0.953 54.069 53.050 0.109 0.000 0.872 101 N CB -0.400 38.132 38.487 0.075 0.000 0.973 101 N HN 0.656 nan 8.380 nan 0.000 0.433 102 E N -0.410 119.847 120.200 0.095 0.000 2.077 102 E HA -0.086 4.267 4.350 0.004 0.000 0.193 102 E C 0.351 177.034 176.600 0.138 0.000 0.989 102 E CA 1.306 57.753 56.400 0.078 0.000 0.800 102 E CB -0.133 29.602 29.700 0.058 0.000 0.746 102 E HN 0.380 nan 8.360 nan 0.000 0.452 103 H N -2.111 116.991 119.070 0.053 0.000 2.759 103 H HA 0.572 5.131 4.556 0.005 0.000 0.354 103 H C 0.322 175.723 175.328 0.122 0.000 1.074 103 H CA -0.185 55.905 56.048 0.070 0.000 1.226 103 H CB 1.533 31.317 29.762 0.037 0.000 1.648 103 H HN 0.037 nan 8.280 nan 0.000 0.529 104 G N 2.379 111.340 108.800 0.269 0.000 2.540 104 G HA2 0.010 3.973 3.960 0.004 0.000 0.163 104 G HA3 0.010 3.973 3.960 0.004 0.000 0.163 104 G C 0.009 175.030 174.900 0.203 0.000 1.501 104 G CA 0.324 45.528 45.100 0.173 0.000 0.715 104 G HN 0.761 nan 8.290 nan 0.000 1.086 105 S N 0.205 116.107 115.700 0.336 0.000 2.596 105 S HA 0.414 4.887 4.470 0.004 0.000 0.260 105 S C 0.705 175.457 174.600 0.254 0.000 1.336 105 S CA 0.477 58.869 58.200 0.320 0.000 0.993 105 S CB 2.010 65.445 63.200 0.391 0.000 0.923 105 S HN 0.295 nan 8.310 nan 0.000 0.567 106 E N 0.130 120.431 120.200 0.168 0.000 2.134 106 E HA 0.083 4.435 4.350 0.004 0.000 0.194 106 E C -0.152 176.420 176.600 -0.047 0.000 0.937 106 E CA 0.116 56.532 56.400 0.026 0.000 0.874 106 E CB -0.197 29.428 29.700 -0.124 0.000 0.853 106 E HN 0.773 nan 8.360 nan 0.000 0.471 107 H N 0.934 120.014 119.070 0.016 0.000 2.871 107 H HA 0.066 4.625 4.556 0.004 0.000 0.355 107 H C 0.081 175.431 175.328 0.038 0.000 1.092 107 H CA 0.739 56.766 56.048 -0.036 0.000 1.420 107 H CB 0.670 30.385 29.762 -0.077 0.000 1.400 107 H HN 0.062 nan 8.280 nan 0.000 0.604 108 T N -0.728 113.870 114.554 0.073 0.000 2.907 108 T HA 0.640 4.993 4.350 0.004 0.000 0.292 108 T C -0.889 173.809 174.700 -0.005 0.000 1.043 108 T CA -1.021 61.120 62.100 0.068 0.000 1.003 108 T CB 1.279 70.138 68.868 -0.015 0.000 1.084 108 T HN 0.282 nan 8.240 nan 0.000 0.483 109 V N 2.433 122.378 119.914 0.052 0.000 2.407 109 V HA 0.358 4.480 4.120 0.004 0.000 0.291 109 V C -0.425 175.673 176.094 0.007 0.000 1.018 109 V CA -0.786 61.490 62.300 -0.039 0.000 0.842 109 V CB 1.103 32.936 31.823 0.016 0.000 0.996 109 V HN 1.135 nan 8.190 nan 0.000 0.426 110 D N 4.379 124.745 120.400 -0.058 0.000 2.692 110 D HA -0.220 4.422 4.640 0.004 0.000 0.233 110 D C 1.416 177.701 176.300 -0.026 0.000 1.172 110 D CA 1.565 55.545 54.000 -0.033 0.000 0.636 110 D CB -0.827 39.976 40.800 0.006 0.000 1.028 110 D HN 1.426 nan 8.370 nan 0.000 0.419 111 G N -1.768 107.005 108.800 -0.045 0.000 2.189 111 G HA2 -0.378 3.585 3.960 0.004 0.000 0.267 111 G HA3 -0.378 3.585 3.960 0.004 0.000 0.267 111 G C 0.519 175.381 174.900 -0.062 0.000 0.975 111 G CA 0.364 45.429 45.100 -0.059 0.000 0.644 111 G HN 0.592 nan 8.290 nan 0.000 0.537 112 V N 1.530 121.432 119.914 -0.020 0.000 2.439 112 V HA 0.302 4.425 4.120 0.004 0.000 0.271 112 V C 0.838 176.912 176.094 -0.033 0.000 1.040 112 V CA 0.060 62.325 62.300 -0.058 0.000 1.002 112 V CB 1.134 32.933 31.823 -0.041 0.000 1.000 112 V HN 0.346 nan 8.190 nan 0.000 0.477 113 K N 4.661 124.970 120.400 -0.151 0.000 2.249 113 K HA 0.453 4.776 4.320 0.004 0.000 0.280 113 K C -0.916 175.620 176.600 -0.106 0.000 1.033 113 K CA -0.222 56.001 56.287 -0.106 0.000 0.946 113 K CB 0.848 33.116 32.500 -0.388 0.000 1.005 113 K HN 0.505 nan 8.250 nan 0.000 0.469 114 Y N -0.364 120.021 120.300 0.141 0.000 2.565 114 Y HA 0.027 4.580 4.550 0.005 0.000 0.325 114 Y C 1.768 177.800 175.900 0.221 0.000 1.221 114 Y CA -0.269 57.933 58.100 0.169 0.000 1.316 114 Y CB 1.241 39.804 38.460 0.172 0.000 1.404 114 Y HN 0.695 nan 8.280 nan 0.000 0.527 115 S N -0.664 115.248 115.700 0.353 0.000 2.528 115 S HA 0.592 5.065 4.470 0.004 0.000 0.219 115 S C 0.356 175.162 174.600 0.345 0.000 0.985 115 S CA 0.402 58.777 58.200 0.291 0.000 0.914 115 S CB -0.113 63.225 63.200 0.229 0.000 0.776 115 S HN 0.807 nan 8.310 nan 0.000 0.526 116 A N 0.001 123.049 122.820 0.381 0.000 2.415 116 A HA 0.716 5.039 4.320 0.004 0.000 0.294 116 A C -1.759 176.050 177.584 0.375 0.000 1.019 116 A CA -0.768 51.515 52.037 0.410 0.000 0.603 116 A CB 0.476 19.786 19.000 0.517 0.000 1.382 116 A HN 0.253 nan 8.150 nan 0.000 0.483 117 E N -0.492 119.924 120.200 0.360 0.000 2.321 117 E HA 0.543 4.896 4.350 0.004 0.000 0.278 117 E C -1.968 174.761 176.600 0.215 0.000 0.902 117 E CA -0.683 55.876 56.400 0.264 0.000 0.758 117 E CB 1.901 31.708 29.700 0.178 0.000 1.213 117 E HN 0.985 nan 8.360 nan 0.000 0.426 118 L N 4.305 125.640 121.223 0.187 0.000 2.275 118 L HA 0.425 4.768 4.340 0.004 0.000 0.288 118 L C -1.454 175.410 176.870 -0.009 0.000 1.046 118 L CA -0.035 54.791 54.840 -0.023 0.000 0.805 118 L CB 0.840 42.943 42.059 0.074 0.000 1.193 118 L HN 0.611 nan 8.230 nan 0.000 0.426 119 H N 3.991 122.967 119.070 -0.156 0.000 2.504 119 H HA 0.566 5.125 4.556 0.004 0.000 0.322 119 H C -0.917 174.207 175.328 -0.342 0.000 1.055 119 H CA -1.147 54.806 56.048 -0.159 0.000 1.231 119 H CB 1.681 31.343 29.762 -0.168 0.000 1.417 119 H HN 0.433 nan 8.280 nan 0.000 0.472 120 V N 3.106 122.982 119.914 -0.062 0.000 2.334 120 V HA 0.471 4.594 4.120 0.004 0.000 0.281 120 V C 0.010 175.915 176.094 -0.315 0.000 1.016 120 V CA -0.654 61.535 62.300 -0.185 0.000 0.832 120 V CB 0.937 32.730 31.823 -0.050 0.000 0.999 120 V HN 0.872 nan 8.190 nan 0.000 0.439 121 A N 4.379 126.824 122.820 -0.625 0.000 2.317 121 A HA 0.884 5.207 4.320 0.004 0.000 0.327 121 A C -0.793 176.309 177.584 -0.804 0.000 1.178 121 A CA -0.412 51.233 52.037 -0.653 0.000 0.817 121 A CB 0.566 19.097 19.000 -0.781 0.000 1.189 121 A HN 0.955 nan 8.150 nan 0.000 0.489 122 H N 0.881 119.947 119.070 -0.006 0.000 2.768 122 H HA 0.679 5.238 4.556 0.004 0.000 0.371 122 H C -0.758 174.866 175.328 0.492 0.000 1.151 122 H CA -0.532 55.645 56.048 0.215 0.000 1.165 122 H CB 1.337 31.117 29.762 0.030 0.000 1.722 122 H HN 0.879 nan 8.280 nan 0.000 0.543 123 W N 0.970 122.525 121.300 0.426 0.000 2.882 123 W HA 0.432 5.094 4.660 0.003 0.000 0.345 123 W C -0.883 175.660 176.519 0.041 0.000 1.125 123 W CA -0.907 56.567 57.345 0.216 0.000 1.167 123 W CB 1.152 30.601 29.460 -0.019 0.000 1.431 123 W HN 0.450 nan 8.180 nan 0.000 0.543 124 N N 2.067 120.826 118.700 0.098 0.000 2.466 124 N HA -0.010 4.733 4.740 0.004 0.000 0.263 124 N C 1.124 176.534 175.510 -0.166 0.000 1.178 124 N CA 0.469 53.262 53.050 -0.429 0.000 0.983 124 N CB 0.659 38.959 38.487 -0.312 0.000 1.331 124 N HN 0.473 nan 8.380 nan 0.000 0.500 125 S N 1.639 117.001 115.700 -0.565 0.000 2.527 125 S HA 0.020 4.493 4.470 0.004 0.000 0.222 125 S C 1.695 176.140 174.600 -0.258 0.000 0.985 125 S CA 0.376 58.290 58.200 -0.478 0.000 0.921 125 S CB 0.130 62.875 63.200 -0.758 0.000 0.772 125 S HN 0.428 nan 8.310 nan 0.000 0.529 126 A N 2.057 124.685 122.820 -0.320 0.000 2.016 126 A HA 0.141 4.464 4.320 0.004 0.000 0.217 126 A C 2.205 179.624 177.584 -0.275 0.000 1.162 126 A CA 0.791 52.672 52.037 -0.260 0.000 0.662 126 A CB -0.153 18.687 19.000 -0.266 0.000 0.812 126 A HN 0.501 nan 8.150 nan 0.000 0.450 127 K N -2.240 117.920 120.400 -0.401 0.000 2.370 127 K HA 0.223 4.546 4.320 0.004 0.000 0.194 127 K C -0.744 175.364 176.600 -0.820 0.000 1.070 127 K CA 0.246 56.127 56.287 -0.676 0.000 0.998 127 K CB 0.481 32.387 32.500 -0.989 0.000 0.911 127 K HN 0.511 nan 8.250 nan 0.000 0.533 128 Y N -0.324 120.010 120.300 0.056 0.000 2.634 128 Y HA 0.123 4.676 4.550 0.004 0.000 0.340 128 Y C 1.087 177.127 175.900 0.234 0.000 1.058 128 Y CA -1.189 56.972 58.100 0.102 0.000 1.081 128 Y CB 1.582 40.085 38.460 0.071 0.000 1.295 128 Y HN -0.130 nan 8.280 nan 0.000 0.487 129 S N -1.348 114.517 115.700 0.276 0.000 2.539 129 S HA 0.384 4.857 4.470 0.004 0.000 0.221 129 S C -0.076 174.556 174.600 0.054 0.000 0.987 129 S CA 0.288 58.612 58.200 0.207 0.000 0.929 129 S CB -0.211 63.045 63.200 0.094 0.000 0.832 129 S HN 0.682 nan 8.310 nan 0.000 0.492 130 S N 0.065 115.562 115.700 -0.339 0.000 2.552 130 S HA 0.502 4.975 4.470 0.004 0.000 0.272 130 S C 0.124 173.854 174.600 -1.451 0.000 1.150 130 S CA -0.714 56.959 58.200 -0.877 0.000 0.849 130 S CB 0.885 63.825 63.200 -0.433 0.000 1.113 130 S HN 0.176 nan 8.310 nan 0.000 0.458 131 L N 2.413 122.495 121.223 -1.900 0.000 2.013 131 L HA 0.068 4.411 4.340 0.004 0.000 0.212 131 L C 2.677 179.079 176.870 -0.781 0.000 1.073 131 L CA 3.017 56.939 54.840 -1.531 0.000 0.753 131 L CB -1.397 39.836 42.059 -1.376 0.000 0.890 131 L HN 1.035 nan 8.230 nan 0.000 0.432 132 A N -0.768 121.705 122.820 -0.578 0.000 1.892 132 A HA -0.319 4.003 4.320 0.004 0.000 0.218 132 A C 2.370 179.747 177.584 -0.345 0.000 1.188 132 A CA 2.107 53.929 52.037 -0.359 0.000 0.631 132 A CB -0.831 18.015 19.000 -0.256 0.000 0.822 132 A HN 0.693 nan 8.150 nan 0.000 0.447 133 E N -0.416 119.563 120.200 -0.368 0.000 2.107 133 E HA -0.037 4.316 4.350 0.004 0.000 0.191 133 E C 2.064 178.347 176.600 -0.528 0.000 0.982 133 E CA 0.875 57.066 56.400 -0.347 0.000 0.809 133 E CB -0.237 29.335 29.700 -0.212 0.000 0.756 133 E HN 0.523 nan 8.360 nan 0.000 0.459 134 A N 1.155 123.665 122.820 -0.517 0.000 1.968 134 A HA 0.035 4.358 4.320 0.004 0.000 0.217 134 A C 2.372 179.719 177.584 -0.395 0.000 1.169 134 A CA 1.305 53.019 52.037 -0.538 0.000 0.638 134 A CB -0.584 18.384 19.000 -0.053 0.000 0.812 134 A HN 0.399 nan 8.150 nan 0.000 0.446 135 A N 0.499 123.110 122.820 -0.350 0.000 1.958 135 A HA -0.161 4.162 4.320 0.004 0.000 0.221 135 A C 2.299 179.698 177.584 -0.309 0.000 1.178 135 A CA 2.365 54.262 52.037 -0.234 0.000 0.642 135 A CB -0.761 18.142 19.000 -0.161 0.000 0.816 135 A HN 1.084 nan 8.150 nan 0.000 0.453 136 S N -1.797 113.570 115.700 -0.556 0.000 2.556 136 S HA 0.227 4.700 4.470 0.004 0.000 0.216 136 S C 0.359 174.693 174.600 -0.443 0.000 0.970 136 S CA -0.449 57.269 58.200 -0.804 0.000 0.912 136 S CB 0.214 62.858 63.200 -0.926 0.000 0.790 136 S HN 0.280 nan 8.310 nan 0.000 0.504 137 K N 1.448 121.633 120.400 -0.358 0.000 2.156 137 K HA 0.622 4.944 4.320 0.004 0.000 0.271 137 K C 1.132 177.679 176.600 -0.087 0.000 0.995 137 K CA 0.033 56.172 56.287 -0.246 0.000 0.890 137 K CB 1.330 33.575 32.500 -0.424 0.000 1.073 137 K HN 0.114 nan 8.250 nan 0.000 0.454 138 A N 2.224 125.035 122.820 -0.015 0.000 1.948 138 A HA -0.195 4.128 4.320 0.004 0.000 0.220 138 A C 1.064 178.701 177.584 0.088 0.000 1.177 138 A CA 2.171 54.231 52.037 0.038 0.000 0.636 138 A CB -0.326 18.704 19.000 0.051 0.000 0.815 138 A HN 0.783 nan 8.150 nan 0.000 0.449 139 D N -1.388 119.096 120.400 0.141 0.000 2.368 139 D HA 0.196 4.839 4.640 0.004 0.000 0.218 139 D C 1.348 177.829 176.300 0.302 0.000 1.112 139 D CA 0.639 54.777 54.000 0.229 0.000 0.834 139 D CB -0.720 40.218 40.800 0.231 0.000 0.953 139 D HN 0.244 nan 8.370 nan 0.000 0.505 140 G N 0.620 109.537 108.800 0.194 0.000 2.404 140 G HA2 0.034 3.996 3.960 0.004 0.000 0.215 140 G HA3 0.034 3.996 3.960 0.004 0.000 0.215 140 G C 0.763 175.845 174.900 0.303 0.000 1.174 140 G CA 0.343 45.547 45.100 0.175 0.000 0.780 140 G HN 0.282 nan 8.290 nan 0.000 0.537 141 L N -0.049 121.304 121.223 0.216 0.000 2.330 141 L HA 0.748 5.091 4.340 0.004 0.000 0.271 141 L C -0.368 176.479 176.870 -0.038 0.000 1.013 141 L CA -1.050 53.902 54.840 0.186 0.000 0.816 141 L CB 2.331 44.433 42.059 0.073 0.000 1.287 141 L HN 0.124 nan 8.230 nan 0.000 0.435 142 A N 1.990 124.704 122.820 -0.177 0.000 2.381 142 A HA 0.781 5.104 4.320 0.004 0.000 0.299 142 A C -1.237 176.204 177.584 -0.238 0.000 1.049 142 A CA -0.442 51.314 52.037 -0.468 0.000 0.715 142 A CB 1.703 19.932 19.000 -1.285 0.000 1.222 142 A HN 0.358 nan 8.150 nan 0.000 0.428 143 V N 3.915 123.603 119.914 -0.377 0.000 2.525 143 V HA 0.359 4.482 4.120 0.004 0.000 0.299 143 V C -0.398 175.594 176.094 -0.170 0.000 1.034 143 V CA -0.259 61.811 62.300 -0.382 0.000 0.863 143 V CB 1.675 32.899 31.823 -0.998 0.000 0.999 143 V HN 0.791 nan 8.190 nan 0.000 0.423 144 I N 4.154 124.745 120.570 0.036 0.000 2.337 144 I HA 0.459 4.632 4.170 0.004 0.000 0.291 144 I C 1.041 177.326 176.117 0.279 0.000 1.046 144 I CA 0.219 61.601 61.300 0.137 0.000 1.324 144 I CB 0.999 39.069 38.000 0.117 0.000 1.409 144 I HN 0.726 nan 8.210 nan 0.000 0.494 145 G N 5.904 114.947 108.800 0.405 0.000 2.332 145 G HA2 0.546 4.508 3.960 0.004 0.000 0.310 145 G HA3 0.546 4.508 3.960 0.004 0.000 0.310 145 G C -0.714 174.349 174.900 0.273 0.000 1.123 145 G CA -0.292 45.082 45.100 0.456 0.000 0.873 145 G HN 0.373 nan 8.290 nan 0.000 0.460 146 V N 4.155 124.215 119.914 0.243 0.000 2.378 146 V HA 0.296 4.419 4.120 0.004 0.000 0.288 146 V C 0.336 176.527 176.094 0.162 0.000 1.016 146 V CA -0.658 61.742 62.300 0.167 0.000 0.840 146 V CB 1.255 33.161 31.823 0.138 0.000 0.994 146 V HN 0.628 nan 8.190 nan 0.000 0.431 147 L N 5.559 126.831 121.223 0.083 0.000 2.456 147 L HA 0.379 4.721 4.340 0.004 0.000 0.272 147 L C 0.099 177.015 176.870 0.076 0.000 1.189 147 L CA 0.459 55.305 54.840 0.010 0.000 0.846 147 L CB 0.382 42.226 42.059 -0.359 0.000 1.111 147 L HN 0.517 nan 8.230 nan 0.000 0.475 148 M N 4.556 124.281 119.600 0.208 0.000 2.125 148 M HA 0.331 4.813 4.480 0.004 0.000 0.321 148 M C -0.489 176.018 176.300 0.344 0.000 0.983 148 M CA -0.282 55.179 55.300 0.268 0.000 0.934 148 M CB 1.680 34.475 32.600 0.325 0.000 1.542 148 M HN 0.409 nan 8.290 nan 0.000 0.424 149 K N 3.586 124.175 120.400 0.314 0.000 2.265 149 K HA 0.422 4.745 4.320 0.004 0.000 0.267 149 K C -0.950 175.774 176.600 0.206 0.000 0.994 149 K CA -0.487 56.011 56.287 0.352 0.000 0.860 149 K CB 1.718 34.443 32.500 0.374 0.000 1.099 149 K HN 0.577 nan 8.250 nan 0.000 0.448 150 V N 4.642 124.655 119.914 0.166 0.000 2.599 150 V HA 0.340 4.463 4.120 0.004 0.000 0.300 150 V C 0.561 176.703 176.094 0.081 0.000 1.034 150 V CA 1.838 64.201 62.300 0.106 0.000 1.115 150 V CB 0.408 32.283 31.823 0.087 0.000 0.934 150 V HN 1.113 nan 8.190 nan 0.000 0.485 151 G N 4.737 113.574 108.800 0.061 0.000 2.600 151 G HA2 0.107 4.070 3.960 0.004 0.000 0.072 151 G HA3 0.107 4.070 3.960 0.004 0.000 0.072 151 G C -0.346 174.573 174.900 0.033 0.000 1.051 151 G CA -0.003 45.126 45.100 0.047 0.000 1.230 151 G HN 0.776 nan 8.290 nan 0.000 0.547 152 E N 1.072 121.293 120.200 0.034 0.000 2.384 152 E HA 0.514 4.866 4.350 0.004 0.000 0.266 152 E C 0.700 177.311 176.600 0.019 0.000 1.012 152 E CA 0.119 56.533 56.400 0.024 0.000 0.901 152 E CB 0.961 30.677 29.700 0.028 0.000 0.967 152 E HN 0.765 nan 8.360 nan 0.000 0.435 153 A N 4.879 127.701 122.820 0.004 0.000 2.567 153 A HA -0.068 4.255 4.320 0.004 0.000 0.240 153 A C 0.185 177.775 177.584 0.010 0.000 1.053 153 A CA 0.029 52.062 52.037 -0.007 0.000 0.755 153 A CB 0.038 19.027 19.000 -0.017 0.000 0.978 153 A HN 0.680 nan 8.150 nan 0.000 0.507 154 N N 3.864 122.571 118.700 0.012 0.000 2.500 154 N HA 0.235 4.978 4.740 0.004 0.000 0.236 154 N C -1.709 173.825 175.510 0.041 0.000 1.022 154 N CA -2.166 50.907 53.050 0.038 0.000 0.935 154 N CB 1.234 39.757 38.487 0.060 0.000 1.147 154 N HN 0.316 nan 8.380 nan 0.000 0.512 155 P HA -0.118 nan 4.420 nan 0.000 0.220 155 P C 0.871 178.226 177.300 0.091 0.000 1.148 155 P CA 0.875 64.007 63.100 0.052 0.000 0.803 155 P CB 0.544 32.271 31.700 0.045 0.000 0.782 156 K N 0.038 120.504 120.400 0.110 0.000 2.152 156 K HA -0.047 4.276 4.320 0.004 0.000 0.206 156 K C 2.104 178.850 176.600 0.243 0.000 1.048 156 K CA 0.797 57.186 56.287 0.170 0.000 0.933 156 K CB -0.910 31.677 32.500 0.146 0.000 0.721 156 K HN 0.311 nan 8.250 nan 0.000 0.447 157 L N 1.188 122.518 121.223 0.179 0.000 2.549 157 L HA -0.167 4.175 4.340 0.004 0.000 0.229 157 L C 2.451 179.401 176.870 0.133 0.000 1.158 157 L CA 0.393 55.336 54.840 0.171 0.000 0.842 157 L CB -0.238 41.851 42.059 0.050 0.000 0.952 157 L HN 0.123 nan 8.230 nan 0.000 0.452 158 Q N 0.968 120.843 119.800 0.127 0.000 2.002 158 Q HA -0.265 4.077 4.340 0.004 0.000 0.204 158 Q C 2.144 178.198 176.000 0.089 0.000 0.988 158 Q CA 1.838 57.688 55.803 0.078 0.000 0.843 158 Q CB -0.142 28.641 28.738 0.075 0.000 0.908 158 Q HN 0.272 nan 8.270 nan 0.000 0.420 159 K N -0.772 119.717 120.400 0.148 0.000 2.063 159 K HA -0.137 4.186 4.320 0.004 0.000 0.208 159 K C 1.913 178.621 176.600 0.181 0.000 1.048 159 K CA 1.447 57.810 56.287 0.126 0.000 0.928 159 K CB -0.080 32.487 32.500 0.111 0.000 0.713 159 K HN 0.131 nan 8.250 nan 0.000 0.442 160 V N 1.863 121.888 119.914 0.185 0.000 2.220 160 V HA -0.301 3.822 4.120 0.004 0.000 0.246 160 V C 2.384 178.492 176.094 0.023 0.000 1.049 160 V CA 1.878 64.283 62.300 0.175 0.000 1.003 160 V CB -0.492 31.540 31.823 0.347 0.000 0.634 160 V HN 0.327 nan 8.190 nan 0.000 0.444 161 L N -0.190 121.013 121.223 -0.033 0.000 2.042 161 L HA -0.207 4.136 4.340 0.004 0.000 0.210 161 L C 2.407 179.206 176.870 -0.119 0.000 1.076 161 L CA 1.628 56.376 54.840 -0.153 0.000 0.749 161 L CB -0.944 40.993 42.059 -0.204 0.000 0.893 161 L HN 0.342 nan 8.230 nan 0.000 0.432 162 D N 0.422 120.791 120.400 -0.050 0.000 2.190 162 D HA -0.200 4.443 4.640 0.004 0.000 0.200 162 D C 2.145 178.429 176.300 -0.026 0.000 0.992 162 D CA 1.584 55.565 54.000 -0.031 0.000 0.854 162 D CB 0.027 40.830 40.800 0.004 0.000 0.936 162 D HN 0.359 nan 8.370 nan 0.000 0.462 163 A N 0.001 122.822 122.820 0.002 0.000 2.067 163 A HA -0.005 4.318 4.320 0.004 0.000 0.217 163 A C 2.239 179.772 177.584 -0.085 0.000 1.156 163 A CA 0.349 52.398 52.037 0.020 0.000 0.683 163 A CB -0.457 18.650 19.000 0.178 0.000 0.808 163 A HN 0.233 nan 8.150 nan 0.000 0.455 164 L N -0.070 121.046 121.223 -0.178 0.000 2.275 164 L HA -0.235 4.108 4.340 0.004 0.000 0.215 164 L C 2.654 179.435 176.870 -0.149 0.000 1.119 164 L CA 1.233 55.927 54.840 -0.244 0.000 0.790 164 L CB -0.712 41.139 42.059 -0.346 0.000 0.919 164 L HN 0.581 nan 8.230 nan 0.000 0.443 165 Q N 1.067 120.803 119.800 -0.106 0.000 2.197 165 Q HA -0.187 4.156 4.340 0.004 0.000 0.207 165 Q C 1.982 177.947 176.000 -0.058 0.000 0.984 165 Q CA 1.945 57.703 55.803 -0.074 0.000 0.869 165 Q CB -0.686 28.017 28.738 -0.057 0.000 0.906 165 Q HN 0.388 nan 8.270 nan 0.000 0.426 166 A N 0.769 123.558 122.820 -0.053 0.000 2.275 166 A HA 0.315 4.638 4.320 0.004 0.000 0.212 166 A C 1.266 178.827 177.584 -0.038 0.000 1.201 166 A CA 0.367 52.383 52.037 -0.035 0.000 0.843 166 A CB -0.221 18.769 19.000 -0.016 0.000 0.873 166 A HN 0.601 nan 8.150 nan 0.000 0.492 167 I N -4.903 115.632 120.570 -0.059 0.000 3.083 167 I HA 0.469 4.641 4.170 0.004 0.000 0.336 167 I C 0.743 176.826 176.117 -0.057 0.000 1.497 167 I CA -0.424 60.843 61.300 -0.055 0.000 0.936 167 I CB 0.603 38.567 38.000 -0.060 0.000 1.671 167 I HN -0.127 nan 8.210 nan 0.000 0.535 168 K N 1.664 122.034 120.400 -0.051 0.000 2.147 168 K HA 0.021 4.343 4.320 0.004 0.000 0.205 168 K C 0.870 177.453 176.600 -0.029 0.000 1.049 168 K CA 1.869 58.129 56.287 -0.045 0.000 0.936 168 K CB 0.023 32.499 32.500 -0.040 0.000 0.722 168 K HN 0.759 nan 8.250 nan 0.000 0.446 169 T N -2.433 112.106 114.554 -0.026 0.000 2.940 169 T HA 0.299 4.651 4.350 0.004 0.000 0.288 169 T C -0.654 174.031 174.700 -0.026 0.000 1.045 169 T CA -1.133 60.955 62.100 -0.021 0.000 1.018 169 T CB 1.503 70.360 68.868 -0.019 0.000 1.151 169 T HN 0.003 nan 8.240 nan 0.000 0.529 170 K N 0.084 120.467 120.400 -0.029 0.000 2.447 170 K HA 0.359 4.682 4.320 0.004 0.000 0.281 170 K C 1.330 177.907 176.600 -0.038 0.000 1.031 170 K CA 1.093 57.355 56.287 -0.042 0.000 1.019 170 K CB -0.584 31.887 32.500 -0.048 0.000 0.918 170 K HN 1.104 nan 8.250 nan 0.000 0.476 171 G N 3.316 112.090 108.800 -0.042 0.000 2.234 171 G HA2 -0.251 3.711 3.960 0.004 0.000 0.235 171 G HA3 -0.251 3.711 3.960 0.004 0.000 0.235 171 G C -0.170 174.716 174.900 -0.023 0.000 0.997 171 G CA -0.115 44.966 45.100 -0.031 0.000 0.623 171 G HN 0.607 nan 8.290 nan 0.000 0.514 172 K N 1.272 121.658 120.400 -0.024 0.000 2.401 172 K HA 0.435 4.757 4.320 0.004 0.000 0.278 172 K C 0.715 177.305 176.600 -0.016 0.000 1.018 172 K CA 0.317 56.592 56.287 -0.019 0.000 0.981 172 K CB 0.296 32.782 32.500 -0.022 0.000 0.933 172 K HN 0.655 nan 8.250 nan 0.000 0.477 173 R N 0.401 120.896 120.500 -0.008 0.000 2.774 173 R HA 0.791 5.133 4.340 0.004 0.000 0.272 173 R C -1.515 174.789 176.300 0.007 0.000 1.000 173 R CA -1.227 54.873 56.100 0.000 0.000 0.906 173 R CB 1.762 32.065 30.300 0.006 0.000 1.227 173 R HN 0.518 nan 8.270 nan 0.000 0.468 174 A N 1.668 124.499 122.820 0.018 0.000 2.549 174 A HA 0.680 5.003 4.320 0.004 0.000 0.297 174 A C -2.838 174.780 177.584 0.056 0.000 1.061 174 A CA -1.916 50.140 52.037 0.031 0.000 0.690 174 A CB 1.740 20.759 19.000 0.033 0.000 1.287 174 A HN 0.488 nan 8.150 nan 0.000 0.402 175 P HA 0.345 nan 4.420 nan 0.000 0.267 175 P C -1.042 176.328 177.300 0.117 0.000 1.200 175 P CA 0.524 63.657 63.100 0.056 0.000 0.772 175 P CB 0.114 31.828 31.700 0.023 0.000 0.855 176 F N 1.921 121.831 119.950 -0.067 0.000 2.831 176 F HA 0.399 4.928 4.527 0.004 0.000 0.346 176 F C -0.905 174.851 175.800 -0.074 0.000 1.224 176 F CA 0.086 58.036 58.000 -0.083 0.000 1.048 176 F CB 1.265 40.185 39.000 -0.133 0.000 1.339 176 F HN 0.118 nan 8.300 nan 0.000 0.514 177 T N 4.751 119.106 114.554 -0.332 0.000 2.906 177 T HA 0.306 4.658 4.350 0.004 0.000 0.295 177 T C -0.402 174.231 174.700 -0.111 0.000 1.075 177 T CA -0.827 61.191 62.100 -0.137 0.000 1.005 177 T CB 1.787 70.614 68.868 -0.068 0.000 1.136 177 T HN 0.699 nan 8.240 nan 0.000 0.498 178 N N 0.917 119.631 118.700 0.024 0.000 2.696 178 N HA -0.194 4.549 4.740 0.004 0.000 0.256 178 N C -1.392 174.224 175.510 0.176 0.000 1.031 178 N CA 0.122 53.219 53.050 0.078 0.000 0.730 178 N CB -0.643 37.863 38.487 0.032 0.000 0.894 178 N HN 0.441 nan 8.380 nan 0.000 0.544 179 F N 1.317 121.321 119.950 0.091 0.000 2.561 179 F HA 0.372 4.901 4.527 0.004 0.000 0.313 179 F C -0.872 175.157 175.800 0.381 0.000 1.126 179 F CA -0.990 57.141 58.000 0.219 0.000 0.918 179 F CB 1.446 40.624 39.000 0.297 0.000 1.199 179 F HN 0.024 nan 8.300 nan 0.000 0.444 180 D N 7.872 128.068 120.400 -0.340 0.000 2.441 180 D HA 0.360 5.003 4.640 0.004 0.000 0.231 180 D C -1.970 174.110 176.300 -0.366 0.000 1.073 180 D CA -2.527 51.393 54.000 -0.132 0.000 0.850 180 D CB 2.091 42.847 40.800 -0.072 0.000 1.062 180 D HN 0.230 nan 8.370 nan 0.000 0.524 181 P HA -0.124 nan 4.420 nan 0.000 0.228 181 P C 1.177 178.481 177.300 0.007 0.000 1.151 181 P CA 0.554 63.625 63.100 -0.048 0.000 0.770 181 P CB 0.111 31.771 31.700 -0.067 0.000 0.786 182 S N -0.182 115.620 115.700 0.170 0.000 2.469 182 S HA -0.125 4.348 4.470 0.004 0.000 0.238 182 S C 1.813 176.400 174.600 -0.022 0.000 0.998 182 S CA 1.708 59.951 58.200 0.072 0.000 0.957 182 S CB -1.908 61.257 63.200 -0.058 0.000 0.764 182 S HN 0.341 nan 8.310 nan 0.000 0.514 183 T N 0.140 114.651 114.554 -0.072 0.000 3.035 183 T HA 0.181 4.534 4.350 0.004 0.000 0.268 183 T C 1.527 176.228 174.700 0.002 0.000 1.109 183 T CA 0.659 62.723 62.100 -0.059 0.000 1.119 183 T CB -0.600 68.198 68.868 -0.117 0.000 0.900 183 T HN 0.446 nan 8.240 nan 0.000 0.503 184 L N -0.058 121.172 121.223 0.012 0.000 2.558 184 L HA 0.381 4.724 4.340 0.004 0.000 0.225 184 L C 0.790 177.691 176.870 0.052 0.000 1.128 184 L CA -0.043 54.834 54.840 0.062 0.000 0.868 184 L CB -0.266 41.819 42.059 0.043 0.000 1.006 184 L HN 0.226 nan 8.230 nan 0.000 0.454 185 L N 1.171 122.410 121.223 0.026 0.000 2.417 185 L HA 0.245 4.588 4.340 0.004 0.000 0.268 185 L C -1.715 175.166 176.870 0.019 0.000 1.158 185 L CA -1.906 52.949 54.840 0.025 0.000 0.819 185 L CB 0.127 42.190 42.059 0.008 0.000 1.112 185 L HN -0.125 nan 8.230 nan 0.000 0.458 186 P HA 0.014 nan 4.420 nan 0.000 0.270 186 P C 0.458 177.750 177.300 -0.014 0.000 1.223 186 P CA -0.328 62.775 63.100 0.006 0.000 0.785 186 P CB 0.841 32.540 31.700 -0.001 0.000 0.923 187 S N 0.882 116.571 115.700 -0.018 0.000 2.359 187 S HA -0.121 4.352 4.470 0.004 0.000 0.223 187 S C 1.159 175.734 174.600 -0.041 0.000 1.039 187 S CA 1.221 59.404 58.200 -0.027 0.000 1.042 187 S CB -0.950 62.236 63.200 -0.024 0.000 0.915 187 S HN 0.622 nan 8.310 nan 0.000 0.439 188 S N 0.255 115.920 115.700 -0.058 0.000 2.499 188 S HA 0.505 4.978 4.470 0.004 0.000 0.279 188 S C 0.121 174.678 174.600 -0.072 0.000 1.219 188 S CA -0.867 57.285 58.200 -0.080 0.000 1.062 188 S CB 0.570 63.691 63.200 -0.131 0.000 0.978 188 S HN 0.464 nan 8.310 nan 0.000 0.489 189 L N 3.266 124.465 121.223 -0.040 0.000 2.791 189 L HA 0.302 4.645 4.340 0.004 0.000 0.239 189 L C -0.155 176.786 176.870 0.120 0.000 1.203 189 L CA -0.423 54.425 54.840 0.013 0.000 1.002 189 L CB -0.185 41.875 42.059 0.002 0.000 1.295 189 L HN 0.549 nan 8.230 nan 0.000 0.504 190 D N 2.075 122.448 120.400 -0.046 0.000 2.525 190 D HA 0.154 4.797 4.640 0.004 0.000 0.235 190 D C -0.259 175.960 176.300 -0.135 0.000 1.137 190 D CA 1.001 54.891 54.000 -0.184 0.000 0.868 190 D CB 0.465 40.861 40.800 -0.675 0.000 1.180 190 D HN 0.096 nan 8.370 nan 0.000 0.465 191 F N -0.560 119.313 119.950 -0.127 0.000 2.686 191 F HA 0.633 5.163 4.527 0.005 0.000 0.311 191 F C -1.298 174.479 175.800 -0.039 0.000 1.128 191 F CA -1.416 56.525 58.000 -0.099 0.000 0.946 191 F CB 1.069 40.063 39.000 -0.011 0.000 1.336 191 F HN 0.131 nan 8.300 nan 0.000 0.457 192 W N 0.610 122.124 121.300 0.357 0.000 2.578 192 W HA 0.674 5.336 4.660 0.004 0.000 0.353 192 W C -1.106 175.644 176.519 0.385 0.000 1.088 192 W CA -0.789 56.693 57.345 0.228 0.000 1.235 192 W CB 2.290 31.854 29.460 0.173 0.000 1.362 192 W HN 0.546 nan 8.180 nan 0.000 0.592 193 T N 1.746 116.622 114.554 0.538 0.000 2.912 193 T HA 0.544 4.897 4.350 0.004 0.000 0.299 193 T C -1.432 173.522 174.700 0.424 0.000 1.052 193 T CA -0.470 61.885 62.100 0.425 0.000 0.996 193 T CB 2.109 71.147 68.868 0.284 0.000 1.070 193 T HN 0.307 nan 8.240 nan 0.000 0.465 194 Y N 0.163 120.595 120.300 0.220 0.000 2.609 194 Y HA 0.743 5.296 4.550 0.005 0.000 0.336 194 Y C -3.318 172.715 175.900 0.222 0.000 1.129 194 Y CA -3.113 55.094 58.100 0.178 0.000 1.040 194 Y CB 0.540 39.088 38.460 0.147 0.000 1.310 194 Y HN 0.324 nan 8.280 nan 0.000 0.460 195 P HA 0.464 nan 4.420 nan 0.000 0.287 195 P C -0.420 176.924 177.300 0.073 0.000 1.294 195 P CA 0.464 63.587 63.100 0.039 0.000 0.776 195 P CB 1.655 33.422 31.700 0.112 0.000 0.889 196 G N 1.904 110.724 108.800 0.033 0.000 3.058 196 G HA2 0.652 4.615 3.960 0.004 0.000 0.282 196 G HA3 0.652 4.615 3.960 0.004 0.000 0.282 196 G C -0.979 174.069 174.900 0.247 0.000 1.248 196 G CA -0.481 44.764 45.100 0.242 0.000 0.822 196 G HN 0.614 nan 8.290 nan 0.000 0.579 197 S N -1.391 114.546 115.700 0.395 0.000 2.704 197 S HA 0.718 5.190 4.470 0.004 0.000 0.296 197 S C -0.322 174.448 174.600 0.282 0.000 1.138 197 S CA -0.750 57.595 58.200 0.242 0.000 0.875 197 S CB 1.173 64.470 63.200 0.162 0.000 1.151 197 S HN 0.616 nan 8.310 nan 0.000 0.500 198 L N 1.630 122.905 121.223 0.086 0.000 2.485 198 L HA 0.205 4.548 4.340 0.004 0.000 0.275 198 L C 1.763 178.636 176.870 0.004 0.000 1.207 198 L CA 0.117 54.956 54.840 -0.001 0.000 0.855 198 L CB 0.404 42.344 42.059 -0.198 0.000 1.114 198 L HN 1.083 nan 8.230 nan 0.000 0.485 199 T N -2.631 111.945 114.554 0.037 0.000 3.107 199 T HA 0.128 4.481 4.350 0.004 0.000 0.249 199 T C 0.093 174.840 174.700 0.078 0.000 1.096 199 T CA -0.080 62.074 62.100 0.090 0.000 1.012 199 T CB -0.411 68.533 68.868 0.127 0.000 0.977 199 T HN 0.801 nan 8.240 nan 0.000 0.527 200 H N -2.474 116.472 119.070 -0.208 0.000 2.977 200 H HA 0.717 5.275 4.556 0.004 0.000 0.350 200 H C -3.510 171.048 175.328 -1.285 0.000 1.238 200 H CA -2.882 52.630 56.048 -0.894 0.000 1.124 200 H CB -0.044 29.219 29.762 -0.830 0.000 1.866 200 H HN -0.230 nan 8.280 nan 0.000 0.550 201 P HA -0.043 nan 4.420 nan 0.000 0.263 201 P C -1.768 174.815 177.300 -1.196 0.000 1.175 201 P CA -0.617 61.329 63.100 -1.922 0.000 0.761 201 P CB 0.427 30.442 31.700 -2.809 0.000 0.794 202 P HA 0.008 nan 4.420 nan 0.000 0.237 202 P C 0.334 176.982 177.300 -1.087 0.000 1.178 202 P CA 0.471 62.808 63.100 -1.271 0.000 0.766 202 P CB 0.075 31.038 31.700 -1.229 0.000 0.876 203 L N -3.520 117.217 121.223 -0.810 0.000 4.040 203 L HA -0.224 4.119 4.340 0.004 0.000 0.410 203 L C -0.257 176.483 176.870 -0.217 0.000 1.187 203 L CA -0.049 54.521 54.840 -0.451 0.000 0.956 203 L CB -2.711 39.128 42.059 -0.367 0.000 2.022 203 L HN 0.016 nan 8.230 nan 0.000 0.897 204 Y N 0.876 121.086 120.300 -0.150 0.000 2.712 204 Y HA 0.003 4.556 4.550 0.004 0.000 0.333 204 Y C 1.646 177.518 175.900 -0.047 0.000 1.225 204 Y CA -0.194 57.853 58.100 -0.088 0.000 1.499 204 Y CB 0.151 38.548 38.460 -0.105 0.000 1.288 204 Y HN 0.144 nan 8.280 nan 0.000 0.575 205 E N 1.339 121.638 120.200 0.165 0.000 2.594 205 E HA 0.040 4.393 4.350 0.004 0.000 0.300 205 E C 0.323 176.964 176.600 0.068 0.000 1.568 205 E CA 0.205 56.670 56.400 0.108 0.000 1.811 205 E CB -0.207 29.553 29.700 0.101 0.000 1.458 205 E HN 0.602 nan 8.360 nan 0.000 0.470 206 S N -1.328 114.402 115.700 0.051 0.000 2.578 206 S HA 0.133 4.605 4.470 0.004 0.000 0.231 206 S C 0.501 175.088 174.600 -0.022 0.000 0.994 206 S CA -0.483 57.722 58.200 0.009 0.000 0.956 206 S CB 0.491 63.679 63.200 -0.021 0.000 0.870 206 S HN 0.005 nan 8.310 nan 0.000 0.494 207 V N 2.919 122.786 119.914 -0.078 0.000 2.370 207 V HA 0.385 4.508 4.120 0.004 0.000 0.279 207 V C -0.057 175.876 176.094 -0.269 0.000 1.029 207 V CA -0.408 61.727 62.300 -0.275 0.000 0.870 207 V CB 1.196 32.660 31.823 -0.598 0.000 0.984 207 V HN 0.333 nan 8.190 nan 0.000 0.451 208 T N 5.036 119.460 114.554 -0.217 0.000 2.739 208 T HA 0.238 4.590 4.350 0.004 0.000 0.298 208 T C -0.335 174.209 174.700 -0.260 0.000 0.929 208 T CA -0.086 61.932 62.100 -0.137 0.000 1.014 208 T CB -0.053 68.873 68.868 0.097 0.000 0.914 208 T HN 0.567 nan 8.240 nan 0.000 0.509 209 W N 3.642 124.778 121.300 -0.274 0.000 2.266 209 W HA 0.376 5.039 4.660 0.005 0.000 0.317 209 W C 0.111 176.579 176.519 -0.085 0.000 1.310 209 W CA -0.907 56.299 57.345 -0.231 0.000 1.207 209 W CB 0.491 29.700 29.460 -0.418 0.000 1.199 209 W HN 0.366 nan 8.180 nan 0.000 0.544 210 I N 6.721 127.417 120.570 0.211 0.000 2.388 210 I HA 0.183 4.356 4.170 0.004 0.000 0.281 210 I C -0.466 175.813 176.117 0.269 0.000 1.046 210 I CA -0.907 60.480 61.300 0.146 0.000 1.187 210 I CB 0.035 37.956 38.000 -0.132 0.000 1.351 210 I HN 0.191 nan 8.210 nan 0.000 0.472 211 I N 4.937 125.741 120.570 0.390 0.000 2.304 211 I HA 0.217 4.390 4.170 0.004 0.000 0.291 211 I C 0.527 176.895 176.117 0.417 0.000 1.018 211 I CA -0.347 61.175 61.300 0.370 0.000 1.260 211 I CB 1.081 39.270 38.000 0.314 0.000 1.390 211 I HN 0.423 nan 8.210 nan 0.000 0.475 212 C N 6.403 125.855 119.300 0.254 0.000 2.648 212 C HA 0.017 4.479 4.460 0.004 0.000 0.419 212 C C 2.216 177.234 174.990 0.047 0.000 1.352 212 C CA -0.420 58.670 59.018 0.121 0.000 1.816 212 C CB 0.081 27.863 27.740 0.069 0.000 2.598 212 C HN 0.873 nan 8.230 nan 0.000 0.598 213 K N 2.084 122.307 120.400 -0.295 0.000 2.032 213 K HA -0.118 4.205 4.320 0.004 0.000 0.209 213 K C 0.623 177.121 176.600 -0.169 0.000 1.048 213 K CA 1.411 57.399 56.287 -0.499 0.000 0.927 213 K CB 0.073 31.951 32.500 -1.036 0.000 0.712 213 K HN 0.764 nan 8.250 nan 0.000 0.441 214 E N 1.544 121.647 120.200 -0.163 0.000 2.289 214 E HA 0.027 4.380 4.350 0.004 0.000 0.278 214 E C -0.448 176.133 176.600 -0.032 0.000 1.032 214 E CA -0.513 55.838 56.400 -0.083 0.000 0.854 214 E CB 1.289 30.938 29.700 -0.085 0.000 1.046 214 E HN 0.359 nan 8.360 nan 0.000 0.409 215 S N 3.670 119.357 115.700 -0.022 0.000 2.655 215 S HA 0.532 5.004 4.470 0.004 0.000 0.265 215 S C 0.284 174.911 174.600 0.045 0.000 1.240 215 S CA -0.846 57.349 58.200 -0.009 0.000 0.986 215 S CB 0.628 63.805 63.200 -0.039 0.000 0.985 215 S HN 0.515 nan 8.310 nan 0.000 0.562 216 I N -2.025 118.595 120.570 0.083 0.000 2.846 216 I HA 0.700 4.872 4.170 0.004 0.000 0.307 216 I C -0.072 176.120 176.117 0.126 0.000 1.053 216 I CA -0.941 60.419 61.300 0.101 0.000 1.050 216 I CB 1.954 40.024 38.000 0.116 0.000 1.239 216 I HN 0.597 nan 8.210 nan 0.000 0.439 217 S N 1.947 117.713 115.700 0.109 0.000 2.632 217 S HA 0.695 5.168 4.470 0.004 0.000 0.271 217 S C -0.715 173.946 174.600 0.102 0.000 1.260 217 S CA -0.436 57.828 58.200 0.106 0.000 1.010 217 S CB 1.424 64.670 63.200 0.077 0.000 0.965 217 S HN 0.639 nan 8.310 nan 0.000 0.534 218 V N 3.078 123.045 119.914 0.088 0.000 2.924 218 V HA 0.604 4.726 4.120 0.004 0.000 0.300 218 V C -0.379 175.729 176.094 0.024 0.000 1.227 218 V CA -0.415 61.913 62.300 0.046 0.000 0.954 218 V CB 2.131 33.999 31.823 0.075 0.000 1.055 218 V HN 1.099 nan 8.190 nan 0.000 0.429 219 S N 3.677 119.363 115.700 -0.023 0.000 2.617 219 S HA 0.288 4.761 4.470 0.004 0.000 0.269 219 S C 1.379 175.952 174.600 -0.045 0.000 1.292 219 S CA 0.493 58.677 58.200 -0.027 0.000 1.010 219 S CB 1.515 64.689 63.200 -0.042 0.000 0.944 219 S HN 1.330 nan 8.310 nan 0.000 0.536 220 S N 0.613 116.297 115.700 -0.027 0.000 2.419 220 S HA -0.129 4.344 4.470 0.004 0.000 0.235 220 S C 1.374 175.935 174.600 -0.066 0.000 1.019 220 S CA 1.622 59.807 58.200 -0.025 0.000 0.982 220 S CB -0.639 62.556 63.200 -0.008 0.000 0.789 220 S HN 0.794 nan 8.310 nan 0.000 0.490 221 E N 0.796 120.944 120.200 -0.087 0.000 2.140 221 E HA 0.059 4.412 4.350 0.004 0.000 0.191 221 E C 2.337 178.822 176.600 -0.192 0.000 0.973 221 E CA 0.643 56.974 56.400 -0.114 0.000 0.829 221 E CB -0.269 29.378 29.700 -0.089 0.000 0.781 221 E HN 0.559 nan 8.360 nan 0.000 0.466 222 Q N 0.362 120.028 119.800 -0.223 0.000 2.077 222 Q HA -0.192 4.151 4.340 0.004 0.000 0.206 222 Q C 2.206 177.848 176.000 -0.597 0.000 0.989 222 Q CA 1.333 56.908 55.803 -0.379 0.000 0.853 222 Q CB -0.304 28.241 28.738 -0.322 0.000 0.907 222 Q HN 0.289 nan 8.270 nan 0.000 0.418 223 L N 0.044 121.026 121.223 -0.402 0.000 2.042 223 L HA -0.227 4.116 4.340 0.004 0.000 0.210 223 L C 2.494 179.178 176.870 -0.311 0.000 1.076 223 L CA 1.060 55.705 54.840 -0.326 0.000 0.749 223 L CB -0.599 41.436 42.059 -0.040 0.000 0.893 223 L HN 0.236 nan 8.230 nan 0.000 0.432 224 A N -0.878 121.807 122.820 -0.224 0.000 1.972 224 A HA -0.232 4.091 4.320 0.004 0.000 0.219 224 A C 2.230 179.683 177.584 -0.219 0.000 1.169 224 A CA 1.366 53.306 52.037 -0.162 0.000 0.635 224 A CB -0.384 18.552 19.000 -0.108 0.000 0.810 224 A HN 0.480 nan 8.150 nan 0.000 0.446 225 Q N -1.398 118.210 119.800 -0.320 0.000 2.084 225 Q HA -0.174 4.169 4.340 0.004 0.000 0.202 225 Q C 1.802 177.593 176.000 -0.350 0.000 0.978 225 Q CA 1.480 57.081 55.803 -0.337 0.000 0.844 225 Q CB -0.312 28.187 28.738 -0.399 0.000 0.898 225 Q HN 0.680 nan 8.270 nan 0.000 0.426 226 F N 0.903 120.517 119.950 -0.560 0.000 2.065 226 F HA -0.218 4.311 4.527 0.004 0.000 0.298 226 F C 2.304 177.656 175.800 -0.747 0.000 1.112 226 F CA 1.398 58.797 58.000 -1.002 0.000 1.212 226 F CB -0.643 37.209 39.000 -1.914 0.000 0.975 226 F HN 0.035 nan 8.300 nan 0.000 0.476 227 R N -0.648 119.654 120.500 -0.329 0.000 2.237 227 R HA -0.052 4.290 4.340 0.004 0.000 0.219 227 R C 2.214 178.524 176.300 0.017 0.000 1.080 227 R CA 0.995 57.081 56.100 -0.022 0.000 0.995 227 R CB -0.571 29.752 30.300 0.038 0.000 0.875 227 R HN 0.154 nan 8.270 nan 0.000 0.462 228 S N 0.971 116.636 115.700 -0.057 0.000 2.428 228 S HA 0.039 4.512 4.470 0.004 0.000 0.230 228 S C 0.866 175.457 174.600 -0.014 0.000 1.014 228 S CA 0.233 58.409 58.200 -0.040 0.000 0.957 228 S CB -0.025 63.126 63.200 -0.081 0.000 0.784 228 S HN 0.173 nan 8.310 nan 0.000 0.499 229 L N 2.113 123.336 121.223 0.000 0.000 2.543 229 L HA 0.020 4.363 4.340 0.004 0.000 0.285 229 L C -0.345 176.563 176.870 0.063 0.000 1.236 229 L CA 0.240 55.103 54.840 0.038 0.000 0.871 229 L CB 0.179 42.306 42.059 0.113 0.000 1.121 229 L HN 0.202 nan 8.230 nan 0.000 0.501 230 L N 2.657 123.899 121.223 0.032 0.000 2.295 230 L HA 0.239 4.582 4.340 0.004 0.000 0.285 230 L C 1.109 177.991 176.870 0.019 0.000 1.035 230 L CA -0.294 54.562 54.840 0.026 0.000 0.806 230 L CB 1.732 43.795 42.059 0.006 0.000 1.214 230 L HN 0.763 nan 8.230 nan 0.000 0.426 231 S N 0.620 116.331 115.700 0.017 0.000 2.496 231 S HA -0.031 4.442 4.470 0.004 0.000 0.224 231 S C 0.699 175.286 174.600 -0.021 0.000 0.996 231 S CA -0.294 57.902 58.200 -0.006 0.000 0.927 231 S CB -0.382 62.816 63.200 -0.004 0.000 0.774 231 S HN 0.793 nan 8.310 nan 0.000 0.524 232 N N 2.185 120.877 118.700 -0.013 0.000 2.445 232 N HA 0.270 5.013 4.740 0.004 0.000 0.264 232 N C 0.191 175.690 175.510 -0.019 0.000 1.227 232 N CA -0.315 52.725 53.050 -0.016 0.000 0.963 232 N CB 1.070 39.552 38.487 -0.009 0.000 1.188 232 N HN 0.177 nan 8.380 nan 0.000 0.491 233 V N -2.515 117.387 119.914 -0.020 0.000 2.834 233 V HA 0.228 4.351 4.120 0.004 0.000 0.301 233 V C 0.705 176.790 176.094 -0.015 0.000 1.066 233 V CA -1.023 61.266 62.300 -0.019 0.000 1.052 233 V CB 0.068 31.880 31.823 -0.019 0.000 1.021 233 V HN 0.834 nan 8.190 nan 0.000 0.480 234 E N 1.651 121.842 120.200 -0.015 0.000 2.652 234 E HA 0.292 4.645 4.350 0.004 0.000 0.255 234 E C 1.276 177.869 176.600 -0.011 0.000 0.952 234 E CA 1.221 57.613 56.400 -0.013 0.000 0.947 234 E CB -0.200 29.492 29.700 -0.013 0.000 0.912 234 E HN 1.392 nan 8.360 nan 0.000 0.489 235 G N 3.985 112.779 108.800 -0.010 0.000 2.279 235 G HA2 -0.216 3.747 3.960 0.004 0.000 0.223 235 G HA3 -0.216 3.747 3.960 0.004 0.000 0.223 235 G C -0.029 174.867 174.900 -0.007 0.000 1.015 235 G CA 0.112 45.208 45.100 -0.008 0.000 0.621 235 G HN 0.626 nan 8.290 nan 0.000 0.506 236 D N 0.586 120.982 120.400 -0.008 0.000 2.411 236 D HA 0.304 4.947 4.640 0.004 0.000 0.251 236 D C 0.662 176.960 176.300 -0.004 0.000 1.201 236 D CA -0.498 53.499 54.000 -0.006 0.000 0.996 236 D CB 0.198 40.993 40.800 -0.008 0.000 1.101 236 D HN 0.305 nan 8.370 nan 0.000 0.504 237 N N -0.471 118.228 118.700 -0.002 0.000 2.441 237 N HA 0.146 4.888 4.740 0.004 0.000 0.251 237 N C -0.634 174.877 175.510 0.002 0.000 1.242 237 N CA -0.359 52.691 53.050 0.001 0.000 0.898 237 N CB 0.553 39.042 38.487 0.003 0.000 1.100 237 N HN 0.359 nan 8.380 nan 0.000 0.443 238 A N 2.663 125.485 122.820 0.004 0.000 2.488 238 A HA 0.284 4.606 4.320 0.004 0.000 0.249 238 A C -0.303 177.289 177.584 0.013 0.000 1.083 238 A CA -0.158 51.883 52.037 0.006 0.000 0.768 238 A CB 0.389 19.393 19.000 0.006 0.000 1.017 238 A HN 0.438 nan 8.150 nan 0.000 0.496 239 V N 6.266 126.189 119.914 0.015 0.000 2.398 239 V HA 0.286 4.409 4.120 0.004 0.000 0.282 239 V C -2.451 173.664 176.094 0.035 0.000 1.014 239 V CA -1.313 61.001 62.300 0.024 0.000 0.838 239 V CB 1.431 33.264 31.823 0.017 0.000 1.018 239 V HN 0.795 nan 8.190 nan 0.000 0.432 240 P HA 0.302 nan 4.420 nan 0.000 0.274 240 P C -0.168 177.195 177.300 0.106 0.000 1.237 240 P CA -0.408 62.735 63.100 0.073 0.000 0.793 240 P CB 0.585 32.327 31.700 0.071 0.000 0.977 241 M N 2.030 121.731 119.600 0.168 0.000 3.011 241 M HA 0.100 4.582 4.480 0.004 0.000 0.292 241 M C 1.398 177.914 176.300 0.359 0.000 1.440 241 M CA 0.372 55.806 55.300 0.224 0.000 1.552 241 M CB -0.235 32.584 32.600 0.365 0.000 1.187 241 M HN 0.435 nan 8.290 nan 0.000 0.520 242 Q N 1.396 121.332 119.800 0.227 0.000 2.224 242 Q HA -0.109 4.234 4.340 0.004 0.000 0.203 242 Q C -0.322 175.940 176.000 0.438 0.000 0.970 242 Q CA 1.320 57.320 55.803 0.328 0.000 0.865 242 Q CB 0.281 29.200 28.738 0.302 0.000 0.922 242 Q HN 0.813 nan 8.270 nan 0.000 0.445 243 H N -3.721 115.391 119.070 0.070 0.000 3.024 243 H HA 0.351 4.910 4.556 0.005 0.000 0.324 243 H C -1.296 173.679 175.328 -0.587 0.000 1.347 243 H CA -0.783 55.143 56.048 -0.202 0.000 1.182 243 H CB 0.316 30.032 29.762 -0.076 0.000 1.889 243 H HN 0.041 nan 8.280 nan 0.000 0.528 244 N N 0.325 118.543 118.700 -0.804 0.000 2.471 244 N HA 0.061 4.803 4.740 0.004 0.000 0.264 244 N C -1.713 173.428 175.510 -0.616 0.000 1.493 244 N CA -0.467 51.671 53.050 -1.520 0.000 0.932 244 N CB -1.020 36.703 38.487 -1.275 0.000 1.405 244 N HN 0.889 nan 8.380 nan 0.000 0.505 245 N N -0.546 118.031 118.700 -0.205 0.000 2.399 245 N HA 0.357 5.099 4.740 0.004 0.000 0.295 245 N C -0.687 174.919 175.510 0.159 0.000 1.048 245 N CA -0.930 52.132 53.050 0.020 0.000 0.886 245 N CB 2.018 40.458 38.487 -0.079 0.000 1.185 245 N HN 0.120 nan 8.380 nan 0.000 0.487 246 R N 1.996 122.602 120.500 0.176 0.000 2.410 246 R HA 0.363 4.706 4.340 0.004 0.000 0.288 246 R C -2.383 173.942 176.300 0.040 0.000 1.051 246 R CA -1.664 54.518 56.100 0.137 0.000 1.021 246 R CB 0.672 31.085 30.300 0.189 0.000 1.032 246 R HN 0.465 nan 8.270 nan 0.000 0.481 247 P HA 0.002 nan 4.420 nan 0.000 0.270 247 P C -0.713 176.579 177.300 -0.013 0.000 1.223 247 P CA -0.118 63.002 63.100 0.033 0.000 0.785 247 P CB 0.564 32.265 31.700 0.002 0.000 0.923 248 T N -0.084 114.454 114.554 -0.028 0.000 2.918 248 T HA 0.234 4.587 4.350 0.004 0.000 0.302 248 T C -0.042 174.617 174.700 -0.069 0.000 1.045 248 T CA -0.630 61.418 62.100 -0.087 0.000 1.114 248 T CB 0.251 69.054 68.868 -0.108 0.000 0.965 248 T HN 0.236 nan 8.240 nan 0.000 0.540 249 Q N 1.321 121.076 119.800 -0.075 0.000 2.351 249 Q HA 0.457 4.800 4.340 0.004 0.000 0.273 249 Q C -2.546 173.427 176.000 -0.044 0.000 1.077 249 Q CA -2.484 53.296 55.803 -0.039 0.000 0.843 249 Q CB 1.278 30.011 28.738 -0.008 0.000 1.367 249 Q HN 0.574 nan 8.270 nan 0.000 0.449 250 P HA -0.009 nan 4.420 nan 0.000 0.267 250 P C 0.599 177.888 177.300 -0.020 0.000 1.205 250 P CA -0.237 62.846 63.100 -0.027 0.000 0.765 250 P CB 0.755 32.447 31.700 -0.012 0.000 0.828 251 L N 3.235 124.435 121.223 -0.040 0.000 2.191 251 L HA -0.115 4.228 4.340 0.004 0.000 0.212 251 L C 1.048 177.921 176.870 0.005 0.000 1.103 251 L CA 1.445 56.263 54.840 -0.038 0.000 0.769 251 L CB -1.092 40.926 42.059 -0.068 0.000 0.908 251 L HN 0.425 nan 8.230 nan 0.000 0.438 252 K N 0.389 120.792 120.400 0.006 0.000 3.071 252 K HA -0.240 4.083 4.320 0.004 0.000 0.262 252 K C 1.087 177.701 176.600 0.023 0.000 0.977 252 K CA 0.815 57.113 56.287 0.019 0.000 0.721 252 K CB -2.462 30.057 32.500 0.032 0.000 1.293 252 K HN 0.632 nan 8.250 nan 0.000 0.475 253 G N -0.579 108.228 108.800 0.013 0.000 2.159 253 G HA2 -0.378 3.585 3.960 0.004 0.000 0.256 253 G HA3 -0.378 3.585 3.960 0.004 0.000 0.256 253 G C 0.252 175.168 174.900 0.027 0.000 0.977 253 G CA 0.601 45.711 45.100 0.016 0.000 0.652 253 G HN 0.455 nan 8.290 nan 0.000 0.531 254 R N 0.304 120.827 120.500 0.038 0.000 2.641 254 R HA 0.488 4.831 4.340 0.004 0.000 0.269 254 R C -0.058 176.267 176.300 0.042 0.000 1.074 254 R CA 0.611 56.749 56.100 0.064 0.000 1.133 254 R CB 0.424 30.794 30.300 0.116 0.000 1.029 254 R HN 0.163 nan 8.270 nan 0.000 0.488 255 T N 1.454 116.047 114.554 0.065 0.000 2.779 255 T HA 0.210 4.563 4.350 0.004 0.000 0.280 255 T C -0.771 173.981 174.700 0.086 0.000 0.987 255 T CA -0.658 61.471 62.100 0.048 0.000 0.966 255 T CB 1.578 70.471 68.868 0.041 0.000 0.933 255 T HN 0.336 nan 8.240 nan 0.000 0.442 256 V N 5.428 125.370 119.914 0.046 0.000 2.364 256 V HA 0.511 4.634 4.120 0.004 0.000 0.272 256 V C -0.021 176.138 176.094 0.108 0.000 1.036 256 V CA -0.645 61.715 62.300 0.100 0.000 0.880 256 V CB 0.313 32.133 31.823 -0.006 0.000 0.991 256 V HN 0.753 nan 8.190 nan 0.000 0.460 257 R N 5.035 125.615 120.500 0.135 0.000 2.459 257 R HA 0.749 5.091 4.340 0.004 0.000 0.281 257 R C -0.140 176.203 176.300 0.071 0.000 1.050 257 R CA -0.039 56.093 56.100 0.052 0.000 1.055 257 R CB 1.669 31.968 30.300 -0.002 0.000 1.045 257 R HN 0.901 nan 8.270 nan 0.000 0.495 258 A N 0.803 123.560 122.820 -0.106 0.000 2.318 258 A HA 0.235 4.558 4.320 0.004 0.000 0.324 258 A C 0.856 178.091 177.584 -0.582 0.000 1.170 258 A CA -0.664 51.139 52.037 -0.391 0.000 0.810 258 A CB 1.262 19.907 19.000 -0.591 0.000 1.198 258 A HN 0.850 nan 8.150 nan 0.000 0.484 259 S N 1.470 116.744 115.700 -0.709 0.000 2.522 259 S HA 0.195 4.667 4.470 0.004 0.000 0.227 259 S C 0.339 174.825 174.600 -0.190 0.000 0.986 259 S CA 0.831 58.649 58.200 -0.637 0.000 0.929 259 S CB -0.772 61.752 63.200 -1.127 0.000 0.769 259 S HN 1.177 nan 8.310 nan 0.000 0.529 260 F N 0.000 119.839 119.950 -0.185 0.000 2.286 260 F HA 0.000 4.530 4.527 0.004 0.000 0.279 260 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 260 F CB 0.000 38.889 39.000 -0.186 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574