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 1xxi_1_J DATA FIRST_RESID 1 DATA SEQUENCE MRWYPWLRPD FEKLVASYQA GRGHHALLIQ ALPGMGDDAL IYALSRYLLC DATA SEQUENCE QQPQGHKSCG HCRGCQLMQA GTHPDYYTLA PEKGKNTLGV DAVREVTEKL DATA SEQUENCE NEHARLGGAK VVWVTDAALL TDAAANALLK TLEEPPAETW FFLATREPER DATA SEQUENCE LLATLRSRCR LHYLAPPPEQ YAVTWLSREV TMSQDALLAA LRLSAGSPGA DATA SEQUENCE ALALFQGDNW QARETLCQAL AYSVPSGDWY SLLAALNHEQ APARLHWLAT DATA SEQUENCE LLMDALKRHH GAAQVTNVDV PGLVAELANH LSPSRLQAIL GDVCHIREQL DATA SEQUENCE MSVTGINREL LITDLLLRIE HYLQPGVVLP VPHL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.164 176.300 -0.227 0.000 1.140 1 M CA 0.000 55.205 55.300 -0.158 0.000 0.988 1 M CB 0.000 32.498 32.600 -0.170 0.000 1.302 2 R N -0.039 120.247 120.500 -0.357 0.000 2.515 2 R HA 0.322 4.662 4.340 0.000 0.000 0.291 2 R C -1.292 174.551 176.300 -0.762 0.000 1.046 2 R CA -0.390 55.452 56.100 -0.431 0.000 0.914 2 R CB 1.700 31.818 30.300 -0.302 0.000 1.191 2 R HN 0.413 nan 8.270 nan 0.000 0.435 3 W N 5.148 126.084 121.300 -0.606 0.000 2.605 3 W HA 0.127 4.787 4.660 0.000 0.000 0.327 3 W C -0.518 175.647 176.519 -0.590 0.000 1.332 3 W CA 0.260 57.251 57.345 -0.591 0.000 1.403 3 W CB 0.053 29.274 29.460 -0.398 0.000 1.452 3 W HN 0.417 nan 8.180 nan 0.000 0.503 4 Y N 7.364 127.070 120.300 -0.990 0.000 2.316 4 Y HA 0.198 4.749 4.550 0.000 0.000 0.324 4 Y C -0.596 174.289 175.900 -1.692 0.000 1.267 4 Y CA -2.622 54.608 58.100 -1.450 0.000 1.311 4 Y CB -0.198 36.821 38.460 -2.401 0.000 1.267 4 Y HN 0.313 nan 8.280 nan 0.000 0.516 5 P HA -0.152 nan 4.420 nan 0.000 0.219 5 P C 0.852 177.824 177.300 -0.547 0.000 1.150 5 P CA 1.795 64.475 63.100 -0.700 0.000 0.814 5 P CB -0.105 31.425 31.700 -0.283 0.000 0.787 6 W N -0.011 121.041 121.300 -0.413 0.000 2.595 6 W HA 0.142 4.803 4.660 0.000 0.000 0.257 6 W C 1.617 177.959 176.519 -0.295 0.000 1.267 6 W CA 0.033 57.197 57.345 -0.301 0.000 1.300 6 W CB -1.828 27.459 29.460 -0.289 0.000 1.120 6 W HN -0.244 nan 8.180 nan 0.000 0.618 7 L N 1.892 122.731 121.223 -0.639 0.000 2.551 7 L HA -0.019 4.321 4.340 0.000 0.000 0.228 7 L C 2.840 179.575 176.870 -0.226 0.000 1.153 7 L CA 1.067 55.639 54.840 -0.445 0.000 0.851 7 L CB -0.628 40.927 42.059 -0.840 0.000 0.959 7 L HN 0.209 nan 8.230 nan 0.000 0.451 8 R N 0.283 120.615 120.500 -0.281 0.000 2.055 8 R HA -0.052 4.288 4.340 0.000 0.000 0.228 8 R C -0.600 175.795 176.300 0.157 0.000 1.143 8 R CA 0.634 56.760 56.100 0.044 0.000 0.945 8 R CB -2.232 28.089 30.300 0.035 0.000 0.841 8 R HN 0.118 nan 8.270 nan 0.000 0.429 9 P HA -0.155 nan 4.420 nan 0.000 0.217 9 P C 0.143 177.516 177.300 0.121 0.000 1.151 9 P CA 1.804 64.960 63.100 0.095 0.000 0.849 9 P CB -0.091 31.648 31.700 0.065 0.000 0.787 10 D N -1.787 118.702 120.400 0.149 0.000 2.123 10 D HA -0.112 4.528 4.640 0.000 0.000 0.200 10 D C 1.564 177.951 176.300 0.144 0.000 0.976 10 D CA 0.781 54.899 54.000 0.197 0.000 0.831 10 D CB -1.161 39.795 40.800 0.260 0.000 0.974 10 D HN 0.126 nan 8.370 nan 0.000 0.469 11 F N 1.613 121.579 119.950 0.026 0.000 2.269 11 F HA -0.109 4.418 4.527 0.000 0.000 0.301 11 F C 2.050 177.825 175.800 -0.042 0.000 1.082 11 F CA 1.161 59.159 58.000 -0.002 0.000 1.360 11 F CB 0.107 39.199 39.000 0.152 0.000 1.041 11 F HN -0.084 nan 8.300 nan 0.000 0.512 12 E N 0.871 121.188 120.200 0.194 0.000 2.015 12 E HA -0.302 4.048 4.350 0.000 0.000 0.191 12 E C 2.156 178.717 176.600 -0.065 0.000 0.991 12 E CA 1.707 58.171 56.400 0.106 0.000 0.802 12 E CB -0.185 29.594 29.700 0.132 0.000 0.759 12 E HN 0.518 nan 8.360 nan 0.000 0.447 13 K N 0.397 120.770 120.400 -0.045 0.000 2.283 13 K HA -0.075 4.245 4.320 0.000 0.000 0.202 13 K C 1.925 178.396 176.600 -0.214 0.000 1.048 13 K CA 1.097 57.336 56.287 -0.080 0.000 0.948 13 K CB -0.172 32.324 32.500 -0.006 0.000 0.742 13 K HN 0.193 nan 8.250 nan 0.000 0.458 14 L N 0.407 121.429 121.223 -0.334 0.000 2.395 14 L HA -0.013 4.327 4.340 0.000 0.000 0.218 14 L C 1.929 178.186 176.870 -1.023 0.000 1.130 14 L CA 0.227 54.701 54.840 -0.611 0.000 0.826 14 L CB 0.076 41.798 42.059 -0.562 0.000 0.941 14 L HN 0.096 nan 8.230 nan 0.000 0.451 15 V N -0.702 118.700 119.914 -0.852 0.000 2.949 15 V HA 0.058 4.179 4.120 0.000 0.000 0.245 15 V C 2.424 178.201 176.094 -0.529 0.000 1.086 15 V CA 1.113 62.859 62.300 -0.924 0.000 1.097 15 V CB 0.416 31.536 31.823 -1.172 0.000 0.762 15 V HN 0.368 nan 8.190 nan 0.000 0.470 16 A N 0.475 123.082 122.820 -0.355 0.000 2.178 16 A HA -0.152 4.168 4.320 0.000 0.000 0.218 16 A C 2.337 179.854 177.584 -0.111 0.000 1.157 16 A CA 2.005 53.940 52.037 -0.170 0.000 0.689 16 A CB -0.340 18.606 19.000 -0.090 0.000 0.787 16 A HN 0.686 nan 8.150 nan 0.000 0.465 17 S N -2.579 113.018 115.700 -0.173 0.000 2.497 17 S HA 0.079 4.549 4.470 0.000 0.000 0.221 17 S C 1.450 176.138 174.600 0.146 0.000 1.037 17 S CA 0.095 58.280 58.200 -0.024 0.000 0.920 17 S CB -0.475 62.705 63.200 -0.034 0.000 0.800 17 S HN 0.415 nan 8.310 nan 0.000 0.505 18 Y N 1.992 122.228 120.300 -0.106 0.000 2.546 18 Y HA 0.362 4.912 4.550 0.000 0.000 0.287 18 Y C 2.414 178.336 175.900 0.035 0.000 1.158 18 Y CA -0.195 57.840 58.100 -0.109 0.000 1.307 18 Y CB -0.583 37.715 38.460 -0.270 0.000 1.036 18 Y HN 0.496 nan 8.280 nan 0.000 0.532 19 Q N -0.726 119.174 119.800 0.166 0.000 2.390 19 Q HA 0.192 4.532 4.340 0.000 0.000 0.216 19 Q C 1.758 177.821 176.000 0.106 0.000 0.916 19 Q CA 0.638 56.526 55.803 0.140 0.000 0.911 19 Q CB 0.226 29.005 28.738 0.069 0.000 1.035 19 Q HN 0.237 nan 8.270 nan 0.000 0.541 20 A N -0.655 122.221 122.820 0.092 0.000 2.345 20 A HA 0.418 4.738 4.320 0.000 0.000 0.225 20 A C 1.304 178.956 177.584 0.112 0.000 1.243 20 A CA 0.753 52.841 52.037 0.085 0.000 0.875 20 A CB -0.088 18.948 19.000 0.060 0.000 0.929 20 A HN 0.570 nan 8.150 nan 0.000 0.502 21 G N 0.125 109.022 108.800 0.162 0.000 2.284 21 G HA2 -0.314 3.646 3.960 0.000 0.000 0.247 21 G HA3 -0.314 3.646 3.960 0.000 0.000 0.247 21 G C 1.070 176.103 174.900 0.222 0.000 1.012 21 G CA 0.338 45.552 45.100 0.190 0.000 0.618 21 G HN 0.447 nan 8.290 nan 0.000 0.521 22 R N 1.784 122.400 120.500 0.193 0.000 2.377 22 R HA 0.090 4.430 4.340 0.000 0.000 0.207 22 R C 1.583 178.061 176.300 0.296 0.000 1.075 22 R CA 0.497 56.714 56.100 0.195 0.000 1.035 22 R CB -1.177 29.206 30.300 0.138 0.000 0.857 22 R HN 0.766 nan 8.270 nan 0.000 0.475 23 G N 0.939 110.006 108.800 0.444 0.000 2.305 23 G HA2 -0.071 3.889 3.960 0.000 0.000 0.243 23 G HA3 -0.071 3.889 3.960 0.000 0.000 0.243 23 G C -0.937 174.409 174.900 0.743 0.000 1.288 23 G CA -0.094 45.438 45.100 0.720 0.000 0.901 23 G HN 0.341 nan 8.290 nan 0.000 0.516 24 H N 1.836 121.273 119.070 0.611 0.000 2.705 24 H HA 0.178 4.734 4.556 0.000 0.000 0.291 24 H C 1.859 177.416 175.328 0.383 0.000 1.085 24 H CA -0.770 55.506 56.048 0.380 0.000 1.357 24 H CB 0.523 30.392 29.762 0.179 0.000 1.419 24 H HN 0.741 nan 8.280 nan 0.000 0.462 25 H N 2.686 121.867 119.070 0.184 0.000 2.539 25 H HA -0.053 4.503 4.556 0.000 0.000 0.292 25 H C -0.230 175.204 175.328 0.177 0.000 1.069 25 H CA 0.781 56.837 56.048 0.013 0.000 1.244 25 H CB -0.205 29.363 29.762 -0.323 0.000 1.365 25 H HN 0.413 nan 8.280 nan 0.000 0.575 26 A N 1.016 123.911 122.820 0.125 0.000 2.414 26 A HA 0.524 4.844 4.320 0.000 0.000 0.286 26 A C -1.480 176.182 177.584 0.131 0.000 1.073 26 A CA -0.728 51.376 52.037 0.112 0.000 0.727 26 A CB 1.514 20.493 19.000 -0.036 0.000 1.215 26 A HN 0.185 nan 8.150 nan 0.000 0.430 27 L N 2.889 124.222 121.223 0.183 0.000 2.376 27 L HA 0.747 5.087 4.340 0.000 0.000 0.275 27 L C -1.374 175.662 176.870 0.278 0.000 0.987 27 L CA -0.658 54.330 54.840 0.248 0.000 0.828 27 L CB 1.725 44.060 42.059 0.461 0.000 1.249 27 L HN 0.680 nan 8.230 nan 0.000 0.409 28 L N 6.249 127.587 121.223 0.192 0.000 2.280 28 L HA 0.643 4.983 4.340 0.000 0.000 0.287 28 L C -1.165 175.827 176.870 0.203 0.000 1.023 28 L CA 0.032 54.988 54.840 0.192 0.000 0.819 28 L CB 1.062 43.197 42.059 0.128 0.000 1.212 28 L HN 0.520 nan 8.230 nan 0.000 0.420 29 I N 4.665 125.365 120.570 0.217 0.000 2.354 29 I HA 0.393 4.563 4.170 0.000 0.000 0.292 29 I C -0.182 176.059 176.117 0.207 0.000 0.989 29 I CA -0.056 61.367 61.300 0.204 0.000 1.188 29 I CB 1.783 39.870 38.000 0.145 0.000 1.342 29 I HN 0.703 nan 8.210 nan 0.000 0.457 30 Q N 6.449 126.388 119.800 0.233 0.000 2.293 30 Q HA 0.917 5.257 4.340 0.000 0.000 0.261 30 Q C -1.312 174.840 176.000 0.254 0.000 0.960 30 Q CA -0.756 55.182 55.803 0.225 0.000 0.882 30 Q CB 2.172 31.038 28.738 0.214 0.000 1.275 30 Q HN 0.733 nan 8.270 nan 0.000 0.445 31 A N 3.345 126.286 122.820 0.201 0.000 2.605 31 A HA 0.469 4.789 4.320 0.000 0.000 0.294 31 A C -1.075 176.593 177.584 0.139 0.000 1.062 31 A CA -0.942 51.197 52.037 0.170 0.000 0.682 31 A CB 1.030 20.108 19.000 0.130 0.000 1.278 31 A HN 0.793 nan 8.150 nan 0.000 0.410 32 L N 2.196 123.486 121.223 0.111 0.000 2.479 32 L HA 0.262 4.602 4.340 0.000 0.000 0.270 32 L C -1.576 175.345 176.870 0.085 0.000 1.236 32 L CA -1.315 53.576 54.840 0.084 0.000 0.823 32 L CB 0.205 42.293 42.059 0.048 0.000 1.098 32 L HN 0.542 nan 8.230 nan 0.000 0.500 33 P HA -0.014 nan 4.420 nan 0.000 0.270 33 P C 0.366 177.728 177.300 0.103 0.000 1.223 33 P CA 0.201 63.359 63.100 0.097 0.000 0.785 33 P CB 0.474 32.224 31.700 0.083 0.000 0.923 34 G N 2.072 110.958 108.800 0.145 0.000 2.390 34 G HA2 -0.246 3.714 3.960 0.000 0.000 0.299 34 G HA3 -0.246 3.714 3.960 0.000 0.000 0.299 34 G C 0.637 175.624 174.900 0.144 0.000 1.002 34 G CA 0.057 45.262 45.100 0.175 0.000 0.979 34 G HN 0.478 nan 8.290 nan 0.000 0.513 35 M N -0.300 119.408 119.600 0.180 0.000 2.356 35 M HA 0.284 4.765 4.480 0.000 0.000 0.262 35 M C 1.721 178.311 176.300 0.483 0.000 1.097 35 M CA 1.016 56.417 55.300 0.170 0.000 0.991 35 M CB -0.347 32.287 32.600 0.057 0.000 1.450 35 M HN 1.406 nan 8.290 nan 0.000 0.495 36 G N 1.289 110.391 108.800 0.503 0.000 2.132 36 G HA2 -0.265 3.695 3.960 0.000 0.000 0.228 36 G HA3 -0.265 3.695 3.960 0.000 0.000 0.228 36 G C 0.587 175.622 174.900 0.226 0.000 1.000 36 G CA 0.614 46.000 45.100 0.476 0.000 0.693 36 G HN 0.416 nan 8.290 nan 0.000 0.515 37 D N 0.325 120.857 120.400 0.219 0.000 2.123 37 D HA -0.094 4.546 4.640 0.000 0.000 0.196 37 D C 1.817 178.197 176.300 0.134 0.000 0.992 37 D CA 1.582 55.682 54.000 0.167 0.000 0.833 37 D CB -0.066 40.851 40.800 0.194 0.000 0.954 37 D HN 0.342 nan 8.370 nan 0.000 0.455 38 D N -0.226 120.274 120.400 0.167 0.000 2.120 38 D HA -0.163 4.477 4.640 0.000 0.000 0.191 38 D C 1.887 178.172 176.300 -0.024 0.000 0.994 38 D CA 2.204 56.291 54.000 0.146 0.000 0.838 38 D CB -0.631 40.259 40.800 0.151 0.000 0.976 38 D HN 0.215 nan 8.370 nan 0.000 0.447 39 A N -0.105 122.693 122.820 -0.037 0.000 2.019 39 A HA -0.130 4.190 4.320 0.000 0.000 0.219 39 A C 2.201 179.820 177.584 0.057 0.000 1.164 39 A CA 1.185 53.197 52.037 -0.042 0.000 0.644 39 A CB -0.636 18.308 19.000 -0.095 0.000 0.805 39 A HN 0.371 nan 8.150 nan 0.000 0.449 40 L N -0.167 121.071 121.223 0.024 0.000 2.072 40 L HA -0.077 4.263 4.340 0.000 0.000 0.205 40 L C 2.113 178.907 176.870 -0.127 0.000 1.079 40 L CA 1.438 56.309 54.840 0.051 0.000 0.752 40 L CB -0.369 41.699 42.059 0.015 0.000 0.906 40 L HN 0.327 nan 8.230 nan 0.000 0.436 41 I N -1.152 119.223 120.570 -0.326 0.000 2.142 41 I HA -0.338 3.832 4.170 0.000 0.000 0.240 41 I C 2.510 178.310 176.117 -0.527 0.000 1.078 41 I CA 1.721 62.617 61.300 -0.673 0.000 1.343 41 I CB -1.522 35.819 38.000 -1.098 0.000 1.046 41 I HN 0.326 nan 8.210 nan 0.000 0.405 42 Y N 2.002 121.984 120.300 -0.530 0.000 2.128 42 Y HA -0.273 4.277 4.550 0.000 0.000 0.284 42 Y C 2.679 178.480 175.900 -0.166 0.000 1.154 42 Y CA 2.319 60.243 58.100 -0.293 0.000 1.149 42 Y CB -0.215 38.096 38.460 -0.248 0.000 0.976 42 Y HN 0.143 nan 8.280 nan 0.000 0.505 43 A N -0.056 122.836 122.820 0.120 0.000 1.972 43 A HA -0.168 4.153 4.320 0.000 0.000 0.219 43 A C 2.278 180.007 177.584 0.243 0.000 1.169 43 A CA 1.752 53.849 52.037 0.101 0.000 0.635 43 A CB -1.007 17.998 19.000 0.008 0.000 0.810 43 A HN 0.596 nan 8.150 nan 0.000 0.446 44 L N 0.093 121.365 121.223 0.082 0.000 2.072 44 L HA -0.138 4.202 4.340 0.000 0.000 0.205 44 L C 3.011 179.882 176.870 0.000 0.000 1.079 44 L CA 1.471 56.270 54.840 -0.069 0.000 0.752 44 L CB -0.322 41.523 42.059 -0.357 0.000 0.906 44 L HN 0.601 nan 8.230 nan 0.000 0.436 45 S N -0.681 114.980 115.700 -0.064 0.000 2.402 45 S HA -0.132 4.338 4.470 0.000 0.000 0.229 45 S C 1.982 176.560 174.600 -0.036 0.000 1.021 45 S CA 0.448 58.674 58.200 0.043 0.000 0.974 45 S CB -0.341 62.941 63.200 0.136 0.000 0.800 45 S HN 0.326 nan 8.310 nan 0.000 0.484 46 R N 0.206 120.632 120.500 -0.124 0.000 2.189 46 R HA 0.032 4.372 4.340 0.000 0.000 0.223 46 R C 1.914 178.183 176.300 -0.051 0.000 1.092 46 R CA 1.165 57.165 56.100 -0.167 0.000 0.989 46 R CB -0.931 29.243 30.300 -0.210 0.000 0.876 46 R HN 0.708 nan 8.270 nan 0.000 0.457 47 Y N 0.897 121.153 120.300 -0.073 0.000 2.286 47 Y HA 0.002 4.552 4.550 0.000 0.000 0.293 47 Y C 1.927 177.784 175.900 -0.071 0.000 1.124 47 Y CA 1.151 59.223 58.100 -0.047 0.000 1.178 47 Y CB -0.032 38.414 38.460 -0.024 0.000 1.010 47 Y HN -0.122 nan 8.280 nan 0.000 0.536 48 L N -0.577 120.653 121.223 0.012 0.000 2.341 48 L HA -0.033 4.307 4.340 0.000 0.000 0.214 48 L C 0.854 177.670 176.870 -0.090 0.000 1.115 48 L CA 0.163 54.947 54.840 -0.093 0.000 0.820 48 L CB -0.087 41.875 42.059 -0.161 0.000 0.944 48 L HN 0.161 nan 8.230 nan 0.000 0.452 49 L N -0.389 120.772 121.223 -0.104 0.000 2.783 49 L HA 0.131 4.471 4.340 0.000 0.000 0.236 49 L C 0.259 177.038 176.870 -0.151 0.000 1.225 49 L CA 0.168 54.926 54.840 -0.136 0.000 1.026 49 L CB -0.067 41.839 42.059 -0.255 0.000 1.314 49 L HN 0.167 nan 8.230 nan 0.000 0.489 50 C N -0.485 118.724 119.300 -0.152 0.000 2.319 50 C HA 0.299 4.759 4.460 0.000 0.000 0.335 50 C C 1.764 176.697 174.990 -0.096 0.000 1.274 50 C CA -0.608 58.328 59.018 -0.137 0.000 1.806 50 C CB 0.859 28.488 27.740 -0.185 0.000 2.329 50 C HN 0.543 nan 8.230 nan 0.000 0.524 51 Q N 2.117 121.886 119.800 -0.052 0.000 2.137 51 Q HA 0.013 4.353 4.340 0.000 0.000 0.198 51 Q C 0.258 176.236 176.000 -0.038 0.000 0.960 51 Q CA 1.361 57.149 55.803 -0.027 0.000 0.847 51 Q CB 0.005 28.743 28.738 0.000 0.000 0.915 51 Q HN 0.813 nan 8.270 nan 0.000 0.448 52 Q N 1.319 121.094 119.800 -0.042 0.000 3.075 52 Q HA 0.287 4.627 4.340 0.000 0.000 0.318 52 Q C -2.384 173.583 176.000 -0.055 0.000 0.907 52 Q CA -1.498 54.282 55.803 -0.037 0.000 0.882 52 Q CB 1.542 30.274 28.738 -0.009 0.000 1.386 52 Q HN 0.108 nan 8.270 nan 0.000 0.408 53 P HA -0.072 nan 4.420 nan 0.000 0.269 53 P C -0.262 177.002 177.300 -0.060 0.000 1.209 53 P CA 0.226 63.248 63.100 -0.129 0.000 0.776 53 P CB 0.994 32.530 31.700 -0.274 0.000 0.876 54 Q N 0.863 120.649 119.800 -0.023 0.000 2.246 54 Q HA 0.266 4.606 4.340 0.000 0.000 0.202 54 Q C 1.133 177.164 176.000 0.051 0.000 0.883 54 Q CA 0.399 56.211 55.803 0.016 0.000 0.952 54 Q CB 0.434 29.186 28.738 0.024 0.000 1.078 54 Q HN 0.871 nan 8.270 nan 0.000 0.493 55 G N 0.120 108.953 108.800 0.054 0.000 2.906 55 G HA2 -0.204 3.756 3.960 0.000 0.000 0.196 55 G HA3 -0.204 3.756 3.960 0.000 0.000 0.196 55 G C 0.612 175.571 174.900 0.097 0.000 2.215 55 G CA -0.294 44.855 45.100 0.082 0.000 1.518 55 G HN 0.363 nan 8.290 nan 0.000 0.495 56 H N 0.612 119.793 119.070 0.186 0.000 2.885 56 H HA 0.362 4.918 4.556 0.000 0.000 0.260 56 H C 0.883 176.403 175.328 0.320 0.000 0.985 56 H CA 1.241 57.434 56.048 0.241 0.000 1.210 56 H CB 1.447 31.288 29.762 0.131 0.000 1.466 56 H HN 0.294 nan 8.280 nan 0.000 0.493 57 K N -0.021 120.556 120.400 0.295 0.000 2.283 57 K HA 0.377 4.697 4.320 0.000 0.000 0.257 57 K C -0.362 176.272 176.600 0.056 0.000 1.066 57 K CA -0.600 55.796 56.287 0.182 0.000 0.891 57 K CB 1.835 34.358 32.500 0.039 0.000 1.438 57 K HN -0.152 nan 8.250 nan 0.000 0.464 58 S N -0.740 114.952 115.700 -0.013 0.000 2.661 58 S HA 0.119 4.589 4.470 0.000 0.000 0.265 58 S C 1.121 175.686 174.600 -0.058 0.000 1.225 58 S CA -0.223 57.937 58.200 -0.066 0.000 0.986 58 S CB 0.420 63.563 63.200 -0.095 0.000 1.008 58 S HN 0.779 nan 8.310 nan 0.000 0.565 59 C N -1.460 117.804 119.300 -0.059 0.000 2.518 59 C HA 0.587 5.048 4.460 0.000 0.000 0.283 59 C C 1.955 176.861 174.990 -0.139 0.000 1.351 59 C CA 0.173 59.168 59.018 -0.038 0.000 1.745 59 C CB -1.369 26.393 27.740 0.038 0.000 2.107 59 C HN 1.156 nan 8.230 nan 0.000 0.502 60 G N 0.241 108.944 108.800 -0.162 0.000 2.232 60 G HA2 -0.243 3.717 3.960 0.000 0.000 0.226 60 G HA3 -0.243 3.717 3.960 0.000 0.000 0.226 60 G C 0.463 175.192 174.900 -0.285 0.000 0.996 60 G CA 0.784 45.731 45.100 -0.254 0.000 0.626 60 G HN 0.667 nan 8.290 nan 0.000 0.509 61 H N 0.175 119.225 119.070 -0.034 0.000 2.337 61 H HA 0.269 4.825 4.556 0.000 0.000 0.311 61 H C 2.408 177.723 175.328 -0.023 0.000 1.054 61 H CA 0.672 56.705 56.048 -0.026 0.000 1.385 61 H CB -0.543 29.206 29.762 -0.022 0.000 1.437 61 H HN 0.935 nan 8.280 nan 0.000 0.553 62 C N 2.460 121.826 119.300 0.110 0.000 2.624 62 C HA -0.120 4.340 4.460 0.000 0.000 0.396 62 C C 2.026 177.038 174.990 0.037 0.000 1.305 62 C CA -0.406 58.643 59.018 0.052 0.000 1.728 62 C CB 0.428 28.181 27.740 0.022 0.000 2.628 62 C HN 0.613 nan 8.230 nan 0.000 0.622 63 R N 2.680 123.204 120.500 0.039 0.000 2.140 63 R HA -0.123 4.217 4.340 0.000 0.000 0.250 63 R C 2.387 178.738 176.300 0.086 0.000 1.150 63 R CA 2.236 58.366 56.100 0.050 0.000 0.966 63 R CB -0.922 29.404 30.300 0.043 0.000 0.869 63 R HN 1.003 nan 8.270 nan 0.000 0.445 64 G N 0.528 109.380 108.800 0.086 0.000 2.484 64 G HA2 -0.288 3.673 3.960 0.000 0.000 0.215 64 G HA3 -0.288 3.673 3.960 0.000 0.000 0.215 64 G C 1.544 176.415 174.900 -0.048 0.000 1.219 64 G CA 1.009 46.149 45.100 0.066 0.000 0.791 64 G HN 0.375 nan 8.290 nan 0.000 0.550 65 C N -0.038 119.223 119.300 -0.066 0.000 2.401 65 C HA -0.105 4.355 4.460 0.000 0.000 0.276 65 C C 2.819 177.765 174.990 -0.073 0.000 1.233 65 C CA 1.342 60.303 59.018 -0.095 0.000 1.753 65 C CB -0.916 26.772 27.740 -0.088 0.000 2.029 65 C HN 0.620 nan 8.230 nan 0.000 0.478 66 Q N -0.053 119.731 119.800 -0.027 0.000 2.020 66 Q HA -0.079 4.261 4.340 0.000 0.000 0.198 66 Q C 2.151 178.150 176.000 -0.001 0.000 0.974 66 Q CA 1.262 57.057 55.803 -0.014 0.000 0.829 66 Q CB -0.182 28.562 28.738 0.011 0.000 0.894 66 Q HN 0.653 nan 8.270 nan 0.000 0.433 67 L N 0.291 121.540 121.223 0.043 0.000 2.353 67 L HA -0.170 4.170 4.340 0.000 0.000 0.220 67 L C 2.316 179.210 176.870 0.039 0.000 1.133 67 L CA 0.281 55.169 54.840 0.079 0.000 0.798 67 L CB -0.151 42.014 42.059 0.177 0.000 0.922 67 L HN 0.347 nan 8.230 nan 0.000 0.445 68 M N -1.002 118.567 119.600 -0.052 0.000 2.160 68 M HA -0.108 4.372 4.480 0.000 0.000 0.264 68 M C 2.226 178.439 176.300 -0.145 0.000 1.073 68 M CA 1.585 56.768 55.300 -0.196 0.000 1.142 68 M CB -0.269 32.165 32.600 -0.276 0.000 1.358 68 M HN 0.044 nan 8.290 nan 0.000 0.422 69 Q N -0.687 119.059 119.800 -0.090 0.000 2.291 69 Q HA 0.064 4.404 4.340 0.000 0.000 0.205 69 Q C 1.618 177.601 176.000 -0.027 0.000 0.970 69 Q CA 1.412 57.183 55.803 -0.052 0.000 0.876 69 Q CB -0.341 28.366 28.738 -0.052 0.000 0.935 69 Q HN 0.556 nan 8.270 nan 0.000 0.455 70 A N -0.844 121.962 122.820 -0.024 0.000 2.275 70 A HA 0.383 4.703 4.320 0.000 0.000 0.212 70 A C 1.563 179.144 177.584 -0.004 0.000 1.201 70 A CA 1.058 53.091 52.037 -0.006 0.000 0.843 70 A CB -0.073 18.929 19.000 0.003 0.000 0.873 70 A HN 0.389 nan 8.150 nan 0.000 0.492 71 G N -0.404 108.377 108.800 -0.032 0.000 4.148 71 G HA2 -0.345 3.615 3.960 0.000 0.000 0.221 71 G HA3 -0.345 3.615 3.960 0.000 0.000 0.221 71 G C 0.689 175.572 174.900 -0.028 0.000 1.373 71 G CA 0.655 45.727 45.100 -0.046 0.000 0.940 71 G HN 0.916 nan 8.290 nan 0.000 0.610 72 T N 1.867 116.435 114.554 0.024 0.000 2.831 72 T HA 0.442 4.793 4.350 0.000 0.000 0.291 72 T C -0.072 174.676 174.700 0.080 0.000 0.981 72 T CA 1.347 63.478 62.100 0.051 0.000 1.174 72 T CB 0.750 69.640 68.868 0.036 0.000 0.929 72 T HN 0.839 nan 8.240 nan 0.000 0.532 73 H N 2.455 121.506 119.070 -0.032 0.000 2.996 73 H HA 0.385 4.941 4.556 0.000 0.000 0.368 73 H C -2.340 172.941 175.328 -0.078 0.000 1.185 73 H CA -1.751 54.266 56.048 -0.051 0.000 1.160 73 H CB 1.908 31.627 29.762 -0.071 0.000 1.820 73 H HN 0.228 nan 8.280 nan 0.000 0.547 74 P HA 0.098 nan 4.420 nan 0.000 0.245 74 P C -0.213 176.994 177.300 -0.155 0.000 1.212 74 P CA 0.684 63.650 63.100 -0.223 0.000 0.774 74 P CB 0.524 32.085 31.700 -0.232 0.000 0.999 75 D N -3.389 117.005 120.400 -0.011 0.000 2.498 75 D HA 0.052 4.692 4.640 0.000 0.000 0.223 75 D C -0.187 175.899 176.300 -0.358 0.000 1.125 75 D CA -0.089 53.886 54.000 -0.040 0.000 0.835 75 D CB 0.154 41.120 40.800 0.277 0.000 1.086 75 D HN 0.174 nan 8.370 nan 0.000 0.510 76 Y N 1.285 121.328 120.300 -0.428 0.000 2.326 76 Y HA 0.299 4.849 4.550 0.000 0.000 0.337 76 Y C -1.225 174.373 175.900 -0.503 0.000 1.023 76 Y CA -0.526 57.381 58.100 -0.321 0.000 1.143 76 Y CB 0.363 38.740 38.460 -0.139 0.000 1.183 76 Y HN -0.232 nan 8.280 nan 0.000 0.485 77 Y N 3.453 123.614 120.300 -0.230 0.000 2.327 77 Y HA 0.304 4.854 4.550 0.000 0.000 0.325 77 Y C -0.108 175.670 175.900 -0.204 0.000 0.999 77 Y CA -1.157 56.866 58.100 -0.129 0.000 1.195 77 Y CB 1.537 39.938 38.460 -0.097 0.000 1.132 77 Y HN 0.451 nan 8.280 nan 0.000 0.455 78 T N 5.224 119.804 114.554 0.043 0.000 2.723 78 T HA 0.248 4.598 4.350 0.000 0.000 0.297 78 T C -0.005 174.679 174.700 -0.027 0.000 0.925 78 T CA -0.327 61.784 62.100 0.018 0.000 1.030 78 T CB 0.123 69.078 68.868 0.145 0.000 0.905 78 T HN 0.315 nan 8.240 nan 0.000 0.502 79 L N 4.092 125.250 121.223 -0.108 0.000 2.598 79 L HA 0.429 4.769 4.340 0.000 0.000 0.241 79 L C 0.894 177.676 176.870 -0.147 0.000 1.244 79 L CA -0.135 54.648 54.840 -0.095 0.000 1.198 79 L CB -0.772 41.247 42.059 -0.068 0.000 1.448 79 L HN 0.709 nan 8.230 nan 0.000 0.406 80 A N 2.533 125.275 122.820 -0.130 0.000 2.371 80 A HA 0.640 4.960 4.320 0.000 0.000 0.257 80 A C -2.004 175.537 177.584 -0.072 0.000 1.089 80 A CA -0.930 51.029 52.037 -0.129 0.000 0.794 80 A CB -0.312 18.631 19.000 -0.095 0.000 1.029 80 A HN 0.343 nan 8.150 nan 0.000 0.488 81 P HA 0.084 nan 4.420 nan 0.000 0.270 81 P C -0.583 176.704 177.300 -0.022 0.000 1.223 81 P CA -0.187 62.892 63.100 -0.035 0.000 0.785 81 P CB 0.342 32.023 31.700 -0.031 0.000 0.923 82 E N 0.773 120.966 120.200 -0.013 0.000 2.585 82 E HA -0.081 4.269 4.350 0.000 0.000 0.252 82 E C 0.224 176.822 176.600 -0.004 0.000 0.981 82 E CA 0.220 56.617 56.400 -0.005 0.000 0.943 82 E CB 0.040 29.739 29.700 -0.003 0.000 0.923 82 E HN 0.185 nan 8.360 nan 0.000 0.486 83 K N 2.246 122.646 120.400 -0.000 0.000 2.405 83 K HA -0.016 4.304 4.320 0.000 0.000 0.276 83 K C 0.746 177.348 176.600 0.004 0.000 1.099 83 K CA 1.326 57.615 56.287 0.003 0.000 1.120 83 K CB -0.160 32.344 32.500 0.008 0.000 0.877 83 K HN 0.672 nan 8.250 nan 0.000 0.472 84 G N 3.825 112.626 108.800 0.003 0.000 2.799 84 G HA2 -0.206 3.754 3.960 0.000 0.000 0.200 84 G HA3 -0.206 3.754 3.960 0.000 0.000 0.200 84 G C -0.481 174.419 174.900 0.001 0.000 1.206 84 G CA -0.333 44.769 45.100 0.003 0.000 0.827 84 G HN 0.530 nan 8.290 nan 0.000 0.511 85 K N 0.961 121.360 120.400 -0.000 0.000 2.098 85 K HA 0.449 4.769 4.320 0.000 0.000 0.257 85 K C 0.066 176.664 176.600 -0.004 0.000 0.999 85 K CA -0.607 55.679 56.287 -0.002 0.000 0.924 85 K CB 0.617 33.116 32.500 -0.002 0.000 1.028 85 K HN 0.143 nan 8.250 nan 0.000 0.466 86 N N 1.196 119.894 118.700 -0.004 0.000 2.362 86 N HA -0.020 4.720 4.740 0.000 0.000 0.204 86 N C -0.131 175.375 175.510 -0.006 0.000 1.166 86 N CA 0.264 53.311 53.050 -0.005 0.000 0.831 86 N CB 0.270 38.754 38.487 -0.006 0.000 1.008 86 N HN 0.665 nan 8.380 nan 0.000 0.472 87 T N -3.090 111.460 114.554 -0.006 0.000 2.804 87 T HA 0.630 4.980 4.350 0.000 0.000 0.290 87 T C -0.475 174.220 174.700 -0.007 0.000 1.099 87 T CA -0.833 61.264 62.100 -0.006 0.000 1.011 87 T CB 1.865 70.731 68.868 -0.003 0.000 1.291 87 T HN -0.058 nan 8.240 nan 0.000 0.523 88 L N -0.090 121.129 121.223 -0.006 0.000 2.322 88 L HA 0.839 5.179 4.340 0.000 0.000 0.269 88 L C 0.358 177.226 176.870 -0.002 0.000 1.012 88 L CA -0.569 54.267 54.840 -0.007 0.000 0.815 88 L CB 1.624 43.677 42.059 -0.009 0.000 1.295 88 L HN 1.072 nan 8.230 nan 0.000 0.438 89 G N 0.902 109.701 108.800 -0.002 0.000 2.417 89 G HA2 0.442 4.402 3.960 0.000 0.000 0.334 89 G HA3 0.442 4.402 3.960 0.000 0.000 0.334 89 G C 0.560 175.462 174.900 0.002 0.000 1.150 89 G CA -0.493 44.607 45.100 0.000 0.000 0.923 89 G HN 0.532 nan 8.290 nan 0.000 0.485 90 V N 1.008 120.924 119.914 0.002 0.000 2.720 90 V HA -0.131 3.989 4.120 0.000 0.000 0.256 90 V C 2.084 178.179 176.094 0.002 0.000 1.082 90 V CA 1.972 64.274 62.300 0.003 0.000 1.101 90 V CB -0.579 31.245 31.823 0.001 0.000 0.693 90 V HN 0.709 nan 8.190 nan 0.000 0.479 91 D N 1.635 122.036 120.400 0.001 0.000 2.084 91 D HA -0.130 4.510 4.640 0.000 0.000 0.199 91 D C 2.342 178.641 176.300 -0.001 0.000 0.981 91 D CA 1.552 55.552 54.000 -0.000 0.000 0.841 91 D CB -0.326 40.474 40.800 0.000 0.000 0.997 91 D HN 0.450 nan 8.370 nan 0.000 0.454 92 A N 1.564 124.384 122.820 -0.000 0.000 1.903 92 A HA -0.212 4.108 4.320 0.000 0.000 0.219 92 A C 2.677 180.259 177.584 -0.004 0.000 1.191 92 A CA 2.151 54.187 52.037 -0.001 0.000 0.638 92 A CB -1.092 17.907 19.000 -0.002 0.000 0.823 92 A HN 0.168 nan 8.150 nan 0.000 0.451 93 V N -0.043 119.873 119.914 0.003 0.000 2.233 93 V HA -0.281 3.839 4.120 0.000 0.000 0.247 93 V C 2.695 178.790 176.094 0.003 0.000 1.050 93 V CA 2.149 64.457 62.300 0.012 0.000 1.010 93 V CB -0.914 30.923 31.823 0.024 0.000 0.637 93 V HN 0.473 nan 8.190 nan 0.000 0.444 94 R N 0.284 120.783 120.500 -0.002 0.000 2.103 94 R HA -0.181 4.159 4.340 0.000 0.000 0.242 94 R C 2.141 178.429 176.300 -0.020 0.000 1.142 94 R CA 1.676 57.770 56.100 -0.009 0.000 0.960 94 R CB -0.635 29.660 30.300 -0.008 0.000 0.858 94 R HN 0.678 nan 8.270 nan 0.000 0.439 95 E N -0.048 120.139 120.200 -0.021 0.000 2.418 95 E HA -0.060 4.290 4.350 0.000 0.000 0.197 95 E C 1.578 178.142 176.600 -0.060 0.000 1.026 95 E CA 0.604 56.986 56.400 -0.029 0.000 0.862 95 E CB 0.274 29.965 29.700 -0.014 0.000 0.799 95 E HN 0.092 nan 8.360 nan 0.000 0.518 96 V N 0.175 120.043 119.914 -0.078 0.000 3.431 96 V HA -0.073 4.047 4.120 0.000 0.000 0.253 96 V C 2.014 178.015 176.094 -0.156 0.000 1.184 96 V CA 1.020 63.218 62.300 -0.170 0.000 1.104 96 V CB 0.326 32.050 31.823 -0.165 0.000 0.799 96 V HN 0.215 nan 8.190 nan 0.000 0.462 97 T N 1.431 115.948 114.554 -0.061 0.000 2.643 97 T HA -0.209 4.142 4.350 0.000 0.000 0.264 97 T C 1.761 176.427 174.700 -0.056 0.000 1.045 97 T CA 2.012 64.097 62.100 -0.024 0.000 1.155 97 T CB -0.261 68.602 68.868 -0.009 0.000 0.863 97 T HN 0.805 nan 8.240 nan 0.000 0.420 98 E N 1.234 121.400 120.200 -0.057 0.000 2.338 98 E HA -0.103 4.247 4.350 0.000 0.000 0.197 98 E C 2.051 178.608 176.600 -0.071 0.000 1.007 98 E CA 0.839 57.206 56.400 -0.056 0.000 0.849 98 E CB -0.170 29.506 29.700 -0.040 0.000 0.774 98 E HN 0.375 nan 8.360 nan 0.000 0.506 99 K N 0.889 121.225 120.400 -0.107 0.000 2.155 99 K HA -0.004 4.316 4.320 0.000 0.000 0.203 99 K C 1.950 178.464 176.600 -0.143 0.000 1.052 99 K CA 0.636 56.845 56.287 -0.131 0.000 0.948 99 K CB 0.106 32.470 32.500 -0.226 0.000 0.728 99 K HN 0.191 nan 8.250 nan 0.000 0.448 100 L N 0.150 121.273 121.223 -0.166 0.000 2.446 100 L HA 0.016 4.357 4.340 0.000 0.000 0.219 100 L C 1.173 178.002 176.870 -0.068 0.000 1.116 100 L CA 0.395 55.172 54.840 -0.105 0.000 0.844 100 L CB -0.134 41.874 42.059 -0.085 0.000 0.970 100 L HN 0.200 nan 8.230 nan 0.000 0.457 101 N N 0.235 118.889 118.700 -0.077 0.000 2.573 101 N HA -0.109 4.631 4.740 0.000 0.000 0.187 101 N C 0.152 175.587 175.510 -0.125 0.000 1.107 101 N CA 0.363 53.359 53.050 -0.089 0.000 0.918 101 N CB 0.219 38.661 38.487 -0.074 0.000 0.966 101 N HN 0.509 nan 8.380 nan 0.000 0.448 102 E N 0.052 120.188 120.200 -0.106 0.000 2.227 102 E HA 0.197 4.547 4.350 0.000 0.000 0.268 102 E C -0.779 175.767 176.600 -0.089 0.000 0.907 102 E CA -0.841 55.480 56.400 -0.131 0.000 0.786 102 E CB 0.889 30.563 29.700 -0.043 0.000 1.191 102 E HN 0.137 nan 8.360 nan 0.000 0.411 103 H N 0.765 119.844 119.070 0.016 0.000 3.134 103 H HA -0.055 4.501 4.556 0.000 0.000 0.326 103 H C 0.119 175.473 175.328 0.044 0.000 1.017 103 H CA 0.843 56.905 56.048 0.024 0.000 1.359 103 H CB 0.335 30.106 29.762 0.016 0.000 1.300 103 H HN 0.649 nan 8.280 nan 0.000 0.596 104 A N 4.446 127.378 122.820 0.186 0.000 2.492 104 A HA 0.013 4.333 4.320 0.000 0.000 0.254 104 A C 1.555 179.205 177.584 0.111 0.000 1.091 104 A CA -0.323 51.803 52.037 0.148 0.000 0.768 104 A CB 0.113 19.199 19.000 0.143 0.000 1.028 104 A HN 0.806 nan 8.150 nan 0.000 0.498 105 R N 1.527 122.076 120.500 0.082 0.000 2.139 105 R HA -0.156 4.184 4.340 0.000 0.000 0.243 105 R C 0.485 176.790 176.300 0.009 0.000 1.145 105 R CA 1.348 57.468 56.100 0.032 0.000 0.976 105 R CB -0.246 30.050 30.300 -0.006 0.000 0.866 105 R HN 0.652 nan 8.270 nan 0.000 0.449 106 L N -0.625 120.610 121.223 0.019 0.000 2.667 106 L HA 0.250 4.590 4.340 0.000 0.000 0.232 106 L C 0.458 177.356 176.870 0.047 0.000 1.138 106 L CA 0.339 55.194 54.840 0.026 0.000 0.921 106 L CB 0.673 42.762 42.059 0.050 0.000 1.180 106 L HN 0.281 nan 8.230 nan 0.000 0.487 107 G N -0.246 108.586 108.800 0.054 0.000 2.438 107 G HA2 0.093 4.053 3.960 0.000 0.000 0.272 107 G HA3 0.093 4.053 3.960 0.000 0.000 0.272 107 G C 0.359 175.295 174.900 0.061 0.000 0.991 107 G CA 0.217 45.347 45.100 0.049 0.000 1.348 107 G HN 0.716 nan 8.290 nan 0.000 0.483 108 G N -0.195 108.656 108.800 0.086 0.000 2.586 108 G HA2 0.844 4.804 3.960 0.000 0.000 0.105 108 G HA3 0.844 4.804 3.960 0.000 0.000 0.105 108 G C -0.066 174.910 174.900 0.127 0.000 1.129 108 G CA 0.859 46.016 45.100 0.094 0.000 1.127 108 G HN 2.011 nan 8.290 nan 0.000 0.532 109 A N -0.335 122.584 122.820 0.166 0.000 2.295 109 A HA 0.823 5.143 4.320 0.000 0.000 0.318 109 A C -0.639 177.091 177.584 0.243 0.000 1.134 109 A CA -0.201 51.982 52.037 0.244 0.000 0.827 109 A CB 1.105 20.348 19.000 0.405 0.000 1.136 109 A HN 0.529 nan 8.150 nan 0.000 0.493 110 K N 0.226 120.778 120.400 0.253 0.000 2.270 110 K HA 0.615 4.935 4.320 0.000 0.000 0.255 110 K C -0.699 176.070 176.600 0.283 0.000 0.936 110 K CA -0.547 55.904 56.287 0.274 0.000 0.809 110 K CB 1.997 34.662 32.500 0.275 0.000 1.131 110 K HN 0.732 nan 8.250 nan 0.000 0.427 111 V N -1.091 118.972 119.914 0.249 0.000 2.823 111 V HA 0.826 4.946 4.120 0.000 0.000 0.312 111 V C -0.751 175.372 176.094 0.048 0.000 1.072 111 V CA -0.864 61.534 62.300 0.164 0.000 0.937 111 V CB 1.908 33.867 31.823 0.227 0.000 1.013 111 V HN 0.410 nan 8.190 nan 0.000 0.430 112 V N 3.004 122.815 119.914 -0.172 0.000 2.823 112 V HA 0.703 4.823 4.120 0.000 0.000 0.312 112 V C -1.155 174.944 176.094 0.009 0.000 1.072 112 V CA -0.308 61.827 62.300 -0.275 0.000 0.937 112 V CB 2.073 33.321 31.823 -0.958 0.000 1.013 112 V HN 1.135 nan 8.190 nan 0.000 0.430 113 W N 3.675 124.897 121.300 -0.129 0.000 3.138 113 W HA 0.799 5.459 4.660 0.000 0.000 0.331 113 W C -1.823 174.720 176.519 0.040 0.000 1.166 113 W CA -1.002 56.364 57.345 0.035 0.000 1.212 113 W CB 1.679 31.160 29.460 0.035 0.000 1.399 113 W HN 0.399 nan 8.180 nan 0.000 0.514 114 V N 5.215 125.122 119.914 -0.012 0.000 2.628 114 V HA 0.317 4.438 4.120 0.000 0.000 0.306 114 V C 0.756 176.582 176.094 -0.447 0.000 1.045 114 V CA -0.254 61.924 62.300 -0.205 0.000 0.905 114 V CB 1.635 33.484 31.823 0.043 0.000 0.997 114 V HN 0.733 nan 8.190 nan 0.000 0.436 115 T N 1.299 115.583 114.554 -0.450 0.000 2.701 115 T HA -0.062 4.288 4.350 0.000 0.000 0.263 115 T C 0.418 175.086 174.700 -0.052 0.000 1.040 115 T CA 1.535 63.433 62.100 -0.337 0.000 1.147 115 T CB -0.057 68.659 68.868 -0.254 0.000 0.865 115 T HN 0.754 nan 8.240 nan 0.000 0.426 116 D N -0.933 119.451 120.400 -0.027 0.000 2.591 116 D HA 0.443 5.083 4.640 0.000 0.000 0.222 116 D C 0.218 176.537 176.300 0.032 0.000 1.360 116 D CA -0.237 53.785 54.000 0.037 0.000 0.967 116 D CB 1.441 42.262 40.800 0.034 0.000 1.456 116 D HN 0.106 nan 8.370 nan 0.000 0.588 117 A N 2.639 125.495 122.820 0.061 0.000 2.119 117 A HA 0.155 4.475 4.320 0.000 0.000 0.217 117 A C 1.783 179.392 177.584 0.042 0.000 1.153 117 A CA 1.461 53.532 52.037 0.057 0.000 0.692 117 A CB -0.010 19.040 19.000 0.082 0.000 0.799 117 A HN 0.537 nan 8.150 nan 0.000 0.458 118 A N -0.762 122.082 122.820 0.041 0.000 2.235 118 A HA 0.366 4.686 4.320 0.000 0.000 0.208 118 A C 1.485 179.080 177.584 0.018 0.000 1.172 118 A CA 0.474 52.529 52.037 0.030 0.000 0.786 118 A CB -0.401 18.618 19.000 0.031 0.000 0.804 118 A HN 0.457 nan 8.150 nan 0.000 0.479 119 L N 0.128 121.360 121.223 0.015 0.000 2.693 119 L HA 0.272 4.612 4.340 0.000 0.000 0.235 119 L C 0.701 177.574 176.870 0.004 0.000 1.127 119 L CA -0.288 54.556 54.840 0.006 0.000 0.914 119 L CB -0.196 41.863 42.059 0.001 0.000 1.193 119 L HN 0.479 nan 8.230 nan 0.000 0.502 120 L N -1.813 119.415 121.223 0.009 0.000 2.456 120 L HA 0.447 4.787 4.340 0.000 0.000 0.257 120 L C -0.001 176.873 176.870 0.007 0.000 1.162 120 L CA -0.337 54.508 54.840 0.008 0.000 0.808 120 L CB 0.384 42.452 42.059 0.014 0.000 1.136 120 L HN -0.132 nan 8.230 nan 0.000 0.466 121 T N 1.143 115.700 114.554 0.005 0.000 2.919 121 T HA 0.039 4.389 4.350 0.000 0.000 0.302 121 T C 0.821 175.524 174.700 0.005 0.000 1.031 121 T CA -0.253 61.849 62.100 0.004 0.000 1.127 121 T CB 0.744 69.613 68.868 0.002 0.000 0.952 121 T HN 0.622 nan 8.240 nan 0.000 0.540 122 D N 2.250 122.652 120.400 0.004 0.000 2.158 122 D HA -0.153 4.487 4.640 0.000 0.000 0.197 122 D C 2.161 178.463 176.300 0.004 0.000 0.995 122 D CA 1.445 55.448 54.000 0.004 0.000 0.846 122 D CB -0.372 40.430 40.800 0.002 0.000 0.941 122 D HN 0.657 nan 8.370 nan 0.000 0.456 123 A N 0.980 123.801 122.820 0.003 0.000 1.969 123 A HA 0.077 4.397 4.320 0.000 0.000 0.218 123 A C 2.327 179.913 177.584 0.004 0.000 1.169 123 A CA 1.727 53.765 52.037 0.002 0.000 0.635 123 A CB -0.515 18.485 19.000 0.001 0.000 0.810 123 A HN 0.238 nan 8.150 nan 0.000 0.445 124 A N -0.142 122.681 122.820 0.006 0.000 2.019 124 A HA 0.207 4.527 4.320 0.000 0.000 0.219 124 A C 2.386 179.978 177.584 0.015 0.000 1.164 124 A CA 1.809 53.852 52.037 0.010 0.000 0.644 124 A CB -0.745 18.262 19.000 0.011 0.000 0.805 124 A HN 0.894 nan 8.150 nan 0.000 0.449 125 A N 0.518 123.346 122.820 0.013 0.000 1.841 125 A HA -0.178 4.143 4.320 0.000 0.000 0.214 125 A C 2.003 179.593 177.584 0.009 0.000 1.195 125 A CA 1.488 53.534 52.037 0.015 0.000 0.611 125 A CB -0.702 18.306 19.000 0.013 0.000 0.835 125 A HN 0.608 nan 8.150 nan 0.000 0.443 126 N N 0.362 119.065 118.700 0.004 0.000 2.069 126 N HA -0.177 4.563 4.740 0.000 0.000 0.191 126 N C 1.963 177.470 175.510 -0.004 0.000 1.031 126 N CA 1.451 54.500 53.050 -0.002 0.000 0.852 126 N CB -0.349 38.136 38.487 -0.003 0.000 1.018 126 N HN 0.471 nan 8.380 nan 0.000 0.423 127 A N 1.115 123.934 122.820 -0.001 0.000 2.084 127 A HA -0.134 4.186 4.320 0.000 0.000 0.221 127 A C 2.129 179.713 177.584 0.001 0.000 1.161 127 A CA 1.018 53.054 52.037 -0.001 0.000 0.653 127 A CB -0.386 18.615 19.000 0.003 0.000 0.802 127 A HN 0.232 nan 8.150 nan 0.000 0.457 128 L N -1.327 119.900 121.223 0.007 0.000 2.202 128 L HA 0.107 4.447 4.340 0.000 0.000 0.205 128 L C 2.082 178.933 176.870 -0.031 0.000 1.083 128 L CA 1.402 56.249 54.840 0.012 0.000 0.790 128 L CB -0.558 41.526 42.059 0.043 0.000 0.942 128 L HN 0.312 nan 8.230 nan 0.000 0.452 129 L N 0.230 121.436 121.223 -0.029 0.000 1.990 129 L HA -0.243 4.097 4.340 0.000 0.000 0.213 129 L C 2.384 179.218 176.870 -0.060 0.000 1.072 129 L CA 1.945 56.759 54.840 -0.044 0.000 0.755 129 L CB -0.968 41.077 42.059 -0.025 0.000 0.889 129 L HN 0.210 nan 8.230 nan 0.000 0.432 130 K N -0.765 119.607 120.400 -0.046 0.000 2.173 130 K HA -0.173 4.147 4.320 0.000 0.000 0.207 130 K C 1.910 178.468 176.600 -0.071 0.000 1.046 130 K CA 1.984 58.242 56.287 -0.049 0.000 0.929 130 K CB -1.492 30.986 32.500 -0.037 0.000 0.720 130 K HN 0.506 nan 8.250 nan 0.000 0.453 131 T N 1.861 116.361 114.554 -0.089 0.000 2.857 131 T HA 0.034 4.384 4.350 0.000 0.000 0.266 131 T C 2.019 176.604 174.700 -0.192 0.000 1.048 131 T CA 0.587 62.613 62.100 -0.123 0.000 1.139 131 T CB -0.079 68.723 68.868 -0.110 0.000 0.874 131 T HN 0.097 nan 8.240 nan 0.000 0.455 132 L N 0.612 121.705 121.223 -0.218 0.000 2.376 132 L HA 0.034 4.374 4.340 0.000 0.000 0.219 132 L C 2.557 179.372 176.870 -0.091 0.000 1.133 132 L CA 1.028 55.743 54.840 -0.208 0.000 0.816 132 L CB -0.372 41.566 42.059 -0.201 0.000 0.933 132 L HN 0.323 nan 8.230 nan 0.000 0.449 133 E N -0.149 120.001 120.200 -0.084 0.000 2.170 133 E HA -0.045 4.305 4.350 0.000 0.000 0.191 133 E C 0.340 176.893 176.600 -0.078 0.000 0.981 133 E CA 0.513 56.877 56.400 -0.059 0.000 0.830 133 E CB 0.375 30.046 29.700 -0.048 0.000 0.775 133 E HN 0.352 nan 8.360 nan 0.000 0.470 134 E N 1.857 122.000 120.200 -0.095 0.000 2.884 134 E HA 0.155 4.505 4.350 0.000 0.000 0.221 134 E C -2.425 174.097 176.600 -0.130 0.000 1.137 134 E CA -1.637 54.702 56.400 -0.101 0.000 1.160 134 E CB 0.885 30.536 29.700 -0.081 0.000 1.385 134 E HN 0.173 nan 8.360 nan 0.000 0.442 135 P HA 0.146 nan 4.420 nan 0.000 0.264 135 P C -2.446 174.737 177.300 -0.196 0.000 1.236 135 P CA -1.194 61.776 63.100 -0.217 0.000 0.811 135 P CB -0.137 31.355 31.700 -0.348 0.000 0.840 136 P HA 0.087 nan 4.420 nan 0.000 0.264 136 P C 0.275 177.483 177.300 -0.154 0.000 1.229 136 P CA 0.144 63.171 63.100 -0.123 0.000 0.780 136 P CB 0.093 31.746 31.700 -0.079 0.000 0.808 137 A N 4.623 127.352 122.820 -0.152 0.000 2.610 137 A HA -0.163 4.157 4.320 0.000 0.000 0.250 137 A C 1.004 178.483 177.584 -0.174 0.000 0.978 137 A CA 0.644 52.583 52.037 -0.164 0.000 0.827 137 A CB -0.818 18.122 19.000 -0.101 0.000 0.867 137 A HN 0.765 nan 8.150 nan 0.000 0.495 138 E N 0.247 120.285 120.200 -0.271 0.000 2.791 138 E HA -0.183 4.167 4.350 0.000 0.000 0.271 138 E C 0.148 176.488 176.600 -0.434 0.000 1.044 138 E CA 1.052 57.264 56.400 -0.313 0.000 0.814 138 E CB -2.238 27.415 29.700 -0.079 0.000 1.400 138 E HN 0.820 nan 8.360 nan 0.000 0.423 139 T N -0.590 113.654 114.554 -0.518 0.000 2.912 139 T HA 0.562 4.912 4.350 0.000 0.000 0.280 139 T C -0.245 174.020 174.700 -0.725 0.000 0.989 139 T CA -0.164 61.727 62.100 -0.349 0.000 0.995 139 T CB 0.787 69.622 68.868 -0.054 0.000 1.077 139 T HN 0.213 nan 8.240 nan 0.000 0.531 140 W N 0.235 121.580 121.300 0.074 0.000 3.138 140 W HA 0.655 5.315 4.660 0.000 0.000 0.331 140 W C -1.460 175.006 176.519 -0.088 0.000 1.166 140 W CA -0.795 56.517 57.345 -0.056 0.000 1.212 140 W CB 1.231 30.535 29.460 -0.260 0.000 1.399 140 W HN 0.417 nan 8.180 nan 0.000 0.514 141 F N 1.924 121.756 119.950 -0.196 0.000 2.563 141 F HA 0.679 5.206 4.527 0.000 0.000 0.316 141 F C -0.842 174.661 175.800 -0.495 0.000 1.076 141 F CA -1.492 56.382 58.000 -0.211 0.000 0.921 141 F CB 1.443 40.416 39.000 -0.044 0.000 1.209 141 F HN -0.021 nan 8.300 nan 0.000 0.462 142 F N 4.068 124.217 119.950 0.332 0.000 2.828 142 F HA 0.389 4.916 4.527 0.000 0.000 0.355 142 F C -0.753 175.266 175.800 0.365 0.000 1.200 142 F CA -0.784 57.400 58.000 0.306 0.000 1.062 142 F CB 0.839 39.964 39.000 0.209 0.000 1.351 142 F HN 0.036 nan 8.300 nan 0.000 0.504 143 L N 2.331 123.831 121.223 0.461 0.000 2.454 143 L HA 0.873 5.214 4.340 0.000 0.000 0.256 143 L C 0.061 177.151 176.870 0.367 0.000 1.136 143 L CA -0.648 54.406 54.840 0.355 0.000 0.804 143 L CB 1.541 43.749 42.059 0.248 0.000 1.181 143 L HN 0.677 nan 8.230 nan 0.000 0.469 144 A N 0.558 123.555 122.820 0.295 0.000 2.532 144 A HA 0.691 5.011 4.320 0.000 0.000 0.296 144 A C -0.898 176.807 177.584 0.200 0.000 1.058 144 A CA -0.341 51.865 52.037 0.282 0.000 0.729 144 A CB 1.549 20.793 19.000 0.406 0.000 1.285 144 A HN 0.632 nan 8.150 nan 0.000 0.396 145 T N 1.449 116.106 114.554 0.172 0.000 3.047 145 T HA 0.340 4.690 4.350 0.000 0.000 0.340 145 T C 1.130 175.904 174.700 0.122 0.000 1.421 145 T CA -0.335 61.842 62.100 0.129 0.000 1.090 145 T CB 1.630 70.559 68.868 0.103 0.000 1.292 145 T HN 0.866 nan 8.240 nan 0.000 0.480 146 R N 1.846 122.407 120.500 0.101 0.000 2.066 146 R HA 0.038 4.378 4.340 0.000 0.000 0.232 146 R C 0.607 176.953 176.300 0.077 0.000 1.131 146 R CA 0.910 57.066 56.100 0.093 0.000 0.955 146 R CB -0.126 30.217 30.300 0.073 0.000 0.851 146 R HN 0.653 nan 8.270 nan 0.000 0.432 147 E N 2.298 122.533 120.200 0.058 0.000 2.101 147 E HA 0.199 4.549 4.350 0.000 0.000 0.260 147 E C -2.213 174.412 176.600 0.041 0.000 0.897 147 E CA -2.519 53.905 56.400 0.040 0.000 0.744 147 E CB 1.964 31.679 29.700 0.024 0.000 1.140 147 E HN 0.105 nan 8.360 nan 0.000 0.419 148 P HA -0.037 nan 4.420 nan 0.000 0.241 148 P C 0.272 177.586 177.300 0.024 0.000 1.191 148 P CA 0.530 63.654 63.100 0.041 0.000 0.771 148 P CB 0.553 32.282 31.700 0.049 0.000 0.929 149 E N 0.833 121.041 120.200 0.013 0.000 2.076 149 E HA -0.048 4.302 4.350 0.000 0.000 0.190 149 E C 1.606 178.211 176.600 0.009 0.000 0.979 149 E CA 0.704 57.108 56.400 0.006 0.000 0.807 149 E CB -0.957 28.742 29.700 -0.002 0.000 0.761 149 E HN 0.201 nan 8.360 nan 0.000 0.454 150 R N 0.569 121.076 120.500 0.011 0.000 2.514 150 R HA 0.131 4.472 4.340 0.000 0.000 0.216 150 R C -0.443 175.866 176.300 0.015 0.000 1.295 150 R CA -0.051 56.055 56.100 0.010 0.000 1.246 150 R CB -0.536 29.769 30.300 0.008 0.000 1.057 150 R HN 0.083 nan 8.270 nan 0.000 0.490 151 L N 0.230 121.464 121.223 0.018 0.000 2.354 151 L HA 0.321 4.661 4.340 0.000 0.000 0.269 151 L C -0.457 176.423 176.870 0.017 0.000 1.005 151 L CA -0.863 53.990 54.840 0.022 0.000 0.819 151 L CB 1.654 43.732 42.059 0.032 0.000 1.311 151 L HN -0.004 nan 8.230 nan 0.000 0.423 152 L N 4.909 126.141 121.223 0.016 0.000 2.615 152 L HA 0.024 4.364 4.340 0.000 0.000 0.271 152 L C 1.668 178.545 176.870 0.010 0.000 1.183 152 L CA 0.424 55.271 54.840 0.011 0.000 0.933 152 L CB 0.751 42.816 42.059 0.010 0.000 1.199 152 L HN 0.996 nan 8.230 nan 0.000 0.487 153 A N 2.953 125.777 122.820 0.008 0.000 1.971 153 A HA -0.276 4.044 4.320 0.000 0.000 0.222 153 A C 2.306 179.894 177.584 0.006 0.000 1.182 153 A CA 2.569 54.610 52.037 0.006 0.000 0.649 153 A CB -0.629 18.374 19.000 0.004 0.000 0.818 153 A HN 0.832 nan 8.150 nan 0.000 0.458 154 T N -1.694 112.863 114.554 0.005 0.000 2.951 154 T HA -0.023 4.327 4.350 0.000 0.000 0.268 154 T C 1.713 176.416 174.700 0.004 0.000 1.073 154 T CA 1.338 63.440 62.100 0.004 0.000 1.134 154 T CB -0.279 68.590 68.868 0.002 0.000 0.884 154 T HN 0.302 nan 8.240 nan 0.000 0.479 155 L N 1.794 123.021 121.223 0.006 0.000 2.102 155 L HA 0.230 4.570 4.340 0.000 0.000 0.202 155 L C 2.606 179.482 176.870 0.010 0.000 1.076 155 L CA 1.845 56.690 54.840 0.008 0.000 0.761 155 L CB -0.881 41.187 42.059 0.014 0.000 0.921 155 L HN 0.426 nan 8.230 nan 0.000 0.444 156 R N -0.007 120.501 120.500 0.014 0.000 2.357 156 R HA -0.060 4.281 4.340 0.000 0.000 0.202 156 R C 1.752 178.054 176.300 0.003 0.000 1.047 156 R CA 1.183 57.291 56.100 0.014 0.000 1.034 156 R CB -0.328 29.983 30.300 0.019 0.000 0.875 156 R HN 0.507 nan 8.270 nan 0.000 0.473 157 S N -0.274 115.428 115.700 0.004 0.000 2.470 157 S HA 0.123 4.593 4.470 0.000 0.000 0.222 157 S C 1.805 176.411 174.600 0.011 0.000 1.024 157 S CA -0.430 57.773 58.200 0.006 0.000 0.931 157 S CB 0.141 63.348 63.200 0.011 0.000 0.791 157 S HN 0.288 nan 8.310 nan 0.000 0.513 158 R N 0.598 121.103 120.500 0.009 0.000 2.161 158 R HA 0.210 4.550 4.340 0.000 0.000 0.213 158 R C 0.615 176.925 176.300 0.016 0.000 1.055 158 R CA 0.541 56.656 56.100 0.025 0.000 0.996 158 R CB -0.648 29.653 30.300 0.002 0.000 0.901 158 R HN 0.510 nan 8.270 nan 0.000 0.456 159 C N 0.327 119.595 119.300 -0.052 0.000 2.325 159 C HA 0.532 4.992 4.460 0.000 0.000 0.370 159 C C 0.628 175.438 174.990 -0.301 0.000 1.217 159 C CA -1.222 57.703 59.018 -0.154 0.000 2.254 159 C CB 1.304 29.023 27.740 -0.035 0.000 2.282 159 C HN 0.245 nan 8.230 nan 0.000 0.564 160 R N 0.708 120.940 120.500 -0.448 0.000 2.215 160 R HA 0.545 4.885 4.340 0.000 0.000 0.336 160 R C -1.347 174.924 176.300 -0.049 0.000 0.996 160 R CA -0.457 55.449 56.100 -0.323 0.000 0.847 160 R CB 0.183 30.235 30.300 -0.413 0.000 1.127 160 R HN 0.666 nan 8.270 nan 0.000 0.465 161 L N 4.182 125.407 121.223 0.002 0.000 2.416 161 L HA 0.252 4.592 4.340 0.000 0.000 0.272 161 L C 0.104 177.063 176.870 0.149 0.000 1.161 161 L CA 0.177 55.068 54.840 0.084 0.000 0.845 161 L CB 0.630 42.723 42.059 0.056 0.000 1.119 161 L HN 0.581 nan 8.230 nan 0.000 0.464 162 H N 2.137 121.263 119.070 0.094 0.000 2.823 162 H HA 0.307 4.863 4.556 0.000 0.000 0.332 162 H C -1.458 173.971 175.328 0.167 0.000 0.980 162 H CA -0.811 55.301 56.048 0.108 0.000 1.286 162 H CB 0.852 30.665 29.762 0.085 0.000 1.541 162 H HN 0.552 nan 8.280 nan 0.000 0.521 163 Y N 5.975 126.262 120.300 -0.022 0.000 2.486 163 Y HA 0.208 4.758 4.550 0.000 0.000 0.348 163 Y C -0.959 175.000 175.900 0.098 0.000 1.000 163 Y CA -1.161 56.964 58.100 0.043 0.000 1.253 163 Y CB 0.398 38.846 38.460 -0.020 0.000 1.140 163 Y HN 0.648 nan 8.280 nan 0.000 0.526 164 L N 7.425 128.571 121.223 -0.128 0.000 2.395 164 L HA 0.449 4.789 4.340 0.000 0.000 0.268 164 L C 0.164 176.598 176.870 -0.728 0.000 1.223 164 L CA -0.332 54.371 54.840 -0.229 0.000 1.093 164 L CB -1.089 40.980 42.059 0.017 0.000 1.349 164 L HN 0.750 nan 8.230 nan 0.000 0.427 165 A N 6.433 128.627 122.820 -1.044 0.000 2.524 165 A HA 0.396 4.716 4.320 0.000 0.000 0.250 165 A C -2.113 175.214 177.584 -0.428 0.000 1.078 165 A CA -0.900 50.562 52.037 -0.958 0.000 0.761 165 A CB -0.665 18.011 19.000 -0.541 0.000 1.012 165 A HN 0.545 nan 8.150 nan 0.000 0.500 166 P HA 0.091 nan 4.420 nan 0.000 0.261 166 P C -2.082 175.051 177.300 -0.279 0.000 1.183 166 P CA -0.101 62.844 63.100 -0.258 0.000 0.761 166 P CB 0.111 31.735 31.700 -0.127 0.000 0.785 167 P HA 0.094 nan 4.420 nan 0.000 0.270 167 P C -2.214 174.920 177.300 -0.277 0.000 1.227 167 P CA -0.642 62.274 63.100 -0.307 0.000 0.788 167 P CB -0.683 30.803 31.700 -0.356 0.000 0.926 168 P HA 0.020 nan 4.420 nan 0.000 0.265 168 P C 0.896 177.991 177.300 -0.341 0.000 1.193 168 P CA 0.544 63.392 63.100 -0.421 0.000 0.765 168 P CB 0.317 31.577 31.700 -0.733 0.000 0.823 169 E N 2.046 122.119 120.200 -0.210 0.000 2.130 169 E HA -0.275 4.075 4.350 0.000 0.000 0.196 169 E C 1.662 178.225 176.600 -0.062 0.000 0.998 169 E CA 1.331 57.663 56.400 -0.114 0.000 0.806 169 E CB 0.015 29.672 29.700 -0.072 0.000 0.738 169 E HN 0.573 nan 8.360 nan 0.000 0.459 170 Q N -0.229 119.524 119.800 -0.079 0.000 2.135 170 Q HA -0.190 4.151 4.340 0.000 0.000 0.204 170 Q C 1.992 178.129 176.000 0.228 0.000 0.981 170 Q CA 1.393 57.232 55.803 0.060 0.000 0.856 170 Q CB -0.391 28.399 28.738 0.088 0.000 0.902 170 Q HN 0.607 nan 8.270 nan 0.000 0.425 171 Y N 0.561 120.854 120.300 -0.011 0.000 2.220 171 Y HA -0.056 4.494 4.550 0.000 0.000 0.291 171 Y C 2.708 178.624 175.900 0.027 0.000 1.129 171 Y CA 0.056 58.160 58.100 0.006 0.000 1.161 171 Y CB -0.142 38.303 38.460 -0.024 0.000 0.997 171 Y HN 0.153 nan 8.280 nan 0.000 0.522 172 A N 0.139 123.024 122.820 0.110 0.000 1.933 172 A HA -0.131 4.189 4.320 0.000 0.000 0.218 172 A C 2.282 179.966 177.584 0.168 0.000 1.175 172 A CA 1.669 53.737 52.037 0.051 0.000 0.628 172 A CB -1.052 17.889 19.000 -0.099 0.000 0.814 172 A HN 0.251 nan 8.150 nan 0.000 0.444 173 V N -0.823 119.157 119.914 0.110 0.000 2.323 173 V HA -0.195 3.925 4.120 0.000 0.000 0.244 173 V C 2.676 178.817 176.094 0.078 0.000 1.041 173 V CA 2.377 64.725 62.300 0.080 0.000 1.025 173 V CB -1.411 30.436 31.823 0.041 0.000 0.656 173 V HN 0.544 nan 8.190 nan 0.000 0.451 174 T N 0.142 114.759 114.554 0.106 0.000 2.665 174 T HA -0.260 4.090 4.350 0.000 0.000 0.268 174 T C 1.557 176.316 174.700 0.098 0.000 1.035 174 T CA 2.107 64.255 62.100 0.080 0.000 1.151 174 T CB -0.418 68.507 68.868 0.095 0.000 0.862 174 T HN 0.788 nan 8.240 nan 0.000 0.438 175 W N 1.848 123.156 121.300 0.015 0.000 2.338 175 W HA -0.132 4.528 4.660 0.000 0.000 0.304 175 W C 1.576 178.097 176.519 0.004 0.000 1.212 175 W CA 0.891 58.254 57.345 0.030 0.000 1.264 175 W CB -0.935 28.575 29.460 0.082 0.000 1.142 175 W HN 0.281 nan 8.180 nan 0.000 0.512 176 L N 2.089 123.265 121.223 -0.077 0.000 2.056 176 L HA -0.261 4.079 4.340 0.000 0.000 0.207 176 L C 3.113 179.808 176.870 -0.292 0.000 1.078 176 L CA 2.066 56.759 54.840 -0.244 0.000 0.749 176 L CB -1.146 40.914 42.059 0.002 0.000 0.901 176 L HN 0.057 nan 8.230 nan 0.000 0.433 177 S N -0.372 115.212 115.700 -0.194 0.000 2.423 177 S HA -0.217 4.253 4.470 0.000 0.000 0.238 177 S C 2.086 176.546 174.600 -0.234 0.000 1.028 177 S CA 0.869 58.948 58.200 -0.203 0.000 1.000 177 S CB -0.312 62.810 63.200 -0.129 0.000 0.797 177 S HN 0.334 nan 8.310 nan 0.000 0.487 178 R N 1.276 121.611 120.500 -0.276 0.000 2.062 178 R HA 0.171 4.511 4.340 0.000 0.000 0.226 178 R C 2.239 178.346 176.300 -0.323 0.000 1.125 178 R CA 1.191 57.124 56.100 -0.279 0.000 0.966 178 R CB -0.907 29.219 30.300 -0.291 0.000 0.861 178 R HN 0.536 nan 8.270 nan 0.000 0.433 179 E N 1.095 121.025 120.200 -0.450 0.000 2.338 179 E HA -0.036 4.314 4.350 0.000 0.000 0.197 179 E C 0.535 176.972 176.600 -0.272 0.000 1.007 179 E CA 0.518 56.693 56.400 -0.375 0.000 0.849 179 E CB 0.100 29.525 29.700 -0.459 0.000 0.774 179 E HN 0.180 nan 8.360 nan 0.000 0.506 180 V N -2.073 117.653 119.914 -0.314 0.000 2.950 180 V HA 0.343 4.463 4.120 0.000 0.000 0.295 180 V C -0.428 175.447 176.094 -0.365 0.000 1.297 180 V CA -1.102 60.992 62.300 -0.344 0.000 0.962 180 V CB 1.552 33.069 31.823 -0.510 0.000 1.081 180 V HN 0.017 nan 8.190 nan 0.000 0.432 181 T N 2.955 117.330 114.554 -0.300 0.000 2.733 181 T HA 0.826 5.176 4.350 0.000 0.000 0.294 181 T C -0.353 174.160 174.700 -0.313 0.000 0.956 181 T CA -0.430 61.513 62.100 -0.261 0.000 0.987 181 T CB 0.844 69.608 68.868 -0.175 0.000 0.920 181 T HN 0.776 nan 8.240 nan 0.000 0.470 182 M N 2.359 121.751 119.600 -0.346 0.000 2.682 182 M HA 0.365 4.845 4.480 0.000 0.000 0.272 182 M C -0.115 176.032 176.300 -0.254 0.000 1.232 182 M CA -0.602 54.483 55.300 -0.358 0.000 0.849 182 M CB 2.497 34.706 32.600 -0.650 0.000 1.695 182 M HN 0.883 nan 8.290 nan 0.000 0.481 183 S N 0.810 116.402 115.700 -0.180 0.000 2.558 183 S HA 0.095 4.565 4.470 0.000 0.000 0.288 183 S C 0.802 175.331 174.600 -0.118 0.000 1.318 183 S CA -0.157 57.977 58.200 -0.110 0.000 1.056 183 S CB 0.626 63.795 63.200 -0.051 0.000 0.853 183 S HN 0.681 nan 8.310 nan 0.000 0.505 184 Q N 1.652 121.403 119.800 -0.082 0.000 2.181 184 Q HA -0.193 4.147 4.340 0.000 0.000 0.205 184 Q C 1.168 177.149 176.000 -0.032 0.000 0.980 184 Q CA 2.038 57.803 55.803 -0.063 0.000 0.862 184 Q CB -0.428 28.288 28.738 -0.038 0.000 0.905 184 Q HN 0.833 nan 8.270 nan 0.000 0.429 185 D N 0.909 121.303 120.400 -0.011 0.000 2.149 185 D HA -0.164 4.476 4.640 0.000 0.000 0.198 185 D C 1.733 178.074 176.300 0.068 0.000 0.990 185 D CA 1.468 55.485 54.000 0.028 0.000 0.839 185 D CB -0.139 40.682 40.800 0.035 0.000 0.948 185 D HN 0.292 nan 8.370 nan 0.000 0.460 186 A N 0.545 123.387 122.820 0.037 0.000 1.840 186 A HA -0.055 4.265 4.320 0.000 0.000 0.214 186 A C 2.196 179.727 177.584 -0.088 0.000 1.198 186 A CA 0.693 52.757 52.037 0.044 0.000 0.608 186 A CB -0.914 17.969 19.000 -0.195 0.000 0.839 186 A HN 0.169 nan 8.150 nan 0.000 0.443 187 L N -1.000 120.150 121.223 -0.123 0.000 2.064 187 L HA -0.260 4.080 4.340 0.000 0.000 0.216 187 L C 2.612 179.508 176.870 0.043 0.000 1.077 187 L CA 1.654 56.468 54.840 -0.043 0.000 0.766 187 L CB -0.570 41.433 42.059 -0.092 0.000 0.890 187 L HN 0.472 nan 8.230 nan 0.000 0.435 188 L N -0.300 120.950 121.223 0.044 0.000 2.093 188 L HA -0.098 4.242 4.340 0.000 0.000 0.208 188 L C 2.615 179.548 176.870 0.105 0.000 1.085 188 L CA 1.880 56.757 54.840 0.062 0.000 0.755 188 L CB -0.663 41.422 42.059 0.044 0.000 0.904 188 L HN 0.147 nan 8.230 nan 0.000 0.435 189 A N -0.383 122.538 122.820 0.168 0.000 1.883 189 A HA -0.164 4.156 4.320 0.000 0.000 0.217 189 A C 2.479 180.225 177.584 0.270 0.000 1.186 189 A CA 1.976 54.156 52.037 0.238 0.000 0.624 189 A CB -1.247 17.980 19.000 0.379 0.000 0.822 189 A HN 0.540 nan 8.150 nan 0.000 0.444 190 A N -0.572 122.452 122.820 0.339 0.000 1.883 190 A HA -0.105 4.216 4.320 0.000 0.000 0.217 190 A C 2.171 179.857 177.584 0.169 0.000 1.186 190 A CA 1.889 54.088 52.037 0.271 0.000 0.624 190 A CB -0.722 18.309 19.000 0.052 0.000 0.822 190 A HN 0.689 nan 8.150 nan 0.000 0.444 191 L N -0.054 121.246 121.223 0.130 0.000 1.989 191 L HA -0.183 4.157 4.340 0.000 0.000 0.211 191 L C 2.564 179.478 176.870 0.074 0.000 1.071 191 L CA 2.189 57.079 54.840 0.082 0.000 0.749 191 L CB -0.522 41.568 42.059 0.052 0.000 0.890 191 L HN 0.369 nan 8.230 nan 0.000 0.431 192 R N -0.721 119.826 120.500 0.079 0.000 2.120 192 R HA -0.076 4.264 4.340 0.000 0.000 0.234 192 R C 1.720 178.075 176.300 0.093 0.000 1.123 192 R CA 1.116 57.257 56.100 0.069 0.000 0.975 192 R CB -0.512 29.822 30.300 0.057 0.000 0.866 192 R HN 0.357 nan 8.270 nan 0.000 0.446 193 L N 0.671 121.969 121.223 0.125 0.000 2.718 193 L HA 0.056 4.396 4.340 0.000 0.000 0.242 193 L C 0.403 177.388 176.870 0.191 0.000 1.203 193 L CA 0.308 55.248 54.840 0.166 0.000 1.011 193 L CB 0.414 42.595 42.059 0.204 0.000 1.250 193 L HN 0.009 nan 8.230 nan 0.000 0.437 194 S N -0.566 115.217 115.700 0.139 0.000 3.067 194 S HA 0.295 4.765 4.470 0.000 0.000 0.253 194 S C 0.951 175.598 174.600 0.078 0.000 0.942 194 S CA 0.167 58.437 58.200 0.116 0.000 1.197 194 S CB 1.045 64.306 63.200 0.102 0.000 1.143 194 S HN 0.330 nan 8.310 nan 0.000 0.638 195 A N 0.565 123.433 122.820 0.079 0.000 2.847 195 A HA 0.000 4.320 4.320 0.000 0.000 0.263 195 A C 1.654 179.254 177.584 0.026 0.000 1.391 195 A CA 1.474 53.545 52.037 0.056 0.000 0.866 195 A CB -2.069 16.968 19.000 0.061 0.000 1.057 195 A HN 1.860 nan 8.150 nan 0.000 0.673 196 G N -2.322 106.484 108.800 0.009 0.000 2.213 196 G HA2 0.064 4.024 3.960 0.000 0.000 0.226 196 G HA3 0.064 4.024 3.960 0.000 0.000 0.226 196 G C 0.700 175.539 174.900 -0.101 0.000 0.992 196 G CA 1.185 46.258 45.100 -0.044 0.000 0.632 196 G HN 2.354 nan 8.290 nan 0.000 0.511 197 S N 1.788 117.450 115.700 -0.064 0.000 2.509 197 S HA 0.446 4.916 4.470 0.000 0.000 0.287 197 S C -0.336 174.204 174.600 -0.101 0.000 1.248 197 S CA -0.018 58.124 58.200 -0.098 0.000 1.089 197 S CB 1.219 64.413 63.200 -0.009 0.000 0.900 197 S HN 0.153 nan 8.310 nan 0.000 0.496 198 P HA 0.123 nan 4.420 nan 0.000 0.222 198 P C 1.540 178.852 177.300 0.020 0.000 1.153 198 P CA 0.716 63.719 63.100 -0.162 0.000 0.798 198 P CB -0.125 31.230 31.700 -0.575 0.000 0.796 199 G N 0.483 109.260 108.800 -0.037 0.000 2.404 199 G HA2 -0.191 3.769 3.960 0.000 0.000 0.215 199 G HA3 -0.191 3.769 3.960 0.000 0.000 0.215 199 G C 1.647 176.636 174.900 0.149 0.000 1.174 199 G CA 0.861 46.012 45.100 0.085 0.000 0.780 199 G HN 0.279 nan 8.290 nan 0.000 0.537 200 A N 1.197 124.085 122.820 0.115 0.000 1.898 200 A HA 0.293 4.613 4.320 0.000 0.000 0.216 200 A C 2.813 180.482 177.584 0.141 0.000 1.181 200 A CA 2.171 54.284 52.037 0.126 0.000 0.620 200 A CB -0.830 18.232 19.000 0.103 0.000 0.819 200 A HN 0.769 nan 8.150 nan 0.000 0.442 201 A N 0.142 123.043 122.820 0.135 0.000 1.859 201 A HA -0.171 4.149 4.320 0.000 0.000 0.217 201 A C 2.192 179.909 177.584 0.223 0.000 1.198 201 A CA 1.704 53.835 52.037 0.157 0.000 0.629 201 A CB -0.847 18.246 19.000 0.154 0.000 0.830 201 A HN 0.593 nan 8.150 nan 0.000 0.446 202 L N -0.439 120.944 121.223 0.266 0.000 2.021 202 L HA -0.257 4.083 4.340 0.000 0.000 0.215 202 L C 2.648 179.695 176.870 0.295 0.000 1.074 202 L CA 2.652 57.678 54.840 0.310 0.000 0.760 202 L CB -1.039 41.189 42.059 0.282 0.000 0.889 202 L HN 0.438 nan 8.230 nan 0.000 0.433 203 A N -0.422 122.534 122.820 0.226 0.000 2.070 203 A HA -0.162 4.159 4.320 0.000 0.000 0.220 203 A C 2.236 179.928 177.584 0.180 0.000 1.159 203 A CA 1.103 53.256 52.037 0.194 0.000 0.656 203 A CB -0.561 18.538 19.000 0.166 0.000 0.800 203 A HN 0.555 nan 8.150 nan 0.000 0.453 204 L N -2.024 119.287 121.223 0.146 0.000 2.191 204 L HA -0.173 4.167 4.340 0.000 0.000 0.212 204 L C 2.161 179.062 176.870 0.053 0.000 1.103 204 L CA 1.193 56.082 54.840 0.083 0.000 0.769 204 L CB -0.317 41.743 42.059 0.003 0.000 0.908 204 L HN 0.465 nan 8.230 nan 0.000 0.438 205 F N -1.061 119.019 119.950 0.216 0.000 2.262 205 F HA -0.076 4.451 4.527 0.000 0.000 0.292 205 F C 2.525 178.402 175.800 0.128 0.000 1.081 205 F CA 0.424 58.524 58.000 0.165 0.000 1.355 205 F CB -0.428 38.587 39.000 0.026 0.000 1.069 205 F HN -0.091 nan 8.300 nan 0.000 0.506 206 Q N 0.505 120.481 119.800 0.294 0.000 2.443 206 Q HA -0.055 4.285 4.340 0.000 0.000 0.213 206 Q C 2.008 178.103 176.000 0.159 0.000 0.982 206 Q CA 1.199 57.117 55.803 0.191 0.000 0.894 206 Q CB -0.512 28.320 28.738 0.158 0.000 0.947 206 Q HN 0.458 nan 8.270 nan 0.000 0.480 207 G N 0.502 109.404 108.800 0.169 0.000 2.832 207 G HA2 -0.064 3.896 3.960 0.000 0.000 0.187 207 G HA3 -0.064 3.896 3.960 0.000 0.000 0.187 207 G C 0.358 175.348 174.900 0.149 0.000 1.817 207 G CA 0.671 45.855 45.100 0.140 0.000 0.896 207 G HN 0.479 nan 8.290 nan 0.000 0.453 208 D N -1.410 119.083 120.400 0.156 0.000 2.640 208 D HA 0.030 4.670 4.640 0.000 0.000 0.282 208 D C 0.870 177.270 176.300 0.166 0.000 1.558 208 D CA -0.355 53.739 54.000 0.157 0.000 0.820 208 D CB -0.787 40.083 40.800 0.116 0.000 1.243 208 D HN 0.166 nan 8.370 nan 0.000 0.456 209 N N 0.949 119.763 118.700 0.191 0.000 2.036 209 N HA -0.198 4.542 4.740 0.000 0.000 0.199 209 N C 1.327 176.904 175.510 0.112 0.000 1.036 209 N CA 1.558 54.738 53.050 0.218 0.000 0.870 209 N CB -0.285 38.362 38.487 0.266 0.000 1.055 209 N HN 0.402 nan 8.380 nan 0.000 0.436 210 W N 2.044 123.316 121.300 -0.046 0.000 2.321 210 W HA -0.210 4.451 4.660 0.000 0.000 0.306 210 W C 1.919 178.377 176.519 -0.102 0.000 1.217 210 W CA 1.224 58.481 57.345 -0.147 0.000 1.257 210 W CB 0.035 29.516 29.460 0.035 0.000 1.145 210 W HN 0.234 nan 8.180 nan 0.000 0.509 211 Q N -0.065 119.824 119.800 0.148 0.000 2.119 211 Q HA -0.109 4.231 4.340 0.000 0.000 0.201 211 Q C 2.335 178.298 176.000 -0.062 0.000 0.972 211 Q CA 1.746 57.585 55.803 0.061 0.000 0.847 211 Q CB -1.356 27.444 28.738 0.104 0.000 0.903 211 Q HN 0.324 nan 8.270 nan 0.000 0.433 212 A N 1.211 124.005 122.820 -0.043 0.000 2.019 212 A HA -0.170 4.150 4.320 0.000 0.000 0.219 212 A C 2.171 179.658 177.584 -0.161 0.000 1.164 212 A CA 1.358 53.374 52.037 -0.034 0.000 0.644 212 A CB -0.410 18.630 19.000 0.067 0.000 0.805 212 A HN 0.209 nan 8.150 nan 0.000 0.449 213 R N -0.303 119.892 120.500 -0.509 0.000 2.119 213 R HA -0.049 4.291 4.340 0.000 0.000 0.222 213 R C 1.743 177.641 176.300 -0.670 0.000 1.088 213 R CA 1.256 56.759 56.100 -0.994 0.000 0.984 213 R CB -0.157 28.993 30.300 -1.917 0.000 0.884 213 R HN 0.672 nan 8.270 nan 0.000 0.447 214 E N -0.689 119.208 120.200 -0.505 0.000 2.150 214 E HA -0.104 4.246 4.350 0.000 0.000 0.193 214 E C 1.603 178.090 176.600 -0.188 0.000 0.985 214 E CA 1.502 57.723 56.400 -0.299 0.000 0.814 214 E CB 0.102 29.714 29.700 -0.146 0.000 0.752 214 E HN 0.289 nan 8.360 nan 0.000 0.466 215 T N 1.545 116.005 114.554 -0.155 0.000 2.788 215 T HA -0.107 4.243 4.350 0.000 0.000 0.268 215 T C 1.803 176.444 174.700 -0.097 0.000 1.044 215 T CA 0.569 62.613 62.100 -0.094 0.000 1.139 215 T CB -0.051 68.783 68.868 -0.056 0.000 0.867 215 T HN 0.136 nan 8.240 nan 0.000 0.454 216 L N 0.288 121.436 121.223 -0.126 0.000 2.056 216 L HA -0.082 4.258 4.340 0.000 0.000 0.207 216 L C 2.302 179.098 176.870 -0.123 0.000 1.078 216 L CA 1.233 56.015 54.840 -0.097 0.000 0.749 216 L CB -0.312 41.705 42.059 -0.070 0.000 0.901 216 L HN 0.367 nan 8.230 nan 0.000 0.433 217 C N -0.651 118.547 119.300 -0.170 0.000 2.448 217 C HA -0.090 4.370 4.460 0.000 0.000 0.280 217 C C 2.601 177.521 174.990 -0.117 0.000 1.398 217 C CA 0.268 59.193 59.018 -0.154 0.000 1.774 217 C CB -0.630 27.001 27.740 -0.181 0.000 1.888 217 C HN 0.561 nan 8.230 nan 0.000 0.519 218 Q N 0.738 120.478 119.800 -0.101 0.000 2.096 218 Q HA -0.021 4.319 4.340 0.000 0.000 0.197 218 Q C 2.536 178.504 176.000 -0.054 0.000 0.964 218 Q CA 1.512 57.273 55.803 -0.070 0.000 0.838 218 Q CB -0.257 28.444 28.738 -0.063 0.000 0.906 218 Q HN 0.698 nan 8.270 nan 0.000 0.444 219 A N 0.984 123.765 122.820 -0.066 0.000 1.902 219 A HA -0.154 4.166 4.320 0.000 0.000 0.217 219 A C 2.005 179.536 177.584 -0.089 0.000 1.181 219 A CA 0.881 52.888 52.037 -0.050 0.000 0.623 219 A CB -0.694 18.270 19.000 -0.059 0.000 0.818 219 A HN 0.347 nan 8.150 nan 0.000 0.443 220 L N -0.686 120.445 121.223 -0.154 0.000 2.083 220 L HA -0.190 4.150 4.340 0.000 0.000 0.209 220 L C 2.864 179.573 176.870 -0.268 0.000 1.083 220 L CA 1.622 56.299 54.840 -0.272 0.000 0.752 220 L CB -0.632 41.296 42.059 -0.219 0.000 0.899 220 L HN 0.463 nan 8.230 nan 0.000 0.433 221 A N -1.422 121.304 122.820 -0.158 0.000 2.067 221 A HA -0.275 4.045 4.320 0.000 0.000 0.219 221 A C 2.006 179.524 177.584 -0.110 0.000 1.158 221 A CA 1.258 53.216 52.037 -0.132 0.000 0.661 221 A CB -0.609 18.344 19.000 -0.078 0.000 0.801 221 A HN 0.590 nan 8.150 nan 0.000 0.452 222 Y N 1.485 121.679 120.300 -0.177 0.000 2.231 222 Y HA -0.124 4.426 4.550 0.000 0.000 0.294 222 Y C 2.792 178.585 175.900 -0.177 0.000 1.120 222 Y CA 1.577 59.591 58.100 -0.144 0.000 1.141 222 Y CB -0.554 37.833 38.460 -0.121 0.000 1.022 222 Y HN 0.376 nan 8.280 nan 0.000 0.523 223 S N -0.469 114.949 115.700 -0.471 0.000 2.355 223 S HA -0.182 4.288 4.470 0.000 0.000 0.222 223 S C 2.063 176.287 174.600 -0.625 0.000 1.031 223 S CA 1.441 59.248 58.200 -0.655 0.000 0.993 223 S CB -1.316 61.427 63.200 -0.762 0.000 0.859 223 S HN 0.248 nan 8.310 nan 0.000 0.453 224 V N 4.216 123.779 119.914 -0.586 0.000 2.250 224 V HA -0.150 3.970 4.120 0.000 0.000 0.253 224 V C 0.182 176.138 176.094 -0.230 0.000 1.065 224 V CA 2.464 64.561 62.300 -0.339 0.000 1.039 224 V CB -1.632 29.997 31.823 -0.324 0.000 0.647 224 V HN 0.540 nan 8.190 nan 0.000 0.446 225 P HA -0.051 nan 4.420 nan 0.000 0.224 225 P C 1.826 179.100 177.300 -0.044 0.000 1.157 225 P CA 1.810 64.844 63.100 -0.109 0.000 0.799 225 P CB 0.012 31.648 31.700 -0.107 0.000 0.809 226 S N -1.169 114.383 115.700 -0.248 0.000 2.446 226 S HA 0.221 4.691 4.470 0.000 0.000 0.225 226 S C 1.896 176.449 174.600 -0.078 0.000 1.016 226 S CA 1.241 59.288 58.200 -0.256 0.000 0.943 226 S CB -1.146 61.639 63.200 -0.692 0.000 0.786 226 S HN 0.295 nan 8.310 nan 0.000 0.508 227 G N 1.430 110.236 108.800 0.010 0.000 2.284 227 G HA2 -0.261 3.699 3.960 0.000 0.000 0.230 227 G HA3 -0.261 3.699 3.960 0.000 0.000 0.230 227 G C 0.008 175.098 174.900 0.316 0.000 1.021 227 G CA 0.213 45.450 45.100 0.229 0.000 0.619 227 G HN 0.639 nan 8.290 nan 0.000 0.510 228 D N 0.516 120.984 120.400 0.114 0.000 2.441 228 D HA 0.193 4.833 4.640 0.000 0.000 0.243 228 D C 0.896 177.309 176.300 0.189 0.000 1.257 228 D CA -0.329 53.785 54.000 0.190 0.000 1.027 228 D CB -0.335 40.581 40.800 0.193 0.000 1.084 228 D HN 0.443 nan 8.370 nan 0.000 0.514 229 W N 2.006 123.363 121.300 0.095 0.000 2.658 229 W HA -0.047 4.613 4.660 0.000 0.000 0.263 229 W C 1.601 178.210 176.519 0.150 0.000 1.274 229 W CA -0.174 57.228 57.345 0.095 0.000 1.343 229 W CB -0.619 28.882 29.460 0.070 0.000 1.106 229 W HN 0.477 nan 8.180 nan 0.000 0.615 230 Y N 1.585 122.027 120.300 0.236 0.000 2.639 230 Y HA -0.161 4.389 4.550 0.000 0.000 0.297 230 Y C 2.366 178.335 175.900 0.115 0.000 1.151 230 Y CA 1.039 59.230 58.100 0.151 0.000 1.335 230 Y CB -0.659 37.872 38.460 0.118 0.000 0.994 230 Y HN -0.037 nan 8.280 nan 0.000 0.548 231 S N -1.035 114.686 115.700 0.034 0.000 2.489 231 S HA -0.091 4.379 4.470 0.000 0.000 0.228 231 S C 1.754 176.319 174.600 -0.057 0.000 0.995 231 S CA 0.809 58.981 58.200 -0.046 0.000 0.934 231 S CB -0.738 62.531 63.200 0.116 0.000 0.771 231 S HN 0.512 nan 8.310 nan 0.000 0.522 232 L N 0.499 121.717 121.223 -0.009 0.000 2.376 232 L HA 0.078 4.418 4.340 0.000 0.000 0.219 232 L C 2.378 179.250 176.870 0.003 0.000 1.133 232 L CA 0.202 55.041 54.840 0.000 0.000 0.816 232 L CB -0.607 41.479 42.059 0.044 0.000 0.933 232 L HN 0.294 nan 8.230 nan 0.000 0.449 233 L N 0.803 122.009 121.223 -0.028 0.000 2.064 233 L HA -0.292 4.048 4.340 0.000 0.000 0.216 233 L C 2.644 179.504 176.870 -0.016 0.000 1.077 233 L CA 2.258 57.084 54.840 -0.024 0.000 0.766 233 L CB -0.866 41.122 42.059 -0.119 0.000 0.890 233 L HN 0.240 nan 8.230 nan 0.000 0.435 234 A N -1.209 121.582 122.820 -0.048 0.000 1.930 234 A HA -0.024 4.296 4.320 0.000 0.000 0.217 234 A C 2.409 180.004 177.584 0.018 0.000 1.175 234 A CA 1.716 53.741 52.037 -0.020 0.000 0.627 234 A CB -0.979 17.993 19.000 -0.045 0.000 0.815 234 A HN 0.560 nan 8.150 nan 0.000 0.443 235 A N -0.633 122.193 122.820 0.010 0.000 1.969 235 A HA 0.110 4.430 4.320 0.000 0.000 0.218 235 A C 2.116 179.732 177.584 0.054 0.000 1.169 235 A CA 1.396 53.448 52.037 0.025 0.000 0.635 235 A CB -0.372 18.630 19.000 0.003 0.000 0.810 235 A HN 0.458 nan 8.150 nan 0.000 0.445 236 L N -1.151 120.108 121.223 0.061 0.000 2.200 236 L HA 0.064 4.404 4.340 0.000 0.000 0.200 236 L C 1.226 178.154 176.870 0.096 0.000 1.072 236 L CA 0.137 55.022 54.840 0.076 0.000 0.787 236 L CB -0.394 41.713 42.059 0.080 0.000 0.957 236 L HN 0.428 nan 8.230 nan 0.000 0.459 237 N N 0.835 119.589 118.700 0.090 0.000 2.399 237 N HA -0.080 4.660 4.740 0.000 0.000 0.284 237 N C -0.707 174.889 175.510 0.143 0.000 1.283 237 N CA 0.145 53.250 53.050 0.092 0.000 0.972 237 N CB -0.013 38.510 38.487 0.060 0.000 1.328 237 N HN 0.208 nan 8.380 nan 0.000 0.486 238 H N 1.571 120.649 119.070 0.014 0.000 3.024 238 H HA -0.010 4.546 4.556 0.000 0.000 0.324 238 H C 0.013 175.342 175.328 0.002 0.000 1.347 238 H CA -0.452 55.602 56.048 0.010 0.000 1.182 238 H CB 1.196 30.967 29.762 0.016 0.000 1.889 238 H HN 0.474 nan 8.280 nan 0.000 0.528 239 E N 1.170 121.531 120.200 0.268 0.000 2.160 239 E HA -0.146 4.204 4.350 0.000 0.000 0.195 239 E C 0.290 177.025 176.600 0.225 0.000 0.991 239 E CA 1.051 57.573 56.400 0.204 0.000 0.810 239 E CB 0.321 30.077 29.700 0.092 0.000 0.742 239 E HN 0.442 nan 8.360 nan 0.000 0.466 240 Q N -0.262 119.738 119.800 0.333 0.000 2.387 240 Q HA 0.115 4.455 4.340 0.000 0.000 0.211 240 Q C 1.490 177.436 176.000 -0.089 0.000 0.952 240 Q CA 0.515 56.296 55.803 -0.037 0.000 0.957 240 Q CB 0.120 28.689 28.738 -0.282 0.000 1.002 240 Q HN 0.313 nan 8.270 nan 0.000 0.502 241 A N 2.493 125.323 122.820 0.016 0.000 1.903 241 A HA -0.187 4.133 4.320 0.000 0.000 0.219 241 A C -0.251 177.304 177.584 -0.049 0.000 1.191 241 A CA 1.694 53.732 52.037 0.002 0.000 0.638 241 A CB -1.445 17.580 19.000 0.042 0.000 0.823 241 A HN 0.340 nan 8.150 nan 0.000 0.451 242 P HA -0.130 nan 4.420 nan 0.000 0.216 242 P C 1.585 178.790 177.300 -0.159 0.000 1.153 242 P CA 1.976 65.027 63.100 -0.081 0.000 0.848 242 P CB -0.230 31.426 31.700 -0.073 0.000 0.787 243 A N 0.319 122.979 122.820 -0.266 0.000 1.972 243 A HA -0.156 4.164 4.320 0.000 0.000 0.219 243 A C 2.418 179.535 177.584 -0.779 0.000 1.169 243 A CA 1.267 53.005 52.037 -0.498 0.000 0.635 243 A CB -1.049 17.606 19.000 -0.575 0.000 0.810 243 A HN 0.100 nan 8.150 nan 0.000 0.446 244 R N -1.170 119.031 120.500 -0.498 0.000 2.093 244 R HA 0.040 4.380 4.340 0.000 0.000 0.224 244 R C 1.772 178.060 176.300 -0.020 0.000 1.101 244 R CA 0.808 56.761 56.100 -0.244 0.000 0.979 244 R CB -0.324 29.944 30.300 -0.054 0.000 0.877 244 R HN 0.338 nan 8.270 nan 0.000 0.441 245 L N 0.376 121.588 121.223 -0.018 0.000 2.083 245 L HA -0.178 4.162 4.340 0.000 0.000 0.209 245 L C 2.312 179.239 176.870 0.097 0.000 1.083 245 L CA 1.869 56.745 54.840 0.060 0.000 0.752 245 L CB -1.220 40.870 42.059 0.053 0.000 0.899 245 L HN 0.247 nan 8.230 nan 0.000 0.433 246 H N -1.571 117.460 119.070 -0.066 0.000 2.321 246 H HA -0.216 4.340 4.556 0.000 0.000 0.300 246 H C 1.970 177.340 175.328 0.069 0.000 1.087 246 H CA 1.825 57.848 56.048 -0.041 0.000 1.319 246 H CB -0.166 29.512 29.762 -0.140 0.000 1.379 246 H HN 0.172 nan 8.280 nan 0.000 0.501 247 W N 0.585 121.795 121.300 -0.149 0.000 2.317 247 W HA -0.194 4.466 4.660 0.000 0.000 0.318 247 W C 2.492 178.921 176.519 -0.149 0.000 1.227 247 W CA 1.384 58.594 57.345 -0.226 0.000 1.269 247 W CB -1.431 27.922 29.460 -0.178 0.000 1.155 247 W HN 0.360 nan 8.180 nan 0.000 0.484 248 L N 0.982 122.309 121.223 0.172 0.000 2.187 248 L HA -0.115 4.225 4.340 0.000 0.000 0.213 248 L C 2.226 179.159 176.870 0.106 0.000 1.100 248 L CA 2.496 57.409 54.840 0.122 0.000 0.765 248 L CB -1.021 41.123 42.059 0.142 0.000 0.904 248 L HN -0.090 nan 8.230 nan 0.000 0.437 249 A N -1.116 121.757 122.820 0.087 0.000 1.898 249 A HA -0.134 4.186 4.320 0.000 0.000 0.214 249 A C 2.371 179.982 177.584 0.046 0.000 1.183 249 A CA 1.710 53.797 52.037 0.084 0.000 0.622 249 A CB -1.251 17.816 19.000 0.112 0.000 0.824 249 A HN 0.593 nan 8.150 nan 0.000 0.444 250 T N -1.179 113.365 114.554 -0.016 0.000 2.803 250 T HA -0.107 4.243 4.350 0.000 0.000 0.269 250 T C 1.796 176.501 174.700 0.007 0.000 1.052 250 T CA 1.574 63.659 62.100 -0.025 0.000 1.136 250 T CB -0.576 68.243 68.868 -0.082 0.000 0.864 250 T HN 0.279 nan 8.240 nan 0.000 0.467 251 L N -0.429 120.803 121.223 0.015 0.000 2.093 251 L HA 0.048 4.388 4.340 0.000 0.000 0.208 251 L C 2.672 179.577 176.870 0.058 0.000 1.085 251 L CA 0.474 55.328 54.840 0.022 0.000 0.755 251 L CB -0.527 41.539 42.059 0.012 0.000 0.904 251 L HN 0.227 nan 8.230 nan 0.000 0.435 252 L N -0.917 120.356 121.223 0.083 0.000 2.056 252 L HA -0.190 4.150 4.340 0.000 0.000 0.207 252 L C 2.439 179.361 176.870 0.086 0.000 1.078 252 L CA 1.730 56.633 54.840 0.106 0.000 0.749 252 L CB -0.763 41.367 42.059 0.118 0.000 0.901 252 L HN 0.260 nan 8.230 nan 0.000 0.433 253 M N -0.181 119.458 119.600 0.065 0.000 2.084 253 M HA -0.239 4.241 4.480 0.000 0.000 0.259 253 M C 1.880 178.214 176.300 0.057 0.000 1.072 253 M CA 1.891 57.222 55.300 0.053 0.000 1.107 253 M CB -0.653 31.971 32.600 0.040 0.000 1.299 253 M HN 0.191 nan 8.290 nan 0.000 0.413 254 D N 0.197 120.625 120.400 0.047 0.000 2.192 254 D HA -0.249 4.391 4.640 0.000 0.000 0.189 254 D C 1.928 178.266 176.300 0.063 0.000 1.007 254 D CA 2.157 56.183 54.000 0.044 0.000 0.859 254 D CB -0.656 40.160 40.800 0.027 0.000 0.936 254 D HN 0.563 nan 8.370 nan 0.000 0.447 255 A N 0.517 123.385 122.820 0.079 0.000 1.908 255 A HA -0.156 4.164 4.320 0.000 0.000 0.218 255 A C 2.449 180.149 177.584 0.193 0.000 1.181 255 A CA 1.055 53.155 52.037 0.106 0.000 0.627 255 A CB -0.832 18.246 19.000 0.130 0.000 0.818 255 A HN 0.259 nan 8.150 nan 0.000 0.445 256 L N -0.643 120.691 121.223 0.185 0.000 2.017 256 L HA -0.221 4.119 4.340 0.000 0.000 0.208 256 L C 2.615 179.626 176.870 0.236 0.000 1.073 256 L CA 1.843 56.816 54.840 0.222 0.000 0.745 256 L CB -0.292 41.830 42.059 0.106 0.000 0.894 256 L HN 0.387 nan 8.230 nan 0.000 0.432 257 K N -0.681 119.793 120.400 0.123 0.000 2.103 257 K HA -0.250 4.070 4.320 0.000 0.000 0.207 257 K C 2.170 178.858 176.600 0.146 0.000 1.048 257 K CA 1.342 57.687 56.287 0.095 0.000 0.930 257 K CB -0.242 32.285 32.500 0.044 0.000 0.716 257 K HN 0.214 nan 8.250 nan 0.000 0.444 258 R N 0.427 120.991 120.500 0.105 0.000 2.120 258 R HA -0.136 4.204 4.340 0.000 0.000 0.234 258 R C 2.035 178.354 176.300 0.033 0.000 1.123 258 R CA 1.176 57.298 56.100 0.038 0.000 0.975 258 R CB -0.063 30.218 30.300 -0.032 0.000 0.866 258 R HN 0.343 nan 8.270 nan 0.000 0.446 259 H N -0.992 118.146 119.070 0.114 0.000 2.457 259 H HA -0.073 4.483 4.556 0.000 0.000 0.294 259 H C 0.951 176.261 175.328 -0.030 0.000 1.064 259 H CA 1.151 57.228 56.048 0.049 0.000 1.330 259 H CB 0.203 30.000 29.762 0.058 0.000 1.395 259 H HN 0.451 nan 8.280 nan 0.000 0.541 260 H N -0.877 118.265 119.070 0.120 0.000 2.529 260 H HA 0.127 4.683 4.556 0.000 0.000 0.277 260 H C 1.004 176.354 175.328 0.038 0.000 1.004 260 H CA 0.395 56.484 56.048 0.068 0.000 1.167 260 H CB 0.810 30.604 29.762 0.054 0.000 1.445 260 H HN 0.414 nan 8.280 nan 0.000 0.554 261 G N 1.626 110.496 108.800 0.116 0.000 2.246 261 G HA2 -0.264 3.696 3.960 0.000 0.000 0.273 261 G HA3 -0.264 3.696 3.960 0.000 0.000 0.273 261 G C 0.298 175.234 174.900 0.061 0.000 1.055 261 G CA 0.236 45.372 45.100 0.061 0.000 0.851 261 G HN 0.596 nan 8.290 nan 0.000 0.500 262 A N -0.275 122.588 122.820 0.072 0.000 2.354 262 A HA 0.842 5.162 4.320 0.000 0.000 0.281 262 A C 1.597 179.199 177.584 0.030 0.000 1.174 262 A CA 0.855 52.921 52.037 0.048 0.000 0.828 262 A CB 0.628 19.654 19.000 0.044 0.000 1.099 262 A HN 1.812 nan 8.150 nan 0.000 0.516 263 A N 2.544 125.376 122.820 0.021 0.000 1.883 263 A HA -0.082 4.238 4.320 0.000 0.000 0.217 263 A C 1.302 178.893 177.584 0.012 0.000 1.186 263 A CA 1.067 53.112 52.037 0.014 0.000 0.624 263 A CB -0.375 18.631 19.000 0.010 0.000 0.822 263 A HN 0.778 nan 8.150 nan 0.000 0.444 264 Q N -0.096 119.711 119.800 0.012 0.000 2.304 264 Q HA 0.449 4.789 4.340 0.000 0.000 0.260 264 Q C -1.141 174.867 176.000 0.013 0.000 0.965 264 Q CA 0.203 56.012 55.803 0.010 0.000 0.898 264 Q CB 1.374 30.117 28.738 0.007 0.000 1.196 264 Q HN 0.182 nan 8.270 nan 0.000 0.402 265 V N 2.290 122.212 119.914 0.013 0.000 2.686 265 V HA 0.135 4.255 4.120 0.000 0.000 0.306 265 V C 0.846 176.950 176.094 0.017 0.000 1.065 265 V CA -0.363 61.946 62.300 0.015 0.000 0.894 265 V CB 2.128 33.959 31.823 0.013 0.000 1.004 265 V HN 0.836 nan 8.190 nan 0.000 0.424 266 T N 2.159 116.723 114.554 0.017 0.000 2.812 266 T HA -0.038 4.312 4.350 0.000 0.000 0.264 266 T C 0.931 175.643 174.700 0.021 0.000 1.042 266 T CA 1.142 63.255 62.100 0.022 0.000 1.140 266 T CB -0.105 68.775 68.868 0.019 0.000 0.870 266 T HN 0.624 nan 8.240 nan 0.000 0.445 267 N N 2.776 121.479 118.700 0.007 0.000 3.298 267 N HA 0.163 4.903 4.740 0.000 0.000 0.292 267 N C 1.289 176.804 175.510 0.008 0.000 1.271 267 N CA -0.027 53.021 53.050 -0.003 0.000 1.184 267 N CB 1.134 39.601 38.487 -0.034 0.000 1.452 267 N HN 0.266 nan 8.380 nan 0.000 0.534 268 V N -2.387 117.542 119.914 0.026 0.000 2.809 268 V HA -0.139 3.981 4.120 0.000 0.000 0.256 268 V C 1.778 177.892 176.094 0.034 0.000 1.080 268 V CA 1.171 63.487 62.300 0.027 0.000 1.102 268 V CB -0.323 31.519 31.823 0.032 0.000 0.705 268 V HN 0.209 nan 8.190 nan 0.000 0.475 269 D N 1.834 122.265 120.400 0.053 0.000 2.158 269 D HA -0.144 4.496 4.640 0.000 0.000 0.197 269 D C 1.149 177.467 176.300 0.031 0.000 0.995 269 D CA 2.102 56.146 54.000 0.074 0.000 0.846 269 D CB 0.006 40.868 40.800 0.103 0.000 0.941 269 D HN 0.689 nan 8.370 nan 0.000 0.456 270 V N -3.280 116.635 119.914 0.001 0.000 2.637 270 V HA 0.375 4.495 4.120 0.000 0.000 0.296 270 V C -2.029 174.055 176.094 -0.018 0.000 1.118 270 V CA -0.937 61.354 62.300 -0.015 0.000 1.230 270 V CB 1.000 32.798 31.823 -0.042 0.000 1.360 270 V HN -0.132 nan 8.190 nan 0.000 0.620 271 P HA -0.150 nan 4.420 nan 0.000 0.218 271 P C 1.736 179.027 177.300 -0.014 0.000 1.146 271 P CA 2.246 65.341 63.100 -0.008 0.000 0.820 271 P CB 0.053 31.752 31.700 -0.003 0.000 0.778 272 G N 0.045 108.835 108.800 -0.016 0.000 2.432 272 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 272 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 272 G C 1.478 176.359 174.900 -0.031 0.000 1.135 272 G CA 0.418 45.506 45.100 -0.020 0.000 0.767 272 G HN 0.227 nan 8.290 nan 0.000 0.550 273 L N 1.290 122.490 121.223 -0.039 0.000 1.993 273 L HA 0.017 4.357 4.340 0.000 0.000 0.206 273 L C 3.035 179.881 176.870 -0.040 0.000 1.074 273 L CA 2.125 56.932 54.840 -0.055 0.000 0.746 273 L CB -1.035 40.985 42.059 -0.065 0.000 0.896 273 L HN 0.197 nan 8.230 nan 0.000 0.435 274 V N -0.405 119.495 119.914 -0.024 0.000 2.546 274 V HA -0.253 3.868 4.120 0.000 0.000 0.254 274 V C 2.340 178.430 176.094 -0.007 0.000 1.076 274 V CA 1.931 64.227 62.300 -0.005 0.000 1.087 274 V CB -1.362 30.461 31.823 0.001 0.000 0.674 274 V HN 0.534 nan 8.190 nan 0.000 0.470 275 A N 0.236 123.046 122.820 -0.016 0.000 1.825 275 A HA -0.206 4.115 4.320 0.000 0.000 0.214 275 A C 2.280 179.863 177.584 -0.002 0.000 1.206 275 A CA 1.808 53.835 52.037 -0.017 0.000 0.609 275 A CB -0.990 18.002 19.000 -0.013 0.000 0.851 275 A HN 0.705 nan 8.150 nan 0.000 0.445 276 E N -0.324 119.869 120.200 -0.013 0.000 2.086 276 E HA -0.246 4.104 4.350 0.000 0.000 0.200 276 E C 1.965 178.545 176.600 -0.034 0.000 1.012 276 E CA 1.446 57.830 56.400 -0.027 0.000 0.812 276 E CB -0.276 29.343 29.700 -0.135 0.000 0.743 276 E HN 0.540 nan 8.360 nan 0.000 0.453 277 L N 0.248 121.448 121.223 -0.038 0.000 1.978 277 L HA -0.277 4.063 4.340 0.000 0.000 0.218 277 L C 2.557 179.505 176.870 0.130 0.000 1.075 277 L CA 1.768 56.631 54.840 0.039 0.000 0.767 277 L CB -0.451 41.641 42.059 0.055 0.000 0.890 277 L HN 0.303 nan 8.230 nan 0.000 0.434 278 A N -0.461 122.415 122.820 0.094 0.000 2.024 278 A HA -0.222 4.098 4.320 0.000 0.000 0.220 278 A C 1.897 179.555 177.584 0.124 0.000 1.164 278 A CA 1.928 54.020 52.037 0.093 0.000 0.643 278 A CB -0.618 18.298 19.000 -0.141 0.000 0.806 278 A HN 0.584 nan 8.150 nan 0.000 0.451 279 N N -0.236 118.546 118.700 0.135 0.000 2.135 279 N HA -0.106 4.634 4.740 0.000 0.000 0.186 279 N C 1.438 177.096 175.510 0.247 0.000 1.027 279 N CA 1.580 54.738 53.050 0.180 0.000 0.849 279 N CB -0.693 37.919 38.487 0.208 0.000 1.002 279 N HN 0.740 nan 8.380 nan 0.000 0.425 280 H N -0.225 118.896 119.070 0.085 0.000 2.547 280 H HA 0.183 4.739 4.556 0.000 0.000 0.272 280 H C 0.082 175.474 175.328 0.108 0.000 0.989 280 H CA 0.246 56.349 56.048 0.091 0.000 1.214 280 H CB 0.635 30.457 29.762 0.100 0.000 1.389 280 H HN 0.028 nan 8.280 nan 0.000 0.577 281 L N 2.045 123.427 121.223 0.265 0.000 2.372 281 L HA 0.197 4.537 4.340 0.000 0.000 0.274 281 L C 0.403 177.365 176.870 0.154 0.000 0.988 281 L CA -0.768 54.182 54.840 0.183 0.000 0.833 281 L CB 1.918 44.084 42.059 0.178 0.000 1.236 281 L HN 0.089 nan 8.230 nan 0.000 0.410 282 S N 2.904 118.622 115.700 0.030 0.000 2.559 282 S HA 0.107 4.578 4.470 0.000 0.000 0.282 282 S C -1.348 173.095 174.600 -0.263 0.000 1.336 282 S CA -0.735 57.394 58.200 -0.118 0.000 1.037 282 S CB 0.374 63.518 63.200 -0.094 0.000 0.853 282 S HN 0.586 nan 8.310 nan 0.000 0.523 283 P HA -0.101 nan 4.420 nan 0.000 0.225 283 P C 1.434 178.643 177.300 -0.152 0.000 1.148 283 P CA 1.405 64.276 63.100 -0.381 0.000 0.779 283 P CB -0.230 31.236 31.700 -0.390 0.000 0.780 284 S N 0.039 115.653 115.700 -0.143 0.000 2.362 284 S HA -0.059 4.412 4.470 0.000 0.000 0.221 284 S C 2.286 176.814 174.600 -0.120 0.000 1.032 284 S CA 0.271 58.402 58.200 -0.115 0.000 0.973 284 S CB -1.031 62.100 63.200 -0.115 0.000 0.849 284 S HN -0.039 nan 8.310 nan 0.000 0.465 285 R N 0.991 121.426 120.500 -0.109 0.000 2.096 285 R HA 0.013 4.353 4.340 0.000 0.000 0.240 285 R C 2.361 178.619 176.300 -0.070 0.000 1.139 285 R CA 1.781 57.823 56.100 -0.096 0.000 0.952 285 R CB -0.714 29.554 30.300 -0.054 0.000 0.854 285 R HN 0.464 nan 8.270 nan 0.000 0.436 286 L N 0.142 121.343 121.223 -0.036 0.000 2.017 286 L HA -0.254 4.086 4.340 0.000 0.000 0.208 286 L C 2.687 179.552 176.870 -0.009 0.000 1.073 286 L CA 1.244 56.088 54.840 0.008 0.000 0.745 286 L CB -0.546 41.543 42.059 0.050 0.000 0.894 286 L HN 0.321 nan 8.230 nan 0.000 0.432 287 Q N -0.159 119.617 119.800 -0.039 0.000 2.045 287 Q HA -0.260 4.080 4.340 0.000 0.000 0.206 287 Q C 2.406 178.364 176.000 -0.069 0.000 0.991 287 Q CA 2.031 57.805 55.803 -0.047 0.000 0.851 287 Q CB -0.488 28.209 28.738 -0.068 0.000 0.911 287 Q HN 0.562 nan 8.270 nan 0.000 0.418 288 A N 1.201 123.939 122.820 -0.136 0.000 1.869 288 A HA -0.230 4.090 4.320 0.000 0.000 0.218 288 A C 2.177 179.728 177.584 -0.055 0.000 1.203 288 A CA 1.857 53.761 52.037 -0.221 0.000 0.638 288 A CB -0.964 17.735 19.000 -0.501 0.000 0.831 288 A HN 0.370 nan 8.150 nan 0.000 0.450 289 I N -0.733 119.850 120.570 0.021 0.000 2.179 289 I HA -0.266 3.904 4.170 0.000 0.000 0.242 289 I C 2.519 178.681 176.117 0.075 0.000 1.088 289 I CA 1.320 62.671 61.300 0.085 0.000 1.357 289 I CB -0.477 37.524 38.000 0.002 0.000 1.051 289 I HN 0.358 nan 8.210 nan 0.000 0.409 290 L N 0.793 122.050 121.223 0.056 0.000 2.064 290 L HA -0.259 4.081 4.340 0.000 0.000 0.216 290 L C 2.495 179.410 176.870 0.076 0.000 1.077 290 L CA 2.007 56.889 54.840 0.069 0.000 0.766 290 L CB -0.770 41.320 42.059 0.051 0.000 0.890 290 L HN 0.364 nan 8.230 nan 0.000 0.435 291 G N -1.101 107.728 108.800 0.048 0.000 2.414 291 G HA2 -0.273 3.687 3.960 0.000 0.000 0.215 291 G HA3 -0.273 3.687 3.960 0.000 0.000 0.215 291 G C 0.995 175.936 174.900 0.068 0.000 1.188 291 G CA 0.897 46.024 45.100 0.046 0.000 0.783 291 G HN 0.356 nan 8.290 nan 0.000 0.537 292 D N 0.051 120.491 120.400 0.067 0.000 2.123 292 D HA -0.100 4.541 4.640 0.000 0.000 0.196 292 D C 2.676 179.044 176.300 0.113 0.000 0.992 292 D CA 0.736 54.792 54.000 0.094 0.000 0.833 292 D CB -0.294 40.588 40.800 0.136 0.000 0.954 292 D HN 0.178 nan 8.370 nan 0.000 0.455 293 V N -0.063 119.919 119.914 0.114 0.000 2.343 293 V HA -0.286 3.834 4.120 0.000 0.000 0.247 293 V C 2.552 178.720 176.094 0.125 0.000 1.051 293 V CA 1.246 63.618 62.300 0.119 0.000 1.036 293 V CB -0.401 31.498 31.823 0.126 0.000 0.654 293 V HN 0.389 nan 8.190 nan 0.000 0.451 294 C N -0.940 118.444 119.300 0.140 0.000 2.436 294 C HA -0.160 4.300 4.460 0.000 0.000 0.277 294 C C 2.623 177.721 174.990 0.179 0.000 1.241 294 C CA 0.984 60.095 59.018 0.154 0.000 1.721 294 C CB -1.231 26.612 27.740 0.171 0.000 2.043 294 C HN 0.615 nan 8.230 nan 0.000 0.472 295 H N -0.685 118.417 119.070 0.053 0.000 2.389 295 H HA -0.080 4.476 4.556 0.000 0.000 0.299 295 H C 2.084 177.436 175.328 0.041 0.000 1.081 295 H CA 1.388 57.465 56.048 0.047 0.000 1.345 295 H CB -0.027 29.772 29.762 0.061 0.000 1.393 295 H HN 0.350 nan 8.280 nan 0.000 0.520 296 I N 0.678 121.347 120.570 0.165 0.000 2.394 296 I HA -0.209 3.961 4.170 0.000 0.000 0.251 296 I C 2.662 178.823 176.117 0.073 0.000 1.136 296 I CA 0.942 62.304 61.300 0.103 0.000 1.425 296 I CB -0.277 37.777 38.000 0.090 0.000 1.079 296 I HN 0.098 nan 8.210 nan 0.000 0.425 297 R N 0.328 120.871 120.500 0.072 0.000 2.092 297 R HA -0.198 4.142 4.340 0.000 0.000 0.231 297 R C 2.284 178.594 176.300 0.017 0.000 1.119 297 R CA 1.444 57.569 56.100 0.041 0.000 0.970 297 R CB -0.216 30.109 30.300 0.042 0.000 0.864 297 R HN 0.378 nan 8.270 nan 0.000 0.440 298 E N 1.078 121.288 120.200 0.017 0.000 2.072 298 E HA -0.216 4.134 4.350 0.000 0.000 0.191 298 E C 1.698 178.296 176.600 -0.005 0.000 0.985 298 E CA 1.514 57.906 56.400 -0.013 0.000 0.801 298 E CB -0.027 29.644 29.700 -0.048 0.000 0.750 298 E HN 0.593 nan 8.360 nan 0.000 0.452 299 Q N 0.301 120.111 119.800 0.016 0.000 2.226 299 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 299 Q C 2.532 178.539 176.000 0.012 0.000 0.975 299 Q CA 1.024 56.836 55.803 0.016 0.000 0.866 299 Q CB -0.324 28.433 28.738 0.031 0.000 0.915 299 Q HN 0.323 nan 8.270 nan 0.000 0.440 300 L N 0.049 121.280 121.223 0.014 0.000 2.027 300 L HA -0.112 4.228 4.340 0.000 0.000 0.206 300 L C 2.617 179.487 176.870 0.000 0.000 1.074 300 L CA 1.139 55.985 54.840 0.011 0.000 0.745 300 L CB -0.416 41.652 42.059 0.015 0.000 0.898 300 L HN 0.287 nan 8.230 nan 0.000 0.433 301 M N -0.352 119.242 119.600 -0.009 0.000 2.077 301 M HA -0.148 4.332 4.480 0.000 0.000 0.261 301 M C 2.630 178.921 176.300 -0.015 0.000 1.070 301 M CA 2.116 57.405 55.300 -0.018 0.000 1.125 301 M CB -0.437 32.144 32.600 -0.032 0.000 1.339 301 M HN 0.382 nan 8.290 nan 0.000 0.409 302 S N 0.257 115.948 115.700 -0.016 0.000 2.326 302 S HA -0.011 4.459 4.470 0.000 0.000 0.211 302 S C 0.969 175.564 174.600 -0.008 0.000 1.031 302 S CA 0.103 58.294 58.200 -0.015 0.000 0.985 302 S CB -1.147 62.041 63.200 -0.020 0.000 0.961 302 S HN 0.213 nan 8.310 nan 0.000 0.436 303 V N 3.507 123.418 119.914 -0.005 0.000 2.583 303 V HA -0.047 4.073 4.120 0.000 0.000 0.302 303 V C 1.768 177.862 176.094 0.000 0.000 1.033 303 V CA 0.889 63.189 62.300 -0.001 0.000 1.194 303 V CB -0.443 31.382 31.823 0.003 0.000 0.879 303 V HN 0.716 nan 8.190 nan 0.000 0.482 304 T N 3.811 118.364 114.554 -0.000 0.000 2.653 304 T HA -0.194 4.156 4.350 0.000 0.000 0.267 304 T C 1.065 175.766 174.700 0.002 0.000 1.037 304 T CA 1.916 64.016 62.100 0.000 0.000 1.159 304 T CB -0.157 68.712 68.868 0.000 0.000 0.859 304 T HN 1.108 nan 8.240 nan 0.000 0.449 305 G N 0.128 108.930 108.800 0.003 0.000 4.574 305 G HA2 0.491 4.451 3.960 0.000 0.000 0.236 305 G HA3 0.491 4.451 3.960 0.000 0.000 0.236 305 G C -0.229 174.675 174.900 0.007 0.000 1.733 305 G CA -0.767 44.336 45.100 0.005 0.000 0.605 305 G HN 0.368 nan 8.290 nan 0.000 0.352 306 I N -0.021 120.555 120.570 0.009 0.000 3.211 306 I HA 0.200 4.370 4.170 0.000 0.000 0.297 306 I C 0.177 176.302 176.117 0.014 0.000 1.095 306 I CA -0.978 60.329 61.300 0.011 0.000 1.239 306 I CB 0.540 38.549 38.000 0.015 0.000 1.455 306 I HN 0.051 nan 8.210 nan 0.000 0.630 307 N N 2.503 121.213 118.700 0.016 0.000 2.405 307 N HA 0.061 4.801 4.740 0.000 0.000 0.260 307 N C 0.889 176.414 175.510 0.025 0.000 1.152 307 N CA 0.111 53.172 53.050 0.018 0.000 0.948 307 N CB 0.998 39.497 38.487 0.019 0.000 1.111 307 N HN 0.491 nan 8.380 nan 0.000 0.485 308 R N 2.803 123.318 120.500 0.025 0.000 2.091 308 R HA -0.161 4.179 4.340 0.000 0.000 0.238 308 R C 1.500 177.825 176.300 0.042 0.000 1.136 308 R CA 1.500 57.620 56.100 0.033 0.000 0.959 308 R CB 0.133 30.451 30.300 0.031 0.000 0.856 308 R HN 0.638 nan 8.270 nan 0.000 0.437 309 E N 0.464 120.687 120.200 0.040 0.000 2.017 309 E HA -0.215 4.135 4.350 0.000 0.000 0.193 309 E C 2.109 178.744 176.600 0.059 0.000 0.997 309 E CA 1.262 57.693 56.400 0.051 0.000 0.804 309 E CB -0.150 29.576 29.700 0.043 0.000 0.757 309 E HN 0.384 nan 8.360 nan 0.000 0.448 310 L N 0.552 121.802 121.223 0.045 0.000 1.970 310 L HA -0.219 4.121 4.340 0.000 0.000 0.212 310 L C 2.618 179.512 176.870 0.040 0.000 1.071 310 L CA 1.147 56.011 54.840 0.039 0.000 0.751 310 L CB -0.383 41.691 42.059 0.024 0.000 0.889 310 L HN 0.306 nan 8.230 nan 0.000 0.432 311 L N 0.351 121.596 121.223 0.037 0.000 1.978 311 L HA -0.323 4.017 4.340 0.000 0.000 0.218 311 L C 2.386 179.286 176.870 0.050 0.000 1.075 311 L CA 2.146 57.009 54.840 0.039 0.000 0.767 311 L CB -0.583 41.499 42.059 0.039 0.000 0.890 311 L HN 0.237 nan 8.230 nan 0.000 0.434 312 I N -1.721 118.887 120.570 0.065 0.000 2.226 312 I HA -0.320 3.850 4.170 0.000 0.000 0.245 312 I C 2.187 178.369 176.117 0.109 0.000 1.100 312 I CA 1.673 63.024 61.300 0.086 0.000 1.374 312 I CB -0.877 37.178 38.000 0.091 0.000 1.057 312 I HN 0.287 nan 8.210 nan 0.000 0.413 313 T N -0.116 114.509 114.554 0.118 0.000 2.759 313 T HA -0.247 4.103 4.350 0.000 0.000 0.269 313 T C 1.551 176.286 174.700 0.059 0.000 1.042 313 T CA 2.005 64.195 62.100 0.150 0.000 1.140 313 T CB -0.375 68.571 68.868 0.130 0.000 0.864 313 T HN 0.413 nan 8.240 nan 0.000 0.455 314 D N 0.605 121.022 120.400 0.028 0.000 2.123 314 D HA -0.002 4.638 4.640 0.000 0.000 0.200 314 D C 2.043 178.332 176.300 -0.019 0.000 0.976 314 D CA 0.520 54.512 54.000 -0.013 0.000 0.831 314 D CB -0.363 40.434 40.800 -0.005 0.000 0.974 314 D HN 0.255 nan 8.370 nan 0.000 0.469 315 L N 0.151 121.385 121.223 0.019 0.000 1.989 315 L HA -0.162 4.178 4.340 0.000 0.000 0.211 315 L C 2.344 179.216 176.870 0.003 0.000 1.071 315 L CA 1.088 55.937 54.840 0.015 0.000 0.749 315 L CB -0.325 41.771 42.059 0.062 0.000 0.890 315 L HN 0.197 nan 8.230 nan 0.000 0.431 316 L N -0.413 120.857 121.223 0.079 0.000 1.943 316 L HA -0.316 4.024 4.340 0.000 0.000 0.215 316 L C 2.640 179.540 176.870 0.050 0.000 1.074 316 L CA 1.632 56.557 54.840 0.142 0.000 0.759 316 L CB -0.889 41.336 42.059 0.277 0.000 0.888 316 L HN 0.317 nan 8.230 nan 0.000 0.433 317 L N -0.525 120.695 121.223 -0.005 0.000 2.051 317 L HA -0.271 4.070 4.340 0.000 0.000 0.214 317 L C 2.876 179.659 176.870 -0.145 0.000 1.076 317 L CA 1.379 56.163 54.840 -0.093 0.000 0.758 317 L CB -0.595 41.364 42.059 -0.165 0.000 0.890 317 L HN 0.294 nan 8.230 nan 0.000 0.433 318 R N 0.514 120.897 120.500 -0.195 0.000 2.096 318 R HA -0.147 4.193 4.340 0.000 0.000 0.235 318 R C 2.314 178.223 176.300 -0.653 0.000 1.127 318 R CA 1.303 57.184 56.100 -0.365 0.000 0.968 318 R CB -0.194 29.905 30.300 -0.335 0.000 0.861 318 R HN 0.346 nan 8.270 nan 0.000 0.440 319 I N 0.804 121.091 120.570 -0.472 0.000 2.226 319 I HA -0.265 3.905 4.170 0.000 0.000 0.245 319 I C 1.806 177.642 176.117 -0.468 0.000 1.100 319 I CA 1.527 62.516 61.300 -0.518 0.000 1.374 319 I CB -0.225 37.519 38.000 -0.427 0.000 1.057 319 I HN 0.287 nan 8.210 nan 0.000 0.413 320 E N -0.586 119.433 120.200 -0.302 0.000 2.268 320 E HA -0.261 4.090 4.350 0.000 0.000 0.195 320 E C 1.817 178.368 176.600 -0.082 0.000 0.995 320 E CA 0.811 57.109 56.400 -0.169 0.000 0.836 320 E CB -0.093 29.593 29.700 -0.023 0.000 0.763 320 E HN 0.485 nan 8.360 nan 0.000 0.491 321 H N -0.894 118.042 119.070 -0.223 0.000 2.512 321 H HA -0.050 4.506 4.556 0.000 0.000 0.279 321 H C 1.082 176.410 175.328 -0.000 0.000 0.999 321 H CA 0.971 56.946 56.048 -0.121 0.000 1.283 321 H CB 0.164 29.846 29.762 -0.132 0.000 1.421 321 H HN 0.141 nan 8.280 nan 0.000 0.554 322 Y N 0.099 120.327 120.300 -0.120 0.000 2.263 322 Y HA -0.068 4.482 4.550 0.000 0.000 0.292 322 Y C 2.231 178.021 175.900 -0.184 0.000 1.130 322 Y CA 0.609 58.611 58.100 -0.163 0.000 1.179 322 Y CB -0.652 37.716 38.460 -0.154 0.000 0.998 322 Y HN 0.204 nan 8.280 nan 0.000 0.532 323 L N -0.358 120.848 121.223 -0.028 0.000 2.275 323 L HA -0.128 4.212 4.340 0.000 0.000 0.215 323 L C 0.969 177.804 176.870 -0.058 0.000 1.119 323 L CA 0.730 55.535 54.840 -0.058 0.000 0.790 323 L CB -0.477 41.528 42.059 -0.089 0.000 0.919 323 L HN 0.141 nan 8.230 nan 0.000 0.443 324 Q N 0.902 120.639 119.800 -0.105 0.000 2.314 324 Q HA 0.198 4.538 4.340 0.000 0.000 0.258 324 Q C -2.087 173.841 176.000 -0.120 0.000 0.954 324 Q CA -1.925 53.809 55.803 -0.115 0.000 0.890 324 Q CB 0.936 29.566 28.738 -0.180 0.000 1.210 324 Q HN -0.027 nan 8.270 nan 0.000 0.410 325 P HA -0.027 nan 4.420 nan 0.000 0.264 325 P C 0.411 177.668 177.300 -0.072 0.000 1.193 325 P CA 0.845 63.908 63.100 -0.062 0.000 0.763 325 P CB 0.509 32.185 31.700 -0.039 0.000 0.810 326 G N 1.305 110.065 108.800 -0.067 0.000 2.232 326 G HA2 -0.213 3.747 3.960 0.000 0.000 0.226 326 G HA3 -0.213 3.747 3.960 0.000 0.000 0.226 326 G C 0.111 174.970 174.900 -0.069 0.000 0.996 326 G CA -0.192 44.873 45.100 -0.058 0.000 0.626 326 G HN 0.523 nan 8.290 nan 0.000 0.509 327 V N 1.417 121.265 119.914 -0.110 0.000 2.637 327 V HA 0.452 4.572 4.120 0.000 0.000 0.296 327 V C 1.069 177.120 176.094 -0.072 0.000 1.046 327 V CA 0.226 62.461 62.300 -0.109 0.000 1.066 327 V CB 1.744 33.431 31.823 -0.228 0.000 0.968 327 V HN 0.623 nan 8.190 nan 0.000 0.483 328 V N 7.746 127.635 119.914 -0.042 0.000 2.284 328 V HA 0.331 4.451 4.120 0.000 0.000 0.260 328 V C 0.250 176.287 176.094 -0.095 0.000 1.084 328 V CA -0.394 61.869 62.300 -0.062 0.000 0.894 328 V CB -0.007 31.793 31.823 -0.039 0.000 1.119 328 V HN 0.681 nan 8.190 nan 0.000 0.484 329 L N 7.061 128.168 121.223 -0.193 0.000 2.482 329 L HA 0.436 4.776 4.340 0.000 0.000 0.273 329 L C -1.531 175.168 176.870 -0.284 0.000 1.228 329 L CA -1.429 53.179 54.840 -0.387 0.000 0.827 329 L CB -0.613 41.115 42.059 -0.552 0.000 1.099 329 L HN 0.373 nan 8.230 nan 0.000 0.494 330 P HA 0.239 nan 4.420 nan 0.000 0.272 330 P C -0.895 176.269 177.300 -0.226 0.000 1.240 330 P CA -0.310 62.661 63.100 -0.215 0.000 0.791 330 P CB 1.530 33.128 31.700 -0.170 0.000 0.978 331 V N 1.626 121.397 119.914 -0.238 0.000 2.709 331 V HA 0.309 4.429 4.120 0.000 0.000 0.308 331 V C -2.108 173.762 176.094 -0.373 0.000 1.062 331 V CA -1.655 60.502 62.300 -0.238 0.000 0.901 331 V CB 1.246 32.962 31.823 -0.179 0.000 1.003 331 V HN 0.574 nan 8.190 nan 0.000 0.425 332 P HA 0.179 nan 4.420 nan 0.000 0.269 332 P C -0.529 176.569 177.300 -0.336 0.000 1.211 332 P CA 0.064 62.993 63.100 -0.285 0.000 0.781 332 P CB 0.264 31.907 31.700 -0.094 0.000 0.877 333 H N 0.633 119.710 119.070 0.011 0.000 2.570 333 H HA 0.458 5.014 4.556 0.000 0.000 0.342 333 H C 0.809 176.151 175.328 0.024 0.000 1.245 333 H CA -0.802 55.257 56.048 0.017 0.000 1.318 333 H CB 0.494 30.273 29.762 0.028 0.000 1.694 333 H HN 0.315 nan 8.280 nan 0.000 0.592 334 L N 0.000 121.320 121.223 0.162 0.000 2.949 334 L HA 0.000 4.340 4.340 0.000 0.000 0.249 334 L CA 0.000 54.893 54.840 0.088 0.000 0.813 334 L CB 0.000 42.107 42.059 0.080 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502