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 3glf_1_E 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 0.000 176.250 176.300 -0.083 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.046 0.000 1.302 2 R N 3.025 123.433 120.500 -0.154 0.000 2.873 2 R HA 0.648 4.989 4.340 0.003 0.000 0.264 2 R C -2.204 173.794 176.300 -0.505 0.000 1.026 2 R CA -0.410 55.525 56.100 -0.276 0.000 1.002 2 R CB 1.646 31.775 30.300 -0.285 0.000 1.174 2 R HN 0.734 nan 8.270 nan 0.000 0.488 3 W N 2.946 123.880 121.300 -0.610 0.000 2.376 3 W HA 0.376 5.037 4.660 0.003 0.000 0.312 3 W C -1.457 174.628 176.519 -0.723 0.000 1.060 3 W CA -0.285 56.694 57.345 -0.610 0.000 1.221 3 W CB 0.847 30.076 29.460 -0.385 0.000 1.281 3 W HN 0.451 nan 8.180 nan 0.000 0.456 4 Y N 6.466 126.205 120.300 -0.934 0.000 2.387 4 Y HA 0.333 4.885 4.550 0.003 0.000 0.330 4 Y C -1.321 173.581 175.900 -1.663 0.000 1.133 4 Y CA -2.858 54.408 58.100 -1.389 0.000 1.152 4 Y CB 0.616 37.741 38.460 -2.226 0.000 1.215 4 Y HN 0.308 nan 8.280 nan 0.000 0.466 5 P HA -0.104 nan 4.420 nan 0.000 0.226 5 P C 0.508 177.536 177.300 -0.452 0.000 1.153 5 P CA 1.212 64.001 63.100 -0.520 0.000 0.777 5 P CB -0.082 31.519 31.700 -0.164 0.000 0.794 6 W N -1.348 119.756 121.300 -0.327 0.000 3.180 6 W HA 0.243 4.904 4.660 0.003 0.000 0.254 6 W C 1.069 177.422 176.519 -0.276 0.000 1.318 6 W CA -0.062 57.118 57.345 -0.275 0.000 1.608 6 W CB -1.553 27.759 29.460 -0.246 0.000 1.124 6 W HN -0.166 nan 8.180 nan 0.000 0.694 7 L N 0.667 121.522 121.223 -0.613 0.000 2.209 7 L HA 0.109 4.451 4.340 0.003 0.000 0.207 7 L C 2.754 179.521 176.870 -0.171 0.000 1.094 7 L CA 0.579 55.122 54.840 -0.495 0.000 0.790 7 L CB -0.699 40.720 42.059 -1.066 0.000 0.932 7 L HN -0.069 nan 8.230 nan 0.000 0.447 8 R N 0.515 120.945 120.500 -0.116 0.000 2.136 8 R HA -0.224 4.118 4.340 0.003 0.000 0.242 8 R C -0.394 176.002 176.300 0.160 0.000 1.131 8 R CA 2.448 58.678 56.100 0.216 0.000 0.937 8 R CB -1.612 28.813 30.300 0.208 0.000 0.863 8 R HN 0.334 nan 8.270 nan 0.000 0.435 9 P HA -0.043 nan 4.420 nan 0.000 0.218 9 P C 0.192 177.518 177.300 0.043 0.000 1.152 9 P CA 1.213 64.339 63.100 0.043 0.000 0.826 9 P CB 0.047 31.758 31.700 0.018 0.000 0.790 10 D N -1.049 119.397 120.400 0.077 0.000 2.144 10 D HA -0.168 4.474 4.640 0.003 0.000 0.199 10 D C 1.698 178.024 176.300 0.044 0.000 0.984 10 D CA 0.970 55.039 54.000 0.115 0.000 0.834 10 D CB -1.054 39.871 40.800 0.208 0.000 0.955 10 D HN 0.168 nan 8.370 nan 0.000 0.465 11 F N 1.554 121.462 119.950 -0.070 0.000 2.060 11 F HA -0.136 4.393 4.527 0.003 0.000 0.295 11 F C 2.179 177.863 175.800 -0.193 0.000 1.120 11 F CA 1.371 59.310 58.000 -0.102 0.000 1.205 11 F CB -0.009 38.994 39.000 0.004 0.000 0.986 11 F HN -0.152 nan 8.300 nan 0.000 0.470 12 E N 0.152 120.147 120.200 -0.342 0.000 2.171 12 E HA -0.248 4.103 4.350 0.003 0.000 0.197 12 E C 2.030 178.405 176.600 -0.375 0.000 0.997 12 E CA 1.240 57.318 56.400 -0.537 0.000 0.810 12 E CB -0.096 29.462 29.700 -0.237 0.000 0.738 12 E HN 0.291 nan 8.360 nan 0.000 0.467 13 K N 0.329 120.596 120.400 -0.221 0.000 2.103 13 K HA -0.038 4.283 4.320 0.003 0.000 0.204 13 K C 2.148 178.617 176.600 -0.218 0.000 1.052 13 K CA 0.657 56.849 56.287 -0.159 0.000 0.945 13 K CB -0.156 32.305 32.500 -0.064 0.000 0.722 13 K HN 0.214 nan 8.250 nan 0.000 0.443 14 L N 0.333 121.387 121.223 -0.282 0.000 2.095 14 L HA -0.098 4.243 4.340 0.003 0.000 0.204 14 L C 2.308 179.027 176.870 -0.252 0.000 1.080 14 L CA 0.437 55.115 54.840 -0.271 0.000 0.759 14 L CB -0.330 41.589 42.059 -0.234 0.000 0.914 14 L HN -0.143 nan 8.230 nan 0.000 0.439 15 V N 0.309 119.963 119.914 -0.432 0.000 2.220 15 V HA -0.363 3.758 4.120 0.003 0.000 0.246 15 V C 2.729 178.664 176.094 -0.264 0.000 1.049 15 V CA 1.812 63.847 62.300 -0.443 0.000 1.003 15 V CB -1.159 30.098 31.823 -0.944 0.000 0.634 15 V HN 0.523 nan 8.190 nan 0.000 0.444 16 A N 1.096 123.756 122.820 -0.267 0.000 1.861 16 A HA -0.439 3.882 4.320 0.003 0.000 0.248 16 A C 2.443 179.963 177.584 -0.107 0.000 2.075 16 A CA 4.096 56.052 52.037 -0.134 0.000 0.818 16 A CB -1.673 17.255 19.000 -0.120 0.000 0.844 16 A HN 0.751 nan 8.150 nan 0.000 0.498 17 S N -1.257 114.349 115.700 -0.157 0.000 2.380 17 S HA -0.284 4.188 4.470 0.003 0.000 0.229 17 S C 1.793 176.301 174.600 -0.153 0.000 1.043 17 S CA 1.965 60.063 58.200 -0.169 0.000 1.038 17 S CB -0.907 62.148 63.200 -0.241 0.000 0.872 17 S HN 0.600 nan 8.310 nan 0.000 0.456 18 Y N 1.898 122.127 120.300 -0.119 0.000 2.181 18 Y HA -0.061 4.490 4.550 0.003 0.000 0.288 18 Y C 2.885 178.763 175.900 -0.036 0.000 1.146 18 Y CA 0.981 58.999 58.100 -0.136 0.000 1.164 18 Y CB -0.797 37.550 38.460 -0.187 0.000 0.982 18 Y HN 0.310 nan 8.280 nan 0.000 0.515 19 Q N -0.869 118.992 119.800 0.102 0.000 2.291 19 Q HA -0.122 4.219 4.340 0.003 0.000 0.206 19 Q C 2.157 178.213 176.000 0.093 0.000 0.976 19 Q CA 0.993 56.867 55.803 0.117 0.000 0.875 19 Q CB -0.139 28.609 28.738 0.017 0.000 0.927 19 Q HN 0.504 nan 8.270 nan 0.000 0.450 20 A N -1.090 121.764 122.820 0.058 0.000 2.132 20 A HA 0.257 4.579 4.320 0.003 0.000 0.213 20 A C 1.555 179.188 177.584 0.080 0.000 1.154 20 A CA 0.950 53.019 52.037 0.052 0.000 0.753 20 A CB 0.008 19.022 19.000 0.024 0.000 0.826 20 A HN 0.467 nan 8.150 nan 0.000 0.469 21 G N -0.487 108.378 108.800 0.109 0.000 2.175 21 G HA2 -0.265 3.696 3.960 0.003 0.000 0.244 21 G HA3 -0.265 3.696 3.960 0.003 0.000 0.244 21 G C 0.725 175.734 174.900 0.182 0.000 0.982 21 G CA 0.317 45.515 45.100 0.163 0.000 0.641 21 G HN 0.572 nan 8.290 nan 0.000 0.527 22 R N 0.950 121.511 120.500 0.102 0.000 2.555 22 R HA 0.403 4.744 4.340 0.003 0.000 0.272 22 R C 1.301 177.626 176.300 0.041 0.000 1.089 22 R CA 0.183 56.334 56.100 0.084 0.000 1.126 22 R CB 0.363 30.688 30.300 0.041 0.000 1.250 22 R HN 0.371 nan 8.270 nan 0.000 0.551 23 G N 0.662 109.473 108.800 0.019 0.000 2.406 23 G HA2 -0.066 3.896 3.960 0.003 0.000 0.251 23 G HA3 -0.066 3.896 3.960 0.003 0.000 0.251 23 G C -0.551 174.445 174.900 0.160 0.000 1.271 23 G CA -0.281 44.667 45.100 -0.253 0.000 0.859 23 G HN 0.243 nan 8.290 nan 0.000 0.540 24 H N 1.359 120.412 119.070 -0.027 0.000 2.764 24 H HA 0.024 4.582 4.556 0.003 0.000 0.341 24 H C 1.486 176.994 175.328 0.299 0.000 1.072 24 H CA -0.087 56.033 56.048 0.121 0.000 1.444 24 H CB 0.743 30.493 29.762 -0.020 0.000 1.458 24 H HN 0.769 nan 8.280 nan 0.000 0.572 25 H N 2.520 121.960 119.070 0.616 0.000 2.551 25 H HA 0.247 4.805 4.556 0.003 0.000 0.266 25 H C -0.539 175.069 175.328 0.465 0.000 0.977 25 H CA 0.447 56.806 56.048 0.518 0.000 1.163 25 H CB 0.337 30.154 29.762 0.092 0.000 1.381 25 H HN 0.408 nan 8.280 nan 0.000 0.581 26 A N 1.907 124.812 122.820 0.140 0.000 2.745 26 A HA 0.399 4.720 4.320 0.003 0.000 0.301 26 A C -1.295 176.231 177.584 -0.097 0.000 1.188 26 A CA -0.651 51.415 52.037 0.048 0.000 0.746 26 A CB 0.535 19.500 19.000 -0.059 0.000 1.207 26 A HN 0.215 nan 8.150 nan 0.000 0.432 27 L N 2.630 123.859 121.223 0.010 0.000 2.275 27 L HA 0.714 5.056 4.340 0.003 0.000 0.288 27 L C -0.724 176.240 176.870 0.156 0.000 1.046 27 L CA -0.714 54.173 54.840 0.079 0.000 0.805 27 L CB 1.384 43.631 42.059 0.314 0.000 1.193 27 L HN 0.599 nan 8.230 nan 0.000 0.426 28 L N 6.739 128.023 121.223 0.103 0.000 2.298 28 L HA 0.583 4.925 4.340 0.003 0.000 0.284 28 L C -0.934 176.047 176.870 0.184 0.000 1.013 28 L CA 0.033 54.957 54.840 0.140 0.000 0.824 28 L CB 0.917 43.015 42.059 0.065 0.000 1.221 28 L HN 0.526 nan 8.230 nan 0.000 0.418 29 I N 4.976 125.692 120.570 0.243 0.000 2.359 29 I HA 0.342 4.514 4.170 0.003 0.000 0.294 29 I C -0.373 175.871 176.117 0.212 0.000 0.987 29 I CA -0.565 60.897 61.300 0.269 0.000 1.225 29 I CB 1.710 39.894 38.000 0.308 0.000 1.366 29 I HN 0.705 nan 8.210 nan 0.000 0.466 30 Q N 6.417 126.330 119.800 0.188 0.000 2.333 30 Q HA 0.832 5.174 4.340 0.003 0.000 0.265 30 Q C -1.385 174.738 176.000 0.206 0.000 0.989 30 Q CA -0.778 55.105 55.803 0.135 0.000 0.842 30 Q CB 2.254 31.000 28.738 0.013 0.000 1.262 30 Q HN 0.672 nan 8.270 nan 0.000 0.451 31 A N 3.598 126.528 122.820 0.182 0.000 2.549 31 A HA 0.545 4.867 4.320 0.003 0.000 0.297 31 A C -0.835 176.840 177.584 0.152 0.000 1.061 31 A CA -0.932 51.228 52.037 0.206 0.000 0.690 31 A CB 1.247 20.372 19.000 0.210 0.000 1.287 31 A HN 0.810 nan 8.150 nan 0.000 0.402 32 L N 2.356 123.662 121.223 0.139 0.000 2.483 32 L HA 0.220 4.562 4.340 0.003 0.000 0.277 32 L C -1.554 175.382 176.870 0.111 0.000 1.248 32 L CA -1.153 53.746 54.840 0.099 0.000 0.825 32 L CB 0.298 42.401 42.059 0.075 0.000 1.096 32 L HN 0.527 nan 8.230 nan 0.000 0.512 33 P HA 0.009 nan 4.420 nan 0.000 0.269 33 P C 0.539 177.915 177.300 0.127 0.000 1.209 33 P CA 0.514 63.682 63.100 0.115 0.000 0.776 33 P CB 0.806 32.561 31.700 0.092 0.000 0.876 34 G N 2.405 111.306 108.800 0.167 0.000 2.189 34 G HA2 -0.303 3.658 3.960 0.003 0.000 0.267 34 G HA3 -0.303 3.658 3.960 0.003 0.000 0.267 34 G C 0.924 175.920 174.900 0.161 0.000 0.975 34 G CA 0.235 45.447 45.100 0.186 0.000 0.644 34 G HN 0.424 nan 8.290 nan 0.000 0.537 35 M N 0.312 120.021 119.600 0.181 0.000 2.619 35 M HA 0.218 4.699 4.480 0.003 0.000 0.251 35 M C 1.953 178.490 176.300 0.396 0.000 1.106 35 M CA 1.522 56.961 55.300 0.230 0.000 1.086 35 M CB -1.057 31.649 32.600 0.176 0.000 1.465 35 M HN 1.485 nan 8.290 nan 0.000 0.506 36 G N 1.751 110.785 108.800 0.390 0.000 2.165 36 G HA2 -0.263 3.699 3.960 0.003 0.000 0.226 36 G HA3 -0.263 3.699 3.960 0.003 0.000 0.226 36 G C 0.313 175.305 174.900 0.153 0.000 1.035 36 G CA 0.663 45.974 45.100 0.351 0.000 0.744 36 G HN 0.577 nan 8.290 nan 0.000 0.501 37 D N 0.428 120.942 120.400 0.190 0.000 2.144 37 D HA -0.071 4.571 4.640 0.003 0.000 0.200 37 D C 1.851 178.224 176.300 0.123 0.000 0.978 37 D CA 1.381 55.482 54.000 0.168 0.000 0.833 37 D CB -0.185 40.747 40.800 0.221 0.000 0.961 37 D HN 0.387 nan 8.370 nan 0.000 0.470 38 D N 1.187 121.685 120.400 0.163 0.000 2.219 38 D HA -0.118 4.523 4.640 0.003 0.000 0.205 38 D C 1.934 178.166 176.300 -0.115 0.000 0.970 38 D CA 1.460 55.520 54.000 0.099 0.000 0.851 38 D CB -0.478 40.504 40.800 0.304 0.000 0.943 38 D HN 0.414 nan 8.370 nan 0.000 0.488 39 A N 0.258 123.054 122.820 -0.039 0.000 1.943 39 A HA 0.154 4.475 4.320 0.003 0.000 0.213 39 A C 2.150 179.738 177.584 0.007 0.000 1.181 39 A CA 0.735 52.770 52.037 -0.005 0.000 0.653 39 A CB -0.725 18.270 19.000 -0.007 0.000 0.833 39 A HN 0.241 nan 8.150 nan 0.000 0.451 40 L N 0.106 121.297 121.223 -0.053 0.000 2.042 40 L HA -0.138 4.204 4.340 0.003 0.000 0.210 40 L C 2.136 178.946 176.870 -0.100 0.000 1.076 40 L CA 1.861 56.680 54.840 -0.036 0.000 0.749 40 L CB -0.307 41.752 42.059 0.000 0.000 0.893 40 L HN 0.422 nan 8.230 nan 0.000 0.432 41 I N -1.941 118.504 120.570 -0.208 0.000 2.233 41 I HA -0.291 3.881 4.170 0.003 0.000 0.243 41 I C 2.317 178.156 176.117 -0.463 0.000 1.093 41 I CA 1.264 62.282 61.300 -0.470 0.000 1.380 41 I CB -0.401 37.258 38.000 -0.567 0.000 1.067 41 I HN 0.305 nan 8.210 nan 0.000 0.413 42 Y N 1.746 121.746 120.300 -0.501 0.000 2.151 42 Y HA -0.352 4.200 4.550 0.003 0.000 0.284 42 Y C 2.503 178.225 175.900 -0.296 0.000 1.166 42 Y CA 1.470 59.333 58.100 -0.395 0.000 1.163 42 Y CB -0.528 37.733 38.460 -0.331 0.000 0.974 42 Y HN 0.161 nan 8.280 nan 0.000 0.511 43 A N -0.397 122.286 122.820 -0.229 0.000 1.933 43 A HA -0.154 4.168 4.320 0.003 0.000 0.218 43 A C 2.300 179.811 177.584 -0.121 0.000 1.175 43 A CA 1.808 53.666 52.037 -0.298 0.000 0.628 43 A CB -1.047 17.638 19.000 -0.526 0.000 0.814 43 A HN 0.523 nan 8.150 nan 0.000 0.444 44 L N -0.931 120.216 121.223 -0.125 0.000 2.109 44 L HA -0.100 4.241 4.340 0.003 0.000 0.207 44 L C 2.854 179.573 176.870 -0.252 0.000 1.086 44 L CA 1.187 55.944 54.840 -0.140 0.000 0.760 44 L CB -0.331 41.528 42.059 -0.333 0.000 0.910 44 L HN 0.301 nan 8.230 nan 0.000 0.437 45 S N -0.507 114.970 115.700 -0.372 0.000 2.353 45 S HA -0.145 4.327 4.470 0.003 0.000 0.222 45 S C 2.100 176.523 174.600 -0.294 0.000 1.035 45 S CA 1.080 59.137 58.200 -0.238 0.000 1.025 45 S CB -0.167 62.938 63.200 -0.157 0.000 0.902 45 S HN 0.291 nan 8.310 nan 0.000 0.440 46 R N 0.007 120.229 120.500 -0.463 0.000 2.120 46 R HA -0.063 4.279 4.340 0.003 0.000 0.234 46 R C 2.027 178.182 176.300 -0.242 0.000 1.123 46 R CA 1.110 56.937 56.100 -0.454 0.000 0.975 46 R CB -0.808 29.153 30.300 -0.564 0.000 0.866 46 R HN 0.626 nan 8.270 nan 0.000 0.446 47 Y N 0.748 120.901 120.300 -0.244 0.000 2.314 47 Y HA -0.029 4.523 4.550 0.003 0.000 0.293 47 Y C 2.027 177.818 175.900 -0.180 0.000 1.129 47 Y CA 1.046 59.050 58.100 -0.161 0.000 1.201 47 Y CB -0.218 38.187 38.460 -0.092 0.000 0.999 47 Y HN -0.097 nan 8.280 nan 0.000 0.541 48 L N -0.270 120.783 121.223 -0.283 0.000 2.156 48 L HA -0.165 4.177 4.340 0.003 0.000 0.208 48 L C 2.003 178.717 176.870 -0.261 0.000 1.095 48 L CA 0.905 55.533 54.840 -0.353 0.000 0.770 48 L CB -0.291 41.611 42.059 -0.263 0.000 0.914 48 L HN 0.307 nan 8.230 nan 0.000 0.439 49 L N -1.009 120.076 121.223 -0.230 0.000 2.554 49 L HA -0.009 4.333 4.340 0.003 0.000 0.226 49 L C 1.119 177.904 176.870 -0.142 0.000 1.137 49 L CA -0.297 54.432 54.840 -0.185 0.000 0.863 49 L CB 0.022 41.890 42.059 -0.318 0.000 0.985 49 L HN 0.331 nan 8.230 nan 0.000 0.451 50 C N 0.405 119.579 119.300 -0.210 0.000 2.415 50 C HA 0.183 4.645 4.460 0.003 0.000 0.369 50 C C 1.589 176.486 174.990 -0.154 0.000 1.279 50 C CA -0.443 58.477 59.018 -0.164 0.000 1.886 50 C CB 0.866 28.500 27.740 -0.177 0.000 2.468 50 C HN 0.486 nan 8.230 nan 0.000 0.553 51 Q N 1.768 121.518 119.800 -0.083 0.000 2.269 51 Q HA -0.003 4.338 4.340 0.003 0.000 0.201 51 Q C 0.931 176.897 176.000 -0.055 0.000 0.946 51 Q CA 0.856 56.624 55.803 -0.059 0.000 0.877 51 Q CB 0.115 28.838 28.738 -0.025 0.000 0.963 51 Q HN 0.782 nan 8.270 nan 0.000 0.472 52 Q N 1.021 120.791 119.800 -0.050 0.000 2.354 52 Q HA 0.166 4.508 4.340 0.003 0.000 0.372 52 Q C -2.421 173.560 176.000 -0.032 0.000 0.923 52 Q CA -2.223 53.562 55.803 -0.030 0.000 1.123 52 Q CB 0.676 29.410 28.738 -0.006 0.000 1.298 52 Q HN 0.075 nan 8.270 nan 0.000 0.419 53 P HA -0.027 nan 4.420 nan 0.000 0.267 53 P C -0.875 176.435 177.300 0.018 0.000 1.209 53 P CA 0.170 63.248 63.100 -0.036 0.000 0.763 53 P CB 0.738 32.372 31.700 -0.110 0.000 0.816 54 Q N 2.667 122.485 119.800 0.030 0.000 2.553 54 Q HA 0.370 4.711 4.340 0.003 0.000 0.221 54 Q C 1.312 177.330 176.000 0.030 0.000 1.219 54 Q CA -0.101 55.716 55.803 0.023 0.000 0.955 54 Q CB -0.022 28.726 28.738 0.015 0.000 1.399 54 Q HN 0.798 nan 8.270 nan 0.000 0.551 55 G N 1.558 110.372 108.800 0.024 0.000 2.561 55 G HA2 -0.416 3.546 3.960 0.003 0.000 0.289 55 G HA3 -0.416 3.546 3.960 0.003 0.000 0.289 55 G C 0.407 175.347 174.900 0.068 0.000 1.169 55 G CA 0.588 45.667 45.100 -0.035 0.000 0.980 55 G HN 0.840 nan 8.290 nan 0.000 0.550 56 H N 1.426 120.499 119.070 0.004 0.000 2.457 56 H HA 0.131 4.688 4.556 0.003 0.000 0.294 56 H C 1.410 176.811 175.328 0.122 0.000 1.064 56 H CA 1.062 57.060 56.048 -0.084 0.000 1.330 56 H CB 0.037 29.761 29.762 -0.064 0.000 1.395 56 H HN 0.297 nan 8.280 nan 0.000 0.541 57 K N 1.528 122.062 120.400 0.224 0.000 2.202 57 K HA 0.123 4.445 4.320 0.003 0.000 0.264 57 K C 0.061 176.731 176.600 0.116 0.000 1.010 57 K CA -0.378 55.990 56.287 0.136 0.000 0.940 57 K CB 1.212 33.740 32.500 0.047 0.000 0.983 57 K HN 0.099 nan 8.250 nan 0.000 0.475 58 S N 0.385 116.098 115.700 0.022 0.000 2.480 58 S HA 0.108 4.580 4.470 0.003 0.000 0.286 58 S C 1.267 175.814 174.600 -0.088 0.000 1.180 58 S CA -1.005 57.163 58.200 -0.053 0.000 1.075 58 S CB 0.724 63.852 63.200 -0.120 0.000 0.996 58 S HN 0.857 nan 8.310 nan 0.000 0.487 59 C N 1.408 120.655 119.300 -0.088 0.000 2.476 59 C HA 0.529 4.991 4.460 0.003 0.000 0.278 59 C C 2.208 177.031 174.990 -0.279 0.000 1.274 59 C CA 0.583 59.548 59.018 -0.090 0.000 1.713 59 C CB -1.826 25.912 27.740 -0.004 0.000 2.039 59 C HN 1.677 nan 8.230 nan 0.000 0.484 60 G N -0.009 108.599 108.800 -0.320 0.000 2.232 60 G HA2 -0.208 3.754 3.960 0.003 0.000 0.226 60 G HA3 -0.208 3.754 3.960 0.003 0.000 0.226 60 G C 0.380 174.986 174.900 -0.490 0.000 0.996 60 G CA 0.616 45.429 45.100 -0.479 0.000 0.626 60 G HN 0.748 nan 8.290 nan 0.000 0.509 61 H N -0.260 118.790 119.070 -0.034 0.000 2.893 61 H HA 0.405 4.963 4.556 0.003 0.000 0.270 61 H C 1.753 177.065 175.328 -0.027 0.000 1.095 61 H CA 0.014 56.046 56.048 -0.028 0.000 1.186 61 H CB 0.048 29.794 29.762 -0.026 0.000 1.562 61 H HN 0.776 nan 8.280 nan 0.000 0.536 62 C N 0.108 119.433 119.300 0.041 0.000 2.520 62 C HA 0.335 4.797 4.460 0.003 0.000 0.376 62 C C 1.933 176.922 174.990 -0.001 0.000 1.268 62 C CA -0.809 58.219 59.018 0.017 0.000 2.414 62 C CB 1.798 29.536 27.740 -0.004 0.000 2.521 62 C HN 0.517 nan 8.230 nan 0.000 0.618 63 R N 1.572 122.068 120.500 -0.006 0.000 2.080 63 R HA -0.035 4.307 4.340 0.003 0.000 0.236 63 R C 2.452 178.737 176.300 -0.025 0.000 1.137 63 R CA 2.028 58.116 56.100 -0.020 0.000 0.943 63 R CB -0.995 29.287 30.300 -0.031 0.000 0.846 63 R HN 1.026 nan 8.270 nan 0.000 0.431 64 G N 0.848 109.643 108.800 -0.009 0.000 2.599 64 G HA2 -0.367 3.595 3.960 0.003 0.000 0.219 64 G HA3 -0.367 3.595 3.960 0.003 0.000 0.219 64 G C 1.546 176.494 174.900 0.080 0.000 1.193 64 G CA 1.335 46.475 45.100 0.067 0.000 0.778 64 G HN 0.405 nan 8.290 nan 0.000 0.589 65 C N 0.281 119.576 119.300 -0.007 0.000 2.422 65 C HA -0.013 4.449 4.460 0.003 0.000 0.279 65 C C 3.012 177.974 174.990 -0.048 0.000 1.305 65 C CA 1.012 59.995 59.018 -0.059 0.000 1.757 65 C CB -0.914 26.763 27.740 -0.105 0.000 1.962 65 C HN 0.546 nan 8.230 nan 0.000 0.499 66 Q N 0.325 120.106 119.800 -0.030 0.000 1.975 66 Q HA -0.193 4.149 4.340 0.003 0.000 0.205 66 Q C 2.283 178.276 176.000 -0.011 0.000 0.990 66 Q CA 1.416 57.204 55.803 -0.025 0.000 0.845 66 Q CB -0.473 28.256 28.738 -0.015 0.000 0.913 66 Q HN 0.631 nan 8.270 nan 0.000 0.420 67 L N 0.025 121.247 121.223 -0.002 0.000 2.051 67 L HA -0.277 4.065 4.340 0.003 0.000 0.214 67 L C 2.646 179.548 176.870 0.052 0.000 1.076 67 L CA 1.194 56.041 54.840 0.013 0.000 0.758 67 L CB -0.361 41.673 42.059 -0.042 0.000 0.890 67 L HN 0.328 nan 8.230 nan 0.000 0.433 68 M N -0.467 119.168 119.600 0.058 0.000 2.080 68 M HA -0.262 4.219 4.480 0.003 0.000 0.260 68 M C 2.250 178.537 176.300 -0.022 0.000 1.068 68 M CA 1.860 57.136 55.300 -0.041 0.000 1.109 68 M CB -0.343 32.162 32.600 -0.159 0.000 1.342 68 M HN 0.124 nan 8.290 nan 0.000 0.405 69 Q N -0.921 118.869 119.800 -0.017 0.000 2.135 69 Q HA -0.047 4.294 4.340 0.003 0.000 0.204 69 Q C 0.844 176.848 176.000 0.008 0.000 0.981 69 Q CA 1.409 57.210 55.803 -0.004 0.000 0.856 69 Q CB -0.248 28.473 28.738 -0.028 0.000 0.902 69 Q HN 0.631 nan 8.270 nan 0.000 0.425 70 A N -0.680 122.146 122.820 0.010 0.000 2.833 70 A HA 0.490 4.811 4.320 0.003 0.000 0.293 70 A C 1.089 178.693 177.584 0.034 0.000 1.338 70 A CA 0.468 52.516 52.037 0.017 0.000 0.959 70 A CB -0.541 18.466 19.000 0.012 0.000 1.094 70 A HN 0.431 nan 8.150 nan 0.000 0.569 71 G N -0.131 108.695 108.800 0.043 0.000 3.639 71 G HA2 -0.321 3.640 3.960 0.003 0.000 0.224 71 G HA3 -0.321 3.640 3.960 0.003 0.000 0.224 71 G C 0.862 175.822 174.900 0.100 0.000 1.339 71 G CA 0.837 45.981 45.100 0.073 0.000 0.933 71 G HN 1.208 nan 8.290 nan 0.000 0.568 72 T N 1.689 116.294 114.554 0.085 0.000 2.747 72 T HA 0.509 4.860 4.350 0.003 0.000 0.301 72 T C -0.800 173.966 174.700 0.111 0.000 0.952 72 T CA 0.113 62.273 62.100 0.101 0.000 0.983 72 T CB 0.260 69.170 68.868 0.070 0.000 0.930 72 T HN 0.648 nan 8.240 nan 0.000 0.494 73 H N 6.573 125.654 119.070 0.018 0.000 3.092 73 H HA 0.337 4.895 4.556 0.003 0.000 0.308 73 H C -2.357 172.961 175.328 -0.017 0.000 1.047 73 H CA -2.108 53.933 56.048 -0.011 0.000 1.466 73 H CB 2.003 31.733 29.762 -0.052 0.000 1.597 73 H HN 0.350 nan 8.280 nan 0.000 0.512 74 P HA -0.173 nan 4.420 nan 0.000 0.220 74 P C 0.226 177.538 177.300 0.020 0.000 1.146 74 P CA 1.468 64.615 63.100 0.078 0.000 0.816 74 P CB 0.366 32.071 31.700 0.009 0.000 0.764 75 D N -4.019 116.496 120.400 0.192 0.000 2.479 75 D HA 0.075 4.717 4.640 0.003 0.000 0.218 75 D C -0.310 175.771 176.300 -0.366 0.000 1.177 75 D CA -0.177 53.761 54.000 -0.103 0.000 0.830 75 D CB 0.004 40.912 40.800 0.181 0.000 1.014 75 D HN 0.212 nan 8.370 nan 0.000 0.503 76 Y N 1.345 121.314 120.300 -0.551 0.000 2.345 76 Y HA 0.306 4.858 4.550 0.003 0.000 0.331 76 Y C -1.504 174.167 175.900 -0.381 0.000 0.959 76 Y CA -0.996 56.881 58.100 -0.372 0.000 1.204 76 Y CB 0.201 38.539 38.460 -0.204 0.000 1.135 76 Y HN -0.220 nan 8.280 nan 0.000 0.477 77 Y N 3.563 123.760 120.300 -0.170 0.000 2.331 77 Y HA 0.396 4.948 4.550 0.003 0.000 0.338 77 Y C 0.371 176.140 175.900 -0.219 0.000 0.976 77 Y CA -0.981 57.052 58.100 -0.111 0.000 1.137 77 Y CB 1.655 40.107 38.460 -0.013 0.000 1.172 77 Y HN 0.455 nan 8.280 nan 0.000 0.478 78 T N 5.552 120.101 114.554 -0.007 0.000 2.733 78 T HA 0.352 4.704 4.350 0.003 0.000 0.294 78 T C -0.008 174.680 174.700 -0.019 0.000 0.956 78 T CA -0.449 61.640 62.100 -0.018 0.000 0.987 78 T CB 0.022 68.920 68.868 0.051 0.000 0.920 78 T HN 0.472 nan 8.240 nan 0.000 0.470 79 L N 4.015 125.194 121.223 -0.073 0.000 2.475 79 L HA 0.545 4.887 4.340 0.003 0.000 0.253 79 L C 0.541 177.313 176.870 -0.163 0.000 1.137 79 L CA -0.400 54.400 54.840 -0.067 0.000 1.058 79 L CB -0.141 41.916 42.059 -0.005 0.000 1.382 79 L HN 0.689 nan 8.230 nan 0.000 0.416 80 A N 3.920 126.645 122.820 -0.159 0.000 2.373 80 A HA 0.984 5.305 4.320 0.003 0.000 0.291 80 A C -2.619 174.917 177.584 -0.079 0.000 1.171 80 A CA -1.295 50.646 52.037 -0.159 0.000 0.922 80 A CB 0.724 19.606 19.000 -0.197 0.000 1.400 80 A HN 0.296 nan 8.150 nan 0.000 0.474 81 P HA 0.427 nan 4.420 nan 0.000 0.285 81 P C -0.832 176.456 177.300 -0.021 0.000 1.269 81 P CA -0.662 62.417 63.100 -0.035 0.000 0.844 81 P CB 0.519 32.200 31.700 -0.031 0.000 1.094 82 E N 1.091 121.284 120.200 -0.012 0.000 2.492 82 E HA -0.079 4.273 4.350 0.003 0.000 0.266 82 E C 1.262 177.860 176.600 -0.002 0.000 1.047 82 E CA 0.368 56.766 56.400 -0.003 0.000 0.968 82 E CB 0.309 30.008 29.700 -0.001 0.000 0.960 82 E HN 0.344 nan 8.360 nan 0.000 0.452 83 K N 1.389 121.791 120.400 0.003 0.000 2.001 83 K HA -0.167 4.155 4.320 0.003 0.000 0.214 83 K C 1.783 178.385 176.600 0.003 0.000 1.050 83 K CA 1.666 57.956 56.287 0.005 0.000 0.934 83 K CB -0.417 32.090 32.500 0.010 0.000 0.718 83 K HN 0.637 nan 8.250 nan 0.000 0.443 84 G N 1.503 110.305 108.800 0.002 0.000 2.535 84 G HA2 -0.160 3.802 3.960 0.003 0.000 0.218 84 G HA3 -0.160 3.802 3.960 0.003 0.000 0.218 84 G C 0.565 175.463 174.900 -0.003 0.000 1.122 84 G CA 0.569 45.669 45.100 -0.000 0.000 0.769 84 G HN 0.207 nan 8.290 nan 0.000 0.549 85 K N -0.827 119.571 120.400 -0.004 0.000 2.354 85 K HA 0.434 4.756 4.320 0.003 0.000 0.238 85 K C 0.343 176.938 176.600 -0.008 0.000 1.068 85 K CA -0.385 55.898 56.287 -0.007 0.000 0.925 85 K CB 0.887 33.383 32.500 -0.007 0.000 1.286 85 K HN 0.108 nan 8.250 nan 0.000 0.500 86 N N -1.855 116.839 118.700 -0.010 0.000 2.082 86 N HA 0.014 4.756 4.740 0.003 0.000 0.228 86 N C -0.795 174.708 175.510 -0.013 0.000 1.341 86 N CA -0.359 52.685 53.050 -0.011 0.000 0.873 86 N CB 0.472 38.954 38.487 -0.009 0.000 1.137 86 N HN 0.510 nan 8.380 nan 0.000 0.505 87 T N -1.635 112.912 114.554 -0.013 0.000 2.949 87 T HA 0.662 5.014 4.350 0.003 0.000 0.287 87 T C -0.683 174.006 174.700 -0.017 0.000 1.034 87 T CA -0.917 61.174 62.100 -0.014 0.000 1.018 87 T CB 1.826 70.687 68.868 -0.012 0.000 1.135 87 T HN 0.054 nan 8.240 nan 0.000 0.532 88 L N 1.801 123.013 121.223 -0.018 0.000 2.353 88 L HA 0.722 5.063 4.340 0.003 0.000 0.270 88 L C 0.328 177.188 176.870 -0.017 0.000 1.003 88 L CA -0.071 54.756 54.840 -0.022 0.000 0.862 88 L CB 0.727 42.769 42.059 -0.029 0.000 1.221 88 L HN 1.054 nan 8.230 nan 0.000 0.430 89 G N 2.190 110.982 108.800 -0.013 0.000 2.616 89 G HA2 0.331 4.292 3.960 0.003 0.000 0.268 89 G HA3 0.331 4.292 3.960 0.003 0.000 0.268 89 G C 0.651 175.545 174.900 -0.011 0.000 1.213 89 G CA 0.059 45.153 45.100 -0.011 0.000 0.926 89 G HN 0.604 nan 8.290 nan 0.000 0.523 90 V N -0.597 119.311 119.914 -0.010 0.000 2.488 90 V HA -0.053 4.069 4.120 0.003 0.000 0.246 90 V C 2.047 178.135 176.094 -0.010 0.000 1.046 90 V CA 2.396 64.690 62.300 -0.011 0.000 1.053 90 V CB -0.484 31.333 31.823 -0.011 0.000 0.679 90 V HN 0.649 nan 8.190 nan 0.000 0.458 91 D N 0.706 121.102 120.400 -0.008 0.000 2.117 91 D HA -0.124 4.518 4.640 0.003 0.000 0.197 91 D C 2.266 178.561 176.300 -0.008 0.000 0.987 91 D CA 1.750 55.746 54.000 -0.007 0.000 0.829 91 D CB -0.277 40.520 40.800 -0.004 0.000 0.961 91 D HN 0.566 nan 8.370 nan 0.000 0.460 92 A N 0.528 123.345 122.820 -0.006 0.000 1.948 92 A HA -0.180 4.142 4.320 0.003 0.000 0.220 92 A C 2.552 180.131 177.584 -0.008 0.000 1.177 92 A CA 1.373 53.407 52.037 -0.005 0.000 0.636 92 A CB -0.756 18.242 19.000 -0.004 0.000 0.815 92 A HN 0.183 nan 8.150 nan 0.000 0.449 93 V N -0.318 119.591 119.914 -0.009 0.000 2.427 93 V HA -0.219 3.902 4.120 0.003 0.000 0.248 93 V C 2.642 178.726 176.094 -0.017 0.000 1.051 93 V CA 2.076 64.371 62.300 -0.008 0.000 1.048 93 V CB -0.708 31.108 31.823 -0.011 0.000 0.666 93 V HN 0.532 nan 8.190 nan 0.000 0.456 94 R N -0.274 120.215 120.500 -0.019 0.000 2.075 94 R HA -0.140 4.201 4.340 0.003 0.000 0.232 94 R C 2.267 178.544 176.300 -0.038 0.000 1.126 94 R CA 1.493 57.579 56.100 -0.023 0.000 0.963 94 R CB -0.292 29.997 30.300 -0.017 0.000 0.858 94 R HN 0.624 nan 8.270 nan 0.000 0.435 95 E N 0.267 120.445 120.200 -0.038 0.000 2.035 95 E HA -0.241 4.110 4.350 0.003 0.000 0.204 95 E C 2.051 178.578 176.600 -0.122 0.000 1.025 95 E CA 2.041 58.407 56.400 -0.057 0.000 0.835 95 E CB -0.299 29.379 29.700 -0.037 0.000 0.764 95 E HN 0.080 nan 8.360 nan 0.000 0.457 96 V N 1.573 121.400 119.914 -0.144 0.000 2.282 96 V HA -0.313 3.808 4.120 0.003 0.000 0.249 96 V C 2.743 178.714 176.094 -0.206 0.000 1.057 96 V CA 2.367 64.502 62.300 -0.274 0.000 1.032 96 V CB -1.429 30.308 31.823 -0.143 0.000 0.645 96 V HN 0.537 nan 8.190 nan 0.000 0.447 97 T N -1.548 112.962 114.554 -0.074 0.000 2.833 97 T HA -0.220 4.132 4.350 0.003 0.000 0.269 97 T C 1.603 176.271 174.700 -0.053 0.000 1.054 97 T CA 1.725 63.808 62.100 -0.028 0.000 1.135 97 T CB -0.338 68.533 68.868 0.004 0.000 0.869 97 T HN 0.610 nan 8.240 nan 0.000 0.466 98 E N 1.450 121.610 120.200 -0.066 0.000 2.016 98 E HA -0.020 4.332 4.350 0.003 0.000 0.190 98 E C 2.376 178.938 176.600 -0.063 0.000 0.985 98 E CA 0.927 57.297 56.400 -0.050 0.000 0.802 98 E CB -0.111 29.567 29.700 -0.036 0.000 0.762 98 E HN 0.479 nan 8.360 nan 0.000 0.448 99 K N 0.714 121.050 120.400 -0.107 0.000 2.228 99 K HA -0.167 4.155 4.320 0.003 0.000 0.205 99 K C 2.018 178.576 176.600 -0.070 0.000 1.045 99 K CA 0.832 57.063 56.287 -0.093 0.000 0.931 99 K CB -0.202 32.192 32.500 -0.177 0.000 0.727 99 K HN 0.154 nan 8.250 nan 0.000 0.458 100 L N 1.195 122.342 121.223 -0.127 0.000 2.362 100 L HA -0.147 4.195 4.340 0.003 0.000 0.219 100 L C 1.366 178.222 176.870 -0.024 0.000 1.134 100 L CA 0.644 55.449 54.840 -0.059 0.000 0.807 100 L CB -0.268 41.750 42.059 -0.068 0.000 0.927 100 L HN 0.268 nan 8.230 nan 0.000 0.447 101 N N -0.234 118.453 118.700 -0.022 0.000 2.424 101 N HA -0.020 4.722 4.740 0.003 0.000 0.178 101 N C 0.127 175.643 175.510 0.010 0.000 1.060 101 N CA 0.295 53.331 53.050 -0.023 0.000 0.901 101 N CB 0.093 38.569 38.487 -0.019 0.000 0.979 101 N HN 0.438 nan 8.380 nan 0.000 0.451 102 E N 1.576 121.812 120.200 0.059 0.000 2.366 102 E HA 0.010 4.362 4.350 0.003 0.000 0.266 102 E C -0.189 176.503 176.600 0.154 0.000 1.015 102 E CA -0.059 56.425 56.400 0.140 0.000 0.906 102 E CB 0.264 30.037 29.700 0.121 0.000 0.979 102 E HN 0.323 nan 8.360 nan 0.000 0.443 103 H N 1.456 120.542 119.070 0.027 0.000 3.173 103 H HA -0.061 4.497 4.556 0.003 0.000 0.311 103 H C 0.457 175.812 175.328 0.046 0.000 0.972 103 H CA -0.084 55.981 56.048 0.028 0.000 1.384 103 H CB 0.249 30.023 29.762 0.020 0.000 1.349 103 H HN 0.623 nan 8.280 nan 0.000 0.582 104 A N 4.645 127.553 122.820 0.147 0.000 2.573 104 A HA -0.196 4.126 4.320 0.003 0.000 0.266 104 A C 1.601 179.255 177.584 0.117 0.000 1.007 104 A CA 0.254 52.370 52.037 0.132 0.000 0.878 104 A CB -0.253 18.813 19.000 0.109 0.000 0.886 104 A HN 0.857 nan 8.150 nan 0.000 0.507 105 R N 1.476 122.044 120.500 0.113 0.000 2.226 105 R HA -0.151 4.191 4.340 0.003 0.000 0.246 105 R C 1.284 177.601 176.300 0.027 0.000 1.161 105 R CA 1.700 57.842 56.100 0.071 0.000 0.997 105 R CB -0.201 30.143 30.300 0.074 0.000 0.870 105 R HN 0.754 nan 8.270 nan 0.000 0.465 106 L N -0.311 120.926 121.223 0.022 0.000 3.209 106 L HA 0.328 4.669 4.340 0.003 0.000 0.279 106 L C -0.004 176.880 176.870 0.024 0.000 1.301 106 L CA -0.245 54.583 54.840 -0.020 0.000 1.004 106 L CB 0.719 42.694 42.059 -0.141 0.000 1.402 106 L HN 0.224 nan 8.230 nan 0.000 0.577 107 G N 0.559 109.389 108.800 0.049 0.000 2.424 107 G HA2 -0.213 3.749 3.960 0.003 0.000 0.294 107 G HA3 -0.213 3.749 3.960 0.003 0.000 0.294 107 G C 0.352 175.289 174.900 0.062 0.000 0.939 107 G CA 0.518 45.652 45.100 0.058 0.000 1.143 107 G HN 0.771 nan 8.290 nan 0.000 0.507 108 G N -0.872 107.978 108.800 0.083 0.000 3.214 108 G HA2 0.931 4.892 3.960 0.003 0.000 0.188 108 G HA3 0.931 4.892 3.960 0.003 0.000 0.188 108 G C -0.089 174.870 174.900 0.099 0.000 1.126 108 G CA 0.118 45.272 45.100 0.090 0.000 0.796 108 G HN 1.485 nan 8.290 nan 0.000 0.631 109 A N -0.541 122.352 122.820 0.121 0.000 2.306 109 A HA 0.764 5.085 4.320 0.003 0.000 0.330 109 A C -0.434 177.229 177.584 0.132 0.000 1.146 109 A CA -0.439 51.692 52.037 0.158 0.000 0.827 109 A CB 0.903 20.082 19.000 0.299 0.000 1.178 109 A HN 0.432 nan 8.150 nan 0.000 0.490 110 K N 0.585 121.043 120.400 0.097 0.000 2.274 110 K HA 0.544 4.865 4.320 0.003 0.000 0.262 110 K C -0.776 175.876 176.600 0.087 0.000 0.961 110 K CA -0.601 55.735 56.287 0.083 0.000 0.833 110 K CB 2.013 34.574 32.500 0.103 0.000 1.102 110 K HN 0.619 nan 8.250 nan 0.000 0.436 111 V N -0.218 119.762 119.914 0.110 0.000 2.628 111 V HA 0.675 4.797 4.120 0.003 0.000 0.306 111 V C -0.663 175.490 176.094 0.099 0.000 1.045 111 V CA -0.756 61.641 62.300 0.161 0.000 0.905 111 V CB 1.802 33.830 31.823 0.342 0.000 0.997 111 V HN 0.409 nan 8.190 nan 0.000 0.436 112 V N 4.989 124.950 119.914 0.077 0.000 2.407 112 V HA 0.407 4.528 4.120 0.003 0.000 0.291 112 V C -1.040 175.314 176.094 0.433 0.000 1.018 112 V CA -0.308 62.108 62.300 0.193 0.000 0.842 112 V CB 1.582 33.488 31.823 0.138 0.000 0.996 112 V HN 1.049 nan 8.190 nan 0.000 0.426 113 W N 6.617 127.995 121.300 0.129 0.000 2.278 113 W HA 0.655 5.317 4.660 0.003 0.000 0.317 113 W C -0.862 175.761 176.519 0.172 0.000 1.030 113 W CA -1.334 56.135 57.345 0.206 0.000 1.334 113 W CB 1.301 30.822 29.460 0.102 0.000 1.215 113 W HN 0.345 nan 8.180 nan 0.000 0.405 114 V N 7.687 127.748 119.914 0.246 0.000 2.368 114 V HA 0.062 4.184 4.120 0.003 0.000 0.266 114 V C 1.480 177.468 176.094 -0.178 0.000 1.045 114 V CA 0.668 62.964 62.300 -0.007 0.000 0.899 114 V CB 0.598 32.481 31.823 0.099 0.000 1.006 114 V HN 0.720 nan 8.190 nan 0.000 0.470 115 T N 0.963 115.215 114.554 -0.502 0.000 2.708 115 T HA -0.113 4.238 4.350 0.003 0.000 0.266 115 T C 0.572 175.222 174.700 -0.083 0.000 1.037 115 T CA 1.260 63.047 62.100 -0.520 0.000 1.146 115 T CB 0.021 68.505 68.868 -0.640 0.000 0.865 115 T HN 0.549 nan 8.240 nan 0.000 0.435 116 D N 0.143 120.503 120.400 -0.066 0.000 2.402 116 D HA 0.650 5.292 4.640 0.003 0.000 0.252 116 D C 0.681 176.986 176.300 0.008 0.000 1.294 116 D CA -0.112 53.893 54.000 0.009 0.000 0.948 116 D CB 1.305 42.111 40.800 0.009 0.000 1.202 116 D HN 0.202 nan 8.370 nan 0.000 0.561 117 A N 3.105 125.946 122.820 0.034 0.000 2.131 117 A HA 0.027 4.349 4.320 0.003 0.000 0.220 117 A C 2.007 179.598 177.584 0.010 0.000 1.158 117 A CA 1.746 53.797 52.037 0.023 0.000 0.665 117 A CB -0.295 18.728 19.000 0.038 0.000 0.795 117 A HN 0.589 nan 8.150 nan 0.000 0.460 118 A N -0.342 122.485 122.820 0.013 0.000 2.014 118 A HA 0.100 4.422 4.320 0.003 0.000 0.218 118 A C 1.916 179.499 177.584 -0.001 0.000 1.163 118 A CA 1.153 53.194 52.037 0.006 0.000 0.652 118 A CB -0.384 18.621 19.000 0.010 0.000 0.808 118 A HN 0.488 nan 8.150 nan 0.000 0.449 119 L N -0.381 120.839 121.223 -0.005 0.000 2.492 119 L HA 0.147 4.489 4.340 0.003 0.000 0.223 119 L C 0.239 177.101 176.870 -0.014 0.000 1.132 119 L CA -0.253 54.580 54.840 -0.011 0.000 0.850 119 L CB -0.545 41.504 42.059 -0.018 0.000 0.966 119 L HN 0.251 nan 8.230 nan 0.000 0.454 120 L N 1.099 122.314 121.223 -0.013 0.000 2.559 120 L HA -0.022 4.319 4.340 0.003 0.000 0.274 120 L C 0.731 177.593 176.870 -0.013 0.000 1.205 120 L CA 0.111 54.942 54.840 -0.015 0.000 0.907 120 L CB 0.235 42.285 42.059 -0.016 0.000 1.153 120 L HN 0.112 nan 8.230 nan 0.000 0.490 121 T N 1.938 116.485 114.554 -0.013 0.000 2.855 121 T HA -0.103 4.249 4.350 0.003 0.000 0.322 121 T C 1.041 175.734 174.700 -0.011 0.000 1.088 121 T CA -0.246 61.848 62.100 -0.011 0.000 1.104 121 T CB 0.733 69.595 68.868 -0.011 0.000 0.996 121 T HN 0.707 nan 8.240 nan 0.000 0.549 122 D N 1.262 121.656 120.400 -0.009 0.000 2.106 122 D HA -0.172 4.469 4.640 0.003 0.000 0.191 122 D C 2.147 178.440 176.300 -0.011 0.000 0.997 122 D CA 1.845 55.839 54.000 -0.009 0.000 0.834 122 D CB -0.255 40.541 40.800 -0.007 0.000 0.956 122 D HN 0.583 nan 8.370 nan 0.000 0.448 123 A N 0.333 123.146 122.820 -0.011 0.000 1.902 123 A HA 0.047 4.369 4.320 0.003 0.000 0.217 123 A C 2.387 179.962 177.584 -0.015 0.000 1.181 123 A CA 2.350 54.380 52.037 -0.012 0.000 0.623 123 A CB -1.156 17.838 19.000 -0.010 0.000 0.818 123 A HN 0.348 nan 8.150 nan 0.000 0.443 124 A N 0.067 122.878 122.820 -0.015 0.000 1.865 124 A HA 0.074 4.396 4.320 0.003 0.000 0.217 124 A C 2.561 180.130 177.584 -0.024 0.000 1.191 124 A CA 2.511 54.537 52.037 -0.018 0.000 0.623 124 A CB -1.248 17.742 19.000 -0.017 0.000 0.826 124 A HN 1.171 nan 8.150 nan 0.000 0.444 125 A N 0.071 122.877 122.820 -0.024 0.000 1.917 125 A HA -0.246 4.076 4.320 0.003 0.000 0.219 125 A C 1.985 179.549 177.584 -0.034 0.000 1.182 125 A CA 1.794 53.813 52.037 -0.030 0.000 0.633 125 A CB -0.800 18.185 19.000 -0.024 0.000 0.819 125 A HN 0.673 nan 8.150 nan 0.000 0.448 126 N N 0.051 118.735 118.700 -0.026 0.000 2.188 126 N HA -0.105 4.636 4.740 0.003 0.000 0.184 126 N C 1.913 177.405 175.510 -0.029 0.000 1.018 126 N CA 1.231 54.266 53.050 -0.025 0.000 0.858 126 N CB -0.275 38.202 38.487 -0.018 0.000 0.989 126 N HN 0.499 nan 8.380 nan 0.000 0.426 127 A N 0.948 123.751 122.820 -0.027 0.000 2.067 127 A HA -0.072 4.249 4.320 0.003 0.000 0.219 127 A C 2.058 179.619 177.584 -0.038 0.000 1.158 127 A CA 0.739 52.760 52.037 -0.027 0.000 0.661 127 A CB -0.319 18.669 19.000 -0.021 0.000 0.801 127 A HN 0.165 nan 8.150 nan 0.000 0.452 128 L N -0.673 120.518 121.223 -0.053 0.000 2.418 128 L HA 0.132 4.473 4.340 0.003 0.000 0.218 128 L C 2.020 178.825 176.870 -0.109 0.000 1.125 128 L CA 0.866 55.651 54.840 -0.091 0.000 0.835 128 L CB -0.327 41.667 42.059 -0.108 0.000 0.953 128 L HN 0.379 nan 8.230 nan 0.000 0.454 129 L N -1.010 120.171 121.223 -0.070 0.000 2.005 129 L HA -0.214 4.127 4.340 0.003 0.000 0.207 129 L C 2.492 179.336 176.870 -0.044 0.000 1.072 129 L CA 1.388 56.194 54.840 -0.057 0.000 0.744 129 L CB -0.416 41.623 42.059 -0.034 0.000 0.895 129 L HN 0.202 nan 8.230 nan 0.000 0.433 130 K N -0.797 119.583 120.400 -0.033 0.000 2.062 130 K HA -0.086 4.235 4.320 0.003 0.000 0.205 130 K C 2.026 178.614 176.600 -0.020 0.000 1.051 130 K CA 1.603 57.877 56.287 -0.021 0.000 0.941 130 K CB -0.135 32.355 32.500 -0.017 0.000 0.719 130 K HN 0.295 nan 8.250 nan 0.000 0.440 131 T N 2.141 116.683 114.554 -0.021 0.000 2.759 131 T HA -0.152 4.199 4.350 0.003 0.000 0.269 131 T C 1.745 176.453 174.700 0.014 0.000 1.042 131 T CA 0.981 63.088 62.100 0.012 0.000 1.140 131 T CB -0.139 68.760 68.868 0.051 0.000 0.864 131 T HN 0.077 nan 8.240 nan 0.000 0.455 132 L N 0.856 122.023 121.223 -0.093 0.000 2.217 132 L HA 0.097 4.439 4.340 0.003 0.000 0.211 132 L C 2.407 179.330 176.870 0.088 0.000 1.107 132 L CA 1.518 56.272 54.840 -0.144 0.000 0.783 132 L CB -0.341 41.552 42.059 -0.276 0.000 0.919 132 L HN 0.248 nan 8.230 nan 0.000 0.442 133 E N 0.337 120.567 120.200 0.051 0.000 2.076 133 E HA -0.125 4.227 4.350 0.003 0.000 0.190 133 E C -0.082 176.538 176.600 0.033 0.000 0.979 133 E CA 1.007 57.464 56.400 0.095 0.000 0.807 133 E CB 0.244 29.968 29.700 0.040 0.000 0.761 133 E HN 0.651 nan 8.360 nan 0.000 0.454 134 E N 0.868 121.038 120.200 -0.051 0.000 2.908 134 E HA 0.294 4.645 4.350 0.003 0.000 0.291 134 E C -2.651 173.871 176.600 -0.129 0.000 1.154 134 E CA -1.908 54.404 56.400 -0.146 0.000 0.784 134 E CB 1.333 30.977 29.700 -0.093 0.000 1.500 134 E HN 0.041 nan 8.360 nan 0.000 0.382 135 P HA 0.328 nan 4.420 nan 0.000 0.279 135 P C -2.241 174.972 177.300 -0.145 0.000 1.282 135 P CA -1.167 61.891 63.100 -0.070 0.000 0.788 135 P CB -0.278 31.430 31.700 0.013 0.000 1.139 136 P HA 0.148 nan 4.420 nan 0.000 0.281 136 P C -0.481 176.690 177.300 -0.214 0.000 1.274 136 P CA -0.098 62.911 63.100 -0.152 0.000 0.794 136 P CB -0.197 31.423 31.700 -0.134 0.000 1.201 137 A N -0.356 122.344 122.820 -0.199 0.000 2.271 137 A HA 0.335 4.656 4.320 0.003 0.000 0.288 137 A C 0.347 177.763 177.584 -0.281 0.000 1.094 137 A CA -0.352 51.548 52.037 -0.229 0.000 0.828 137 A CB -0.264 18.648 19.000 -0.147 0.000 1.091 137 A HN 0.625 nan 8.150 nan 0.000 0.493 138 E N -0.796 119.177 120.200 -0.379 0.000 2.586 138 E HA -0.151 4.201 4.350 0.003 0.000 0.259 138 E C -0.409 175.863 176.600 -0.548 0.000 1.107 138 E CA 1.460 57.650 56.400 -0.351 0.000 0.754 138 E CB -2.414 27.259 29.700 -0.044 0.000 1.335 138 E HN 0.640 nan 8.360 nan 0.000 0.411 139 T N 0.203 114.270 114.554 -0.812 0.000 2.794 139 T HA 0.511 4.863 4.350 0.003 0.000 0.280 139 T C -0.170 173.978 174.700 -0.919 0.000 0.987 139 T CA -0.369 61.336 62.100 -0.659 0.000 0.993 139 T CB 0.659 69.265 68.868 -0.435 0.000 0.939 139 T HN 0.135 nan 8.240 nan 0.000 0.449 140 W N 2.641 123.835 121.300 -0.177 0.000 2.619 140 W HA 0.634 5.296 4.660 0.003 0.000 0.327 140 W C -1.030 175.250 176.519 -0.399 0.000 1.027 140 W CA -1.001 56.232 57.345 -0.187 0.000 1.233 140 W CB 0.881 30.274 29.460 -0.111 0.000 1.370 140 W HN 0.476 nan 8.180 nan 0.000 0.453 141 F N 2.662 122.590 119.950 -0.036 0.000 2.422 141 F HA 0.629 5.158 4.527 0.003 0.000 0.333 141 F C -0.390 175.119 175.800 -0.485 0.000 1.095 141 F CA -1.061 56.881 58.000 -0.097 0.000 1.038 141 F CB 0.884 39.913 39.000 0.047 0.000 1.156 141 F HN 0.011 nan 8.300 nan 0.000 0.483 142 F N 3.700 123.954 119.950 0.507 0.000 2.612 142 F HA 0.540 5.068 4.527 0.003 0.000 0.332 142 F C -0.810 175.244 175.800 0.423 0.000 1.167 142 F CA -0.806 57.439 58.000 0.408 0.000 0.970 142 F CB 1.113 40.318 39.000 0.340 0.000 1.234 142 F HN 0.087 nan 8.300 nan 0.000 0.453 143 L N 2.992 124.482 121.223 0.445 0.000 2.330 143 L HA 0.991 5.333 4.340 0.003 0.000 0.271 143 L C -0.248 176.811 176.870 0.316 0.000 1.013 143 L CA -1.137 53.898 54.840 0.325 0.000 0.816 143 L CB 1.963 44.128 42.059 0.177 0.000 1.287 143 L HN 0.669 nan 8.230 nan 0.000 0.435 144 A N 0.905 123.885 122.820 0.267 0.000 2.422 144 A HA 0.888 5.209 4.320 0.003 0.000 0.302 144 A C -0.538 177.141 177.584 0.159 0.000 1.041 144 A CA -0.412 51.769 52.037 0.241 0.000 0.708 144 A CB 1.738 20.924 19.000 0.311 0.000 1.257 144 A HN 0.724 nan 8.150 nan 0.000 0.414 145 T N -1.002 113.629 114.554 0.128 0.000 2.812 145 T HA 0.531 4.883 4.350 0.003 0.000 0.294 145 T C 0.823 175.568 174.700 0.074 0.000 1.159 145 T CA -0.722 61.429 62.100 0.085 0.000 1.008 145 T CB 1.724 70.623 68.868 0.052 0.000 1.289 145 T HN 0.565 nan 8.240 nan 0.000 0.514 146 R N 0.001 120.529 120.500 0.048 0.000 2.066 146 R HA 0.150 4.491 4.340 0.003 0.000 0.224 146 R C -0.010 176.290 176.300 0.000 0.000 1.122 146 R CA 0.988 57.107 56.100 0.032 0.000 0.974 146 R CB 0.098 30.411 30.300 0.021 0.000 0.871 146 R HN 0.710 nan 8.270 nan 0.000 0.435 147 E N -0.091 120.106 120.200 -0.004 0.000 2.402 147 E HA 0.237 4.588 4.350 0.003 0.000 0.244 147 E C -2.268 174.321 176.600 -0.019 0.000 0.945 147 E CA -2.205 54.181 56.400 -0.024 0.000 0.774 147 E CB 1.786 31.474 29.700 -0.020 0.000 1.296 147 E HN -0.062 nan 8.360 nan 0.000 0.414 148 P HA -0.150 nan 4.420 nan 0.000 0.218 148 P C 0.559 177.847 177.300 -0.019 0.000 1.146 148 P CA 0.936 64.024 63.100 -0.019 0.000 0.813 148 P CB 0.381 32.064 31.700 -0.029 0.000 0.778 149 E N -0.960 119.225 120.200 -0.026 0.000 2.409 149 E HA -0.108 4.244 4.350 0.003 0.000 0.198 149 E C 1.708 178.301 176.600 -0.011 0.000 1.024 149 E CA 0.472 56.860 56.400 -0.020 0.000 0.861 149 E CB -0.183 29.503 29.700 -0.023 0.000 0.788 149 E HN 0.290 nan 8.360 nan 0.000 0.521 150 R N 0.456 120.950 120.500 -0.009 0.000 2.319 150 R HA 0.045 4.386 4.340 0.003 0.000 0.204 150 R C -0.069 176.229 176.300 -0.003 0.000 0.954 150 R CA -0.133 55.965 56.100 -0.004 0.000 1.066 150 R CB 0.200 30.498 30.300 -0.003 0.000 0.991 150 R HN -0.074 nan 8.270 nan 0.000 0.486 151 L N 1.169 122.389 121.223 -0.005 0.000 2.325 151 L HA 0.253 4.594 4.340 0.003 0.000 0.278 151 L C -0.731 176.135 176.870 -0.007 0.000 1.023 151 L CA -1.047 53.790 54.840 -0.004 0.000 0.811 151 L CB 1.291 43.348 42.059 -0.003 0.000 1.249 151 L HN -0.079 nan 8.230 nan 0.000 0.431 152 L N 4.850 126.068 121.223 -0.008 0.000 2.737 152 L HA 0.011 4.353 4.340 0.003 0.000 0.275 152 L C 1.621 178.486 176.870 -0.009 0.000 1.179 152 L CA 1.341 56.176 54.840 -0.009 0.000 0.970 152 L CB -0.583 41.468 42.059 -0.012 0.000 1.268 152 L HN 0.923 nan 8.230 nan 0.000 0.485 153 A N 3.955 126.771 122.820 -0.007 0.000 1.670 153 A HA -0.447 3.874 4.320 0.003 0.000 0.312 153 A C 2.010 179.591 177.584 -0.005 0.000 3.495 153 A CA 3.449 55.482 52.037 -0.006 0.000 0.917 153 A CB -1.686 17.312 19.000 -0.004 0.000 0.783 153 A HN 0.967 nan 8.150 nan 0.000 0.530 154 T N -3.237 111.313 114.554 -0.006 0.000 3.067 154 T HA 0.223 4.574 4.350 0.003 0.000 0.257 154 T C 1.550 176.245 174.700 -0.008 0.000 1.105 154 T CA 1.246 63.343 62.100 -0.005 0.000 1.104 154 T CB -0.054 68.811 68.868 -0.006 0.000 0.925 154 T HN 0.841 nan 8.240 nan 0.000 0.498 155 L N 0.759 121.974 121.223 -0.015 0.000 2.162 155 L HA 0.444 4.786 4.340 0.003 0.000 0.205 155 L C 2.439 179.298 176.870 -0.018 0.000 1.086 155 L CA 1.215 56.041 54.840 -0.024 0.000 0.778 155 L CB -0.948 41.092 42.059 -0.032 0.000 0.928 155 L HN 0.083 nan 8.230 nan 0.000 0.446 156 R N -0.017 120.475 120.500 -0.013 0.000 2.159 156 R HA -0.130 4.212 4.340 0.003 0.000 0.237 156 R C 2.125 178.419 176.300 -0.009 0.000 1.131 156 R CA 1.376 57.469 56.100 -0.012 0.000 0.982 156 R CB -0.181 30.113 30.300 -0.010 0.000 0.868 156 R HN 0.717 nan 8.270 nan 0.000 0.453 157 S N -0.902 114.798 115.700 -0.000 0.000 2.558 157 S HA 0.037 4.508 4.470 0.003 0.000 0.217 157 S C 1.492 176.109 174.600 0.029 0.000 0.975 157 S CA 0.008 58.215 58.200 0.012 0.000 0.912 157 S CB 0.196 63.405 63.200 0.014 0.000 0.776 157 S HN 0.262 nan 8.310 nan 0.000 0.526 158 R N -0.173 120.342 120.500 0.025 0.000 2.276 158 R HA 0.357 4.699 4.340 0.003 0.000 0.196 158 R C 0.131 176.456 176.300 0.041 0.000 0.961 158 R CA 0.225 56.362 56.100 0.062 0.000 1.024 158 R CB -0.133 30.200 30.300 0.055 0.000 0.940 158 R HN 0.395 nan 8.270 nan 0.000 0.480 159 C N 0.520 119.797 119.300 -0.037 0.000 2.358 159 C HA 0.487 4.949 4.460 0.003 0.000 0.354 159 C C 0.170 175.003 174.990 -0.262 0.000 1.183 159 C CA -1.121 57.800 59.018 -0.162 0.000 2.150 159 C CB 1.277 28.959 27.740 -0.097 0.000 2.361 159 C HN 0.397 nan 8.230 nan 0.000 0.535 160 R N 1.245 121.424 120.500 -0.535 0.000 2.312 160 R HA 0.659 5.001 4.340 0.003 0.000 0.311 160 R C -0.968 175.250 176.300 -0.138 0.000 1.004 160 R CA -0.364 55.515 56.100 -0.369 0.000 0.902 160 R CB 0.469 30.440 30.300 -0.549 0.000 1.073 160 R HN 0.624 nan 8.270 nan 0.000 0.457 161 L N 3.322 124.521 121.223 -0.039 0.000 2.371 161 L HA 0.322 4.664 4.340 0.003 0.000 0.272 161 L C -1.010 175.936 176.870 0.126 0.000 1.124 161 L CA -0.001 54.861 54.840 0.036 0.000 0.816 161 L CB 0.884 42.952 42.059 0.016 0.000 1.129 161 L HN 0.850 nan 8.230 nan 0.000 0.448 162 H N 3.398 122.514 119.070 0.078 0.000 2.744 162 H HA 0.328 4.885 4.556 0.003 0.000 0.339 162 H C -1.733 173.710 175.328 0.192 0.000 1.004 162 H CA -0.539 55.577 56.048 0.113 0.000 1.257 162 H CB 0.822 30.647 29.762 0.106 0.000 1.552 162 H HN 0.524 nan 8.280 nan 0.000 0.522 163 Y N 5.701 125.690 120.300 -0.518 0.000 2.326 163 Y HA 0.346 4.898 4.550 0.003 0.000 0.337 163 Y C -1.296 174.397 175.900 -0.345 0.000 1.023 163 Y CA -1.487 56.432 58.100 -0.302 0.000 1.143 163 Y CB 0.702 39.050 38.460 -0.186 0.000 1.183 163 Y HN 0.671 nan 8.280 nan 0.000 0.485 164 L N 7.003 128.266 121.223 0.066 0.000 2.407 164 L HA 0.576 4.918 4.340 0.003 0.000 0.261 164 L C 0.002 176.692 176.870 -0.301 0.000 1.108 164 L CA -0.263 54.542 54.840 -0.058 0.000 0.995 164 L CB -0.588 41.569 42.059 0.164 0.000 1.349 164 L HN 0.768 nan 8.230 nan 0.000 0.423 165 A N 5.293 127.642 122.820 -0.785 0.000 2.407 165 A HA 0.662 4.984 4.320 0.003 0.000 0.248 165 A C -2.335 175.038 177.584 -0.352 0.000 1.082 165 A CA -0.943 50.621 52.037 -0.788 0.000 0.785 165 A CB -0.393 18.107 19.000 -0.834 0.000 1.020 165 A HN 0.500 nan 8.150 nan 0.000 0.489 166 P HA 0.422 nan 4.420 nan 0.000 0.281 166 P C -2.667 174.420 177.300 -0.354 0.000 1.249 166 P CA -1.476 61.406 63.100 -0.363 0.000 0.810 166 P CB -0.225 31.312 31.700 -0.272 0.000 1.008 167 P HA 0.239 nan 4.420 nan 0.000 0.271 167 P C -2.344 174.847 177.300 -0.182 0.000 1.218 167 P CA -1.184 61.726 63.100 -0.316 0.000 0.780 167 P CB -1.297 30.215 31.700 -0.314 0.000 0.901 168 P HA -0.125 nan 4.420 nan 0.000 0.266 168 P C 1.102 178.396 177.300 -0.010 0.000 1.162 168 P CA 0.642 63.715 63.100 -0.046 0.000 0.758 168 P CB 0.380 32.068 31.700 -0.021 0.000 0.774 169 E N 1.475 121.666 120.200 -0.014 0.000 2.097 169 E HA -0.325 4.027 4.350 0.003 0.000 0.196 169 E C 1.698 178.309 176.600 0.019 0.000 1.000 169 E CA 1.402 57.798 56.400 -0.007 0.000 0.804 169 E CB 0.026 29.725 29.700 -0.001 0.000 0.740 169 E HN 0.419 nan 8.360 nan 0.000 0.454 170 Q N -0.169 119.653 119.800 0.038 0.000 2.061 170 Q HA -0.222 4.119 4.340 0.003 0.000 0.204 170 Q C 1.820 177.875 176.000 0.091 0.000 0.984 170 Q CA 1.675 57.510 55.803 0.053 0.000 0.846 170 Q CB -0.574 28.197 28.738 0.054 0.000 0.902 170 Q HN 0.403 nan 8.270 nan 0.000 0.421 171 Y N -0.077 120.219 120.300 -0.007 0.000 2.165 171 Y HA -0.179 4.373 4.550 0.003 0.000 0.286 171 Y C 2.008 177.941 175.900 0.055 0.000 1.155 171 Y CA 1.870 59.983 58.100 0.021 0.000 1.164 171 Y CB -0.684 37.765 38.460 -0.019 0.000 0.978 171 Y HN 0.192 nan 8.280 nan 0.000 0.513 172 A N -1.176 121.663 122.820 0.032 0.000 1.969 172 A HA -0.073 4.249 4.320 0.003 0.000 0.218 172 A C 2.269 179.860 177.584 0.012 0.000 1.169 172 A CA 1.701 53.715 52.037 -0.037 0.000 0.635 172 A CB -1.053 17.889 19.000 -0.097 0.000 0.810 172 A HN 0.322 nan 8.150 nan 0.000 0.445 173 V N -0.696 119.214 119.914 -0.008 0.000 2.488 173 V HA -0.139 3.982 4.120 0.003 0.000 0.246 173 V C 2.632 178.696 176.094 -0.050 0.000 1.046 173 V CA 2.223 64.508 62.300 -0.025 0.000 1.053 173 V CB -1.011 30.800 31.823 -0.019 0.000 0.679 173 V HN 0.556 nan 8.190 nan 0.000 0.458 174 T N -0.583 113.942 114.554 -0.048 0.000 2.821 174 T HA -0.218 4.133 4.350 0.003 0.000 0.267 174 T C 1.552 176.203 174.700 -0.082 0.000 1.046 174 T CA 1.490 63.550 62.100 -0.068 0.000 1.139 174 T CB -0.329 68.514 68.868 -0.042 0.000 0.871 174 T HN 0.705 nan 8.240 nan 0.000 0.454 175 W N 1.897 123.000 121.300 -0.328 0.000 2.302 175 W HA -0.202 4.459 4.660 0.003 0.000 0.320 175 W C 1.733 178.162 176.519 -0.150 0.000 1.241 175 W CA 1.132 58.320 57.345 -0.263 0.000 1.264 175 W CB -0.654 28.653 29.460 -0.255 0.000 1.154 175 W HN 0.226 nan 8.180 nan 0.000 0.483 176 L N 1.438 122.563 121.223 -0.163 0.000 1.970 176 L HA -0.304 4.038 4.340 0.003 0.000 0.212 176 L C 2.871 179.521 176.870 -0.367 0.000 1.071 176 L CA 2.235 56.891 54.840 -0.306 0.000 0.751 176 L CB -1.232 40.723 42.059 -0.173 0.000 0.889 176 L HN 0.036 nan 8.230 nan 0.000 0.432 177 S N -0.545 114.993 115.700 -0.270 0.000 2.461 177 S HA -0.305 4.167 4.470 0.003 0.000 0.249 177 S C 1.870 176.310 174.600 -0.266 0.000 1.012 177 S CA 1.520 59.571 58.200 -0.249 0.000 0.982 177 S CB -0.590 62.509 63.200 -0.169 0.000 0.764 177 S HN 0.453 nan 8.310 nan 0.000 0.506 178 R N 0.482 120.783 120.500 -0.333 0.000 2.334 178 R HA 0.141 4.482 4.340 0.003 0.000 0.212 178 R C 1.121 177.199 176.300 -0.371 0.000 0.897 178 R CA 0.302 56.209 56.100 -0.323 0.000 1.056 178 R CB 0.248 30.350 30.300 -0.330 0.000 1.046 178 R HN 0.448 nan 8.270 nan 0.000 0.513 179 E N -0.213 119.730 120.200 -0.429 0.000 2.364 179 E HA 0.101 4.453 4.350 0.003 0.000 0.203 179 E C 0.301 176.725 176.600 -0.293 0.000 0.888 179 E CA 0.369 56.548 56.400 -0.368 0.000 0.989 179 E CB 1.038 30.486 29.700 -0.419 0.000 0.985 179 E HN 0.041 nan 8.360 nan 0.000 0.499 180 V N 1.093 120.791 119.914 -0.360 0.000 3.040 180 V HA 0.463 4.584 4.120 0.003 0.000 0.312 180 V C -0.198 175.684 176.094 -0.353 0.000 1.115 180 V CA -1.128 60.948 62.300 -0.374 0.000 0.998 180 V CB 1.719 33.170 31.823 -0.619 0.000 1.042 180 V HN 0.118 nan 8.190 nan 0.000 0.433 181 T N 1.027 115.412 114.554 -0.282 0.000 2.821 181 T HA 0.811 5.163 4.350 0.003 0.000 0.307 181 T C -0.532 174.031 174.700 -0.228 0.000 1.034 181 T CA -0.517 61.448 62.100 -0.226 0.000 0.953 181 T CB 0.678 69.456 68.868 -0.150 0.000 0.968 181 T HN 0.435 nan 8.240 nan 0.000 0.462 182 M N 2.009 121.455 119.600 -0.257 0.000 2.755 182 M HA 0.504 4.985 4.480 0.003 0.000 0.273 182 M C 0.152 176.364 176.300 -0.147 0.000 1.278 182 M CA -0.773 54.392 55.300 -0.224 0.000 0.819 182 M CB 2.255 34.611 32.600 -0.407 0.000 1.694 182 M HN 0.794 nan 8.290 nan 0.000 0.460 183 S N 0.603 116.258 115.700 -0.075 0.000 2.579 183 S HA 0.163 4.634 4.470 0.003 0.000 0.275 183 S C 0.812 175.381 174.600 -0.052 0.000 1.345 183 S CA -0.313 57.863 58.200 -0.041 0.000 1.031 183 S CB 0.868 64.073 63.200 0.008 0.000 0.892 183 S HN 0.601 nan 8.310 nan 0.000 0.529 184 Q N 0.895 120.671 119.800 -0.041 0.000 2.152 184 Q HA -0.167 4.175 4.340 0.003 0.000 0.206 184 Q C 1.257 177.252 176.000 -0.007 0.000 0.985 184 Q CA 1.852 57.634 55.803 -0.036 0.000 0.863 184 Q CB -0.508 28.214 28.738 -0.026 0.000 0.904 184 Q HN 0.770 nan 8.270 nan 0.000 0.422 185 D N 0.006 120.415 120.400 0.015 0.000 2.123 185 D HA -0.054 4.588 4.640 0.003 0.000 0.200 185 D C 1.746 178.093 176.300 0.078 0.000 0.976 185 D CA 1.210 55.235 54.000 0.041 0.000 0.831 185 D CB -0.141 40.685 40.800 0.044 0.000 0.974 185 D HN 0.209 nan 8.370 nan 0.000 0.469 186 A N 1.112 123.986 122.820 0.090 0.000 1.849 186 A HA -0.189 4.133 4.320 0.003 0.000 0.217 186 A C 2.360 180.021 177.584 0.128 0.000 1.202 186 A CA 1.274 53.400 52.037 0.149 0.000 0.629 186 A CB -1.016 18.035 19.000 0.084 0.000 0.834 186 A HN 0.208 nan 8.150 nan 0.000 0.447 187 L N -1.297 119.949 121.223 0.038 0.000 1.941 187 L HA -0.250 4.092 4.340 0.003 0.000 0.224 187 L C 2.495 179.412 176.870 0.079 0.000 1.081 187 L CA 1.602 56.458 54.840 0.026 0.000 0.784 187 L CB -0.968 41.034 42.059 -0.096 0.000 0.894 187 L HN 0.423 nan 8.230 nan 0.000 0.436 188 L N 0.119 121.368 121.223 0.044 0.000 2.151 188 L HA -0.305 4.036 4.340 0.003 0.000 0.219 188 L C 2.501 179.418 176.870 0.079 0.000 1.083 188 L CA 2.342 57.212 54.840 0.050 0.000 0.782 188 L CB -1.106 40.974 42.059 0.035 0.000 0.891 188 L HN 0.341 nan 8.230 nan 0.000 0.439 189 A N -1.465 121.425 122.820 0.116 0.000 1.855 189 A HA 0.103 4.425 4.320 0.003 0.000 0.213 189 A C 2.448 180.125 177.584 0.155 0.000 1.195 189 A CA 1.571 53.687 52.037 0.131 0.000 0.610 189 A CB -1.069 18.032 19.000 0.169 0.000 0.837 189 A HN 0.512 nan 8.150 nan 0.000 0.444 190 A N -0.118 122.830 122.820 0.213 0.000 1.884 190 A HA -0.213 4.109 4.320 0.003 0.000 0.219 190 A C 2.184 179.862 177.584 0.157 0.000 1.197 190 A CA 1.998 54.150 52.037 0.190 0.000 0.637 190 A CB -0.860 18.230 19.000 0.149 0.000 0.827 190 A HN 0.786 nan 8.150 nan 0.000 0.450 191 L N -1.155 120.149 121.223 0.134 0.000 2.131 191 L HA -0.106 4.236 4.340 0.003 0.000 0.210 191 L C 2.431 179.350 176.870 0.082 0.000 1.092 191 L CA 2.037 56.932 54.840 0.092 0.000 0.759 191 L CB -0.229 41.864 42.059 0.056 0.000 0.903 191 L HN 0.351 nan 8.230 nan 0.000 0.435 192 R N -1.546 119.007 120.500 0.088 0.000 2.210 192 R HA 0.114 4.456 4.340 0.003 0.000 0.203 192 R C 2.114 178.481 176.300 0.113 0.000 1.010 192 R CA 0.495 56.644 56.100 0.080 0.000 1.008 192 R CB -0.043 30.295 30.300 0.062 0.000 0.923 192 R HN 0.341 nan 8.270 nan 0.000 0.469 193 L N -0.380 120.925 121.223 0.136 0.000 2.156 193 L HA -0.062 4.280 4.340 0.003 0.000 0.208 193 L C 1.106 178.155 176.870 0.297 0.000 1.095 193 L CA 1.080 56.042 54.840 0.203 0.000 0.770 193 L CB 0.091 42.253 42.059 0.171 0.000 0.914 193 L HN 0.022 nan 8.230 nan 0.000 0.439 194 S N -0.210 115.610 115.700 0.202 0.000 2.618 194 S HA 0.347 4.819 4.470 0.003 0.000 0.242 194 S C 1.204 175.868 174.600 0.107 0.000 0.972 194 S CA 0.365 58.663 58.200 0.163 0.000 1.004 194 S CB 0.323 63.608 63.200 0.141 0.000 0.778 194 S HN 0.417 nan 8.310 nan 0.000 0.459 195 A N 0.295 123.185 122.820 0.117 0.000 2.869 195 A HA -0.143 4.179 4.320 0.003 0.000 0.272 195 A C 1.612 179.221 177.584 0.040 0.000 1.332 195 A CA 1.340 53.425 52.037 0.080 0.000 0.939 195 A CB -1.928 17.112 19.000 0.068 0.000 1.018 195 A HN 1.546 nan 8.150 nan 0.000 0.696 196 G N -2.632 106.181 108.800 0.022 0.000 2.380 196 G HA2 0.170 4.132 3.960 0.003 0.000 0.197 196 G HA3 0.170 4.132 3.960 0.003 0.000 0.197 196 G C 0.645 175.490 174.900 -0.092 0.000 1.001 196 G CA 1.000 46.084 45.100 -0.028 0.000 0.668 196 G HN 2.360 nan 8.290 nan 0.000 0.483 197 S N 2.789 118.445 115.700 -0.073 0.000 2.455 197 S HA 0.617 5.089 4.470 0.003 0.000 0.278 197 S C -1.683 172.839 174.600 -0.130 0.000 1.216 197 S CA -0.554 57.562 58.200 -0.141 0.000 1.055 197 S CB 1.405 64.573 63.200 -0.053 0.000 0.939 197 S HN 0.215 nan 8.310 nan 0.000 0.494 198 P HA 0.353 nan 4.420 nan 0.000 0.273 198 P C 1.369 178.660 177.300 -0.016 0.000 1.250 198 P CA 0.632 63.677 63.100 -0.092 0.000 0.793 198 P CB 0.123 31.713 31.700 -0.182 0.000 1.011 199 G N 0.047 108.934 108.800 0.145 0.000 2.674 199 G HA2 -0.413 3.548 3.960 0.003 0.000 0.236 199 G HA3 -0.413 3.548 3.960 0.003 0.000 0.236 199 G C 1.370 176.360 174.900 0.151 0.000 1.178 199 G CA 0.854 46.044 45.100 0.149 0.000 0.721 199 G HN 0.701 nan 8.290 nan 0.000 0.515 200 A N 0.750 123.631 122.820 0.102 0.000 1.930 200 A HA 0.454 4.776 4.320 0.003 0.000 0.217 200 A C 2.892 180.568 177.584 0.154 0.000 1.175 200 A CA 3.001 55.116 52.037 0.129 0.000 0.627 200 A CB -0.946 18.114 19.000 0.100 0.000 0.815 200 A HN 1.926 nan 8.150 nan 0.000 0.443 201 A N 0.001 122.907 122.820 0.143 0.000 1.834 201 A HA -0.155 4.167 4.320 0.003 0.000 0.216 201 A C 2.193 179.938 177.584 0.267 0.000 1.203 201 A CA 1.613 53.762 52.037 0.187 0.000 0.621 201 A CB -1.036 18.060 19.000 0.161 0.000 0.841 201 A HN 0.676 nan 8.150 nan 0.000 0.446 202 L N -0.683 120.692 121.223 0.255 0.000 2.103 202 L HA -0.297 4.044 4.340 0.003 0.000 0.215 202 L C 2.808 179.848 176.870 0.284 0.000 1.080 202 L CA 1.799 56.802 54.840 0.271 0.000 0.764 202 L CB -0.416 41.764 42.059 0.200 0.000 0.890 202 L HN 0.481 nan 8.230 nan 0.000 0.435 203 A N 0.049 123.006 122.820 0.229 0.000 1.903 203 A HA -0.284 4.038 4.320 0.003 0.000 0.219 203 A C 2.126 179.821 177.584 0.186 0.000 1.191 203 A CA 2.241 54.398 52.037 0.199 0.000 0.638 203 A CB -0.983 18.127 19.000 0.183 0.000 0.823 203 A HN 0.538 nan 8.150 nan 0.000 0.451 204 L N -2.154 119.167 121.223 0.162 0.000 2.043 204 L HA -0.242 4.099 4.340 0.003 0.000 0.212 204 L C 2.466 179.316 176.870 -0.034 0.000 1.075 204 L CA 1.707 56.591 54.840 0.073 0.000 0.752 204 L CB -0.642 41.404 42.059 -0.022 0.000 0.891 204 L HN 0.440 nan 8.230 nan 0.000 0.432 205 F N -0.682 119.279 119.950 0.017 0.000 2.407 205 F HA -0.115 4.414 4.527 0.003 0.000 0.299 205 F C 2.657 178.460 175.800 0.006 0.000 1.097 205 F CA 0.750 58.706 58.000 -0.073 0.000 1.422 205 F CB -0.329 38.542 39.000 -0.215 0.000 1.067 205 F HN 0.086 nan 8.300 nan 0.000 0.539 206 Q N 0.297 120.219 119.800 0.203 0.000 2.187 206 Q HA 0.051 4.392 4.340 0.003 0.000 0.199 206 Q C 1.869 177.944 176.000 0.125 0.000 0.957 206 Q CA 0.789 56.679 55.803 0.145 0.000 0.857 206 Q CB -0.426 28.393 28.738 0.135 0.000 0.929 206 Q HN 0.437 nan 8.270 nan 0.000 0.453 207 G N 0.692 109.572 108.800 0.132 0.000 2.468 207 G HA2 -0.100 3.862 3.960 0.003 0.000 0.264 207 G HA3 -0.100 3.862 3.960 0.003 0.000 0.264 207 G C 0.086 175.053 174.900 0.111 0.000 1.460 207 G CA -0.167 45.004 45.100 0.119 0.000 1.060 207 G HN 0.044 nan 8.290 nan 0.000 0.543 208 D N -0.939 119.521 120.400 0.100 0.000 2.349 208 D HA 0.002 4.643 4.640 0.003 0.000 0.215 208 D C 2.076 178.432 176.300 0.094 0.000 1.016 208 D CA -0.015 54.035 54.000 0.084 0.000 0.870 208 D CB 0.081 40.920 40.800 0.064 0.000 0.917 208 D HN 0.149 nan 8.370 nan 0.000 0.524 209 N N -0.109 118.671 118.700 0.134 0.000 2.039 209 N HA -0.147 4.594 4.740 0.003 0.000 0.193 209 N C 1.581 177.186 175.510 0.159 0.000 1.044 209 N CA 0.709 53.880 53.050 0.201 0.000 0.847 209 N CB -0.442 38.193 38.487 0.246 0.000 1.030 209 N HN 0.364 nan 8.380 nan 0.000 0.422 210 W N 1.916 123.147 121.300 -0.115 0.000 2.363 210 W HA -0.116 4.546 4.660 0.003 0.000 0.296 210 W C 1.640 178.053 176.519 -0.178 0.000 1.212 210 W CA 0.993 58.177 57.345 -0.268 0.000 1.260 210 W CB -0.142 29.106 29.460 -0.353 0.000 1.131 210 W HN 0.268 nan 8.180 nan 0.000 0.530 211 Q N -0.053 119.786 119.800 0.065 0.000 2.234 211 Q HA -0.171 4.171 4.340 0.003 0.000 0.206 211 Q C 2.362 178.310 176.000 -0.087 0.000 0.980 211 Q CA 1.812 57.607 55.803 -0.012 0.000 0.869 211 Q CB -0.234 28.530 28.738 0.044 0.000 0.912 211 Q HN 0.246 nan 8.270 nan 0.000 0.436 212 A N 0.307 123.095 122.820 -0.053 0.000 2.021 212 A HA -0.109 4.213 4.320 0.003 0.000 0.216 212 A C 1.881 179.454 177.584 -0.018 0.000 1.163 212 A CA 0.893 52.931 52.037 0.002 0.000 0.676 212 A CB -0.247 18.805 19.000 0.087 0.000 0.818 212 A HN 0.220 nan 8.150 nan 0.000 0.453 213 R N 0.067 120.376 120.500 -0.319 0.000 2.075 213 R HA -0.126 4.216 4.340 0.003 0.000 0.232 213 R C 1.978 177.991 176.300 -0.478 0.000 1.126 213 R CA 1.794 57.508 56.100 -0.644 0.000 0.963 213 R CB -0.309 29.113 30.300 -1.464 0.000 0.858 213 R HN 0.607 nan 8.270 nan 0.000 0.435 214 E N -0.882 119.019 120.200 -0.498 0.000 2.110 214 E HA -0.149 4.203 4.350 0.003 0.000 0.193 214 E C 1.385 177.866 176.600 -0.200 0.000 0.988 214 E CA 1.808 58.002 56.400 -0.343 0.000 0.804 214 E CB 0.152 29.692 29.700 -0.266 0.000 0.745 214 E HN 0.447 nan 8.360 nan 0.000 0.458 215 T N 0.976 115.441 114.554 -0.149 0.000 2.904 215 T HA -0.121 4.230 4.350 0.003 0.000 0.267 215 T C 1.648 176.299 174.700 -0.082 0.000 1.059 215 T CA 0.489 62.532 62.100 -0.094 0.000 1.137 215 T CB -0.073 68.758 68.868 -0.062 0.000 0.879 215 T HN 0.064 nan 8.240 nan 0.000 0.467 216 L N 1.116 122.298 121.223 -0.068 0.000 2.072 216 L HA 0.066 4.408 4.340 0.003 0.000 0.205 216 L C 2.344 179.164 176.870 -0.084 0.000 1.079 216 L CA 1.237 56.054 54.840 -0.038 0.000 0.752 216 L CB -1.087 41.005 42.059 0.055 0.000 0.906 216 L HN 0.302 nan 8.230 nan 0.000 0.436 217 C N -1.092 118.131 119.300 -0.129 0.000 2.440 217 C HA -0.109 4.352 4.460 0.003 0.000 0.278 217 C C 2.679 177.600 174.990 -0.114 0.000 1.295 217 C CA 0.430 59.365 59.018 -0.137 0.000 1.738 217 C CB -0.727 26.905 27.740 -0.180 0.000 1.987 217 C HN 0.563 nan 8.230 nan 0.000 0.492 218 Q N 1.408 121.144 119.800 -0.107 0.000 2.002 218 Q HA -0.087 4.255 4.340 0.003 0.000 0.204 218 Q C 2.443 178.399 176.000 -0.074 0.000 0.988 218 Q CA 2.422 58.175 55.803 -0.084 0.000 0.843 218 Q CB -0.750 27.939 28.738 -0.081 0.000 0.908 218 Q HN 0.621 nan 8.270 nan 0.000 0.420 219 A N -0.062 122.707 122.820 -0.085 0.000 1.892 219 A HA -0.200 4.122 4.320 0.003 0.000 0.218 219 A C 2.040 179.572 177.584 -0.087 0.000 1.188 219 A CA 1.650 53.639 52.037 -0.080 0.000 0.631 219 A CB -0.942 18.001 19.000 -0.095 0.000 0.822 219 A HN 0.419 nan 8.150 nan 0.000 0.447 220 L N -0.323 120.813 121.223 -0.145 0.000 2.079 220 L HA -0.103 4.238 4.340 0.003 0.000 0.210 220 L C 2.631 179.371 176.870 -0.218 0.000 1.081 220 L CA 1.957 56.652 54.840 -0.242 0.000 0.752 220 L CB -0.643 41.298 42.059 -0.197 0.000 0.896 220 L HN 0.371 nan 8.230 nan 0.000 0.433 221 A N -2.462 120.282 122.820 -0.127 0.000 2.216 221 A HA -0.195 4.126 4.320 0.003 0.000 0.214 221 A C 1.976 179.512 177.584 -0.080 0.000 1.160 221 A CA 1.337 53.311 52.037 -0.105 0.000 0.725 221 A CB -0.761 18.197 19.000 -0.069 0.000 0.784 221 A HN 0.667 nan 8.150 nan 0.000 0.472 222 Y N -0.995 119.188 120.300 -0.195 0.000 2.607 222 Y HA 0.095 4.646 4.550 0.002 0.000 0.276 222 Y C 2.355 178.130 175.900 -0.207 0.000 1.117 222 Y CA 1.056 59.055 58.100 -0.168 0.000 1.273 222 Y CB 0.084 38.465 38.460 -0.132 0.000 1.282 222 Y HN 0.198 nan 8.280 nan 0.000 0.514 223 S N 0.112 115.655 115.700 -0.261 0.000 2.368 223 S HA -0.155 4.316 4.470 0.003 0.000 0.224 223 S C 1.966 176.247 174.600 -0.532 0.000 1.029 223 S CA 1.338 59.251 58.200 -0.478 0.000 0.988 223 S CB -0.652 62.121 63.200 -0.711 0.000 0.838 223 S HN 0.298 nan 8.310 nan 0.000 0.462 224 V N 3.100 122.725 119.914 -0.481 0.000 2.215 224 V HA -0.175 3.947 4.120 0.003 0.000 0.246 224 V C -0.558 175.420 176.094 -0.192 0.000 1.047 224 V CA 2.130 64.297 62.300 -0.221 0.000 0.999 224 V CB -1.729 29.987 31.823 -0.178 0.000 0.635 224 V HN 0.321 nan 8.190 nan 0.000 0.450 225 P HA -0.173 nan 4.420 nan 0.000 0.216 225 P C 1.985 179.146 177.300 -0.232 0.000 1.157 225 P CA 2.464 65.299 63.100 -0.442 0.000 0.880 225 P CB -0.203 31.250 31.700 -0.412 0.000 0.791 226 S N -2.293 113.209 115.700 -0.330 0.000 2.478 226 S HA 0.202 4.674 4.470 0.003 0.000 0.222 226 S C 1.710 176.245 174.600 -0.108 0.000 1.008 226 S CA 0.659 58.687 58.200 -0.286 0.000 0.928 226 S CB -1.181 61.639 63.200 -0.633 0.000 0.781 226 S HN 0.310 nan 8.310 nan 0.000 0.518 227 G N 1.312 110.101 108.800 -0.018 0.000 2.143 227 G HA2 -0.230 3.732 3.960 0.003 0.000 0.248 227 G HA3 -0.230 3.732 3.960 0.003 0.000 0.248 227 G C -0.258 174.806 174.900 0.273 0.000 0.991 227 G CA 0.222 45.447 45.100 0.209 0.000 0.689 227 G HN 0.628 nan 8.290 nan 0.000 0.522 228 D N -0.347 120.131 120.400 0.130 0.000 2.468 228 D HA 0.399 5.041 4.640 0.003 0.000 0.218 228 D C 0.842 177.291 176.300 0.248 0.000 1.155 228 D CA -0.824 53.311 54.000 0.224 0.000 0.924 228 D CB -0.064 40.885 40.800 0.248 0.000 1.029 228 D HN 0.311 nan 8.370 nan 0.000 0.515 229 W N 2.037 123.403 121.300 0.110 0.000 2.942 229 W HA 0.058 4.719 4.660 0.002 0.000 0.263 229 W C 1.602 178.199 176.519 0.128 0.000 1.296 229 W CA -0.374 57.033 57.345 0.103 0.000 1.504 229 W CB -0.685 28.823 29.460 0.080 0.000 1.096 229 W HN 0.482 nan 8.180 nan 0.000 0.639 230 Y N 1.774 122.222 120.300 0.247 0.000 2.403 230 Y HA -0.253 4.299 4.550 0.003 0.000 0.291 230 Y C 2.500 178.465 175.900 0.109 0.000 1.143 230 Y CA 1.654 59.843 58.100 0.148 0.000 1.257 230 Y CB -0.564 37.959 38.460 0.105 0.000 0.984 230 Y HN -0.048 nan 8.280 nan 0.000 0.550 231 S N -0.295 115.439 115.700 0.055 0.000 2.474 231 S HA -0.140 4.331 4.470 0.003 0.000 0.235 231 S C 1.757 176.294 174.600 -0.105 0.000 0.997 231 S CA 1.112 59.280 58.200 -0.053 0.000 0.949 231 S CB -0.875 62.369 63.200 0.074 0.000 0.766 231 S HN 0.579 nan 8.310 nan 0.000 0.517 232 L N 0.387 121.572 121.223 -0.064 0.000 2.456 232 L HA 0.009 4.351 4.340 0.003 0.000 0.224 232 L C 2.413 179.233 176.870 -0.083 0.000 1.148 232 L CA 0.197 54.999 54.840 -0.064 0.000 0.825 232 L CB -0.763 41.290 42.059 -0.010 0.000 0.937 232 L HN 0.325 nan 8.230 nan 0.000 0.450 233 L N 1.078 122.202 121.223 -0.164 0.000 1.963 233 L HA -0.279 4.063 4.340 0.003 0.000 0.220 233 L C 2.778 179.584 176.870 -0.106 0.000 1.076 233 L CA 2.241 56.982 54.840 -0.165 0.000 0.772 233 L CB -1.134 40.727 42.059 -0.328 0.000 0.892 233 L HN 0.235 nan 8.230 nan 0.000 0.435 234 A N -0.592 122.152 122.820 -0.127 0.000 1.916 234 A HA -0.377 3.945 4.320 0.003 0.000 0.224 234 A C 2.364 179.925 177.584 -0.038 0.000 1.366 234 A CA 3.487 55.478 52.037 -0.077 0.000 0.692 234 A CB -1.584 17.363 19.000 -0.088 0.000 0.841 234 A HN 0.735 nan 8.150 nan 0.000 0.480 235 A N -1.680 121.113 122.820 -0.044 0.000 2.119 235 A HA 0.277 4.599 4.320 0.003 0.000 0.217 235 A C 2.049 179.625 177.584 -0.012 0.000 1.153 235 A CA 1.313 53.335 52.037 -0.025 0.000 0.692 235 A CB -0.340 18.642 19.000 -0.031 0.000 0.799 235 A HN 0.508 nan 8.150 nan 0.000 0.458 236 L N -1.193 120.023 121.223 -0.012 0.000 2.357 236 L HA 0.098 4.440 4.340 0.003 0.000 0.211 236 L C 0.839 177.718 176.870 0.015 0.000 1.075 236 L CA 0.020 54.857 54.840 -0.006 0.000 0.830 236 L CB -0.255 41.806 42.059 0.003 0.000 0.996 236 L HN 0.248 nan 8.230 nan 0.000 0.467 237 N N 1.241 119.950 118.700 0.014 0.000 2.605 237 N HA -0.020 4.722 4.740 0.003 0.000 0.282 237 N C -0.617 174.932 175.510 0.066 0.000 1.206 237 N CA 0.510 53.572 53.050 0.021 0.000 1.074 237 N CB -0.439 38.044 38.487 -0.007 0.000 1.434 237 N HN 0.238 nan 8.380 nan 0.000 0.506 238 H N 0.462 119.505 119.070 -0.045 0.000 2.942 238 H HA 0.146 4.704 4.556 0.002 0.000 0.316 238 H C -0.051 175.250 175.328 -0.046 0.000 1.323 238 H CA -0.391 55.632 56.048 -0.041 0.000 1.144 238 H CB 1.476 31.211 29.762 -0.046 0.000 1.866 238 H HN 0.403 nan 8.280 nan 0.000 0.545 239 E N 0.346 120.410 120.200 -0.227 0.000 2.299 239 E HA -0.051 4.301 4.350 0.003 0.000 0.193 239 E C 0.347 176.998 176.600 0.084 0.000 0.998 239 E CA 0.242 56.596 56.400 -0.076 0.000 0.851 239 E CB 0.431 30.034 29.700 -0.161 0.000 0.795 239 E HN 0.453 nan 8.360 nan 0.000 0.492 240 Q N -0.052 119.956 119.800 0.348 0.000 2.329 240 Q HA 0.097 4.439 4.340 0.003 0.000 0.208 240 Q C 1.437 177.399 176.000 -0.063 0.000 0.934 240 Q CA 0.361 56.229 55.803 0.109 0.000 0.951 240 Q CB 0.554 29.310 28.738 0.030 0.000 1.017 240 Q HN 0.285 nan 8.270 nan 0.000 0.490 241 A N 1.765 124.574 122.820 -0.018 0.000 1.940 241 A HA -0.137 4.185 4.320 0.003 0.000 0.219 241 A C -0.503 177.011 177.584 -0.118 0.000 1.176 241 A CA 1.072 53.068 52.037 -0.069 0.000 0.631 241 A CB -1.167 17.818 19.000 -0.024 0.000 0.814 241 A HN 0.282 nan 8.150 nan 0.000 0.446 242 P HA -0.098 nan 4.420 nan 0.000 0.217 242 P C 1.699 178.909 177.300 -0.150 0.000 1.150 242 P CA 1.812 64.857 63.100 -0.091 0.000 0.832 242 P CB -0.097 31.561 31.700 -0.070 0.000 0.787 243 A N 0.260 122.937 122.820 -0.240 0.000 1.898 243 A HA -0.197 4.125 4.320 0.003 0.000 0.216 243 A C 2.206 179.278 177.584 -0.853 0.000 1.181 243 A CA 1.474 53.261 52.037 -0.415 0.000 0.620 243 A CB -0.970 17.785 19.000 -0.408 0.000 0.819 243 A HN 0.112 nan 8.150 nan 0.000 0.442 244 R N -0.590 119.393 120.500 -0.861 0.000 2.119 244 R HA 0.153 4.495 4.340 0.003 0.000 0.222 244 R C 1.961 178.090 176.300 -0.286 0.000 1.088 244 R CA 0.884 56.455 56.100 -0.882 0.000 0.984 244 R CB -0.485 29.504 30.300 -0.519 0.000 0.884 244 R HN 0.433 nan 8.270 nan 0.000 0.447 245 L N 0.225 121.347 121.223 -0.168 0.000 2.079 245 L HA -0.233 4.109 4.340 0.003 0.000 0.210 245 L C 2.607 179.503 176.870 0.043 0.000 1.081 245 L CA 1.520 56.346 54.840 -0.023 0.000 0.752 245 L CB -0.430 41.625 42.059 -0.007 0.000 0.896 245 L HN 0.286 nan 8.230 nan 0.000 0.433 246 H N -1.189 117.824 119.070 -0.095 0.000 2.395 246 H HA -0.194 4.364 4.556 0.003 0.000 0.299 246 H C 1.864 177.282 175.328 0.150 0.000 1.070 246 H CA 1.534 57.585 56.048 0.005 0.000 1.356 246 H CB -0.020 29.727 29.762 -0.024 0.000 1.401 246 H HN 0.200 nan 8.280 nan 0.000 0.524 247 W N 0.437 121.686 121.300 -0.084 0.000 2.333 247 W HA -0.167 4.495 4.660 0.002 0.000 0.316 247 W C 2.343 178.780 176.519 -0.136 0.000 1.215 247 W CA 0.991 58.239 57.345 -0.163 0.000 1.278 247 W CB -1.458 27.936 29.460 -0.109 0.000 1.154 247 W HN 0.334 nan 8.180 nan 0.000 0.486 248 L N 1.208 122.533 121.223 0.170 0.000 2.083 248 L HA -0.073 4.269 4.340 0.003 0.000 0.209 248 L C 2.279 179.203 176.870 0.090 0.000 1.083 248 L CA 2.539 57.449 54.840 0.116 0.000 0.752 248 L CB -1.284 40.849 42.059 0.124 0.000 0.899 248 L HN -0.080 nan 8.230 nan 0.000 0.433 249 A N -1.131 121.726 122.820 0.061 0.000 1.930 249 A HA -0.178 4.144 4.320 0.003 0.000 0.217 249 A C 2.331 179.924 177.584 0.015 0.000 1.175 249 A CA 2.032 54.102 52.037 0.055 0.000 0.627 249 A CB -1.248 17.794 19.000 0.070 0.000 0.815 249 A HN 0.615 nan 8.150 nan 0.000 0.443 250 T N -2.202 112.312 114.554 -0.066 0.000 2.995 250 T HA 0.077 4.429 4.350 0.003 0.000 0.269 250 T C 1.780 176.471 174.700 -0.015 0.000 1.091 250 T CA 1.102 63.160 62.100 -0.069 0.000 1.128 250 T CB -0.366 68.406 68.868 -0.159 0.000 0.891 250 T HN 0.267 nan 8.240 nan 0.000 0.492 251 L N 0.002 121.227 121.223 0.004 0.000 2.044 251 L HA 0.153 4.494 4.340 0.003 0.000 0.205 251 L C 2.746 179.646 176.870 0.049 0.000 1.075 251 L CA 0.983 55.832 54.840 0.016 0.000 0.747 251 L CB -0.435 41.633 42.059 0.014 0.000 0.903 251 L HN 0.244 nan 8.230 nan 0.000 0.435 252 L N -0.702 120.569 121.223 0.079 0.000 2.079 252 L HA -0.273 4.069 4.340 0.003 0.000 0.210 252 L C 2.591 179.514 176.870 0.087 0.000 1.081 252 L CA 1.458 56.361 54.840 0.106 0.000 0.752 252 L CB -0.277 41.855 42.059 0.122 0.000 0.896 252 L HN 0.401 nan 8.230 nan 0.000 0.433 253 M N -0.876 118.764 119.600 0.065 0.000 2.349 253 M HA -0.136 4.345 4.480 0.003 0.000 0.266 253 M C 1.413 177.751 176.300 0.064 0.000 1.076 253 M CA 1.577 56.915 55.300 0.064 0.000 1.126 253 M CB -0.028 32.602 32.600 0.049 0.000 1.392 253 M HN 0.022 nan 8.290 nan 0.000 0.440 254 D N 0.721 121.150 120.400 0.048 0.000 2.183 254 D HA 0.028 4.670 4.640 0.003 0.000 0.203 254 D C 2.058 178.383 176.300 0.042 0.000 0.969 254 D CA 1.429 55.452 54.000 0.038 0.000 0.842 254 D CB -0.115 40.696 40.800 0.018 0.000 0.957 254 D HN 0.531 nan 8.370 nan 0.000 0.484 255 A N 0.498 123.349 122.820 0.051 0.000 1.933 255 A HA -0.099 4.223 4.320 0.003 0.000 0.218 255 A C 2.274 179.916 177.584 0.097 0.000 1.175 255 A CA 0.790 52.857 52.037 0.049 0.000 0.628 255 A CB -0.705 18.345 19.000 0.083 0.000 0.814 255 A HN 0.222 nan 8.150 nan 0.000 0.444 256 L N -0.910 120.399 121.223 0.143 0.000 2.217 256 L HA -0.121 4.221 4.340 0.003 0.000 0.211 256 L C 2.458 179.477 176.870 0.248 0.000 1.107 256 L CA 1.188 56.153 54.840 0.210 0.000 0.783 256 L CB -0.135 42.027 42.059 0.172 0.000 0.919 256 L HN 0.348 nan 8.230 nan 0.000 0.442 257 K N -0.742 119.754 120.400 0.160 0.000 2.062 257 K HA -0.082 4.240 4.320 0.003 0.000 0.205 257 K C 2.152 178.831 176.600 0.131 0.000 1.051 257 K CA 0.743 57.123 56.287 0.155 0.000 0.941 257 K CB -0.028 32.521 32.500 0.081 0.000 0.719 257 K HN 0.211 nan 8.250 nan 0.000 0.440 258 R N 0.190 120.718 120.500 0.048 0.000 2.152 258 R HA -0.095 4.246 4.340 0.003 0.000 0.232 258 R C 1.811 178.072 176.300 -0.065 0.000 1.117 258 R CA 0.942 57.026 56.100 -0.026 0.000 0.981 258 R CB -0.192 30.056 30.300 -0.087 0.000 0.870 258 R HN 0.324 nan 8.270 nan 0.000 0.451 259 H N -0.890 118.171 119.070 -0.015 0.000 2.559 259 H HA -0.015 4.543 4.556 0.003 0.000 0.273 259 H C 0.709 175.884 175.328 -0.254 0.000 1.000 259 H CA 0.943 56.912 56.048 -0.132 0.000 1.195 259 H CB 0.291 29.936 29.762 -0.195 0.000 1.368 259 H HN 0.308 nan 8.280 nan 0.000 0.592 260 H N -1.400 117.734 119.070 0.107 0.000 2.785 260 H HA 0.153 4.710 4.556 0.003 0.000 0.268 260 H C 1.084 176.433 175.328 0.034 0.000 1.153 260 H CA 0.441 56.527 56.048 0.063 0.000 1.111 260 H CB 0.907 30.699 29.762 0.049 0.000 1.633 260 H HN 0.361 nan 8.280 nan 0.000 0.576 261 G N 1.942 110.805 108.800 0.104 0.000 2.341 261 G HA2 -0.272 3.690 3.960 0.003 0.000 0.292 261 G HA3 -0.272 3.690 3.960 0.003 0.000 0.292 261 G C 0.510 175.445 174.900 0.059 0.000 1.021 261 G CA 0.409 45.544 45.100 0.058 0.000 0.905 261 G HN 0.629 nan 8.290 nan 0.000 0.508 262 A N -0.694 122.167 122.820 0.069 0.000 2.407 262 A HA 0.851 5.173 4.320 0.003 0.000 0.248 262 A C 1.577 179.179 177.584 0.030 0.000 1.082 262 A CA 0.839 52.905 52.037 0.048 0.000 0.785 262 A CB 0.558 19.588 19.000 0.051 0.000 1.020 262 A HN 1.746 nan 8.150 nan 0.000 0.489 263 A N 1.162 123.996 122.820 0.022 0.000 1.821 263 A HA 0.008 4.329 4.320 0.003 0.000 0.215 263 A C 1.426 179.020 177.584 0.016 0.000 1.214 263 A CA 1.509 53.556 52.037 0.017 0.000 0.608 263 A CB -0.964 18.044 19.000 0.014 0.000 0.862 263 A HN 0.987 nan 8.150 nan 0.000 0.448 264 Q N 0.376 120.186 119.800 0.016 0.000 2.311 264 Q HA 0.396 4.737 4.340 0.003 0.000 0.272 264 Q C -0.353 175.658 176.000 0.020 0.000 1.012 264 Q CA -0.115 55.699 55.803 0.017 0.000 0.891 264 Q CB 0.673 29.422 28.738 0.018 0.000 1.201 264 Q HN 0.580 nan 8.270 nan 0.000 0.391 265 V N 0.980 120.905 119.914 0.019 0.000 3.096 265 V HA 0.436 4.558 4.120 0.003 0.000 0.319 265 V C 0.535 176.641 176.094 0.021 0.000 1.103 265 V CA -0.379 61.932 62.300 0.019 0.000 1.016 265 V CB 1.435 33.266 31.823 0.013 0.000 1.090 265 V HN 0.942 nan 8.190 nan 0.000 0.449 266 T N 1.259 115.824 114.554 0.019 0.000 2.814 266 T HA 0.025 4.376 4.350 0.003 0.000 0.254 266 T C 0.918 175.626 174.700 0.013 0.000 1.037 266 T CA 1.750 63.862 62.100 0.021 0.000 1.143 266 T CB -0.359 68.519 68.868 0.017 0.000 0.866 266 T HN 0.812 nan 8.240 nan 0.000 0.431 267 N N 1.810 120.507 118.700 -0.005 0.000 3.259 267 N HA 0.210 4.952 4.740 0.003 0.000 0.308 267 N C 1.010 176.518 175.510 -0.003 0.000 1.334 267 N CA -0.113 52.925 53.050 -0.020 0.000 1.202 267 N CB 0.020 38.473 38.487 -0.057 0.000 1.485 267 N HN 0.029 nan 8.380 nan 0.000 0.549 268 V N 0.463 120.388 119.914 0.019 0.000 2.418 268 V HA -0.323 3.799 4.120 0.003 0.000 0.258 268 V C 2.015 178.126 176.094 0.028 0.000 1.088 268 V CA 2.215 64.529 62.300 0.025 0.000 1.091 268 V CB -0.372 31.473 31.823 0.036 0.000 0.669 268 V HN 0.693 nan 8.190 nan 0.000 0.461 269 D N 0.347 120.771 120.400 0.041 0.000 2.354 269 D HA -0.031 4.611 4.640 0.003 0.000 0.209 269 D C 0.897 177.208 176.300 0.018 0.000 1.015 269 D CA 0.957 54.991 54.000 0.056 0.000 0.867 269 D CB 0.254 41.136 40.800 0.137 0.000 0.933 269 D HN 0.512 nan 8.370 nan 0.000 0.520 270 V N -1.191 118.713 119.914 -0.016 0.000 2.446 270 V HA 0.356 4.477 4.120 0.003 0.000 0.257 270 V C -2.261 173.816 176.094 -0.028 0.000 1.036 270 V CA -1.362 60.916 62.300 -0.037 0.000 1.196 270 V CB 0.780 32.555 31.823 -0.080 0.000 1.446 270 V HN -0.160 nan 8.190 nan 0.000 0.558 271 P HA 0.137 nan 4.420 nan 0.000 0.241 271 P C 1.645 178.936 177.300 -0.016 0.000 1.191 271 P CA 1.120 64.213 63.100 -0.013 0.000 0.771 271 P CB 0.404 32.101 31.700 -0.006 0.000 0.929 272 G N 0.966 109.755 108.800 -0.018 0.000 2.434 272 G HA2 -0.216 3.746 3.960 0.003 0.000 0.214 272 G HA3 -0.216 3.746 3.960 0.003 0.000 0.214 272 G C 1.323 176.209 174.900 -0.023 0.000 1.202 272 G CA 0.453 45.542 45.100 -0.018 0.000 0.788 272 G HN 0.234 nan 8.290 nan 0.000 0.539 273 L N 0.846 122.047 121.223 -0.035 0.000 2.079 273 L HA -0.011 4.331 4.340 0.003 0.000 0.210 273 L C 2.908 179.762 176.870 -0.026 0.000 1.081 273 L CA 1.291 56.105 54.840 -0.042 0.000 0.752 273 L CB -0.474 41.547 42.059 -0.063 0.000 0.896 273 L HN 0.087 nan 8.230 nan 0.000 0.433 274 V N -0.055 119.846 119.914 -0.022 0.000 2.237 274 V HA -0.324 3.798 4.120 0.003 0.000 0.245 274 V C 2.792 178.880 176.094 -0.010 0.000 1.046 274 V CA 1.767 64.061 62.300 -0.011 0.000 1.007 274 V CB -1.326 30.490 31.823 -0.013 0.000 0.638 274 V HN 0.609 nan 8.190 nan 0.000 0.445 275 A N -0.846 121.964 122.820 -0.017 0.000 1.917 275 A HA -0.316 4.005 4.320 0.003 0.000 0.219 275 A C 2.178 179.768 177.584 0.011 0.000 1.182 275 A CA 2.241 54.265 52.037 -0.021 0.000 0.633 275 A CB -0.602 18.388 19.000 -0.017 0.000 0.819 275 A HN 0.634 nan 8.150 nan 0.000 0.448 276 E N -0.881 119.335 120.200 0.026 0.000 2.418 276 E HA -0.031 4.320 4.350 0.003 0.000 0.197 276 E C 1.729 178.396 176.600 0.112 0.000 1.026 276 E CA 0.327 56.771 56.400 0.074 0.000 0.862 276 E CB -0.128 29.581 29.700 0.015 0.000 0.799 276 E HN 0.674 nan 8.360 nan 0.000 0.518 277 L N -0.205 121.064 121.223 0.076 0.000 2.095 277 L HA -0.032 4.309 4.340 0.003 0.000 0.204 277 L C 2.405 179.358 176.870 0.138 0.000 1.080 277 L CA 0.809 55.722 54.840 0.121 0.000 0.759 277 L CB -0.189 41.934 42.059 0.107 0.000 0.914 277 L HN 0.078 nan 8.230 nan 0.000 0.439 278 A N -0.294 122.553 122.820 0.046 0.000 2.125 278 A HA -0.212 4.109 4.320 0.003 0.000 0.219 278 A C 1.942 179.546 177.584 0.034 0.000 1.156 278 A CA 1.969 53.962 52.037 -0.072 0.000 0.671 278 A CB -0.578 18.220 19.000 -0.336 0.000 0.794 278 A HN 0.450 nan 8.150 nan 0.000 0.459 279 N N -1.342 117.412 118.700 0.089 0.000 2.368 279 N HA -0.017 4.725 4.740 0.003 0.000 0.178 279 N C 0.962 176.475 175.510 0.005 0.000 1.021 279 N CA 0.970 54.051 53.050 0.053 0.000 0.875 279 N CB -0.079 38.456 38.487 0.079 0.000 1.020 279 N HN 0.549 nan 8.380 nan 0.000 0.433 280 H N -1.273 117.841 119.070 0.072 0.000 2.520 280 H HA 0.446 5.004 4.556 0.002 0.000 0.284 280 H C -0.926 174.460 175.328 0.098 0.000 1.037 280 H CA -0.002 56.090 56.048 0.074 0.000 1.168 280 H CB 0.321 30.122 29.762 0.066 0.000 1.497 280 H HN 0.038 nan 8.280 nan 0.000 0.547 281 L N 0.333 121.680 121.223 0.206 0.000 2.431 281 L HA 0.341 4.682 4.340 0.003 0.000 0.266 281 L C -0.103 176.828 176.870 0.102 0.000 0.978 281 L CA -0.702 54.231 54.840 0.154 0.000 0.822 281 L CB 2.164 44.332 42.059 0.182 0.000 1.310 281 L HN 0.011 nan 8.230 nan 0.000 0.409 282 S N 1.638 117.342 115.700 0.007 0.000 2.593 282 S HA 0.293 4.765 4.470 0.003 0.000 0.269 282 S C -2.008 172.503 174.600 -0.148 0.000 1.334 282 S CA -1.003 57.136 58.200 -0.100 0.000 1.015 282 S CB 0.505 63.649 63.200 -0.093 0.000 0.912 282 S HN 0.448 nan 8.310 nan 0.000 0.541 283 P HA -0.197 nan 4.420 nan 0.000 0.215 283 P C 2.043 179.269 177.300 -0.123 0.000 1.157 283 P CA 1.882 64.829 63.100 -0.255 0.000 0.874 283 P CB -0.223 31.267 31.700 -0.350 0.000 0.790 284 S N -0.307 115.317 115.700 -0.126 0.000 2.374 284 S HA -0.244 4.228 4.470 0.003 0.000 0.227 284 S C 1.993 176.527 174.600 -0.110 0.000 1.037 284 S CA 1.420 59.556 58.200 -0.106 0.000 1.024 284 S CB -0.904 62.234 63.200 -0.103 0.000 0.861 284 S HN 0.107 nan 8.310 nan 0.000 0.456 285 R N 0.153 120.597 120.500 -0.093 0.000 2.173 285 R HA 0.355 4.697 4.340 0.003 0.000 0.208 285 R C 2.443 178.708 176.300 -0.058 0.000 1.035 285 R CA 0.615 56.658 56.100 -0.095 0.000 1.004 285 R CB -0.408 29.854 30.300 -0.065 0.000 0.917 285 R HN 0.384 nan 8.270 nan 0.000 0.462 286 L N 0.989 122.204 121.223 -0.014 0.000 2.042 286 L HA -0.271 4.071 4.340 0.003 0.000 0.210 286 L C 2.735 179.615 176.870 0.017 0.000 1.076 286 L CA 1.676 56.540 54.840 0.040 0.000 0.749 286 L CB -0.276 41.837 42.059 0.090 0.000 0.893 286 L HN 0.300 nan 8.230 nan 0.000 0.432 287 Q N -0.599 119.190 119.800 -0.018 0.000 2.096 287 Q HA -0.138 4.204 4.340 0.003 0.000 0.197 287 Q C 2.262 178.223 176.000 -0.065 0.000 0.964 287 Q CA 1.241 57.030 55.803 -0.023 0.000 0.838 287 Q CB -0.023 28.697 28.738 -0.029 0.000 0.906 287 Q HN 0.453 nan 8.270 nan 0.000 0.444 288 A N 1.339 124.079 122.820 -0.133 0.000 1.892 288 A HA -0.210 4.112 4.320 0.003 0.000 0.218 288 A C 2.028 179.526 177.584 -0.142 0.000 1.188 288 A CA 1.669 53.569 52.037 -0.227 0.000 0.631 288 A CB -0.877 17.861 19.000 -0.436 0.000 0.822 288 A HN 0.533 nan 8.150 nan 0.000 0.447 289 I N -0.875 119.650 120.570 -0.075 0.000 2.286 289 I HA -0.207 3.964 4.170 0.003 0.000 0.248 289 I C 2.414 178.562 176.117 0.052 0.000 1.115 289 I CA 1.075 62.385 61.300 0.016 0.000 1.392 289 I CB -0.399 37.582 38.000 -0.032 0.000 1.065 289 I HN 0.376 nan 8.210 nan 0.000 0.418 290 L N 1.564 122.812 121.223 0.041 0.000 2.042 290 L HA -0.088 4.253 4.340 0.003 0.000 0.210 290 L C 2.346 179.247 176.870 0.052 0.000 1.076 290 L CA 2.180 57.055 54.840 0.058 0.000 0.749 290 L CB -1.380 40.708 42.059 0.048 0.000 0.893 290 L HN 0.176 nan 8.230 nan 0.000 0.432 291 G N -0.948 107.863 108.800 0.018 0.000 2.514 291 G HA2 -0.307 3.654 3.960 0.003 0.000 0.217 291 G HA3 -0.307 3.654 3.960 0.003 0.000 0.217 291 G C 1.381 176.323 174.900 0.070 0.000 1.198 291 G CA 0.930 46.036 45.100 0.010 0.000 0.780 291 G HN 0.443 nan 8.290 nan 0.000 0.565 292 D N -0.213 120.248 120.400 0.101 0.000 2.224 292 D HA -0.024 4.617 4.640 0.003 0.000 0.205 292 D C 2.729 179.119 176.300 0.150 0.000 0.965 292 D CA 0.345 54.446 54.000 0.169 0.000 0.852 292 D CB 0.050 40.978 40.800 0.213 0.000 0.947 292 D HN 0.168 nan 8.370 nan 0.000 0.494 293 V N 0.463 120.451 119.914 0.123 0.000 2.427 293 V HA -0.239 3.883 4.120 0.003 0.000 0.248 293 V C 2.578 178.734 176.094 0.103 0.000 1.051 293 V CA 1.157 63.524 62.300 0.112 0.000 1.048 293 V CB -0.183 31.711 31.823 0.119 0.000 0.666 293 V HN 0.300 nan 8.190 nan 0.000 0.456 294 C N -1.185 118.183 119.300 0.114 0.000 2.466 294 C HA -0.148 4.314 4.460 0.003 0.000 0.278 294 C C 2.636 177.706 174.990 0.132 0.000 1.288 294 C CA 1.116 60.202 59.018 0.113 0.000 1.722 294 C CB -1.323 26.481 27.740 0.107 0.000 2.017 294 C HN 0.682 nan 8.230 nan 0.000 0.488 295 H N 0.553 119.644 119.070 0.035 0.000 2.352 295 H HA -0.137 4.421 4.556 0.003 0.000 0.299 295 H C 1.981 177.327 175.328 0.030 0.000 1.097 295 H CA 1.569 57.634 56.048 0.028 0.000 1.311 295 H CB 0.061 29.837 29.762 0.025 0.000 1.377 295 H HN 0.246 nan 8.280 nan 0.000 0.504 296 I N 1.177 121.705 120.570 -0.071 0.000 2.286 296 I HA -0.232 3.940 4.170 0.003 0.000 0.248 296 I C 2.757 178.834 176.117 -0.067 0.000 1.115 296 I CA 1.040 62.271 61.300 -0.114 0.000 1.392 296 I CB -1.238 36.746 38.000 -0.028 0.000 1.065 296 I HN 0.303 nan 8.210 nan 0.000 0.418 297 R N 0.757 121.250 120.500 -0.011 0.000 2.083 297 R HA -0.252 4.090 4.340 0.003 0.000 0.237 297 R C 2.236 178.524 176.300 -0.019 0.000 1.137 297 R CA 1.912 58.008 56.100 -0.006 0.000 0.951 297 R CB -0.097 30.218 30.300 0.025 0.000 0.851 297 R HN 0.217 nan 8.270 nan 0.000 0.434 298 E N 0.866 121.060 120.200 -0.010 0.000 2.021 298 E HA -0.246 4.106 4.350 0.003 0.000 0.200 298 E C 1.958 178.536 176.600 -0.038 0.000 1.015 298 E CA 2.120 58.516 56.400 -0.007 0.000 0.824 298 E CB -0.236 29.486 29.700 0.037 0.000 0.762 298 E HN 0.427 nan 8.360 nan 0.000 0.454 299 Q N -0.339 119.408 119.800 -0.090 0.000 2.197 299 Q HA -0.160 4.181 4.340 0.003 0.000 0.207 299 Q C 2.337 178.301 176.000 -0.060 0.000 0.984 299 Q CA 1.368 57.115 55.803 -0.093 0.000 0.869 299 Q CB -0.225 28.415 28.738 -0.163 0.000 0.906 299 Q HN 0.357 nan 8.270 nan 0.000 0.426 300 L N -0.469 120.721 121.223 -0.055 0.000 2.291 300 L HA -0.082 4.259 4.340 0.003 0.000 0.214 300 L C 2.030 178.881 176.870 -0.032 0.000 1.120 300 L CA 0.749 55.565 54.840 -0.040 0.000 0.799 300 L CB -0.025 42.013 42.059 -0.036 0.000 0.925 300 L HN 0.387 nan 8.230 nan 0.000 0.446 301 M N -2.073 117.509 119.600 -0.029 0.000 2.567 301 M HA -0.027 4.455 4.480 0.003 0.000 0.261 301 M C 2.264 178.553 176.300 -0.019 0.000 1.180 301 M CA 0.837 56.123 55.300 -0.023 0.000 1.143 301 M CB 0.315 32.902 32.600 -0.023 0.000 1.319 301 M HN 0.214 nan 8.290 nan 0.000 0.490 302 S N -0.391 115.298 115.700 -0.019 0.000 2.468 302 S HA 0.122 4.593 4.470 0.003 0.000 0.226 302 S C 0.719 175.312 174.600 -0.012 0.000 1.051 302 S CA -0.260 57.933 58.200 -0.012 0.000 0.943 302 S CB -0.230 62.966 63.200 -0.006 0.000 0.810 302 S HN 0.138 nan 8.310 nan 0.000 0.509 303 V N 4.559 124.462 119.914 -0.018 0.000 2.405 303 V HA 0.290 4.411 4.120 0.003 0.000 0.264 303 V C 0.598 176.683 176.094 -0.015 0.000 1.048 303 V CA -0.115 62.176 62.300 -0.016 0.000 0.966 303 V CB 0.115 31.925 31.823 -0.020 0.000 1.015 303 V HN 0.672 nan 8.190 nan 0.000 0.477 304 T N 2.023 116.570 114.554 -0.011 0.000 2.817 304 T HA 0.448 4.800 4.350 0.003 0.000 0.295 304 T C 1.251 175.944 174.700 -0.012 0.000 0.958 304 T CA 0.342 62.436 62.100 -0.011 0.000 1.157 304 T CB 0.841 69.704 68.868 -0.009 0.000 0.898 304 T HN 1.581 nan 8.240 nan 0.000 0.536 305 G N 2.924 111.716 108.800 -0.013 0.000 2.175 305 G HA2 -0.252 3.709 3.960 0.003 0.000 0.244 305 G HA3 -0.252 3.709 3.960 0.003 0.000 0.244 305 G C 0.114 175.006 174.900 -0.014 0.000 0.982 305 G CA -0.088 45.004 45.100 -0.013 0.000 0.641 305 G HN 1.076 nan 8.290 nan 0.000 0.527 306 I N 1.173 121.733 120.570 -0.016 0.000 2.813 306 I HA 0.258 4.429 4.170 0.003 0.000 0.287 306 I C 0.475 176.582 176.117 -0.017 0.000 1.196 306 I CA -0.513 60.777 61.300 -0.017 0.000 1.421 306 I CB 0.460 38.448 38.000 -0.021 0.000 1.365 306 I HN 0.187 nan 8.210 nan 0.000 0.591 307 N N 6.840 125.532 118.700 -0.014 0.000 2.411 307 N HA 0.088 4.830 4.740 0.003 0.000 0.259 307 N C 0.633 176.136 175.510 -0.011 0.000 1.103 307 N CA 0.140 53.183 53.050 -0.012 0.000 0.954 307 N CB 0.908 39.390 38.487 -0.008 0.000 1.085 307 N HN 0.713 nan 8.380 nan 0.000 0.485 308 R N 3.256 123.748 120.500 -0.013 0.000 2.064 308 R HA -0.111 4.231 4.340 0.003 0.000 0.228 308 R C 1.445 177.744 176.300 -0.002 0.000 1.144 308 R CA 1.333 57.426 56.100 -0.012 0.000 0.932 308 R CB -0.255 30.035 30.300 -0.017 0.000 0.833 308 R HN 0.746 nan 8.270 nan 0.000 0.429 309 E N 0.279 120.478 120.200 -0.001 0.000 2.086 309 E HA -0.280 4.071 4.350 0.003 0.000 0.205 309 E C 2.015 178.629 176.600 0.025 0.000 1.027 309 E CA 1.976 58.383 56.400 0.011 0.000 0.830 309 E CB -0.187 29.519 29.700 0.010 0.000 0.751 309 E HN 0.267 nan 8.360 nan 0.000 0.456 310 L N 0.527 121.760 121.223 0.017 0.000 2.017 310 L HA -0.160 4.181 4.340 0.003 0.000 0.208 310 L C 2.311 179.193 176.870 0.019 0.000 1.073 310 L CA 1.451 56.303 54.840 0.020 0.000 0.745 310 L CB -0.595 41.469 42.059 0.009 0.000 0.894 310 L HN 0.190 nan 8.230 nan 0.000 0.432 311 L N -0.672 120.556 121.223 0.008 0.000 2.027 311 L HA -0.126 4.216 4.340 0.003 0.000 0.206 311 L C 2.374 179.253 176.870 0.015 0.000 1.074 311 L CA 1.744 56.585 54.840 0.002 0.000 0.745 311 L CB -0.481 41.569 42.059 -0.015 0.000 0.898 311 L HN 0.252 nan 8.230 nan 0.000 0.433 312 I N -1.462 119.120 120.570 0.021 0.000 2.226 312 I HA -0.330 3.842 4.170 0.003 0.000 0.245 312 I C 2.247 178.405 176.117 0.067 0.000 1.100 312 I CA 1.540 62.863 61.300 0.038 0.000 1.374 312 I CB -0.551 37.466 38.000 0.028 0.000 1.057 312 I HN 0.247 nan 8.210 nan 0.000 0.413 313 T N -0.047 114.556 114.554 0.081 0.000 2.635 313 T HA -0.281 4.071 4.350 0.003 0.000 0.267 313 T C 1.635 176.398 174.700 0.106 0.000 1.040 313 T CA 2.043 64.230 62.100 0.145 0.000 1.156 313 T CB -0.412 68.558 68.868 0.169 0.000 0.863 313 T HN 0.407 nan 8.240 nan 0.000 0.430 314 D N 0.861 121.291 120.400 0.051 0.000 2.126 314 D HA -0.124 4.517 4.640 0.003 0.000 0.190 314 D C 2.100 178.406 176.300 0.010 0.000 1.001 314 D CA 1.027 55.036 54.000 0.015 0.000 0.841 314 D CB -0.569 40.231 40.800 0.001 0.000 0.949 314 D HN 0.239 nan 8.370 nan 0.000 0.446 315 L N 0.276 121.516 121.223 0.028 0.000 2.013 315 L HA -0.164 4.177 4.340 0.003 0.000 0.212 315 L C 2.424 179.313 176.870 0.033 0.000 1.073 315 L CA 1.632 56.489 54.840 0.029 0.000 0.753 315 L CB -0.602 41.491 42.059 0.056 0.000 0.890 315 L HN 0.194 nan 8.230 nan 0.000 0.432 316 L N -1.473 119.809 121.223 0.100 0.000 2.056 316 L HA -0.212 4.129 4.340 0.003 0.000 0.207 316 L C 2.532 179.473 176.870 0.118 0.000 1.078 316 L CA 1.136 56.076 54.840 0.168 0.000 0.749 316 L CB -0.590 41.622 42.059 0.254 0.000 0.901 316 L HN 0.327 nan 8.230 nan 0.000 0.433 317 L N -0.343 120.931 121.223 0.084 0.000 2.083 317 L HA -0.208 4.134 4.340 0.003 0.000 0.209 317 L C 2.762 179.577 176.870 -0.092 0.000 1.083 317 L CA 1.251 56.091 54.840 -0.000 0.000 0.752 317 L CB -0.575 41.456 42.059 -0.048 0.000 0.899 317 L HN 0.331 nan 8.230 nan 0.000 0.433 318 R N 0.623 121.034 120.500 -0.149 0.000 2.115 318 R HA -0.083 4.259 4.340 0.003 0.000 0.226 318 R C 2.240 178.201 176.300 -0.565 0.000 1.100 318 R CA 0.855 56.766 56.100 -0.315 0.000 0.980 318 R CB -0.005 30.129 30.300 -0.276 0.000 0.875 318 R HN 0.284 nan 8.270 nan 0.000 0.445 319 I N 0.865 121.202 120.570 -0.388 0.000 2.202 319 I HA -0.228 3.944 4.170 0.003 0.000 0.242 319 I C 1.909 177.798 176.117 -0.380 0.000 1.091 319 I CA 1.416 62.467 61.300 -0.416 0.000 1.368 319 I CB -0.263 37.508 38.000 -0.383 0.000 1.058 319 I HN 0.278 nan 8.210 nan 0.000 0.410 320 E N -0.331 119.718 120.200 -0.252 0.000 2.219 320 E HA -0.300 4.051 4.350 0.003 0.000 0.198 320 E C 2.002 178.558 176.600 -0.073 0.000 0.998 320 E CA 1.091 57.410 56.400 -0.135 0.000 0.818 320 E CB -0.198 29.506 29.700 0.007 0.000 0.741 320 E HN 0.573 nan 8.360 nan 0.000 0.477 321 H N -0.684 118.249 119.070 -0.229 0.000 2.317 321 H HA -0.106 4.451 4.556 0.002 0.000 0.304 321 H C 1.661 176.943 175.328 -0.076 0.000 1.067 321 H CA 1.125 57.073 56.048 -0.166 0.000 1.352 321 H CB 0.122 29.754 29.762 -0.218 0.000 1.398 321 H HN 0.172 nan 8.280 nan 0.000 0.510 322 Y N 1.273 121.521 120.300 -0.087 0.000 2.228 322 Y HA -0.244 4.308 4.550 0.003 0.000 0.285 322 Y C 2.864 178.661 175.900 -0.172 0.000 1.178 322 Y CA 0.622 58.633 58.100 -0.148 0.000 1.202 322 Y CB -0.842 37.538 38.460 -0.133 0.000 0.974 322 Y HN 0.240 nan 8.280 nan 0.000 0.527 323 L N -0.462 120.748 121.223 -0.022 0.000 2.131 323 L HA -0.194 4.148 4.340 0.003 0.000 0.210 323 L C 1.172 178.016 176.870 -0.044 0.000 1.092 323 L CA 0.930 55.743 54.840 -0.046 0.000 0.759 323 L CB -0.678 41.341 42.059 -0.066 0.000 0.903 323 L HN 0.247 nan 8.230 nan 0.000 0.435 324 Q N 0.615 120.364 119.800 -0.085 0.000 2.414 324 Q HA 0.073 4.414 4.340 0.003 0.000 0.288 324 Q C -1.941 174.007 176.000 -0.086 0.000 1.086 324 Q CA -1.056 54.687 55.803 -0.099 0.000 0.943 324 Q CB -0.201 28.424 28.738 -0.188 0.000 1.282 324 Q HN 0.107 nan 8.270 nan 0.000 0.438 325 P HA 0.115 nan 4.420 nan 0.000 0.274 325 P C 0.459 177.722 177.300 -0.061 0.000 1.237 325 P CA 0.265 63.334 63.100 -0.051 0.000 0.793 325 P CB 0.451 32.130 31.700 -0.036 0.000 0.977 326 G N -0.226 108.543 108.800 -0.051 0.000 2.205 326 G HA2 -0.241 3.721 3.960 0.003 0.000 0.269 326 G HA3 -0.241 3.721 3.960 0.003 0.000 0.269 326 G C 0.183 175.055 174.900 -0.047 0.000 0.977 326 G CA 0.223 45.297 45.100 -0.044 0.000 0.652 326 G HN 0.535 nan 8.290 nan 0.000 0.539 327 V N 0.540 120.411 119.914 -0.071 0.000 2.775 327 V HA 0.359 4.481 4.120 0.003 0.000 0.299 327 V C 1.280 177.368 176.094 -0.011 0.000 1.062 327 V CA -0.445 61.821 62.300 -0.056 0.000 1.063 327 V CB 1.806 33.549 31.823 -0.132 0.000 0.994 327 V HN 0.183 nan 8.190 nan 0.000 0.483 328 V N 6.413 126.345 119.914 0.029 0.000 2.439 328 V HA 0.179 4.300 4.120 0.003 0.000 0.271 328 V C 0.199 176.296 176.094 0.005 0.000 1.040 328 V CA 0.085 62.396 62.300 0.018 0.000 1.002 328 V CB 0.602 32.446 31.823 0.036 0.000 1.000 328 V HN 0.525 nan 8.190 nan 0.000 0.477 329 L N 7.516 128.681 121.223 -0.095 0.000 2.325 329 L HA 0.469 4.811 4.340 0.003 0.000 0.279 329 L C -1.873 174.888 176.870 -0.182 0.000 1.054 329 L CA -1.879 52.811 54.840 -0.251 0.000 0.804 329 L CB 0.901 42.776 42.059 -0.307 0.000 1.200 329 L HN 0.444 nan 8.230 nan 0.000 0.436 330 P HA 0.051 nan 4.420 nan 0.000 0.266 330 P C -1.075 176.114 177.300 -0.184 0.000 1.186 330 P CA -0.033 62.973 63.100 -0.157 0.000 0.767 330 P CB 0.545 32.146 31.700 -0.164 0.000 0.820 331 V N 4.217 123.998 119.914 -0.223 0.000 2.577 331 V HA 0.220 4.342 4.120 0.003 0.000 0.294 331 V C -2.222 173.655 176.094 -0.362 0.000 1.052 331 V CA -1.518 60.653 62.300 -0.215 0.000 0.891 331 V CB 1.550 33.305 31.823 -0.115 0.000 1.017 331 V HN 0.544 nan 8.190 nan 0.000 0.436 332 P HA 0.037 nan 4.420 nan 0.000 0.267 332 P C -0.750 176.427 177.300 -0.205 0.000 1.175 332 P CA 0.448 63.371 63.100 -0.296 0.000 0.763 332 P CB 0.180 31.791 31.700 -0.149 0.000 0.795 333 H N 2.483 121.516 119.070 -0.062 0.000 2.495 333 H HA 0.619 5.176 4.556 0.003 0.000 0.348 333 H C 0.661 175.969 175.328 -0.034 0.000 1.113 333 H CA -0.382 55.639 56.048 -0.046 0.000 1.195 333 H CB 0.750 30.483 29.762 -0.049 0.000 1.521 333 H HN 0.362 nan 8.280 nan 0.000 0.509 334 L N 0.000 121.294 121.223 0.119 0.000 2.949 334 L HA 0.000 4.342 4.340 0.003 0.000 0.249 334 L CA 0.000 54.867 54.840 0.045 0.000 0.813 334 L CB 0.000 42.079 42.059 0.034 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502