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 1vhd_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLWEFYXPTD VFFGEKILEK RGNIIDLLGK RALVVTGKSS SKKNGSLDDL DATA SEQUENCE KKLLDETEIS YEIFDEVEEN PSFDNVXKAV ERYRNDSFDF VVGLGGGSPX DATA SEQUENCE DFAKAVAVLL KEKDLSVEDL YDREKVKHWL PVVEIPTTAG TGSEVTPYSI DATA SEQUENCE LTDPEGNKRG CTLXFPVYAF LDPRYTYSXS DELTLSTGVD ALSHAVEGYL DATA SEQUENCE SRKSTPPSDA LAIEAXKIIH RNLPKAIEGN REARKKXFVA SCLAGXVIAQ DATA SEQUENCE TGTTLAHALG YPLTTEKGIK HGKATGXVLP FVXEVXKEEI PEKVDTVNHI DATA SEQUENCE FGGSLLKFLK ELGLYEKVAV SSEELEKWVE KGSRAKHLKN TPGTFTPEKI DATA SEQUENCE RNIYREALGV E 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.635 174.600 0.059 0.000 1.055 0 S CA 0.000 58.252 58.200 0.086 0.000 1.107 0 S CB 0.000 63.295 63.200 0.158 0.000 0.593 1 L N 2.540 123.826 121.223 0.104 0.000 2.639 1 L HA 0.684 5.028 4.340 0.007 0.000 0.264 1 L C -2.011 174.959 176.870 0.168 0.000 0.948 1 L CA -0.172 54.691 54.840 0.037 0.000 0.912 1 L CB 0.897 42.967 42.059 0.018 0.000 1.294 1 L HN 0.922 nan 8.230 nan 0.000 0.412 2 W N 3.632 124.951 121.300 0.031 0.000 3.062 2 W HA 0.694 5.351 4.660 -0.005 0.000 0.336 2 W C -1.807 174.748 176.519 0.060 0.000 1.224 2 W CA -0.725 56.647 57.345 0.046 0.000 1.159 2 W CB 1.645 31.138 29.460 0.056 0.000 1.454 2 W HN 0.632 nan 8.180 nan 0.000 0.569 3 E N 1.139 121.630 120.200 0.485 0.000 2.314 3 E HA 0.562 4.917 4.350 0.007 0.000 0.272 3 E C -2.405 174.505 176.600 0.517 0.000 0.884 3 E CA -0.767 55.847 56.400 0.356 0.000 0.753 3 E CB 3.144 32.941 29.700 0.162 0.000 1.213 3 E HN 0.361 nan 8.360 nan 0.000 0.432 4 F N 5.016 125.181 119.950 0.358 0.000 2.493 4 F HA 0.573 5.106 4.527 0.011 0.000 0.329 4 F C -1.888 174.061 175.800 0.249 0.000 1.126 4 F CA -0.326 57.847 58.000 0.288 0.000 0.937 4 F CB 1.135 40.315 39.000 0.300 0.000 1.146 4 F HN 0.564 nan 8.300 nan 0.000 0.442 8 T N 2.263 116.561 114.554 -0.427 0.000 2.928 8 T HA 0.154 4.508 4.350 0.007 0.000 0.305 8 T C -0.129 174.438 174.700 -0.221 0.000 1.035 8 T CA 0.553 62.511 62.100 -0.237 0.000 1.145 8 T CB 0.882 69.671 68.868 -0.132 0.000 0.963 8 T HN 0.057 nan 8.240 nan 0.000 0.545 9 D N 3.179 123.469 120.400 -0.182 0.000 2.347 9 D HA 0.268 4.912 4.640 0.007 0.000 0.235 9 D C -0.624 175.406 176.300 -0.450 0.000 1.149 9 D CA -0.400 53.451 54.000 -0.249 0.000 0.850 9 D CB 0.612 41.418 40.800 0.010 0.000 1.061 9 D HN 0.144 nan 8.370 nan 0.000 0.487 10 V N 4.982 124.559 119.914 -0.561 0.000 2.394 10 V HA 0.434 4.558 4.120 0.007 0.000 0.282 10 V C -0.178 175.508 176.094 -0.679 0.000 1.031 10 V CA -0.611 61.399 62.300 -0.484 0.000 0.881 10 V CB 0.775 32.453 31.823 -0.241 0.000 0.982 10 V HN 0.320 nan 8.190 nan 0.000 0.451 11 F N 4.978 124.859 119.950 -0.114 0.000 2.493 11 F HA 0.634 5.166 4.527 0.009 0.000 0.329 11 F C -0.555 175.305 175.800 0.099 0.000 1.126 11 F CA -0.576 57.425 58.000 0.002 0.000 0.937 11 F CB 1.759 40.767 39.000 0.013 0.000 1.146 11 F HN 0.408 nan 8.300 nan 0.000 0.442 12 F N 2.054 122.080 119.950 0.127 0.000 2.529 12 F HA 0.870 5.403 4.527 0.009 0.000 0.320 12 F C -0.194 175.659 175.800 0.088 0.000 1.118 12 F CA -0.675 57.366 58.000 0.068 0.000 0.915 12 F CB 1.830 40.820 39.000 -0.017 0.000 1.161 12 F HN 0.640 nan 8.300 nan 0.000 0.445 13 G N 4.213 112.959 108.800 -0.091 0.000 2.347 13 G HA2 0.156 4.120 3.960 0.007 0.000 0.303 13 G HA3 0.156 4.120 3.960 0.007 0.000 0.303 13 G C -1.853 172.980 174.900 -0.111 0.000 1.481 13 G CA -1.157 43.970 45.100 0.045 0.000 0.914 13 G HN 0.623 nan 8.290 nan 0.000 0.638 14 E N 0.755 120.925 120.200 -0.049 0.000 2.384 14 E HA 0.299 4.653 4.350 0.007 0.000 0.266 14 E C 0.022 176.573 176.600 -0.083 0.000 1.012 14 E CA 0.151 56.492 56.400 -0.099 0.000 0.901 14 E CB 0.491 30.176 29.700 -0.025 0.000 0.967 14 E HN 0.544 nan 8.360 nan 0.000 0.435 15 K N 1.546 121.869 120.400 -0.128 0.000 3.071 15 K HA -0.243 4.081 4.320 0.007 0.000 0.265 15 K C 0.629 177.187 176.600 -0.070 0.000 1.060 15 K CA -0.045 56.191 56.287 -0.084 0.000 0.767 15 K CB -1.063 31.411 32.500 -0.043 0.000 1.241 15 K HN 0.492 nan 8.250 nan 0.000 0.486 16 I N 0.527 121.050 120.570 -0.079 0.000 2.394 16 I HA -0.192 3.982 4.170 0.007 0.000 0.251 16 I C 1.775 177.848 176.117 -0.073 0.000 1.136 16 I CA 1.279 62.572 61.300 -0.011 0.000 1.425 16 I CB 0.055 38.100 38.000 0.074 0.000 1.079 16 I HN 0.355 nan 8.210 nan 0.000 0.425 17 L N -0.047 121.096 121.223 -0.133 0.000 2.093 17 L HA -0.191 4.153 4.340 0.007 0.000 0.208 17 L C 2.466 179.200 176.870 -0.227 0.000 1.085 17 L CA 1.716 56.384 54.840 -0.287 0.000 0.755 17 L CB -0.790 41.146 42.059 -0.205 0.000 0.904 17 L HN 0.379 nan 8.230 nan 0.000 0.435 18 E N 0.958 121.080 120.200 -0.131 0.000 2.072 18 E HA -0.229 4.125 4.350 0.007 0.000 0.191 18 E C 2.027 178.564 176.600 -0.104 0.000 0.985 18 E CA 1.240 57.578 56.400 -0.102 0.000 0.801 18 E CB 0.138 29.801 29.700 -0.061 0.000 0.750 18 E HN 0.425 nan 8.360 nan 0.000 0.452 19 K N -0.797 119.548 120.400 -0.091 0.000 2.243 19 K HA 0.057 4.381 4.320 0.007 0.000 0.201 19 K C 1.718 178.248 176.600 -0.118 0.000 1.051 19 K CA 0.533 56.775 56.287 -0.075 0.000 0.970 19 K CB 0.372 32.855 32.500 -0.030 0.000 0.755 19 K HN -0.018 nan 8.250 nan 0.000 0.465 20 R N -1.088 119.302 120.500 -0.183 0.000 2.544 20 R HA 0.125 4.469 4.340 0.007 0.000 0.303 20 R C 1.757 177.826 176.300 -0.384 0.000 0.939 20 R CA 0.296 56.202 56.100 -0.322 0.000 1.102 20 R CB 0.413 30.406 30.300 -0.512 0.000 1.440 20 R HN 0.209 nan 8.270 nan 0.000 0.532 21 G N 1.772 110.301 108.800 -0.451 0.000 2.448 21 G HA2 -0.261 3.703 3.960 0.007 0.000 0.219 21 G HA3 -0.261 3.703 3.960 0.007 0.000 0.219 21 G C 1.136 175.788 174.900 -0.413 0.000 1.127 21 G CA 0.489 45.169 45.100 -0.700 0.000 0.766 21 G HN 0.215 nan 8.290 nan 0.000 0.552 22 N N 0.341 118.878 118.700 -0.271 0.000 2.430 22 N HA -0.081 4.664 4.740 0.007 0.000 0.186 22 N C 1.870 177.276 175.510 -0.174 0.000 1.032 22 N CA 0.367 53.310 53.050 -0.178 0.000 0.893 22 N CB -0.228 38.183 38.487 -0.126 0.000 0.957 22 N HN 0.455 nan 8.380 nan 0.000 0.442 23 I N 1.311 121.732 120.570 -0.249 0.000 2.700 23 I HA -0.178 3.996 4.170 0.007 0.000 0.261 23 I C 1.661 177.624 176.117 -0.256 0.000 1.219 23 I CA 0.679 61.815 61.300 -0.273 0.000 1.463 23 I CB -0.030 37.697 38.000 -0.454 0.000 1.092 23 I HN 0.109 nan 8.210 nan 0.000 0.452 24 I N -0.683 119.754 120.570 -0.221 0.000 2.916 24 I HA -0.194 3.980 4.170 0.007 0.000 0.267 24 I C 1.788 177.819 176.117 -0.142 0.000 1.263 24 I CA 1.336 62.541 61.300 -0.158 0.000 1.471 24 I CB -0.831 37.106 38.000 -0.105 0.000 1.089 24 I HN 0.230 nan 8.210 nan 0.000 0.468 25 D N 1.985 122.352 120.400 -0.056 0.000 2.350 25 D HA -0.194 4.450 4.640 0.007 0.000 0.216 25 D C 1.843 178.152 176.300 0.016 0.000 0.968 25 D CA 1.051 55.058 54.000 0.011 0.000 0.894 25 D CB -0.577 40.235 40.800 0.020 0.000 0.909 25 D HN 0.526 nan 8.370 nan 0.000 0.520 26 L N -0.449 120.777 121.223 0.006 0.000 2.478 26 L HA 0.077 4.421 4.340 0.007 0.000 0.223 26 L C 2.156 179.043 176.870 0.028 0.000 1.140 26 L CA 0.302 55.168 54.840 0.042 0.000 0.842 26 L CB -0.133 41.982 42.059 0.094 0.000 0.953 26 L HN 0.082 nan 8.230 nan 0.000 0.452 27 L N -0.985 120.201 121.223 -0.062 0.000 2.477 27 L HA 0.277 4.622 4.340 0.007 0.000 0.220 27 L C 1.002 177.930 176.870 0.096 0.000 1.106 27 L CA 0.338 55.107 54.840 -0.120 0.000 0.851 27 L CB -0.105 41.590 42.059 -0.607 0.000 0.994 27 L HN 0.351 nan 8.230 nan 0.000 0.462 28 G N -0.382 108.527 108.800 0.181 0.000 2.362 28 G HA2 -0.018 3.947 3.960 0.007 0.000 0.288 28 G HA3 -0.018 3.947 3.960 0.007 0.000 0.288 28 G C -0.243 174.854 174.900 0.328 0.000 1.305 28 G CA -0.001 45.275 45.100 0.294 0.000 0.910 28 G HN -0.204 nan 8.290 nan 0.000 0.518 29 K N -1.285 119.262 120.400 0.246 0.000 2.373 29 K HA 0.553 4.877 4.320 0.007 0.000 0.200 29 K C 0.678 177.370 176.600 0.154 0.000 1.054 29 K CA 0.630 57.026 56.287 0.183 0.000 1.065 29 K CB 1.110 33.675 32.500 0.108 0.000 0.886 29 K HN 0.807 nan 8.250 nan 0.000 0.546 30 R N 0.161 120.745 120.500 0.139 0.000 2.564 30 R HA 0.671 5.015 4.340 0.007 0.000 0.284 30 R C -1.739 174.551 176.300 -0.016 0.000 1.031 30 R CA -0.103 56.045 56.100 0.080 0.000 0.904 30 R CB 2.161 32.478 30.300 0.029 0.000 1.199 30 R HN 0.347 nan 8.270 nan 0.000 0.443 31 A N 3.718 126.485 122.820 -0.089 0.000 2.454 31 A HA 0.624 4.948 4.320 0.007 0.000 0.302 31 A C -1.848 175.560 177.584 -0.293 0.000 1.079 31 A CA -0.715 51.036 52.037 -0.477 0.000 0.731 31 A CB 1.693 20.000 19.000 -1.154 0.000 1.299 31 A HN 0.573 nan 8.150 nan 0.000 0.413 32 L N 2.247 123.037 121.223 -0.722 0.000 2.296 32 L HA 0.692 5.036 4.340 0.007 0.000 0.286 32 L C -1.017 175.560 176.870 -0.489 0.000 1.023 32 L CA -0.251 53.979 54.840 -1.017 0.000 0.812 32 L CB 1.549 42.589 42.059 -1.699 0.000 1.223 32 L HN 0.401 nan 8.230 nan 0.000 0.421 33 V N 5.902 125.633 119.914 -0.304 0.000 2.394 33 V HA 0.525 4.650 4.120 0.007 0.000 0.282 33 V C -0.283 175.765 176.094 -0.077 0.000 1.031 33 V CA -0.566 61.644 62.300 -0.150 0.000 0.881 33 V CB 1.621 33.377 31.823 -0.113 0.000 0.982 33 V HN 0.645 nan 8.190 nan 0.000 0.451 34 V N 2.081 121.988 119.914 -0.012 0.000 2.448 34 V HA 0.947 5.071 4.120 0.007 0.000 0.295 34 V C -0.376 175.722 176.094 0.007 0.000 1.025 34 V CA -0.044 62.306 62.300 0.083 0.000 0.859 34 V CB 1.399 33.346 31.823 0.207 0.000 0.988 34 V HN 0.877 nan 8.190 nan 0.000 0.431 35 T N 2.827 117.344 114.554 -0.061 0.000 2.762 35 T HA 0.733 5.087 4.350 0.007 0.000 0.301 35 T C 0.317 174.916 174.700 -0.169 0.000 1.299 35 T CA 0.214 62.255 62.100 -0.098 0.000 1.005 35 T CB 1.610 70.424 68.868 -0.090 0.000 1.377 35 T HN 1.421 nan 8.240 nan 0.000 0.504 36 G N 0.773 109.491 108.800 -0.136 0.000 2.616 36 G HA2 0.336 4.300 3.960 0.007 0.000 0.268 36 G HA3 0.336 4.300 3.960 0.007 0.000 0.268 36 G C 0.653 175.459 174.900 -0.156 0.000 1.213 36 G CA -0.350 44.663 45.100 -0.145 0.000 0.926 36 G HN 0.845 nan 8.290 nan 0.000 0.523 37 K N -0.769 119.544 120.400 -0.145 0.000 2.148 37 K HA -0.077 4.247 4.320 0.007 0.000 0.204 37 K C 2.037 178.577 176.600 -0.101 0.000 1.050 37 K CA 1.798 58.005 56.287 -0.134 0.000 0.942 37 K CB 0.066 32.498 32.500 -0.113 0.000 0.724 37 K HN 0.505 nan 8.250 nan 0.000 0.446 38 S N -1.605 114.044 115.700 -0.084 0.000 2.590 38 S HA -0.037 4.437 4.470 0.007 0.000 0.281 38 S C 1.822 176.382 174.600 -0.068 0.000 1.068 38 S CA 0.163 58.321 58.200 -0.070 0.000 1.193 38 S CB -0.007 63.160 63.200 -0.055 0.000 1.040 38 S HN 0.194 nan 8.310 nan 0.000 0.544 39 S N 3.709 119.369 115.700 -0.066 0.000 2.365 39 S HA -0.193 4.281 4.470 0.007 0.000 0.225 39 S C 2.071 176.616 174.600 -0.091 0.000 1.039 39 S CA 2.021 60.182 58.200 -0.065 0.000 1.033 39 S CB -1.342 61.825 63.200 -0.054 0.000 0.887 39 S HN 0.985 nan 8.310 nan 0.000 0.447 40 S N 1.468 117.102 115.700 -0.110 0.000 2.507 40 S HA 0.069 4.543 4.470 0.007 0.000 0.235 40 S C 1.571 176.080 174.600 -0.151 0.000 0.988 40 S CA 0.646 58.751 58.200 -0.158 0.000 0.944 40 S CB -0.462 62.643 63.200 -0.158 0.000 0.762 40 S HN 0.675 nan 8.310 nan 0.000 0.526 41 K N 0.845 121.181 120.400 -0.107 0.000 2.361 41 K HA 0.179 4.503 4.320 0.007 0.000 0.196 41 K C 1.551 178.107 176.600 -0.073 0.000 1.039 41 K CA 0.491 56.726 56.287 -0.087 0.000 1.001 41 K CB 0.080 32.540 32.500 -0.066 0.000 0.795 41 K HN 0.386 nan 8.250 nan 0.000 0.495 42 K N 0.571 120.929 120.400 -0.071 0.000 2.360 42 K HA 0.023 4.347 4.320 0.007 0.000 0.196 42 K C 0.707 177.281 176.600 -0.043 0.000 1.049 42 K CA 0.357 56.615 56.287 -0.048 0.000 1.049 42 K CB 0.398 32.877 32.500 -0.036 0.000 0.881 42 K HN 0.115 nan 8.250 nan 0.000 0.542 43 N N -0.354 118.300 118.700 -0.076 0.000 2.203 43 N HA 0.087 4.831 4.740 0.007 0.000 0.207 43 N C 0.912 176.385 175.510 -0.061 0.000 1.130 43 N CA 0.437 53.457 53.050 -0.050 0.000 0.861 43 N CB 0.911 39.361 38.487 -0.062 0.000 1.005 43 N HN 0.116 nan 8.380 nan 0.000 0.507 44 G N -0.019 108.719 108.800 -0.103 0.000 2.184 44 G HA2 -0.400 3.564 3.960 0.007 0.000 0.264 44 G HA3 -0.400 3.564 3.960 0.007 0.000 0.264 44 G C 1.231 175.989 174.900 -0.236 0.000 0.975 44 G CA 0.946 45.994 45.100 -0.087 0.000 0.642 44 G HN 0.705 nan 8.290 nan 0.000 0.536 45 S N -0.269 115.065 115.700 -0.609 0.000 2.368 45 S HA 0.068 4.542 4.470 0.007 0.000 0.224 45 S C 2.238 176.592 174.600 -0.409 0.000 1.029 45 S CA 1.688 59.317 58.200 -0.952 0.000 0.988 45 S CB -0.241 62.161 63.200 -1.330 0.000 0.838 45 S HN 0.990 nan 8.310 nan 0.000 0.462 46 L N 2.447 123.498 121.223 -0.287 0.000 2.083 46 L HA -0.026 4.319 4.340 0.007 0.000 0.209 46 L C 1.677 178.456 176.870 -0.151 0.000 1.083 46 L CA 1.967 56.693 54.840 -0.190 0.000 0.752 46 L CB -0.998 40.975 42.059 -0.144 0.000 0.899 46 L HN 0.142 nan 8.230 nan 0.000 0.433 47 D N -0.328 119.998 120.400 -0.124 0.000 2.117 47 D HA -0.175 4.470 4.640 0.007 0.000 0.197 47 D C 1.793 178.048 176.300 -0.074 0.000 0.987 47 D CA 1.355 55.308 54.000 -0.078 0.000 0.829 47 D CB -0.170 40.599 40.800 -0.052 0.000 0.961 47 D HN 0.375 nan 8.370 nan 0.000 0.460 48 D N 0.050 120.406 120.400 -0.072 0.000 2.117 48 D HA -0.115 4.529 4.640 0.007 0.000 0.197 48 D C 2.125 178.374 176.300 -0.086 0.000 0.987 48 D CA 0.293 54.270 54.000 -0.038 0.000 0.829 48 D CB -0.255 40.581 40.800 0.061 0.000 0.961 48 D HN 0.120 nan 8.370 nan 0.000 0.460 49 L N 1.324 122.470 121.223 -0.128 0.000 2.056 49 L HA -0.121 4.223 4.340 0.007 0.000 0.207 49 L C 1.888 178.624 176.870 -0.224 0.000 1.078 49 L CA 1.760 56.498 54.840 -0.171 0.000 0.749 49 L CB -0.347 41.602 42.059 -0.184 0.000 0.901 49 L HN -0.144 nan 8.230 nan 0.000 0.433 50 K N -0.444 119.822 120.400 -0.222 0.000 2.063 50 K HA -0.244 4.080 4.320 0.007 0.000 0.208 50 K C 2.195 178.731 176.600 -0.107 0.000 1.048 50 K CA 1.737 57.887 56.287 -0.229 0.000 0.928 50 K CB -0.206 32.237 32.500 -0.094 0.000 0.713 50 K HN 0.317 nan 8.250 nan 0.000 0.442 51 K N 1.114 121.469 120.400 -0.075 0.000 2.057 51 K HA -0.167 4.157 4.320 0.007 0.000 0.207 51 K C 2.177 178.745 176.600 -0.053 0.000 1.049 51 K CA 0.991 57.252 56.287 -0.043 0.000 0.931 51 K CB -0.095 32.382 32.500 -0.038 0.000 0.714 51 K HN 0.003 nan 8.250 nan 0.000 0.440 52 L N 1.591 122.760 121.223 -0.090 0.000 2.046 52 L HA -0.134 4.210 4.340 0.007 0.000 0.208 52 L C 1.920 178.751 176.870 -0.065 0.000 1.077 52 L CA 1.561 56.341 54.840 -0.101 0.000 0.747 52 L CB -0.386 41.578 42.059 -0.159 0.000 0.896 52 L HN 0.227 nan 8.230 nan 0.000 0.432 53 L N -0.598 120.576 121.223 -0.082 0.000 2.093 53 L HA -0.189 4.155 4.340 0.007 0.000 0.208 53 L C 2.281 179.195 176.870 0.074 0.000 1.085 53 L CA 1.536 56.367 54.840 -0.015 0.000 0.755 53 L CB -0.711 41.248 42.059 -0.167 0.000 0.904 53 L HN 0.365 nan 8.230 nan 0.000 0.435 54 D N 0.093 120.533 120.400 0.067 0.000 2.117 54 D HA -0.193 4.452 4.640 0.007 0.000 0.198 54 D C 2.044 178.372 176.300 0.047 0.000 0.982 54 D CA 1.214 55.266 54.000 0.087 0.000 0.828 54 D CB 0.164 41.009 40.800 0.074 0.000 0.967 54 D HN 0.276 nan 8.370 nan 0.000 0.464 55 E N -0.792 119.418 120.200 0.017 0.000 2.077 55 E HA -0.134 4.221 4.350 0.007 0.000 0.193 55 E C 1.885 178.491 176.600 0.010 0.000 0.989 55 E CA 1.616 58.019 56.400 0.004 0.000 0.800 55 E CB -0.161 29.526 29.700 -0.021 0.000 0.746 55 E HN 0.461 nan 8.360 nan 0.000 0.452 56 T N -1.678 112.886 114.554 0.017 0.000 3.148 56 T HA 0.047 4.401 4.350 0.007 0.000 0.253 56 T C 0.193 174.928 174.700 0.058 0.000 1.134 56 T CA 0.109 62.227 62.100 0.030 0.000 1.051 56 T CB -0.146 68.742 68.868 0.034 0.000 0.959 56 T HN 0.136 nan 8.240 nan 0.000 0.525 57 E N 0.488 120.726 120.200 0.064 0.000 2.252 57 E HA -0.141 4.214 4.350 0.007 0.000 0.218 57 E C -0.777 175.883 176.600 0.100 0.000 1.253 57 E CA 0.101 56.545 56.400 0.074 0.000 0.705 57 E CB -1.766 27.965 29.700 0.052 0.000 1.172 57 E HN 0.687 nan 8.360 nan 0.000 0.369 58 I N 1.472 122.125 120.570 0.139 0.000 2.362 58 I HA 0.142 4.316 4.170 0.007 0.000 0.289 58 I C 0.908 177.154 176.117 0.215 0.000 0.994 58 I CA -0.619 60.786 61.300 0.175 0.000 1.158 58 I CB 1.471 39.606 38.000 0.225 0.000 1.315 58 I HN 0.115 nan 8.210 nan 0.000 0.451 59 S N 6.506 122.295 115.700 0.149 0.000 2.593 59 S HA 0.554 5.029 4.470 0.007 0.000 0.269 59 S C -0.666 174.051 174.600 0.195 0.000 1.334 59 S CA -0.154 58.104 58.200 0.097 0.000 1.015 59 S CB 1.008 64.212 63.200 0.007 0.000 0.912 59 S HN 0.601 nan 8.310 nan 0.000 0.541 60 Y N -2.447 117.882 120.300 0.049 0.000 2.713 60 Y HA 0.811 5.365 4.550 0.007 0.000 0.335 60 Y C -1.306 174.652 175.900 0.097 0.000 1.222 60 Y CA -1.222 56.915 58.100 0.062 0.000 1.061 60 Y CB 0.776 39.222 38.460 -0.023 0.000 1.314 60 Y HN 0.536 nan 8.280 nan 0.000 0.453 61 E N 1.504 121.864 120.200 0.266 0.000 2.317 61 E HA 0.560 4.914 4.350 0.007 0.000 0.270 61 E C -1.428 175.258 176.600 0.144 0.000 0.885 61 E CA -0.711 55.797 56.400 0.181 0.000 0.760 61 E CB 3.204 33.059 29.700 0.258 0.000 1.227 61 E HN 0.733 nan 8.360 nan 0.000 0.434 62 I N 2.118 122.790 120.570 0.171 0.000 2.389 62 I HA 0.292 4.466 4.170 0.007 0.000 0.288 62 I C -0.677 175.539 176.117 0.165 0.000 0.999 62 I CA -0.866 60.508 61.300 0.123 0.000 1.129 62 I CB 1.045 39.118 38.000 0.122 0.000 1.288 62 I HN 0.324 nan 8.210 nan 0.000 0.444 63 F N 7.422 127.357 119.950 -0.025 0.000 2.293 63 F HA 0.303 4.834 4.527 0.007 0.000 0.370 63 F C 0.343 176.116 175.800 -0.046 0.000 1.090 63 F CA -1.044 56.983 58.000 0.045 0.000 1.133 63 F CB 0.398 39.459 39.000 0.103 0.000 1.360 63 F HN 0.460 nan 8.300 nan 0.000 0.489 64 D N 3.285 123.460 120.400 -0.376 0.000 3.163 64 D HA 0.079 4.723 4.640 0.007 0.000 0.284 64 D C -0.122 175.868 176.300 -0.517 0.000 1.368 64 D CA -0.077 53.708 54.000 -0.359 0.000 0.895 64 D CB -0.074 40.613 40.800 -0.189 0.000 1.061 64 D HN 0.667 nan 8.370 nan 0.000 0.496 65 E N -0.283 119.343 120.200 -0.956 0.000 2.812 65 E HA 0.142 4.496 4.350 0.007 0.000 0.211 65 E C -0.369 175.888 176.600 -0.572 0.000 0.986 65 E CA -0.325 55.613 56.400 -0.771 0.000 1.119 65 E CB 1.611 30.789 29.700 -0.869 0.000 1.046 65 E HN 0.076 nan 8.360 nan 0.000 0.474 66 V N 2.751 122.350 119.914 -0.526 0.000 2.508 66 V HA 0.028 4.152 4.120 0.007 0.000 0.281 66 V C 0.678 176.651 176.094 -0.202 0.000 1.041 66 V CA 0.133 62.176 62.300 -0.429 0.000 1.016 66 V CB 0.717 32.231 31.823 -0.515 0.000 0.984 66 V HN 0.173 nan 8.190 nan 0.000 0.478 67 E N 3.384 123.531 120.200 -0.088 0.000 2.280 67 E HA 0.333 4.687 4.350 0.007 0.000 0.264 67 E C -0.194 176.411 176.600 0.007 0.000 1.064 67 E CA -0.606 55.779 56.400 -0.026 0.000 0.900 67 E CB 1.288 31.000 29.700 0.020 0.000 1.123 67 E HN 0.642 nan 8.360 nan 0.000 0.418 68 E N 1.490 121.697 120.200 0.011 0.000 2.392 68 E HA -0.007 4.347 4.350 0.007 0.000 0.264 68 E C -0.410 176.217 176.600 0.045 0.000 1.024 68 E CA -0.010 56.406 56.400 0.027 0.000 0.903 68 E CB 0.208 29.922 29.700 0.024 0.000 0.963 68 E HN 0.327 nan 8.360 nan 0.000 0.432 69 N N 1.833 120.563 118.700 0.050 0.000 2.696 69 N HA -0.117 4.627 4.740 0.007 0.000 0.256 69 N C -2.461 173.100 175.510 0.084 0.000 1.031 69 N CA 0.265 53.343 53.050 0.047 0.000 0.730 69 N CB -1.231 37.273 38.487 0.028 0.000 0.894 69 N HN 0.405 nan 8.380 nan 0.000 0.544 70 P HA -0.046 nan 4.420 nan 0.000 0.264 70 P C 0.370 177.800 177.300 0.215 0.000 1.179 70 P CA 0.421 63.653 63.100 0.220 0.000 0.763 70 P CB 0.643 32.576 31.700 0.388 0.000 0.806 71 S N 1.703 117.544 115.700 0.234 0.000 2.745 71 S HA 0.355 4.829 4.470 0.007 0.000 0.292 71 S C 1.079 175.891 174.600 0.353 0.000 1.133 71 S CA -0.550 57.804 58.200 0.257 0.000 0.998 71 S CB 0.306 63.608 63.200 0.170 0.000 1.087 71 S HN 0.175 nan 8.310 nan 0.000 0.551 72 F N 1.326 121.310 119.950 0.056 0.000 2.126 72 F HA -0.059 4.472 4.527 0.007 0.000 0.299 72 F C 2.245 178.067 175.800 0.037 0.000 1.096 72 F CA 1.310 59.332 58.000 0.037 0.000 1.255 72 F CB -0.975 38.050 39.000 0.042 0.000 0.997 72 F HN 0.581 nan 8.300 nan 0.000 0.479 73 D N -0.496 120.062 120.400 0.264 0.000 2.117 73 D HA -0.205 4.439 4.640 0.007 0.000 0.197 73 D C 2.063 178.472 176.300 0.181 0.000 0.987 73 D CA 1.120 55.224 54.000 0.173 0.000 0.829 73 D CB -0.754 40.128 40.800 0.136 0.000 0.961 73 D HN 0.406 nan 8.370 nan 0.000 0.460 74 N N 0.376 119.219 118.700 0.238 0.000 2.061 74 N HA -0.126 4.618 4.740 0.007 0.000 0.193 74 N C 0.816 176.580 175.510 0.424 0.000 1.030 74 N CA 0.486 53.751 53.050 0.358 0.000 0.856 74 N CB 0.317 39.057 38.487 0.421 0.000 1.023 74 N HN -0.099 nan 8.380 nan 0.000 0.424 78 A N 0.990 123.740 122.820 -0.116 0.000 1.924 78 A HA 0.167 4.492 4.320 0.007 0.000 0.211 78 A C 1.840 179.329 177.584 -0.158 0.000 1.198 78 A CA 0.991 52.810 52.037 -0.364 0.000 0.657 78 A CB -0.215 18.407 19.000 -0.630 0.000 0.852 78 A HN 0.040 nan 8.150 nan 0.000 0.454 79 V N 0.833 120.689 119.914 -0.096 0.000 2.255 79 V HA -0.293 3.831 4.120 0.007 0.000 0.247 79 V C 2.353 178.431 176.094 -0.028 0.000 1.051 79 V CA 2.396 64.673 62.300 -0.037 0.000 1.018 79 V CB -0.980 30.798 31.823 -0.076 0.000 0.641 79 V HN 0.635 nan 8.190 nan 0.000 0.445 80 E N -0.390 119.778 120.200 -0.053 0.000 2.209 80 E HA -0.270 4.084 4.350 0.007 0.000 0.196 80 E C 2.367 178.925 176.600 -0.071 0.000 0.993 80 E CA 1.285 57.659 56.400 -0.043 0.000 0.819 80 E CB -0.155 29.525 29.700 -0.033 0.000 0.745 80 E HN 0.482 nan 8.360 nan 0.000 0.477 81 R N -0.202 120.200 120.500 -0.163 0.000 2.080 81 R HA -0.063 4.281 4.340 0.007 0.000 0.222 81 R C 1.528 177.696 176.300 -0.220 0.000 1.107 81 R CA 0.786 56.730 56.100 -0.260 0.000 0.980 81 R CB 0.073 30.093 30.300 -0.467 0.000 0.879 81 R HN 0.135 nan 8.270 nan 0.000 0.439 82 Y N 0.231 120.570 120.300 0.064 0.000 2.561 82 Y HA 0.129 4.683 4.550 0.007 0.000 0.291 82 Y C 1.903 177.896 175.900 0.155 0.000 1.141 82 Y CA 0.416 58.624 58.100 0.181 0.000 1.303 82 Y CB -0.035 38.544 38.460 0.198 0.000 1.015 82 Y HN -0.030 nan 8.280 nan 0.000 0.547 83 R N 0.061 120.665 120.500 0.174 0.000 2.237 83 R HA -0.079 4.265 4.340 0.007 0.000 0.219 83 R C 1.059 177.401 176.300 0.071 0.000 1.080 83 R CA 0.745 56.912 56.100 0.112 0.000 0.995 83 R CB -0.041 30.293 30.300 0.057 0.000 0.875 83 R HN 0.313 nan 8.270 nan 0.000 0.462 84 N N 0.347 119.082 118.700 0.059 0.000 2.398 84 N HA -0.048 4.696 4.740 0.007 0.000 0.188 84 N C 0.102 175.611 175.510 -0.002 0.000 1.122 84 N CA 0.524 53.585 53.050 0.019 0.000 0.866 84 N CB 0.221 38.711 38.487 0.004 0.000 0.970 84 N HN 0.231 nan 8.380 nan 0.000 0.462 85 D N -0.479 119.926 120.400 0.008 0.000 2.567 85 D HA 0.210 4.854 4.640 0.007 0.000 0.275 85 D C -0.664 175.499 176.300 -0.227 0.000 1.195 85 D CA -0.361 53.543 54.000 -0.160 0.000 1.087 85 D CB 1.382 42.013 40.800 -0.281 0.000 1.165 85 D HN -0.177 nan 8.370 nan 0.000 0.609 86 S N 0.458 115.878 115.700 -0.466 0.000 2.381 86 S HA 0.376 4.850 4.470 0.007 0.000 0.193 86 S C -1.384 172.995 174.600 -0.368 0.000 1.287 86 S CA -0.622 57.408 58.200 -0.284 0.000 1.199 86 S CB -0.831 62.270 63.200 -0.164 0.000 1.214 86 S HN 0.251 nan 8.310 nan 0.000 0.444 87 F N 1.752 121.704 119.950 0.003 0.000 2.379 87 F HA 0.440 4.971 4.527 0.007 0.000 0.332 87 F C 1.426 177.236 175.800 0.018 0.000 1.096 87 F CA -0.615 57.367 58.000 -0.029 0.000 1.105 87 F CB 0.984 39.936 39.000 -0.081 0.000 1.189 87 F HN 0.379 nan 8.300 nan 0.000 0.515 88 D N 1.270 121.810 120.400 0.233 0.000 2.277 88 D HA 0.050 4.694 4.640 0.007 0.000 0.209 88 D C -0.182 176.367 176.300 0.415 0.000 0.970 88 D CA 1.195 55.365 54.000 0.283 0.000 0.874 88 D CB 0.343 41.347 40.800 0.341 0.000 0.982 88 D HN 0.343 nan 8.370 nan 0.000 0.504 89 F N -1.570 118.485 119.950 0.174 0.000 2.741 89 F HA 0.576 5.107 4.527 0.007 0.000 0.313 89 F C -1.503 174.344 175.800 0.078 0.000 1.153 89 F CA -1.355 56.725 58.000 0.134 0.000 0.931 89 F CB 1.132 40.215 39.000 0.139 0.000 1.335 89 F HN -0.402 nan 8.300 nan 0.000 0.460 90 V N 2.018 122.056 119.914 0.207 0.000 2.604 90 V HA 0.689 4.813 4.120 0.007 0.000 0.305 90 V C -0.846 175.337 176.094 0.150 0.000 1.043 90 V CA -0.908 61.399 62.300 0.013 0.000 0.888 90 V CB 1.744 33.563 31.823 -0.006 0.000 0.995 90 V HN 0.754 nan 8.190 nan 0.000 0.429 91 V N 2.903 122.848 119.914 0.051 0.000 2.409 91 V HA 0.689 4.813 4.120 0.007 0.000 0.291 91 V C 0.630 176.768 176.094 0.073 0.000 1.020 91 V CA -0.392 61.983 62.300 0.126 0.000 0.848 91 V CB 1.697 33.586 31.823 0.110 0.000 0.990 91 V HN 0.991 nan 8.190 nan 0.000 0.430 92 G N 4.125 112.989 108.800 0.108 0.000 2.322 92 G HA2 0.597 4.561 3.960 0.007 0.000 0.309 92 G HA3 0.597 4.561 3.960 0.007 0.000 0.309 92 G C -1.216 173.736 174.900 0.087 0.000 1.121 92 G CA -0.329 44.827 45.100 0.094 0.000 0.886 92 G HN 0.592 nan 8.290 nan 0.000 0.447 93 L N 3.169 124.420 121.223 0.047 0.000 2.404 93 L HA 0.834 5.178 4.340 0.007 0.000 0.272 93 L C 0.362 177.235 176.870 0.005 0.000 0.980 93 L CA 0.789 55.643 54.840 0.023 0.000 0.836 93 L CB 1.220 43.260 42.059 -0.033 0.000 1.238 93 L HN 1.230 nan 8.230 nan 0.000 0.408 94 G N 2.621 111.442 108.800 0.034 0.000 2.247 94 G HA2 0.289 4.253 3.960 0.007 0.000 0.229 94 G HA3 0.289 4.253 3.960 0.007 0.000 0.229 94 G C -0.212 174.733 174.900 0.075 0.000 1.345 94 G CA -0.228 44.887 45.100 0.025 0.000 1.100 94 G HN 0.988 nan 8.290 nan 0.000 0.473 95 G N -0.849 107.990 108.800 0.064 0.000 2.494 95 G HA2 0.554 4.518 3.960 0.007 0.000 0.270 95 G HA3 0.554 4.518 3.960 0.007 0.000 0.270 95 G C 1.509 176.471 174.900 0.105 0.000 1.423 95 G CA 0.735 45.892 45.100 0.096 0.000 1.055 95 G HN 1.804 nan 8.290 nan 0.000 0.536 96 G N -0.583 108.288 108.800 0.118 0.000 2.450 96 G HA2 -0.160 3.804 3.960 0.007 0.000 0.220 96 G HA3 -0.160 3.804 3.960 0.007 0.000 0.220 96 G C 2.031 176.988 174.900 0.095 0.000 1.130 96 G CA 1.629 46.798 45.100 0.115 0.000 0.760 96 G HN 0.510 nan 8.290 nan 0.000 0.557 97 S N 1.134 116.884 115.700 0.083 0.000 2.351 97 S HA -0.013 4.461 4.470 0.007 0.000 0.220 97 S C -0.915 173.759 174.600 0.123 0.000 1.035 97 S CA 0.974 59.229 58.200 0.092 0.000 1.031 97 S CB -0.759 62.477 63.200 0.060 0.000 0.928 97 S HN 0.396 nan 8.310 nan 0.000 0.433 101 F N 2.532 122.479 119.950 -0.007 0.000 2.126 101 F HA -0.068 4.463 4.527 0.007 0.000 0.299 101 F C 2.183 177.968 175.800 -0.025 0.000 1.096 101 F CA 2.207 60.207 58.000 -0.001 0.000 1.255 101 F CB 0.059 39.093 39.000 0.056 0.000 0.997 101 F HN 0.039 nan 8.300 nan 0.000 0.479 102 A N 0.118 123.074 122.820 0.227 0.000 1.902 102 A HA -0.228 4.096 4.320 0.007 0.000 0.217 102 A C 2.195 179.774 177.584 -0.008 0.000 1.181 102 A CA 1.941 54.045 52.037 0.111 0.000 0.623 102 A CB -0.636 18.427 19.000 0.105 0.000 0.818 102 A HN 0.462 nan 8.150 nan 0.000 0.443 103 K N -0.305 120.065 120.400 -0.050 0.000 2.057 103 K HA -0.018 4.306 4.320 0.007 0.000 0.206 103 K C 2.310 178.808 176.600 -0.171 0.000 1.050 103 K CA 1.088 57.298 56.287 -0.128 0.000 0.935 103 K CB -0.315 32.082 32.500 -0.173 0.000 0.715 103 K HN 0.434 nan 8.250 nan 0.000 0.439 104 A N 1.093 123.787 122.820 -0.210 0.000 1.898 104 A HA -0.103 4.221 4.320 0.007 0.000 0.216 104 A C 2.390 179.830 177.584 -0.240 0.000 1.181 104 A CA 1.281 53.155 52.037 -0.271 0.000 0.620 104 A CB -0.626 18.153 19.000 -0.369 0.000 0.819 104 A HN 0.062 nan 8.150 nan 0.000 0.442 105 V N -0.061 119.700 119.914 -0.255 0.000 2.407 105 V HA -0.233 3.891 4.120 0.007 0.000 0.248 105 V C 3.037 179.092 176.094 -0.066 0.000 1.055 105 V CA 1.805 63.995 62.300 -0.184 0.000 1.049 105 V CB -1.178 30.546 31.823 -0.164 0.000 0.662 105 V HN 0.607 nan 8.190 nan 0.000 0.455 106 A N -0.256 122.545 122.820 -0.033 0.000 1.978 106 A HA -0.156 4.168 4.320 0.007 0.000 0.220 106 A C 2.356 180.012 177.584 0.121 0.000 1.170 106 A CA 2.152 54.225 52.037 0.059 0.000 0.636 106 A CB -0.531 18.517 19.000 0.079 0.000 0.810 106 A HN 0.371 nan 8.150 nan 0.000 0.448 107 V N -0.115 119.838 119.914 0.064 0.000 2.346 107 V HA -0.169 3.956 4.120 0.007 0.000 0.244 107 V C 2.453 178.595 176.094 0.079 0.000 1.037 107 V CA 1.628 64.002 62.300 0.124 0.000 1.029 107 V CB -0.740 31.100 31.823 0.030 0.000 0.663 107 V HN 0.561 nan 8.190 nan 0.000 0.454 108 L N -0.417 120.808 121.223 0.003 0.000 2.265 108 L HA -0.130 4.214 4.340 0.007 0.000 0.215 108 L C 2.263 179.152 176.870 0.031 0.000 1.117 108 L CA 1.207 56.043 54.840 -0.006 0.000 0.782 108 L CB -0.472 41.547 42.059 -0.067 0.000 0.914 108 L HN 0.329 nan 8.230 nan 0.000 0.441 109 L N -0.460 120.798 121.223 0.057 0.000 2.313 109 L HA -0.126 4.218 4.340 0.007 0.000 0.214 109 L C 2.483 179.408 176.870 0.092 0.000 1.119 109 L CA 0.613 55.509 54.840 0.093 0.000 0.809 109 L CB -0.224 41.916 42.059 0.135 0.000 0.933 109 L HN 0.173 nan 8.230 nan 0.000 0.449 110 K N 0.555 121.014 120.400 0.098 0.000 2.141 110 K HA 0.010 4.334 4.320 0.007 0.000 0.202 110 K C 0.783 177.426 176.600 0.073 0.000 1.045 110 K CA 0.809 57.148 56.287 0.088 0.000 0.971 110 K CB 0.373 32.947 32.500 0.124 0.000 0.795 110 K HN -0.004 nan 8.250 nan 0.000 0.459 111 E N 1.799 122.051 120.200 0.088 0.000 1.964 111 E HA 0.042 4.397 4.350 0.007 0.000 0.264 111 E C -0.148 176.479 176.600 0.046 0.000 1.120 111 E CA -0.062 56.383 56.400 0.075 0.000 1.061 111 E CB 0.748 30.502 29.700 0.089 0.000 1.190 111 E HN 0.254 nan 8.360 nan 0.000 0.459 112 K N 0.543 120.965 120.400 0.037 0.000 2.442 112 K HA -0.096 4.229 4.320 0.007 0.000 0.198 112 K C 0.534 177.146 176.600 0.020 0.000 1.044 112 K CA 0.756 57.059 56.287 0.027 0.000 0.948 112 K CB 0.295 32.809 32.500 0.024 0.000 0.762 112 K HN 0.194 nan 8.250 nan 0.000 0.472 113 D N 0.357 120.771 120.400 0.024 0.000 2.349 113 D HA 0.072 4.716 4.640 0.007 0.000 0.214 113 D C 0.400 176.712 176.300 0.020 0.000 1.063 113 D CA 0.289 54.301 54.000 0.021 0.000 0.847 113 D CB 0.402 41.215 40.800 0.023 0.000 0.933 113 D HN 0.116 nan 8.370 nan 0.000 0.513 114 L N 0.840 122.074 121.223 0.018 0.000 2.379 114 L HA 0.259 4.603 4.340 0.007 0.000 0.269 114 L C 0.992 177.860 176.870 -0.003 0.000 1.084 114 L CA -0.511 54.336 54.840 0.011 0.000 0.802 114 L CB 1.532 43.597 42.059 0.010 0.000 1.175 114 L HN -0.107 nan 8.230 nan 0.000 0.448 115 S N 0.191 115.890 115.700 -0.001 0.000 2.745 115 S HA 0.370 4.844 4.470 0.007 0.000 0.292 115 S C 0.826 175.394 174.600 -0.054 0.000 1.133 115 S CA -0.871 57.325 58.200 -0.008 0.000 0.998 115 S CB 1.684 64.902 63.200 0.031 0.000 1.087 115 S HN 0.277 nan 8.310 nan 0.000 0.551 116 V N 0.872 120.722 119.914 -0.106 0.000 2.358 116 V HA -0.100 4.024 4.120 0.007 0.000 0.246 116 V C 2.801 178.776 176.094 -0.199 0.000 1.047 116 V CA 2.397 64.519 62.300 -0.297 0.000 1.035 116 V CB -1.230 30.232 31.823 -0.602 0.000 0.658 116 V HN 1.001 nan 8.190 nan 0.000 0.452 117 E N 0.624 120.847 120.200 0.039 0.000 2.153 117 E HA -0.230 4.125 4.350 0.007 0.000 0.194 117 E C 1.761 178.502 176.600 0.235 0.000 0.988 117 E CA 1.370 57.933 56.400 0.272 0.000 0.811 117 E CB -0.332 29.516 29.700 0.247 0.000 0.746 117 E HN 0.589 nan 8.360 nan 0.000 0.466 118 D N -0.122 120.335 120.400 0.096 0.000 2.263 118 D HA -0.123 4.521 4.640 0.007 0.000 0.208 118 D C 1.770 178.089 176.300 0.032 0.000 0.971 118 D CA 0.557 54.597 54.000 0.066 0.000 0.867 118 D CB -0.022 40.797 40.800 0.031 0.000 0.929 118 D HN 0.324 nan 8.370 nan 0.000 0.492 119 L N -0.192 121.002 121.223 -0.047 0.000 2.265 119 L HA -0.167 4.177 4.340 0.007 0.000 0.215 119 L C 1.786 178.528 176.870 -0.213 0.000 1.117 119 L CA 0.772 55.502 54.840 -0.183 0.000 0.782 119 L CB -0.411 41.436 42.059 -0.353 0.000 0.914 119 L HN 0.077 nan 8.230 nan 0.000 0.441 120 Y N -1.262 119.007 120.300 -0.052 0.000 2.583 120 Y HA -0.041 4.513 4.550 0.007 0.000 0.293 120 Y C 1.022 176.914 175.900 -0.014 0.000 1.157 120 Y CA 0.155 58.241 58.100 -0.024 0.000 1.315 120 Y CB -0.082 38.384 38.460 0.010 0.000 1.021 120 Y HN 0.040 nan 8.280 nan 0.000 0.536 121 D N -0.101 120.360 120.400 0.103 0.000 2.467 121 D HA 0.091 4.735 4.640 0.007 0.000 0.220 121 D C 1.081 177.397 176.300 0.026 0.000 1.103 121 D CA -0.042 53.996 54.000 0.065 0.000 0.886 121 D CB 0.699 41.535 40.800 0.061 0.000 1.025 121 D HN -0.080 nan 8.370 nan 0.000 0.514 122 R N 2.602 123.112 120.500 0.018 0.000 2.133 122 R HA -0.168 4.176 4.340 0.007 0.000 0.247 122 R C 1.822 178.131 176.300 0.015 0.000 1.151 122 R CA 1.666 57.769 56.100 0.004 0.000 0.971 122 R CB -0.771 29.533 30.300 0.006 0.000 0.866 122 R HN 0.669 nan 8.270 nan 0.000 0.447 123 E N 0.171 120.382 120.200 0.018 0.000 2.265 123 E HA -0.149 4.205 4.350 0.007 0.000 0.196 123 E C 1.870 178.480 176.600 0.017 0.000 0.996 123 E CA 1.110 57.519 56.400 0.016 0.000 0.832 123 E CB -0.098 29.612 29.700 0.017 0.000 0.756 123 E HN 0.486 nan 8.360 nan 0.000 0.491 124 K N 0.377 120.790 120.400 0.022 0.000 2.379 124 K HA 0.080 4.404 4.320 0.007 0.000 0.194 124 K C 0.045 176.666 176.600 0.035 0.000 1.031 124 K CA 0.112 56.415 56.287 0.026 0.000 1.037 124 K CB 0.923 33.440 32.500 0.029 0.000 0.824 124 K HN -0.098 nan 8.250 nan 0.000 0.516 125 V N 2.211 122.149 119.914 0.041 0.000 2.284 125 V HA 0.173 4.297 4.120 0.007 0.000 0.260 125 V C 0.719 176.917 176.094 0.174 0.000 1.084 125 V CA 0.172 62.530 62.300 0.096 0.000 0.894 125 V CB 0.508 32.350 31.823 0.031 0.000 1.119 125 V HN 0.220 nan 8.190 nan 0.000 0.484 126 K N 2.706 123.149 120.400 0.072 0.000 2.477 126 K HA 0.320 4.644 4.320 0.007 0.000 0.208 126 K C 0.397 176.608 176.600 -0.648 0.000 1.117 126 K CA 0.195 56.368 56.287 -0.191 0.000 1.039 126 K CB 0.424 32.703 32.500 -0.368 0.000 0.937 126 K HN 0.673 nan 8.250 nan 0.000 0.570 127 H N -1.023 118.058 119.070 0.017 0.000 2.974 127 H HA 0.638 5.198 4.556 0.007 0.000 0.366 127 H C -1.416 173.950 175.328 0.064 0.000 1.155 127 H CA -1.044 54.867 56.048 -0.227 0.000 1.186 127 H CB 1.437 31.122 29.762 -0.128 0.000 1.799 127 H HN 0.492 nan 8.280 nan 0.000 0.541 128 W N 1.057 122.438 121.300 0.136 0.000 3.161 128 W HA 0.524 5.188 4.660 0.007 0.000 0.314 128 W C -2.234 174.330 176.519 0.076 0.000 1.245 128 W CA -1.010 56.379 57.345 0.073 0.000 1.191 128 W CB 0.315 29.793 29.460 0.029 0.000 1.392 128 W HN 0.357 nan 8.180 nan 0.000 0.568 129 L N 2.573 124.000 121.223 0.340 0.000 2.395 129 L HA 0.443 4.787 4.340 0.007 0.000 0.269 129 L C -1.766 175.332 176.870 0.380 0.000 1.133 129 L CA -1.729 53.274 54.840 0.271 0.000 0.812 129 L CB 0.435 42.633 42.059 0.231 0.000 1.125 129 L HN 0.087 nan 8.230 nan 0.000 0.452 130 P HA 0.090 nan 4.420 nan 0.000 0.269 130 P C -0.993 176.466 177.300 0.265 0.000 1.215 130 P CA -0.134 63.131 63.100 0.276 0.000 0.780 130 P CB 0.829 32.623 31.700 0.157 0.000 0.898 131 V N 3.256 123.278 119.914 0.181 0.000 2.604 131 V HA 0.363 4.487 4.120 0.007 0.000 0.305 131 V C -0.104 176.085 176.094 0.159 0.000 1.043 131 V CA -0.614 61.784 62.300 0.163 0.000 0.888 131 V CB 2.330 34.194 31.823 0.069 0.000 0.995 131 V HN 0.191 nan 8.190 nan 0.000 0.429 132 V N 3.944 124.006 119.914 0.246 0.000 2.495 132 V HA 0.574 4.698 4.120 0.007 0.000 0.298 132 V C -0.469 175.774 176.094 0.250 0.000 1.031 132 V CA -0.631 61.848 62.300 0.298 0.000 0.871 132 V CB 1.956 34.046 31.823 0.445 0.000 0.988 132 V HN 0.833 nan 8.190 nan 0.000 0.432 133 E N 4.721 125.056 120.200 0.226 0.000 2.199 133 E HA 0.583 4.937 4.350 0.007 0.000 0.269 133 E C -1.033 175.717 176.600 0.250 0.000 0.899 133 E CA -0.451 56.062 56.400 0.189 0.000 0.772 133 E CB 2.953 32.723 29.700 0.116 0.000 1.155 133 E HN 0.532 nan 8.360 nan 0.000 0.408 134 I N 4.173 124.883 120.570 0.235 0.000 2.623 134 I HA 0.190 4.364 4.170 0.007 0.000 0.275 134 I C -2.325 173.941 176.117 0.248 0.000 1.108 134 I CA -1.954 59.513 61.300 0.278 0.000 1.120 134 I CB 1.719 39.867 38.000 0.247 0.000 1.249 134 I HN 0.031 nan 8.210 nan 0.000 0.500 135 P HA 0.124 nan 4.420 nan 0.000 0.275 135 P C 0.414 177.961 177.300 0.411 0.000 1.228 135 P CA 0.050 63.348 63.100 0.329 0.000 0.786 135 P CB 1.351 33.257 31.700 0.342 0.000 0.927 136 T N -2.866 111.836 114.554 0.246 0.000 3.111 136 T HA 0.191 4.545 4.350 0.007 0.000 0.284 136 T C 0.458 175.158 174.700 -0.000 0.000 0.983 136 T CA -0.102 62.057 62.100 0.099 0.000 0.900 136 T CB -0.542 68.342 68.868 0.027 0.000 1.132 136 T HN 0.562 nan 8.240 nan 0.000 0.531 137 T N -0.861 113.765 114.554 0.120 0.000 2.916 137 T HA 0.791 5.145 4.350 0.007 0.000 0.292 137 T C -0.647 174.198 174.700 0.243 0.000 1.055 137 T CA -0.676 61.483 62.100 0.097 0.000 1.009 137 T CB 1.999 70.933 68.868 0.110 0.000 1.118 137 T HN 0.351 nan 8.240 nan 0.000 0.497 138 A N 0.804 123.742 122.820 0.196 0.000 3.105 138 A HA 0.861 5.185 4.320 0.007 0.000 0.336 138 A C 0.461 178.174 177.584 0.214 0.000 1.042 138 A CA -0.119 52.109 52.037 0.318 0.000 0.851 138 A CB -0.433 18.752 19.000 0.308 0.000 1.068 138 A HN 1.846 nan 8.150 nan 0.000 0.477 139 G N -0.737 108.177 108.800 0.189 0.000 2.339 139 G HA2 0.400 4.364 3.960 0.007 0.000 0.302 139 G HA3 0.400 4.364 3.960 0.007 0.000 0.302 139 G C 0.321 175.359 174.900 0.229 0.000 1.425 139 G CA 0.392 45.634 45.100 0.237 0.000 0.899 139 G HN 0.895 nan 8.290 nan 0.000 0.619 140 T N -2.416 112.300 114.554 0.271 0.000 3.067 140 T HA 0.384 4.738 4.350 0.007 0.000 0.257 140 T C 2.124 177.061 174.700 0.394 0.000 1.105 140 T CA 1.527 63.855 62.100 0.380 0.000 1.104 140 T CB 0.066 69.119 68.868 0.307 0.000 0.925 140 T HN 2.716 nan 8.240 nan 0.000 0.498 141 G N 0.958 109.916 108.800 0.263 0.000 2.168 141 G HA2 -0.343 3.622 3.960 0.007 0.000 0.257 141 G HA3 -0.343 3.622 3.960 0.007 0.000 0.257 141 G C 0.994 175.957 174.900 0.105 0.000 0.997 141 G CA 0.866 46.072 45.100 0.176 0.000 0.708 141 G HN 0.684 nan 8.290 nan 0.000 0.520 142 S N 0.441 116.211 115.700 0.118 0.000 2.442 142 S HA -0.123 4.352 4.470 0.007 0.000 0.236 142 S C 2.309 176.916 174.600 0.011 0.000 1.007 142 S CA 1.720 59.953 58.200 0.056 0.000 0.965 142 S CB -0.214 63.034 63.200 0.080 0.000 0.773 142 S HN 0.811 nan 8.310 nan 0.000 0.504 143 E N 1.114 121.339 120.200 0.041 0.000 2.338 143 E HA -0.084 4.270 4.350 0.007 0.000 0.197 143 E C 1.243 177.843 176.600 -0.000 0.000 1.007 143 E CA 1.315 57.732 56.400 0.028 0.000 0.849 143 E CB -0.387 29.339 29.700 0.043 0.000 0.774 143 E HN 0.594 nan 8.360 nan 0.000 0.506 144 V N -1.140 118.770 119.914 -0.007 0.000 3.078 144 V HA 0.342 4.466 4.120 0.007 0.000 0.344 144 V C 0.279 176.372 176.094 -0.000 0.000 1.409 144 V CA 0.006 62.317 62.300 0.019 0.000 1.146 144 V CB -0.280 31.548 31.823 0.008 0.000 1.126 144 V HN 0.241 nan 8.190 nan 0.000 0.513 145 T N -2.600 111.828 114.554 -0.210 0.000 2.916 145 T HA 0.678 5.032 4.350 0.007 0.000 0.292 145 T C -2.666 171.460 174.700 -0.956 0.000 1.064 145 T CA -1.557 60.172 62.100 -0.619 0.000 1.011 145 T CB 2.677 71.246 68.868 -0.498 0.000 1.152 145 T HN 0.066 nan 8.240 nan 0.000 0.510 146 P HA 0.232 nan 4.420 nan 0.000 0.266 146 P C -0.640 176.227 177.300 -0.721 0.000 1.381 146 P CA -0.327 62.073 63.100 -1.168 0.000 0.940 146 P CB -0.252 30.613 31.700 -1.392 0.000 1.435 147 Y N -0.265 119.811 120.300 -0.374 0.000 2.307 147 Y HA 0.493 5.046 4.550 0.006 0.000 0.324 147 Y C 1.101 176.876 175.900 -0.208 0.000 1.238 147 Y CA -0.815 57.128 58.100 -0.261 0.000 1.280 147 Y CB 1.145 39.486 38.460 -0.199 0.000 1.248 147 Y HN -0.183 nan 8.280 nan 0.000 0.508 148 S N 3.096 118.787 115.700 -0.015 0.000 2.571 148 S HA 0.604 5.078 4.470 0.007 0.000 0.284 148 S C -1.561 173.001 174.600 -0.064 0.000 1.128 148 S CA -0.676 57.482 58.200 -0.070 0.000 0.970 148 S CB 0.398 63.503 63.200 -0.159 0.000 1.039 148 S HN 0.461 nan 8.310 nan 0.000 0.485 149 I N 5.724 126.276 120.570 -0.031 0.000 2.389 149 I HA 0.513 4.687 4.170 0.007 0.000 0.288 149 I C -0.539 175.576 176.117 -0.002 0.000 0.999 149 I CA -0.519 60.761 61.300 -0.032 0.000 1.129 149 I CB 0.997 38.958 38.000 -0.065 0.000 1.288 149 I HN 0.591 nan 8.210 nan 0.000 0.444 150 L N 4.428 125.689 121.223 0.063 0.000 2.333 150 L HA 0.581 4.925 4.340 0.007 0.000 0.263 150 L C 0.140 177.133 176.870 0.205 0.000 1.014 150 L CA -0.714 54.222 54.840 0.160 0.000 0.820 150 L CB 2.406 44.589 42.059 0.206 0.000 1.352 150 L HN 0.422 nan 8.230 nan 0.000 0.421 151 T N 0.504 115.167 114.554 0.182 0.000 2.733 151 T HA 0.246 4.600 4.350 0.007 0.000 0.294 151 T C -0.394 174.296 174.700 -0.017 0.000 0.956 151 T CA -0.681 61.453 62.100 0.058 0.000 0.987 151 T CB 0.658 69.538 68.868 0.020 0.000 0.920 151 T HN 0.611 nan 8.240 nan 0.000 0.470 152 D N 3.582 123.818 120.400 -0.274 0.000 2.398 152 D HA 0.159 4.803 4.640 0.007 0.000 0.247 152 D C -1.784 174.151 176.300 -0.607 0.000 1.227 152 D CA -2.191 51.227 54.000 -0.969 0.000 0.980 152 D CB 0.031 40.344 40.800 -0.812 0.000 1.106 152 D HN 0.095 nan 8.370 nan 0.000 0.493 153 P HA -0.143 nan 4.420 nan 0.000 0.217 153 P C 0.665 177.850 177.300 -0.191 0.000 1.148 153 P CA 1.445 64.362 63.100 -0.304 0.000 0.828 153 P CB 0.072 31.622 31.700 -0.249 0.000 0.783 154 E N -1.935 118.143 120.200 -0.204 0.000 2.427 154 E HA 0.112 4.466 4.350 0.007 0.000 0.196 154 E C 1.181 177.727 176.600 -0.089 0.000 1.028 154 E CA 0.554 56.883 56.400 -0.119 0.000 0.864 154 E CB -0.333 29.302 29.700 -0.108 0.000 0.813 154 E HN 0.195 nan 8.360 nan 0.000 0.514 155 G N 1.712 110.443 108.800 -0.115 0.000 2.131 155 G HA2 -0.190 3.774 3.960 0.007 0.000 0.223 155 G HA3 -0.190 3.774 3.960 0.007 0.000 0.223 155 G C -0.294 174.568 174.900 -0.064 0.000 0.990 155 G CA -0.397 44.661 45.100 -0.071 0.000 0.671 155 G HN 0.119 nan 8.290 nan 0.000 0.521 156 N N 0.916 119.561 118.700 -0.092 0.000 2.421 156 N HA 0.337 5.081 4.740 0.007 0.000 0.285 156 N C 0.008 175.455 175.510 -0.106 0.000 1.027 156 N CA -0.430 52.575 53.050 -0.074 0.000 0.918 156 N CB 1.193 39.647 38.487 -0.056 0.000 1.152 156 N HN 0.106 nan 8.380 nan 0.000 0.485 157 K N 2.542 122.841 120.400 -0.169 0.000 2.379 157 K HA 0.201 4.525 4.320 0.007 0.000 0.284 157 K C 0.095 176.534 176.600 -0.269 0.000 1.044 157 K CA 0.177 56.260 56.287 -0.339 0.000 0.974 157 K CB 0.923 32.921 32.500 -0.836 0.000 0.962 157 K HN 0.423 nan 8.250 nan 0.000 0.474 158 R N 0.658 121.114 120.500 -0.074 0.000 2.574 158 R HA 0.404 4.748 4.340 0.007 0.000 0.288 158 R C -0.148 176.291 176.300 0.231 0.000 1.004 158 R CA -0.736 55.438 56.100 0.122 0.000 0.895 158 R CB 2.123 32.527 30.300 0.174 0.000 1.191 158 R HN 0.728 nan 8.270 nan 0.000 0.444 159 G N 0.872 109.790 108.800 0.196 0.000 2.417 159 G HA2 0.612 4.576 3.960 0.007 0.000 0.334 159 G HA3 0.612 4.576 3.960 0.007 0.000 0.334 159 G C -0.470 174.453 174.900 0.037 0.000 1.150 159 G CA -0.502 44.644 45.100 0.077 0.000 0.923 159 G HN 0.787 nan 8.290 nan 0.000 0.485 160 C N -1.216 118.004 119.300 -0.134 0.000 2.994 160 C HA 0.885 5.349 4.460 0.007 0.000 0.304 160 C C 0.041 174.971 174.990 -0.099 0.000 1.273 160 C CA -0.842 58.057 59.018 -0.198 0.000 1.537 160 C CB 1.256 28.666 27.740 -0.550 0.000 2.001 160 C HN 0.682 nan 8.230 nan 0.000 0.471 161 T N 2.923 117.431 114.554 -0.076 0.000 2.743 161 T HA 0.600 4.955 4.350 0.007 0.000 0.292 161 T C -0.100 174.476 174.700 -0.206 0.000 0.972 161 T CA -0.057 62.006 62.100 -0.061 0.000 0.967 161 T CB 0.377 69.248 68.868 0.004 0.000 0.926 161 T HN 0.580 nan 8.240 nan 0.000 0.459 165 P HA 0.126 nan 4.420 nan 0.000 0.269 165 P C 0.460 177.726 177.300 -0.056 0.000 1.209 165 P CA -0.072 63.019 63.100 -0.015 0.000 0.776 165 P CB 1.149 32.849 31.700 -0.000 0.000 0.876 166 V N 2.630 122.464 119.914 -0.133 0.000 2.379 166 V HA -0.044 4.080 4.120 0.007 0.000 0.245 166 V C -0.216 175.558 176.094 -0.532 0.000 1.044 166 V CA 1.395 63.460 62.300 -0.393 0.000 1.036 166 V CB -0.524 30.944 31.823 -0.592 0.000 0.664 166 V HN 0.408 nan 8.190 nan 0.000 0.453 167 Y N -0.742 119.547 120.300 -0.019 0.000 2.477 167 Y HA 0.748 5.301 4.550 0.006 0.000 0.347 167 Y C -0.123 175.660 175.900 -0.195 0.000 0.981 167 Y CA -0.472 57.550 58.100 -0.130 0.000 1.033 167 Y CB 1.868 40.270 38.460 -0.097 0.000 1.245 167 Y HN 0.079 nan 8.280 nan 0.000 0.455 168 A N 3.071 125.787 122.820 -0.174 0.000 2.343 168 A HA 0.821 5.145 4.320 0.007 0.000 0.308 168 A C -1.805 175.613 177.584 -0.277 0.000 1.092 168 A CA -0.555 51.406 52.037 -0.127 0.000 0.751 168 A CB 0.367 19.322 19.000 -0.074 0.000 1.203 168 A HN 0.635 nan 8.150 nan 0.000 0.452 169 F N 2.274 122.339 119.950 0.193 0.000 2.403 169 F HA 0.520 5.052 4.527 0.008 0.000 0.355 169 F C -0.506 175.346 175.800 0.086 0.000 1.119 169 F CA -0.438 57.661 58.000 0.164 0.000 1.007 169 F CB 1.872 40.950 39.000 0.130 0.000 1.194 169 F HN 0.303 nan 8.300 nan 0.000 0.443 170 L N 3.833 125.121 121.223 0.108 0.000 2.294 170 L HA 0.386 4.730 4.340 0.007 0.000 0.283 170 L C -0.602 176.105 176.870 -0.272 0.000 1.015 170 L CA -0.231 54.541 54.840 -0.112 0.000 0.831 170 L CB 1.030 42.779 42.059 -0.516 0.000 1.217 170 L HN 0.418 nan 8.230 nan 0.000 0.420 171 D N 5.374 125.697 120.400 -0.129 0.000 2.441 171 D HA 0.282 4.926 4.640 0.007 0.000 0.231 171 D C -1.683 174.303 176.300 -0.524 0.000 1.073 171 D CA -1.991 51.701 54.000 -0.514 0.000 0.850 171 D CB 2.312 42.530 40.800 -0.970 0.000 1.062 171 D HN 0.185 nan 8.370 nan 0.000 0.524 172 P HA -0.167 nan 4.420 nan 0.000 0.218 172 P C 1.104 177.776 177.300 -1.046 0.000 1.146 172 P CA 0.730 63.508 63.100 -0.537 0.000 0.813 172 P CB 0.479 32.113 31.700 -0.110 0.000 0.778 173 R N -0.782 119.157 120.500 -0.935 0.000 2.127 173 R HA -0.138 4.206 4.340 0.007 0.000 0.238 173 R C 2.598 178.528 176.300 -0.617 0.000 1.134 173 R CA 1.377 56.899 56.100 -0.964 0.000 0.975 173 R CB -0.916 29.151 30.300 -0.388 0.000 0.865 173 R HN 0.393 nan 8.270 nan 0.000 0.447 174 Y N 0.100 120.107 120.300 -0.489 0.000 2.421 174 Y HA -0.155 4.399 4.550 0.007 0.000 0.292 174 Y C 2.648 178.327 175.900 -0.368 0.000 1.136 174 Y CA 0.880 58.781 58.100 -0.332 0.000 1.255 174 Y CB -0.094 38.224 38.460 -0.236 0.000 0.991 174 Y HN 0.226 nan 8.280 nan 0.000 0.552 175 T N -3.673 110.616 114.554 -0.442 0.000 3.100 175 T HA -0.095 4.259 4.350 0.007 0.000 0.253 175 T C 1.099 175.749 174.700 -0.083 0.000 1.118 175 T CA 0.317 62.213 62.100 -0.340 0.000 1.058 175 T CB -0.508 68.034 68.868 -0.544 0.000 0.953 175 T HN 0.200 nan 8.240 nan 0.000 0.515 176 Y N 3.439 123.690 120.300 -0.082 0.000 2.497 176 Y HA 0.177 4.731 4.550 0.006 0.000 0.292 176 Y C 1.972 177.856 175.900 -0.028 0.000 1.137 176 Y CA -0.593 57.480 58.100 -0.045 0.000 1.285 176 Y CB -1.035 37.407 38.460 -0.030 0.000 0.991 176 Y HN 0.449 nan 8.280 nan 0.000 0.556 180 D N 1.004 121.407 120.400 0.005 0.000 2.144 180 D HA -0.038 4.606 4.640 0.007 0.000 0.199 180 D C 1.636 177.935 176.300 -0.001 0.000 0.984 180 D CA 1.885 55.887 54.000 0.002 0.000 0.834 180 D CB -0.215 40.583 40.800 -0.003 0.000 0.955 180 D HN 0.713 nan 8.370 nan 0.000 0.465 181 E N 0.307 120.506 120.200 -0.003 0.000 2.077 181 E HA -0.128 4.226 4.350 0.007 0.000 0.193 181 E C 1.885 178.483 176.600 -0.003 0.000 0.989 181 E CA 0.497 56.893 56.400 -0.007 0.000 0.800 181 E CB -0.318 29.379 29.700 -0.006 0.000 0.746 181 E HN 0.179 nan 8.360 nan 0.000 0.452 182 L N 0.077 121.303 121.223 0.005 0.000 2.109 182 L HA -0.053 4.291 4.340 0.007 0.000 0.207 182 L C 2.102 178.983 176.870 0.019 0.000 1.086 182 L CA 1.966 56.813 54.840 0.012 0.000 0.760 182 L CB -0.799 41.270 42.059 0.015 0.000 0.910 182 L HN 0.128 nan 8.230 nan 0.000 0.437 183 T N -0.127 114.439 114.554 0.019 0.000 2.746 183 T HA -0.180 4.174 4.350 0.007 0.000 0.267 183 T C 1.764 176.479 174.700 0.025 0.000 1.039 183 T CA 1.697 63.815 62.100 0.030 0.000 1.142 183 T CB -0.370 68.516 68.868 0.031 0.000 0.866 183 T HN 0.324 nan 8.240 nan 0.000 0.444 184 L N 1.005 122.231 121.223 0.005 0.000 1.994 184 L HA 0.018 4.362 4.340 0.007 0.000 0.208 184 L C 2.579 179.436 176.870 -0.021 0.000 1.071 184 L CA 2.005 56.837 54.840 -0.013 0.000 0.745 184 L CB -1.183 40.856 42.059 -0.033 0.000 0.892 184 L HN 0.157 nan 8.230 nan 0.000 0.431 185 S N -1.265 114.421 115.700 -0.023 0.000 2.356 185 S HA -0.210 4.264 4.470 0.007 0.000 0.223 185 S C 2.058 176.644 174.600 -0.022 0.000 1.032 185 S CA 2.025 60.203 58.200 -0.037 0.000 1.005 185 S CB -0.710 62.476 63.200 -0.023 0.000 0.867 185 S HN 0.810 nan 8.310 nan 0.000 0.449 186 T N -1.233 113.332 114.554 0.019 0.000 2.867 186 T HA 0.062 4.416 4.350 0.007 0.000 0.268 186 T C 1.952 176.678 174.700 0.043 0.000 1.057 186 T CA 1.421 63.550 62.100 0.048 0.000 1.136 186 T CB -1.148 67.770 68.868 0.083 0.000 0.874 186 T HN 0.392 nan 8.240 nan 0.000 0.466 187 G N 0.864 109.693 108.800 0.047 0.000 2.408 187 G HA2 -0.083 3.882 3.960 0.007 0.000 0.217 187 G HA3 -0.083 3.882 3.960 0.007 0.000 0.217 187 G C 1.600 176.526 174.900 0.044 0.000 1.150 187 G CA 0.801 45.944 45.100 0.071 0.000 0.776 187 G HN 0.494 nan 8.290 nan 0.000 0.542 188 V N 0.955 120.864 119.914 -0.008 0.000 2.667 188 V HA -0.091 4.033 4.120 0.007 0.000 0.252 188 V C 2.420 178.442 176.094 -0.121 0.000 1.065 188 V CA 1.906 64.175 62.300 -0.051 0.000 1.083 188 V CB -0.008 31.756 31.823 -0.097 0.000 0.692 188 V HN 0.363 nan 8.190 nan 0.000 0.468 189 D N 0.829 121.137 120.400 -0.153 0.000 2.097 189 D HA -0.130 4.514 4.640 0.007 0.000 0.197 189 D C 2.181 178.244 176.300 -0.394 0.000 0.984 189 D CA 1.625 55.455 54.000 -0.283 0.000 0.826 189 D CB -0.079 40.627 40.800 -0.158 0.000 0.973 189 D HN 0.334 nan 8.370 nan 0.000 0.460 190 A N 0.637 123.356 122.820 -0.168 0.000 1.908 190 A HA -0.127 4.197 4.320 0.007 0.000 0.218 190 A C 2.457 180.056 177.584 0.025 0.000 1.181 190 A CA 1.468 53.480 52.037 -0.041 0.000 0.627 190 A CB -1.081 17.975 19.000 0.094 0.000 0.818 190 A HN 0.433 nan 8.150 nan 0.000 0.445 191 L N 0.498 121.743 121.223 0.037 0.000 2.012 191 L HA -0.229 4.115 4.340 0.007 0.000 0.210 191 L C 2.874 179.767 176.870 0.040 0.000 1.073 191 L CA 2.431 57.318 54.840 0.078 0.000 0.748 191 L CB -0.361 41.728 42.059 0.050 0.000 0.891 191 L HN 0.576 nan 8.230 nan 0.000 0.431 192 S N -1.728 113.963 115.700 -0.016 0.000 2.382 192 S HA -0.272 4.202 4.470 0.007 0.000 0.228 192 S C 1.745 176.459 174.600 0.190 0.000 1.027 192 S CA 1.387 59.617 58.200 0.050 0.000 0.991 192 S CB -1.065 62.157 63.200 0.036 0.000 0.823 192 S HN 0.664 nan 8.310 nan 0.000 0.469 193 H N 1.524 120.678 119.070 0.140 0.000 2.321 193 H HA 0.079 4.638 4.556 0.006 0.000 0.300 193 H C 2.677 178.058 175.328 0.087 0.000 1.087 193 H CA 0.932 57.035 56.048 0.092 0.000 1.319 193 H CB -0.273 29.557 29.762 0.112 0.000 1.379 193 H HN 0.601 nan 8.280 nan 0.000 0.501 194 A N 0.631 123.591 122.820 0.232 0.000 1.898 194 A HA -0.124 4.200 4.320 0.007 0.000 0.216 194 A C 2.622 180.310 177.584 0.174 0.000 1.181 194 A CA 1.444 53.586 52.037 0.174 0.000 0.620 194 A CB -0.750 18.338 19.000 0.147 0.000 0.819 194 A HN 0.191 nan 8.150 nan 0.000 0.442 195 V N 0.147 120.157 119.914 0.160 0.000 2.307 195 V HA -0.256 3.868 4.120 0.007 0.000 0.245 195 V C 2.421 178.617 176.094 0.169 0.000 1.045 195 V CA 2.282 64.678 62.300 0.159 0.000 1.024 195 V CB -0.870 30.998 31.823 0.074 0.000 0.651 195 V HN 0.634 nan 8.190 nan 0.000 0.449 196 E N 0.266 120.546 120.200 0.133 0.000 2.110 196 E HA -0.147 4.207 4.350 0.007 0.000 0.193 196 E C 2.301 178.956 176.600 0.093 0.000 0.988 196 E CA 1.190 57.651 56.400 0.100 0.000 0.804 196 E CB -0.460 29.289 29.700 0.082 0.000 0.745 196 E HN 0.651 nan 8.360 nan 0.000 0.458 197 G N 0.390 109.257 108.800 0.113 0.000 2.408 197 G HA2 -0.286 3.678 3.960 0.007 0.000 0.217 197 G HA3 -0.286 3.678 3.960 0.007 0.000 0.217 197 G C 1.366 176.341 174.900 0.126 0.000 1.150 197 G CA 0.593 45.752 45.100 0.099 0.000 0.776 197 G HN 0.255 nan 8.290 nan 0.000 0.542 198 Y N 0.965 121.286 120.300 0.035 0.000 2.263 198 Y HA 0.121 4.673 4.550 0.002 0.000 0.292 198 Y C 2.373 178.286 175.900 0.022 0.000 1.130 198 Y CA 1.067 59.182 58.100 0.025 0.000 1.179 198 Y CB -0.031 38.450 38.460 0.036 0.000 0.998 198 Y HN 0.095 nan 8.280 nan 0.000 0.532 199 L N -0.710 120.542 121.223 0.048 0.000 2.446 199 L HA 0.038 4.382 4.340 0.007 0.000 0.219 199 L C 1.366 178.218 176.870 -0.031 0.000 1.116 199 L CA 0.288 55.110 54.840 -0.029 0.000 0.844 199 L CB -0.457 41.643 42.059 0.068 0.000 0.970 199 L HN 0.018 nan 8.230 nan 0.000 0.457 200 S N 0.249 115.943 115.700 -0.010 0.000 2.563 200 S HA 0.016 4.490 4.470 0.007 0.000 0.284 200 S C 1.410 175.999 174.600 -0.019 0.000 1.331 200 S CA -0.247 57.951 58.200 -0.003 0.000 1.047 200 S CB 0.768 63.971 63.200 0.005 0.000 0.859 200 S HN 0.231 nan 8.310 nan 0.000 0.514 201 R N 2.198 122.699 120.500 0.001 0.000 2.241 201 R HA 0.006 4.350 4.340 0.007 0.000 0.224 201 R C 1.312 177.616 176.300 0.006 0.000 1.101 201 R CA 1.097 57.199 56.100 0.004 0.000 0.995 201 R CB -0.073 30.240 30.300 0.021 0.000 0.870 201 R HN 0.602 nan 8.270 nan 0.000 0.463 202 K N 0.504 120.909 120.400 0.009 0.000 2.437 202 K HA 0.072 4.396 4.320 0.007 0.000 0.198 202 K C 0.381 176.990 176.600 0.015 0.000 1.024 202 K CA -0.144 56.158 56.287 0.025 0.000 1.148 202 K CB 0.661 33.180 32.500 0.032 0.000 0.860 202 K HN -0.050 nan 8.250 nan 0.000 0.515 203 S N 1.669 117.355 115.700 -0.023 0.000 2.558 203 S HA 0.011 4.486 4.470 0.007 0.000 0.288 203 S C 0.207 174.753 174.600 -0.090 0.000 1.318 203 S CA -0.090 58.074 58.200 -0.059 0.000 1.056 203 S CB 0.409 63.532 63.200 -0.128 0.000 0.853 203 S HN 0.370 nan 8.310 nan 0.000 0.505 204 T N 2.106 116.572 114.554 -0.147 0.000 2.901 204 T HA 0.588 4.942 4.350 0.007 0.000 0.293 204 T C -2.477 171.953 174.700 -0.450 0.000 1.084 204 T CA -1.751 60.128 62.100 -0.369 0.000 1.008 204 T CB 1.334 69.984 68.868 -0.364 0.000 1.170 204 T HN 0.296 nan 8.240 nan 0.000 0.509 205 P HA 0.039 nan 4.420 nan 0.000 0.215 205 P C -1.575 175.512 177.300 -0.356 0.000 1.157 205 P CA 1.312 64.116 63.100 -0.492 0.000 0.868 205 P CB -1.053 30.317 31.700 -0.550 0.000 0.788 206 P HA -0.141 nan 4.420 nan 0.000 0.216 206 P C 1.777 179.042 177.300 -0.058 0.000 1.153 206 P CA 1.917 64.875 63.100 -0.237 0.000 0.848 206 P CB -0.608 30.931 31.700 -0.269 0.000 0.787 207 S N -1.161 114.539 115.700 0.000 0.000 2.402 207 S HA -0.151 4.323 4.470 0.007 0.000 0.229 207 S C 1.711 176.349 174.600 0.063 0.000 1.021 207 S CA 1.327 59.570 58.200 0.072 0.000 0.974 207 S CB -1.325 61.921 63.200 0.077 0.000 0.800 207 S HN 0.011 nan 8.310 nan 0.000 0.484 208 D N 2.469 122.889 120.400 0.033 0.000 2.117 208 D HA 0.087 4.731 4.640 0.007 0.000 0.197 208 D C 2.307 178.663 176.300 0.093 0.000 0.987 208 D CA 1.436 55.528 54.000 0.154 0.000 0.829 208 D CB -0.729 40.140 40.800 0.115 0.000 0.961 208 D HN 0.523 nan 8.370 nan 0.000 0.460 209 A N 0.560 123.384 122.820 0.007 0.000 1.883 209 A HA -0.154 4.170 4.320 0.007 0.000 0.217 209 A C 2.380 179.951 177.584 -0.021 0.000 1.186 209 A CA 1.126 53.149 52.037 -0.023 0.000 0.624 209 A CB -0.843 18.120 19.000 -0.061 0.000 0.822 209 A HN 0.235 nan 8.150 nan 0.000 0.444 210 L N -0.945 120.277 121.223 -0.001 0.000 2.093 210 L HA -0.147 4.197 4.340 0.007 0.000 0.208 210 L C 3.069 179.948 176.870 0.014 0.000 1.085 210 L CA 0.966 55.811 54.840 0.009 0.000 0.755 210 L CB -0.531 41.556 42.059 0.046 0.000 0.904 210 L HN 0.430 nan 8.230 nan 0.000 0.435 211 A N 0.310 123.153 122.820 0.038 0.000 1.898 211 A HA -0.154 4.170 4.320 0.007 0.000 0.216 211 A C 2.238 179.779 177.584 -0.071 0.000 1.181 211 A CA 1.381 53.439 52.037 0.035 0.000 0.620 211 A CB -0.609 18.466 19.000 0.125 0.000 0.819 211 A HN 0.328 nan 8.150 nan 0.000 0.442 212 I N -0.677 119.813 120.570 -0.133 0.000 2.179 212 I HA -0.253 3.921 4.170 0.007 0.000 0.242 212 I C 2.588 178.612 176.117 -0.155 0.000 1.088 212 I CA 1.880 63.045 61.300 -0.225 0.000 1.357 212 I CB -0.259 37.625 38.000 -0.194 0.000 1.051 212 I HN 0.416 nan 8.210 nan 0.000 0.409 213 E N 1.653 121.793 120.200 -0.099 0.000 2.077 213 E HA -0.075 4.279 4.350 0.007 0.000 0.193 213 E C 1.214 177.772 176.600 -0.071 0.000 0.989 213 E CA 1.008 57.357 56.400 -0.084 0.000 0.800 213 E CB -0.147 29.515 29.700 -0.064 0.000 0.746 213 E HN 0.430 nan 8.360 nan 0.000 0.452 217 I N 2.093 122.613 120.570 -0.083 0.000 2.179 217 I HA -0.242 3.932 4.170 0.007 0.000 0.242 217 I C 2.252 178.373 176.117 0.007 0.000 1.088 217 I CA 1.604 62.886 61.300 -0.030 0.000 1.357 217 I CB -0.202 37.793 38.000 -0.009 0.000 1.051 217 I HN 0.145 nan 8.210 nan 0.000 0.409 218 I N -0.091 120.502 120.570 0.037 0.000 2.226 218 I HA -0.352 3.822 4.170 0.007 0.000 0.245 218 I C 2.713 178.923 176.117 0.156 0.000 1.100 218 I CA 1.449 62.833 61.300 0.139 0.000 1.374 218 I CB -0.730 37.412 38.000 0.237 0.000 1.057 218 I HN 0.380 nan 8.210 nan 0.000 0.413 219 H N 2.064 121.032 119.070 -0.169 0.000 2.352 219 H HA -0.136 4.425 4.556 0.007 0.000 0.299 219 H C 2.259 177.560 175.328 -0.046 0.000 1.097 219 H CA 1.601 57.454 56.048 -0.324 0.000 1.311 219 H CB 0.156 29.428 29.762 -0.818 0.000 1.377 219 H HN 0.273 nan 8.280 nan 0.000 0.504 220 R N -0.259 120.124 120.500 -0.195 0.000 2.153 220 R HA 0.002 4.346 4.340 0.007 0.000 0.218 220 R C 1.493 177.752 176.300 -0.068 0.000 1.072 220 R CA 0.928 56.920 56.100 -0.179 0.000 0.990 220 R CB 0.172 30.421 30.300 -0.085 0.000 0.889 220 R HN 0.479 nan 8.270 nan 0.000 0.452 221 N N -0.109 118.595 118.700 0.006 0.000 2.332 221 N HA -0.028 4.716 4.740 0.007 0.000 0.190 221 N C 1.511 177.072 175.510 0.085 0.000 1.117 221 N CA 0.054 53.131 53.050 0.045 0.000 0.883 221 N CB 0.347 38.869 38.487 0.058 0.000 1.089 221 N HN 0.021 nan 8.380 nan 0.000 0.480 222 L N 2.953 124.266 121.223 0.150 0.000 2.012 222 L HA -0.015 4.329 4.340 0.007 0.000 0.210 222 L C -0.938 175.979 176.870 0.078 0.000 1.073 222 L CA 2.178 57.111 54.840 0.155 0.000 0.748 222 L CB -1.344 40.876 42.059 0.268 0.000 0.891 222 L HN -0.027 nan 8.230 nan 0.000 0.431 223 P HA -0.187 nan 4.420 nan 0.000 0.215 223 P C 1.422 178.721 177.300 -0.001 0.000 1.157 223 P CA 1.777 64.872 63.100 -0.010 0.000 0.868 223 P CB -0.030 31.658 31.700 -0.019 0.000 0.788 224 K N -0.660 119.745 120.400 0.009 0.000 2.097 224 K HA -0.047 4.277 4.320 0.007 0.000 0.205 224 K C 2.135 178.741 176.600 0.011 0.000 1.050 224 K CA 1.356 57.646 56.287 0.004 0.000 0.938 224 K CB -0.601 31.901 32.500 0.003 0.000 0.718 224 K HN 0.035 nan 8.250 nan 0.000 0.442 225 A N 1.622 124.461 122.820 0.032 0.000 1.877 225 A HA -0.157 4.167 4.320 0.007 0.000 0.216 225 A C 2.112 179.714 177.584 0.030 0.000 1.186 225 A CA 1.298 53.361 52.037 0.044 0.000 0.620 225 A CB -0.611 18.434 19.000 0.075 0.000 0.822 225 A HN 0.171 nan 8.150 nan 0.000 0.443 226 I N -0.229 120.354 120.570 0.021 0.000 2.264 226 I HA -0.280 3.894 4.170 0.007 0.000 0.248 226 I C 2.239 178.355 176.117 -0.001 0.000 1.111 226 I CA 1.661 62.965 61.300 0.007 0.000 1.382 226 I CB -0.419 37.575 38.000 -0.010 0.000 1.060 226 I HN 0.426 nan 8.210 nan 0.000 0.418 227 E N 0.327 120.523 120.200 -0.006 0.000 2.418 227 E HA -0.047 4.307 4.350 0.007 0.000 0.197 227 E C 1.485 178.077 176.600 -0.014 0.000 1.026 227 E CA 0.641 57.034 56.400 -0.011 0.000 0.862 227 E CB 0.048 29.739 29.700 -0.015 0.000 0.799 227 E HN 0.657 nan 8.360 nan 0.000 0.518 228 G N 1.798 110.592 108.800 -0.011 0.000 2.163 228 G HA2 -0.245 3.719 3.960 0.007 0.000 0.213 228 G HA3 -0.245 3.719 3.960 0.007 0.000 0.213 228 G C 0.021 174.887 174.900 -0.057 0.000 0.991 228 G CA -0.150 44.935 45.100 -0.025 0.000 0.653 228 G HN 0.279 nan 8.290 nan 0.000 0.518 229 N N 0.736 119.411 118.700 -0.043 0.000 2.438 229 N HA 0.139 4.883 4.740 0.007 0.000 0.267 229 N C 1.773 177.230 175.510 -0.088 0.000 1.222 229 N CA 0.025 53.039 53.050 -0.060 0.000 0.930 229 N CB 0.270 38.740 38.487 -0.029 0.000 1.083 229 N HN 0.452 nan 8.380 nan 0.000 0.476 230 R N 2.733 123.117 120.500 -0.195 0.000 2.081 230 R HA -0.174 4.170 4.340 0.007 0.000 0.235 230 R C 1.695 177.948 176.300 -0.078 0.000 1.131 230 R CA 1.348 57.238 56.100 -0.349 0.000 0.960 230 R CB -0.117 29.803 30.300 -0.634 0.000 0.856 230 R HN 0.725 nan 8.270 nan 0.000 0.436 231 E N 0.782 120.963 120.200 -0.032 0.000 2.085 231 E HA -0.199 4.155 4.350 0.007 0.000 0.194 231 E C 1.905 178.553 176.600 0.080 0.000 0.994 231 E CA 1.265 57.692 56.400 0.045 0.000 0.801 231 E CB -0.030 29.683 29.700 0.022 0.000 0.743 231 E HN 0.359 nan 8.360 nan 0.000 0.453 232 A N 1.195 124.047 122.820 0.054 0.000 1.930 232 A HA -0.137 4.187 4.320 0.007 0.000 0.217 232 A C 2.162 179.818 177.584 0.121 0.000 1.175 232 A CA 1.233 53.313 52.037 0.071 0.000 0.627 232 A CB -0.386 18.640 19.000 0.044 0.000 0.815 232 A HN 0.179 nan 8.150 nan 0.000 0.443 233 R N -0.558 120.028 120.500 0.143 0.000 2.115 233 R HA -0.096 4.248 4.340 0.007 0.000 0.230 233 R C 2.292 178.761 176.300 0.281 0.000 1.111 233 R CA 1.458 57.682 56.100 0.207 0.000 0.976 233 R CB -0.241 30.217 30.300 0.262 0.000 0.870 233 R HN 0.606 nan 8.270 nan 0.000 0.445 234 K N 1.007 121.605 120.400 0.330 0.000 2.057 234 K HA -0.096 4.228 4.320 0.007 0.000 0.207 234 K C 0.587 177.406 176.600 0.364 0.000 1.049 234 K CA 1.124 57.651 56.287 0.400 0.000 0.931 234 K CB 0.196 32.916 32.500 0.367 0.000 0.714 234 K HN -0.134 nan 8.250 nan 0.000 0.440 238 V N 1.354 121.434 119.914 0.277 0.000 2.295 238 V HA -0.209 3.915 4.120 0.007 0.000 0.246 238 V C 2.657 178.747 176.094 -0.007 0.000 1.049 238 V CA 2.368 64.625 62.300 -0.072 0.000 1.024 238 V CB -1.275 30.407 31.823 -0.236 0.000 0.648 238 V HN 0.390 nan 8.190 nan 0.000 0.447 239 A N 0.736 123.594 122.820 0.064 0.000 1.933 239 A HA -0.216 4.108 4.320 0.007 0.000 0.218 239 A C 2.531 180.179 177.584 0.106 0.000 1.175 239 A CA 2.320 54.400 52.037 0.072 0.000 0.628 239 A CB -0.764 18.292 19.000 0.093 0.000 0.814 239 A HN 0.698 nan 8.150 nan 0.000 0.444 240 S N -1.068 114.723 115.700 0.151 0.000 2.382 240 S HA -0.217 4.257 4.470 0.007 0.000 0.228 240 S C 2.038 176.717 174.600 0.132 0.000 1.027 240 S CA 1.237 59.543 58.200 0.177 0.000 0.991 240 S CB -1.416 61.933 63.200 0.249 0.000 0.823 240 S HN 0.694 nan 8.310 nan 0.000 0.469 241 C N 1.541 120.872 119.300 0.053 0.000 2.476 241 C HA 0.201 4.665 4.460 0.007 0.000 0.278 241 C C 2.646 177.653 174.990 0.027 0.000 1.274 241 C CA 0.490 59.511 59.018 0.005 0.000 1.713 241 C CB -1.676 26.027 27.740 -0.063 0.000 2.039 241 C HN 0.677 nan 8.230 nan 0.000 0.484 242 L N 1.291 122.526 121.223 0.020 0.000 2.042 242 L HA -0.129 4.215 4.340 0.007 0.000 0.210 242 L C 3.008 179.920 176.870 0.070 0.000 1.076 242 L CA 1.823 56.680 54.840 0.028 0.000 0.749 242 L CB -0.891 41.174 42.059 0.010 0.000 0.893 242 L HN 0.456 nan 8.230 nan 0.000 0.432 243 A N 0.126 123.010 122.820 0.107 0.000 1.972 243 A HA 0.022 4.346 4.320 0.007 0.000 0.219 243 A C 1.603 179.279 177.584 0.153 0.000 1.169 243 A CA 1.144 53.277 52.037 0.159 0.000 0.635 243 A CB -1.085 18.050 19.000 0.224 0.000 0.810 243 A HN 0.401 nan 8.150 nan 0.000 0.446 247 I N 0.973 121.572 120.570 0.049 0.000 2.756 247 I HA 0.107 4.281 4.170 0.007 0.000 0.262 247 I C 2.036 178.244 176.117 0.151 0.000 1.225 247 I CA 1.813 63.141 61.300 0.046 0.000 1.472 247 I CB -0.409 37.537 38.000 -0.090 0.000 1.094 247 I HN 0.251 nan 8.210 nan 0.000 0.454 248 A N 0.861 123.722 122.820 0.068 0.000 2.121 248 A HA -0.088 4.236 4.320 0.007 0.000 0.218 248 A C 2.245 179.864 177.584 0.058 0.000 1.154 248 A CA 1.169 53.194 52.037 -0.020 0.000 0.679 248 A CB -0.254 18.761 19.000 0.025 0.000 0.795 248 A HN 0.566 nan 8.150 nan 0.000 0.458 249 Q N -1.163 118.669 119.800 0.054 0.000 2.390 249 Q HA -0.012 4.332 4.340 0.007 0.000 0.216 249 Q C 2.069 178.120 176.000 0.084 0.000 0.916 249 Q CA 1.874 57.709 55.803 0.053 0.000 0.911 249 Q CB -0.647 28.117 28.738 0.043 0.000 1.035 249 Q HN 0.784 nan 8.270 nan 0.000 0.541 250 T N -2.814 111.785 114.554 0.076 0.000 3.023 250 T HA 0.425 4.779 4.350 0.007 0.000 0.249 250 T C 1.032 175.746 174.700 0.024 0.000 1.050 250 T CA 0.653 62.783 62.100 0.051 0.000 1.088 250 T CB 0.414 69.303 68.868 0.036 0.000 0.946 250 T HN 0.416 nan 8.240 nan 0.000 0.480 251 G N 1.262 110.076 108.800 0.023 0.000 2.760 251 G HA2 0.059 4.023 3.960 0.007 0.000 0.246 251 G HA3 0.059 4.023 3.960 0.007 0.000 0.246 251 G C -0.115 174.703 174.900 -0.138 0.000 1.359 251 G CA -0.220 44.807 45.100 -0.122 0.000 0.861 251 G HN 1.163 nan 8.290 nan 0.000 0.541 252 T N -2.892 111.553 114.554 -0.182 0.000 2.889 252 T HA 0.899 5.253 4.350 0.007 0.000 0.278 252 T C 0.886 175.604 174.700 0.030 0.000 0.995 252 T CA 0.720 62.749 62.100 -0.119 0.000 0.966 252 T CB 1.598 70.285 68.868 -0.301 0.000 1.237 252 T HN 2.180 nan 8.240 nan 0.000 0.591 253 T N -1.693 112.888 114.554 0.046 0.000 2.804 253 T HA 0.462 4.816 4.350 0.007 0.000 0.272 253 T C 1.114 175.787 174.700 -0.045 0.000 0.986 253 T CA -0.757 61.360 62.100 0.029 0.000 0.999 253 T CB 0.479 69.340 68.868 -0.011 0.000 1.307 253 T HN 0.407 nan 8.240 nan 0.000 0.586 254 L N 1.070 122.189 121.223 -0.172 0.000 2.187 254 L HA 0.112 4.456 4.340 0.007 0.000 0.213 254 L C 2.723 179.403 176.870 -0.316 0.000 1.100 254 L CA 2.260 56.906 54.840 -0.324 0.000 0.765 254 L CB -1.441 40.280 42.059 -0.563 0.000 0.904 254 L HN 0.881 nan 8.230 nan 0.000 0.437 255 A N -1.294 121.406 122.820 -0.200 0.000 1.883 255 A HA -0.302 4.022 4.320 0.007 0.000 0.217 255 A C 2.164 179.604 177.584 -0.239 0.000 1.186 255 A CA 2.026 53.962 52.037 -0.168 0.000 0.624 255 A CB -0.950 18.014 19.000 -0.060 0.000 0.822 255 A HN 0.609 nan 8.150 nan 0.000 0.444 256 H N -0.488 118.380 119.070 -0.336 0.000 2.353 256 H HA 0.055 4.615 4.556 0.007 0.000 0.300 256 H C 2.453 177.188 175.328 -0.989 0.000 1.090 256 H CA 1.632 57.404 56.048 -0.460 0.000 1.327 256 H CB -0.295 29.335 29.762 -0.219 0.000 1.383 256 H HN 0.488 nan 8.280 nan 0.000 0.508 257 A N 0.466 122.737 122.820 -0.915 0.000 1.883 257 A HA -0.140 4.184 4.320 0.007 0.000 0.217 257 A C 2.359 179.613 177.584 -0.551 0.000 1.186 257 A CA 1.526 53.001 52.037 -0.938 0.000 0.624 257 A CB -0.841 17.674 19.000 -0.809 0.000 0.822 257 A HN 0.386 nan 8.150 nan 0.000 0.444 258 L N -0.810 120.170 121.223 -0.405 0.000 2.201 258 L HA -0.084 4.260 4.340 0.007 0.000 0.212 258 L C 2.642 179.407 176.870 -0.174 0.000 1.105 258 L CA 0.827 55.531 54.840 -0.227 0.000 0.775 258 L CB -0.655 41.178 42.059 -0.377 0.000 0.913 258 L HN 0.506 nan 8.230 nan 0.000 0.440 259 G N -1.300 107.307 108.800 -0.321 0.000 2.511 259 G HA2 -0.200 3.764 3.960 0.007 0.000 0.217 259 G HA3 -0.200 3.764 3.960 0.007 0.000 0.217 259 G C 1.334 176.154 174.900 -0.133 0.000 1.133 259 G CA 0.071 45.028 45.100 -0.238 0.000 0.792 259 G HN 0.312 nan 8.290 nan 0.000 0.539 260 Y N 1.652 121.880 120.300 -0.119 0.000 2.069 260 Y HA -0.187 4.367 4.550 0.007 0.000 0.278 260 Y C 0.710 176.488 175.900 -0.204 0.000 1.175 260 Y CA 1.351 59.386 58.100 -0.108 0.000 1.134 260 Y CB -0.882 37.534 38.460 -0.073 0.000 0.965 260 Y HN 0.270 nan 8.280 nan 0.000 0.498 261 P HA -0.163 nan 4.420 nan 0.000 0.220 261 P C 1.364 178.312 177.300 -0.585 0.000 1.148 261 P CA 1.461 64.245 63.100 -0.526 0.000 0.803 261 P CB -0.148 30.845 31.700 -1.178 0.000 0.782 262 L N -0.765 120.137 121.223 -0.535 0.000 2.131 262 L HA -0.116 4.228 4.340 0.007 0.000 0.210 262 L C 2.547 179.338 176.870 -0.131 0.000 1.092 262 L CA 1.741 56.379 54.840 -0.336 0.000 0.759 262 L CB -1.412 40.530 42.059 -0.196 0.000 0.903 262 L HN 0.039 nan 8.230 nan 0.000 0.435 263 T N -1.368 113.141 114.554 -0.075 0.000 2.770 263 T HA -0.131 4.223 4.350 0.007 0.000 0.258 263 T C 1.947 176.644 174.700 -0.005 0.000 1.039 263 T CA 1.828 63.928 62.100 -0.001 0.000 1.143 263 T CB -0.262 68.651 68.868 0.074 0.000 0.866 263 T HN 0.515 nan 8.240 nan 0.000 0.428 264 T N 0.592 115.133 114.554 -0.021 0.000 2.904 264 T HA 0.061 4.415 4.350 0.007 0.000 0.267 264 T C 1.643 176.347 174.700 0.007 0.000 1.059 264 T CA 0.942 63.036 62.100 -0.011 0.000 1.137 264 T CB -0.148 68.707 68.868 -0.022 0.000 0.879 264 T HN 0.426 nan 8.240 nan 0.000 0.467 265 E N 0.051 120.253 120.200 0.004 0.000 2.413 265 E HA 0.160 4.514 4.350 0.007 0.000 0.203 265 E C 1.284 177.944 176.600 0.100 0.000 0.957 265 E CA 0.061 56.511 56.400 0.083 0.000 0.950 265 E CB 0.469 30.291 29.700 0.202 0.000 0.957 265 E HN 0.194 nan 8.360 nan 0.000 0.497 266 K N -0.315 120.121 120.400 0.060 0.000 2.447 266 K HA 0.189 4.513 4.320 0.007 0.000 0.205 266 K C 0.701 177.325 176.600 0.040 0.000 1.059 266 K CA 0.431 56.762 56.287 0.074 0.000 1.065 266 K CB 1.417 33.980 32.500 0.106 0.000 0.885 266 K HN 0.205 nan 8.250 nan 0.000 0.545 267 G N 2.193 111.008 108.800 0.026 0.000 2.203 267 G HA2 -0.238 3.726 3.960 0.007 0.000 0.263 267 G HA3 -0.238 3.726 3.960 0.007 0.000 0.263 267 G C 0.168 175.078 174.900 0.015 0.000 1.012 267 G CA -0.005 45.108 45.100 0.021 0.000 0.749 267 G HN 0.195 nan 8.290 nan 0.000 0.512 268 I N 0.728 121.302 120.570 0.006 0.000 2.416 268 I HA 0.191 4.366 4.170 0.007 0.000 0.288 268 I C 1.176 177.294 176.117 0.002 0.000 1.051 268 I CA -0.652 60.645 61.300 -0.005 0.000 1.375 268 I CB 0.765 38.752 38.000 -0.023 0.000 1.407 268 I HN 0.109 nan 8.210 nan 0.000 0.516 269 K N 4.355 124.756 120.400 0.001 0.000 2.527 269 K HA -0.123 4.201 4.320 0.007 0.000 0.278 269 K C 1.241 177.856 176.600 0.025 0.000 0.981 269 K CA 0.127 56.429 56.287 0.024 0.000 1.009 269 K CB 0.506 33.012 32.500 0.011 0.000 0.895 269 K HN 0.468 nan 8.250 nan 0.000 0.493 270 H N 2.675 121.736 119.070 -0.015 0.000 2.292 270 H HA -0.202 4.358 4.556 0.007 0.000 0.292 270 H C 1.843 177.114 175.328 -0.094 0.000 1.100 270 H CA 2.568 58.601 56.048 -0.026 0.000 1.238 270 H CB -0.427 29.354 29.762 0.032 0.000 1.355 270 H HN 0.846 nan 8.280 nan 0.000 0.484 271 G N 0.202 108.827 108.800 -0.291 0.000 2.440 271 G HA2 -0.273 3.691 3.960 0.007 0.000 0.218 271 G HA3 -0.273 3.691 3.960 0.007 0.000 0.218 271 G C 1.659 176.375 174.900 -0.305 0.000 1.154 271 G CA 0.993 45.871 45.100 -0.369 0.000 0.767 271 G HN 0.464 nan 8.290 nan 0.000 0.552 272 K N 0.614 120.891 120.400 -0.206 0.000 2.097 272 K HA 0.093 4.417 4.320 0.007 0.000 0.205 272 K C 2.952 179.415 176.600 -0.229 0.000 1.050 272 K CA 0.880 57.045 56.287 -0.203 0.000 0.938 272 K CB -0.205 32.209 32.500 -0.143 0.000 0.718 272 K HN 0.269 nan 8.250 nan 0.000 0.442 273 A N 1.199 123.897 122.820 -0.202 0.000 1.877 273 A HA -0.162 4.162 4.320 0.007 0.000 0.216 273 A C 2.266 179.707 177.584 -0.238 0.000 1.186 273 A CA 2.079 54.008 52.037 -0.179 0.000 0.620 273 A CB -1.000 17.923 19.000 -0.128 0.000 0.822 273 A HN 0.240 nan 8.150 nan 0.000 0.443 274 T N 0.164 114.497 114.554 -0.368 0.000 2.737 274 T HA 0.118 4.472 4.350 0.007 0.000 0.265 274 T C 1.372 175.913 174.700 -0.265 0.000 1.038 274 T CA 0.864 62.724 62.100 -0.399 0.000 1.144 274 T CB -0.792 67.684 68.868 -0.653 0.000 0.866 274 T HN 0.635 nan 8.240 nan 0.000 0.434 278 L N 2.372 123.584 121.223 -0.019 0.000 1.997 278 L HA 0.025 4.369 4.340 0.007 0.000 0.216 278 L C 0.027 176.843 176.870 -0.090 0.000 1.074 278 L CA 3.606 58.413 54.840 -0.055 0.000 0.763 278 L CB -1.588 40.420 42.059 -0.085 0.000 0.890 278 L HN 0.337 nan 8.230 nan 0.000 0.434 279 P HA -0.142 nan 4.420 nan 0.000 0.218 279 P C 1.383 178.422 177.300 -0.435 0.000 1.149 279 P CA 1.622 64.492 63.100 -0.384 0.000 0.817 279 P CB -0.141 31.201 31.700 -0.596 0.000 0.785 280 F N -1.666 118.313 119.950 0.049 0.000 2.416 280 F HA -0.014 4.518 4.527 0.008 0.000 0.296 280 F C 1.589 177.430 175.800 0.068 0.000 1.099 280 F CA 0.046 58.073 58.000 0.045 0.000 1.427 280 F CB -0.840 38.183 39.000 0.037 0.000 1.079 280 F HN -0.311 nan 8.300 nan 0.000 0.536 287 E N 1.464 121.648 120.200 -0.027 0.000 2.268 287 E HA -0.173 4.181 4.350 0.007 0.000 0.195 287 E C 1.538 178.126 176.600 -0.021 0.000 0.995 287 E CA 1.142 57.521 56.400 -0.035 0.000 0.836 287 E CB 0.232 29.892 29.700 -0.067 0.000 0.763 287 E HN 0.298 nan 8.360 nan 0.000 0.491 288 E N 0.571 120.765 120.200 -0.010 0.000 2.306 288 E HA 0.050 4.404 4.350 0.007 0.000 0.201 288 E C 0.762 177.362 176.600 -0.000 0.000 0.874 288 E CA 0.086 56.486 56.400 -0.001 0.000 0.972 288 E CB 0.669 30.377 29.700 0.012 0.000 0.957 288 E HN 0.230 nan 8.360 nan 0.000 0.492 289 I N -1.457 119.115 120.570 0.003 0.000 2.954 289 I HA 0.401 4.575 4.170 0.007 0.000 0.312 289 I C -2.175 173.946 176.117 0.006 0.000 1.391 289 I CA -1.722 59.575 61.300 -0.004 0.000 0.906 289 I CB 1.325 39.314 38.000 -0.019 0.000 2.079 289 I HN -0.151 nan 8.210 nan 0.000 0.618 290 P HA -0.149 nan 4.420 nan 0.000 0.216 290 P C 0.994 178.307 177.300 0.020 0.000 1.150 290 P CA 1.541 64.649 63.100 0.013 0.000 0.837 290 P CB 0.517 32.220 31.700 0.006 0.000 0.786 291 E N 0.679 120.887 120.200 0.015 0.000 2.051 291 E HA -0.139 4.215 4.350 0.007 0.000 0.192 291 E C 2.193 178.825 176.600 0.054 0.000 0.991 291 E CA 1.342 57.755 56.400 0.022 0.000 0.799 291 E CB -0.641 29.065 29.700 0.010 0.000 0.748 291 E HN 0.291 nan 8.360 nan 0.000 0.449 292 K N 0.161 120.591 120.400 0.050 0.000 2.097 292 K HA -0.067 4.257 4.320 0.007 0.000 0.205 292 K C 2.079 178.787 176.600 0.180 0.000 1.050 292 K CA 0.976 57.335 56.287 0.120 0.000 0.938 292 K CB -0.097 32.368 32.500 -0.057 0.000 0.718 292 K HN 0.003 nan 8.250 nan 0.000 0.442 293 V N 1.986 121.961 119.914 0.102 0.000 2.343 293 V HA -0.261 3.863 4.120 0.007 0.000 0.247 293 V C 2.190 178.339 176.094 0.092 0.000 1.051 293 V CA 1.924 64.281 62.300 0.097 0.000 1.036 293 V CB -0.411 31.447 31.823 0.057 0.000 0.654 293 V HN 0.436 nan 8.190 nan 0.000 0.451 294 D N -0.167 120.277 120.400 0.074 0.000 2.144 294 D HA -0.179 4.465 4.640 0.007 0.000 0.199 294 D C 2.052 178.404 176.300 0.087 0.000 0.984 294 D CA 1.927 55.964 54.000 0.061 0.000 0.834 294 D CB 0.108 40.925 40.800 0.029 0.000 0.955 294 D HN 0.430 nan 8.370 nan 0.000 0.465 295 T N 0.200 114.818 114.554 0.107 0.000 2.746 295 T HA -0.104 4.250 4.350 0.007 0.000 0.267 295 T C 2.139 176.890 174.700 0.086 0.000 1.039 295 T CA 1.041 63.206 62.100 0.107 0.000 1.142 295 T CB -0.221 68.742 68.868 0.157 0.000 0.866 295 T HN 0.010 nan 8.240 nan 0.000 0.444 296 V N 2.503 122.489 119.914 0.121 0.000 2.295 296 V HA -0.181 3.944 4.120 0.007 0.000 0.246 296 V C 2.482 178.675 176.094 0.165 0.000 1.049 296 V CA 1.508 63.886 62.300 0.130 0.000 1.024 296 V CB -0.569 31.355 31.823 0.167 0.000 0.648 296 V HN 0.468 nan 8.190 nan 0.000 0.447 297 N N -0.436 118.336 118.700 0.120 0.000 2.166 297 N HA -0.210 4.534 4.740 0.007 0.000 0.186 297 N C 1.857 177.409 175.510 0.069 0.000 1.019 297 N CA 1.859 54.968 53.050 0.099 0.000 0.856 297 N CB -0.428 38.100 38.487 0.070 0.000 0.993 297 N HN 0.679 nan 8.380 nan 0.000 0.426 298 H N 1.001 120.048 119.070 -0.038 0.000 2.357 298 H HA 0.124 4.684 4.556 0.007 0.000 0.301 298 H C 2.125 177.324 175.328 -0.216 0.000 1.082 298 H CA 1.232 57.223 56.048 -0.095 0.000 1.342 298 H CB -0.282 29.434 29.762 -0.076 0.000 1.389 298 H HN 0.120 nan 8.280 nan 0.000 0.511 299 I N -0.558 119.832 120.570 -0.301 0.000 2.264 299 I HA -0.262 3.912 4.170 0.007 0.000 0.248 299 I C 0.965 176.436 176.117 -1.076 0.000 1.111 299 I CA 1.069 61.998 61.300 -0.618 0.000 1.382 299 I CB -0.206 37.463 38.000 -0.552 0.000 1.060 299 I HN 0.192 nan 8.210 nan 0.000 0.418 300 F N 0.627 120.192 119.950 -0.642 0.000 2.676 300 F HA 0.250 4.781 4.527 0.007 0.000 0.300 300 F C 1.598 177.039 175.800 -0.600 0.000 1.160 300 F CA 0.541 58.049 58.000 -0.819 0.000 1.401 300 F CB 0.002 38.672 39.000 -0.550 0.000 1.037 300 F HN 0.165 nan 8.300 nan 0.000 0.522 301 G N -0.391 108.091 108.800 -0.530 0.000 2.176 301 G HA2 -0.068 3.896 3.960 0.007 0.000 0.232 301 G HA3 -0.068 3.896 3.960 0.007 0.000 0.232 301 G C 1.110 175.974 174.900 -0.059 0.000 0.986 301 G CA -0.164 44.830 45.100 -0.178 0.000 0.643 301 G HN 1.038 nan 8.290 nan 0.000 0.522 302 G N -1.886 106.886 108.800 -0.047 0.000 2.545 302 G HA2 0.308 4.272 3.960 0.007 0.000 0.195 302 G HA3 0.308 4.272 3.960 0.007 0.000 0.195 302 G C 0.240 175.175 174.900 0.057 0.000 1.009 302 G CA 1.314 46.435 45.100 0.036 0.000 0.703 302 G HN 2.208 nan 8.290 nan 0.000 0.479 303 S N -0.254 115.490 115.700 0.073 0.000 2.652 303 S HA 0.508 4.982 4.470 0.007 0.000 0.273 303 S C 0.600 175.262 174.600 0.102 0.000 1.172 303 S CA 0.227 58.469 58.200 0.071 0.000 1.009 303 S CB 1.155 64.392 63.200 0.062 0.000 1.094 303 S HN 1.209 nan 8.310 nan 0.000 0.471 304 L N 5.961 127.209 121.223 0.042 0.000 2.093 304 L HA 0.164 4.508 4.340 0.007 0.000 0.208 304 L C 1.893 178.784 176.870 0.035 0.000 1.085 304 L CA 1.923 56.748 54.840 -0.026 0.000 0.755 304 L CB -0.736 41.197 42.059 -0.211 0.000 0.904 304 L HN 0.804 nan 8.230 nan 0.000 0.435 305 L N 0.136 121.348 121.223 -0.019 0.000 2.012 305 L HA -0.253 4.091 4.340 0.007 0.000 0.210 305 L C 2.595 179.507 176.870 0.069 0.000 1.073 305 L CA 2.308 57.133 54.840 -0.025 0.000 0.748 305 L CB -0.928 41.052 42.059 -0.133 0.000 0.891 305 L HN 0.431 nan 8.230 nan 0.000 0.431 306 K N -1.488 118.962 120.400 0.082 0.000 2.057 306 K HA -0.256 4.068 4.320 0.007 0.000 0.207 306 K C 2.248 178.942 176.600 0.156 0.000 1.049 306 K CA 1.785 58.133 56.287 0.102 0.000 0.931 306 K CB -0.466 32.094 32.500 0.100 0.000 0.714 306 K HN 0.338 nan 8.250 nan 0.000 0.440 307 F N 1.820 121.808 119.950 0.063 0.000 2.095 307 F HA -0.198 4.335 4.527 0.009 0.000 0.298 307 F C 1.682 177.521 175.800 0.066 0.000 1.104 307 F CA 1.494 59.552 58.000 0.097 0.000 1.232 307 F CB -0.188 38.908 39.000 0.160 0.000 0.987 307 F HN -0.029 nan 8.300 nan 0.000 0.475 308 L N -0.070 121.212 121.223 0.099 0.000 2.093 308 L HA -0.200 4.144 4.340 0.007 0.000 0.208 308 L C 2.454 179.355 176.870 0.052 0.000 1.085 308 L CA 1.415 56.256 54.840 0.001 0.000 0.755 308 L CB -0.716 41.396 42.059 0.089 0.000 0.904 308 L HN 0.077 nan 8.230 nan 0.000 0.435 309 K N 0.266 120.753 120.400 0.144 0.000 2.057 309 K HA -0.185 4.139 4.320 0.007 0.000 0.207 309 K C 1.932 178.557 176.600 0.041 0.000 1.049 309 K CA 1.424 57.801 56.287 0.149 0.000 0.931 309 K CB -0.097 32.447 32.500 0.073 0.000 0.714 309 K HN 0.369 nan 8.250 nan 0.000 0.440 310 E N 0.711 120.898 120.200 -0.022 0.000 2.265 310 E HA -0.144 4.210 4.350 0.007 0.000 0.196 310 E C 1.687 178.220 176.600 -0.112 0.000 0.996 310 E CA 0.682 57.046 56.400 -0.060 0.000 0.832 310 E CB -0.029 29.631 29.700 -0.068 0.000 0.756 310 E HN 0.284 nan 8.360 nan 0.000 0.491 311 L N -0.285 120.832 121.223 -0.177 0.000 2.554 311 L HA 0.081 4.425 4.340 0.007 0.000 0.226 311 L C 1.302 178.119 176.870 -0.088 0.000 1.137 311 L CA 0.352 55.082 54.840 -0.183 0.000 0.863 311 L CB -0.183 41.714 42.059 -0.270 0.000 0.985 311 L HN 0.245 nan 8.230 nan 0.000 0.451 312 G N 0.601 109.381 108.800 -0.033 0.000 2.198 312 G HA2 -0.313 3.651 3.960 0.007 0.000 0.257 312 G HA3 -0.313 3.651 3.960 0.007 0.000 0.257 312 G C 0.687 175.588 174.900 0.001 0.000 1.042 312 G CA 0.498 45.602 45.100 0.007 0.000 0.791 312 G HN 0.300 nan 8.290 nan 0.000 0.502 313 L N -0.629 120.583 121.223 -0.018 0.000 2.056 313 L HA 0.288 4.632 4.340 0.007 0.000 0.207 313 L C 1.596 178.362 176.870 -0.173 0.000 1.078 313 L CA 1.163 55.925 54.840 -0.131 0.000 0.749 313 L CB -0.309 41.602 42.059 -0.246 0.000 0.901 313 L HN 0.347 nan 8.230 nan 0.000 0.433 314 Y N 1.266 121.567 120.300 0.003 0.000 2.511 314 Y HA 0.177 4.731 4.550 0.006 0.000 0.332 314 Y C 0.628 176.540 175.900 0.021 0.000 1.177 314 Y CA 0.171 58.286 58.100 0.025 0.000 1.422 314 Y CB 0.074 38.563 38.460 0.047 0.000 1.271 314 Y HN 0.216 nan 8.280 nan 0.000 0.550 315 E N 1.978 122.254 120.200 0.125 0.000 2.263 315 E HA 0.272 4.626 4.350 0.007 0.000 0.264 315 E C -0.993 175.674 176.600 0.111 0.000 0.923 315 E CA -1.365 55.087 56.400 0.088 0.000 0.802 315 E CB 1.823 31.547 29.700 0.041 0.000 1.228 315 E HN 0.380 nan 8.360 nan 0.000 0.417 316 K N 1.786 122.235 120.400 0.081 0.000 2.276 316 K HA 0.298 4.622 4.320 0.007 0.000 0.285 316 K C -1.277 175.366 176.600 0.072 0.000 1.062 316 K CA -0.262 56.069 56.287 0.074 0.000 0.918 316 K CB 0.607 33.139 32.500 0.052 0.000 1.055 316 K HN 0.183 nan 8.250 nan 0.000 0.477 317 V N 3.222 123.187 119.914 0.085 0.000 2.588 317 V HA 0.433 4.557 4.120 0.007 0.000 0.304 317 V C -0.366 175.776 176.094 0.080 0.000 1.042 317 V CA -1.162 61.194 62.300 0.094 0.000 0.877 317 V CB 1.509 33.414 31.823 0.136 0.000 0.996 317 V HN 0.928 nan 8.190 nan 0.000 0.425 318 A N 4.636 127.495 122.820 0.065 0.000 2.354 318 A HA 0.718 5.042 4.320 0.007 0.000 0.281 318 A C -0.493 177.105 177.584 0.023 0.000 1.174 318 A CA -0.208 51.849 52.037 0.033 0.000 0.828 318 A CB 0.345 19.358 19.000 0.023 0.000 1.099 318 A HN 0.804 nan 8.150 nan 0.000 0.516 319 V N 3.249 123.143 119.914 -0.033 0.000 2.569 319 V HA 0.432 4.556 4.120 0.007 0.000 0.301 319 V C 0.365 176.347 176.094 -0.187 0.000 1.044 319 V CA -0.348 61.863 62.300 -0.148 0.000 0.874 319 V CB 1.791 33.501 31.823 -0.188 0.000 1.002 319 V HN 1.105 nan 8.190 nan 0.000 0.424 320 S N 2.626 118.187 115.700 -0.232 0.000 2.652 320 S HA 0.291 4.765 4.470 0.007 0.000 0.270 320 S C 1.457 175.910 174.600 -0.245 0.000 1.243 320 S CA 0.359 58.445 58.200 -0.191 0.000 0.999 320 S CB 1.613 64.718 63.200 -0.159 0.000 0.973 320 S HN 0.810 nan 8.310 nan 0.000 0.544 321 S N 0.519 116.114 115.700 -0.175 0.000 2.382 321 S HA -0.136 4.338 4.470 0.007 0.000 0.228 321 S C 1.523 176.001 174.600 -0.202 0.000 1.027 321 S CA 1.631 59.730 58.200 -0.168 0.000 0.991 321 S CB -0.854 62.281 63.200 -0.108 0.000 0.823 321 S HN 0.764 nan 8.310 nan 0.000 0.469 322 E N 1.374 121.461 120.200 -0.188 0.000 2.077 322 E HA -0.103 4.251 4.350 0.007 0.000 0.193 322 E C 2.118 178.548 176.600 -0.284 0.000 0.989 322 E CA 1.604 57.895 56.400 -0.182 0.000 0.800 322 E CB -0.312 29.307 29.700 -0.135 0.000 0.746 322 E HN 0.677 nan 8.360 nan 0.000 0.452 323 E N 0.027 119.978 120.200 -0.415 0.000 2.047 323 E HA -0.162 4.192 4.350 0.007 0.000 0.191 323 E C 2.057 177.975 176.600 -1.136 0.000 0.987 323 E CA 0.787 56.740 56.400 -0.745 0.000 0.799 323 E CB -0.196 29.004 29.700 -0.834 0.000 0.752 323 E HN 0.090 nan 8.360 nan 0.000 0.449 324 L N 1.796 122.478 121.223 -0.903 0.000 2.013 324 L HA -0.221 4.123 4.340 0.007 0.000 0.212 324 L C 2.003 178.662 176.870 -0.351 0.000 1.073 324 L CA 1.870 56.298 54.840 -0.688 0.000 0.753 324 L CB -0.305 41.528 42.059 -0.376 0.000 0.890 324 L HN -0.010 nan 8.230 nan 0.000 0.432 325 E N -0.098 119.954 120.200 -0.247 0.000 2.153 325 E HA -0.261 4.094 4.350 0.007 0.000 0.194 325 E C 2.166 178.729 176.600 -0.062 0.000 0.988 325 E CA 1.198 57.535 56.400 -0.106 0.000 0.811 325 E CB -0.251 29.398 29.700 -0.086 0.000 0.746 325 E HN 0.592 nan 8.360 nan 0.000 0.466 326 K N -0.178 120.145 120.400 -0.128 0.000 2.057 326 K HA -0.136 4.188 4.320 0.007 0.000 0.206 326 K C 1.895 178.594 176.600 0.165 0.000 1.050 326 K CA 1.169 57.453 56.287 -0.005 0.000 0.935 326 K CB -0.066 32.418 32.500 -0.028 0.000 0.715 326 K HN 0.064 nan 8.250 nan 0.000 0.439 327 W N 0.753 122.011 121.300 -0.070 0.000 2.388 327 W HA -0.093 4.571 4.660 0.007 0.000 0.294 327 W C 2.044 178.618 176.519 0.092 0.000 1.212 327 W CA 0.169 57.480 57.345 -0.055 0.000 1.271 327 W CB -1.116 28.132 29.460 -0.353 0.000 1.126 327 W HN -0.086 nan 8.180 nan 0.000 0.535 328 V N 0.517 120.609 119.914 0.296 0.000 2.343 328 V HA -0.261 3.864 4.120 0.007 0.000 0.247 328 V C 2.518 178.728 176.094 0.192 0.000 1.051 328 V CA 2.254 64.720 62.300 0.276 0.000 1.036 328 V CB -0.713 31.221 31.823 0.186 0.000 0.654 328 V HN 0.075 nan 8.190 nan 0.000 0.451 329 E N 0.726 121.012 120.200 0.142 0.000 2.077 329 E HA -0.240 4.114 4.350 0.007 0.000 0.193 329 E C 2.254 178.924 176.600 0.117 0.000 0.989 329 E CA 1.596 58.060 56.400 0.107 0.000 0.800 329 E CB -0.085 29.661 29.700 0.076 0.000 0.746 329 E HN 0.590 nan 8.360 nan 0.000 0.452 330 K N -0.648 119.839 120.400 0.144 0.000 2.057 330 K HA -0.062 4.262 4.320 0.007 0.000 0.206 330 K C 2.193 178.869 176.600 0.127 0.000 1.050 330 K CA 1.021 57.387 56.287 0.131 0.000 0.935 330 K CB -0.322 32.267 32.500 0.148 0.000 0.715 330 K HN 0.171 nan 8.250 nan 0.000 0.439 331 G N 1.311 110.206 108.800 0.157 0.000 2.422 331 G HA2 -0.271 3.693 3.960 0.007 0.000 0.218 331 G HA3 -0.271 3.693 3.960 0.007 0.000 0.218 331 G C 1.519 176.466 174.900 0.079 0.000 1.146 331 G CA 1.142 46.307 45.100 0.109 0.000 0.769 331 G HN 0.412 nan 8.290 nan 0.000 0.547 332 S N 0.019 115.781 115.700 0.104 0.000 2.469 332 S HA 0.012 4.487 4.470 0.007 0.000 0.238 332 S C 1.916 176.563 174.600 0.077 0.000 0.998 332 S CA 0.692 58.948 58.200 0.093 0.000 0.957 332 S CB -0.108 63.150 63.200 0.098 0.000 0.764 332 S HN 0.447 nan 8.310 nan 0.000 0.514 333 R N 0.791 121.337 120.500 0.077 0.000 2.472 333 R HA 0.452 4.796 4.340 0.007 0.000 0.279 333 R C 0.332 176.681 176.300 0.081 0.000 0.953 333 R CA 0.237 56.380 56.100 0.070 0.000 1.088 333 R CB 0.445 30.784 30.300 0.065 0.000 1.197 333 R HN 0.425 nan 8.270 nan 0.000 0.536 334 A N 1.488 124.362 122.820 0.090 0.000 2.511 334 A HA 0.047 4.371 4.320 0.007 0.000 0.242 334 A C 0.793 178.468 177.584 0.152 0.000 1.069 334 A CA 0.044 52.172 52.037 0.153 0.000 0.763 334 A CB 0.428 19.496 19.000 0.113 0.000 1.001 334 A HN 0.227 nan 8.150 nan 0.000 0.498 335 K N 0.764 121.261 120.400 0.162 0.000 2.211 335 K HA -0.118 4.206 4.320 0.007 0.000 0.203 335 K C 1.179 177.769 176.600 -0.017 0.000 1.050 335 K CA 1.503 57.804 56.287 0.023 0.000 0.945 335 K CB -0.174 32.286 32.500 -0.067 0.000 0.732 335 K HN 0.864 nan 8.250 nan 0.000 0.451 336 H N 0.225 119.276 119.070 -0.032 0.000 2.489 336 H HA -0.095 4.465 4.556 0.006 0.000 0.293 336 H C 2.051 177.325 175.328 -0.090 0.000 1.066 336 H CA 0.501 56.510 56.048 -0.066 0.000 1.305 336 H CB 0.032 29.742 29.762 -0.086 0.000 1.386 336 H HN 0.055 nan 8.280 nan 0.000 0.551 337 L N 2.077 123.328 121.223 0.045 0.000 2.043 337 L HA -0.237 4.107 4.340 0.007 0.000 0.212 337 L C 2.772 179.652 176.870 0.016 0.000 1.075 337 L CA 2.428 57.250 54.840 -0.030 0.000 0.752 337 L CB -0.746 41.314 42.059 0.002 0.000 0.891 337 L HN 0.244 nan 8.230 nan 0.000 0.432 338 K N -0.961 119.455 120.400 0.026 0.000 2.152 338 K HA -0.128 4.196 4.320 0.007 0.000 0.206 338 K C 1.619 178.236 176.600 0.028 0.000 1.048 338 K CA 1.887 58.192 56.287 0.030 0.000 0.933 338 K CB -0.971 31.539 32.500 0.017 0.000 0.721 338 K HN 0.607 nan 8.250 nan 0.000 0.447 339 N N 0.265 118.973 118.700 0.014 0.000 2.235 339 N HA 0.033 4.777 4.740 0.007 0.000 0.209 339 N C -0.641 174.883 175.510 0.023 0.000 1.122 339 N CA 0.194 53.253 53.050 0.014 0.000 0.845 339 N CB 1.030 39.514 38.487 -0.006 0.000 1.004 339 N HN 0.361 nan 8.380 nan 0.000 0.499 340 T N 2.448 117.021 114.554 0.031 0.000 2.756 340 T HA 0.349 4.704 4.350 0.007 0.000 0.290 340 T C -2.552 172.252 174.700 0.173 0.000 0.985 340 T CA -1.419 60.712 62.100 0.051 0.000 0.955 340 T CB 2.205 71.009 68.868 -0.105 0.000 0.930 340 T HN -0.084 nan 8.240 nan 0.000 0.451 341 P HA 0.415 nan 4.420 nan 0.000 0.267 341 P C 0.518 177.963 177.300 0.241 0.000 1.200 341 P CA 0.840 64.030 63.100 0.149 0.000 0.772 341 P CB 0.405 32.156 31.700 0.084 0.000 0.855 342 G N 1.003 109.877 108.800 0.123 0.000 2.612 342 G HA2 -0.020 3.944 3.960 0.007 0.000 0.686 342 G HA3 -0.020 3.944 3.960 0.007 0.000 0.686 342 G C -1.130 173.742 174.900 -0.048 0.000 1.274 342 G CA -0.894 44.186 45.100 -0.034 0.000 0.849 342 G HN 0.498 nan 8.290 nan 0.000 0.595 343 T N 1.082 115.485 114.554 -0.253 0.000 2.772 343 T HA 0.580 4.934 4.350 0.007 0.000 0.288 343 T C -0.632 173.879 174.700 -0.315 0.000 0.994 343 T CA -0.024 61.998 62.100 -0.130 0.000 0.951 343 T CB 0.558 69.379 68.868 -0.079 0.000 0.933 343 T HN 0.470 nan 8.240 nan 0.000 0.447 344 F N 3.389 123.353 119.950 0.023 0.000 2.293 344 F HA 0.327 4.857 4.527 0.006 0.000 0.370 344 F C 1.439 177.257 175.800 0.030 0.000 1.090 344 F CA -1.010 57.006 58.000 0.025 0.000 1.133 344 F CB 0.552 39.566 39.000 0.024 0.000 1.360 344 F HN 0.467 nan 8.300 nan 0.000 0.489 345 T N 0.007 114.632 114.554 0.118 0.000 2.874 345 T HA 0.298 4.652 4.350 0.007 0.000 0.281 345 T C -1.898 172.873 174.700 0.119 0.000 0.994 345 T CA -1.963 60.195 62.100 0.096 0.000 1.015 345 T CB 1.594 70.490 68.868 0.046 0.000 1.028 345 T HN 0.143 nan 8.240 nan 0.000 0.523 346 P HA -0.103 nan 4.420 nan 0.000 0.216 346 P C 1.484 178.846 177.300 0.102 0.000 1.150 346 P CA 1.014 64.178 63.100 0.106 0.000 0.837 346 P CB 0.088 31.837 31.700 0.082 0.000 0.786 347 E N 0.392 120.636 120.200 0.074 0.000 2.110 347 E HA -0.184 4.170 4.350 0.007 0.000 0.193 347 E C 1.731 178.371 176.600 0.067 0.000 0.988 347 E CA 1.591 58.027 56.400 0.060 0.000 0.804 347 E CB -0.590 29.131 29.700 0.035 0.000 0.745 347 E HN 0.094 nan 8.360 nan 0.000 0.458 348 K N -0.158 120.283 120.400 0.068 0.000 2.097 348 K HA -0.045 4.279 4.320 0.007 0.000 0.205 348 K C 2.204 178.881 176.600 0.128 0.000 1.050 348 K CA 1.385 57.712 56.287 0.066 0.000 0.938 348 K CB -0.145 32.358 32.500 0.005 0.000 0.718 348 K HN 0.244 nan 8.250 nan 0.000 0.442 349 I N 0.496 121.168 120.570 0.169 0.000 2.286 349 I HA -0.234 3.941 4.170 0.007 0.000 0.245 349 I C 2.653 178.875 176.117 0.174 0.000 1.104 349 I CA 0.883 62.278 61.300 0.158 0.000 1.397 349 I CB -0.188 37.919 38.000 0.179 0.000 1.072 349 I HN 0.138 nan 8.210 nan 0.000 0.417 350 R N 1.220 121.834 120.500 0.189 0.000 2.091 350 R HA -0.242 4.102 4.340 0.007 0.000 0.238 350 R C 2.107 178.498 176.300 0.152 0.000 1.136 350 R CA 2.238 58.460 56.100 0.204 0.000 0.959 350 R CB -0.281 30.090 30.300 0.119 0.000 0.856 350 R HN 0.282 nan 8.270 nan 0.000 0.437 351 N N 0.312 119.064 118.700 0.086 0.000 2.188 351 N HA -0.103 4.641 4.740 0.007 0.000 0.184 351 N C 1.684 177.189 175.510 -0.009 0.000 1.018 351 N CA 1.275 54.344 53.050 0.031 0.000 0.858 351 N CB -0.058 38.441 38.487 0.020 0.000 0.989 351 N HN 0.255 nan 8.380 nan 0.000 0.426 352 I N -0.530 120.050 120.570 0.017 0.000 2.226 352 I HA -0.305 3.869 4.170 0.007 0.000 0.245 352 I C 1.412 177.480 176.117 -0.082 0.000 1.100 352 I CA 1.044 62.327 61.300 -0.028 0.000 1.374 352 I CB -0.303 37.686 38.000 -0.019 0.000 1.057 352 I HN 0.210 nan 8.210 nan 0.000 0.413 353 Y N 0.889 121.216 120.300 0.045 0.000 2.200 353 Y HA -0.165 4.389 4.550 0.008 0.000 0.290 353 Y C 2.712 178.608 175.900 -0.007 0.000 1.137 353 Y CA 1.251 59.394 58.100 0.072 0.000 1.163 353 Y CB -0.523 38.034 38.460 0.162 0.000 0.988 353 Y HN 0.013 nan 8.280 nan 0.000 0.518 354 R N -0.112 120.458 120.500 0.117 0.000 2.091 354 R HA -0.162 4.183 4.340 0.007 0.000 0.238 354 R C 2.040 178.264 176.300 -0.127 0.000 1.136 354 R CA 1.452 57.555 56.100 0.005 0.000 0.959 354 R CB -0.235 30.059 30.300 -0.011 0.000 0.856 354 R HN 0.350 nan 8.270 nan 0.000 0.437 355 E N 0.612 120.625 120.200 -0.312 0.000 2.047 355 E HA -0.133 4.221 4.350 0.007 0.000 0.191 355 E C 2.075 178.243 176.600 -0.719 0.000 0.987 355 E CA 1.317 57.298 56.400 -0.698 0.000 0.799 355 E CB -0.221 28.669 29.700 -1.350 0.000 0.752 355 E HN 0.321 nan 8.360 nan 0.000 0.449 356 A N 1.257 123.779 122.820 -0.497 0.000 1.902 356 A HA -0.142 4.182 4.320 0.007 0.000 0.217 356 A C 2.363 180.055 177.584 0.181 0.000 1.181 356 A CA 1.198 53.283 52.037 0.080 0.000 0.623 356 A CB -0.712 18.453 19.000 0.275 0.000 0.818 356 A HN 0.177 nan 8.150 nan 0.000 0.443 357 L N -0.875 120.417 121.223 0.115 0.000 2.217 357 L HA -0.014 4.330 4.340 0.007 0.000 0.211 357 L C 2.603 179.507 176.870 0.056 0.000 1.107 357 L CA 0.709 55.626 54.840 0.128 0.000 0.783 357 L CB -0.504 41.634 42.059 0.131 0.000 0.919 357 L HN 0.474 nan 8.230 nan 0.000 0.442 358 G N -0.591 108.196 108.800 -0.022 0.000 2.572 358 G HA2 -0.079 3.885 3.960 0.007 0.000 0.216 358 G HA3 -0.079 3.885 3.960 0.007 0.000 0.216 358 G C 1.551 176.419 174.900 -0.055 0.000 1.133 358 G CA 0.335 45.407 45.100 -0.047 0.000 0.791 358 G HN 0.148 nan 8.290 nan 0.000 0.538 359 V N 0.115 119.979 119.914 -0.083 0.000 2.287 359 V HA -0.049 4.075 4.120 0.007 0.000 0.248 359 V C 1.446 177.517 176.094 -0.038 0.000 1.053 359 V CA 1.452 63.667 62.300 -0.141 0.000 1.027 359 V CB -0.172 31.377 31.823 -0.455 0.000 0.646 359 V HN 0.274 nan 8.190 nan 0.000 0.447 360 E N 0.000 120.224 120.200 0.040 0.000 2.725 360 E HA 0.000 4.354 4.350 0.007 0.000 0.291 360 E CA 0.000 56.435 56.400 0.059 0.000 0.976 360 E CB 0.000 29.765 29.700 0.109 0.000 0.812 360 E HN 0.000 nan 8.360 nan 0.000 0.440