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 1xqx_1_A DATA FIRST_RESID 4 DATA SEQUENCE EcIENYAKVN GIYIYYKLcK APEEKAKLMT MHGGPGMSHD YLLSLRDMTK DATA SEQUENCE EGITVLFYDQ FGCGRSEEPD QSKFTIDYGV EEAEALRSKL FGNEKVFLMG DATA SEQUENCE SAYGGALALA YAVKYQDHLK GLIVSGGLSS VPLTVKEMNR LIDELPAKYR DATA SEQUENCE DAIKKYGSSG SYENPEYQEA VNYFYHQHLL RSEDWPPEVL KSLEYAERRN DATA SEQUENCE VYRIMNGPNE FTITGTIKDW DITDKISAIK IPTLITVGEY DEVTPNVARV DATA SEQUENCE IHEKIAGSEL HVFRDCSHLT MWEDREGYNK LLSDFILKHL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.626 176.600 0.043 0.000 1.382 4 E CA 0.000 56.422 56.400 0.038 0.000 0.976 4 E CB 0.000 29.716 29.700 0.028 0.000 0.812 5 c N 3.546 122.178 118.600 0.054 0.000 2.422 5 c HA 0.525 3.865 4.570 -2.050 0.000 0.364 5 c C 0.816 174.919 174.090 0.023 0.000 1.251 5 c CA -0.779 55.586 56.329 0.060 0.000 2.441 5 c CB 0.136 42.707 42.510 0.102 0.000 2.393 5 c HN 0.758 nan 8.230 nan 0.000 0.606 6 I N 1.777 122.353 120.570 0.010 0.000 2.396 6 I HA 0.251 3.191 4.170 -2.050 0.000 0.289 6 I C -0.178 175.844 176.117 -0.158 0.000 1.056 6 I CA 0.419 61.694 61.300 -0.042 0.000 1.365 6 I CB 0.178 38.172 38.000 -0.009 0.000 1.407 6 I HN 0.715 nan 8.210 nan 0.000 0.509 7 E N 7.532 127.614 120.200 -0.198 0.000 2.183 7 E HA 0.441 3.561 4.350 -2.050 0.000 0.271 7 E C -1.069 175.275 176.600 -0.426 0.000 0.919 7 E CA -0.820 55.366 56.400 -0.356 0.000 0.781 7 E CB 2.152 31.786 29.700 -0.111 0.000 1.140 7 E HN 0.689 nan 8.360 nan 0.000 0.402 8 N N 1.882 120.128 118.700 -0.757 0.000 3.227 8 N HA 0.155 3.665 4.740 -2.050 0.000 0.241 8 N C -1.681 173.550 175.510 -0.465 0.000 1.480 8 N CA -0.465 52.281 53.050 -0.507 0.000 0.886 8 N CB 1.274 39.542 38.487 -0.365 0.000 1.406 8 N HN 0.378 nan 8.380 nan 0.000 0.514 9 Y N 0.364 120.677 120.300 0.022 0.000 2.360 9 Y HA 0.646 3.967 4.550 -2.049 0.000 0.337 9 Y C 0.058 176.150 175.900 0.321 0.000 1.039 9 Y CA -0.681 57.558 58.100 0.232 0.000 1.109 9 Y CB 1.980 40.634 38.460 0.323 0.000 1.201 9 Y HN 0.575 nan 8.280 nan 0.000 0.458 10 A N 4.449 127.578 122.820 0.516 0.000 2.343 10 A HA 0.426 3.516 4.320 -2.050 0.000 0.308 10 A C -1.151 176.427 177.584 -0.010 0.000 1.092 10 A CA -0.973 51.187 52.037 0.206 0.000 0.751 10 A CB 0.983 19.992 19.000 0.016 0.000 1.203 10 A HN 0.736 nan 8.150 nan 0.000 0.452 11 K N 3.039 123.316 120.400 -0.205 0.000 2.273 11 K HA 0.388 3.479 4.320 -2.050 0.000 0.287 11 K C 0.734 177.200 176.600 -0.224 0.000 1.089 11 K CA -0.337 55.708 56.287 -0.405 0.000 0.909 11 K CB 0.343 32.486 32.500 -0.595 0.000 1.123 11 K HN 0.607 nan 8.250 nan 0.000 0.473 12 V N 2.026 121.842 119.914 -0.162 0.000 2.686 12 V HA 0.021 2.911 4.120 -2.050 0.000 0.213 12 V C 0.626 176.668 176.094 -0.087 0.000 1.163 12 V CA 0.419 62.641 62.300 -0.130 0.000 1.208 12 V CB -0.564 31.184 31.823 -0.126 0.000 0.840 12 V HN 0.714 nan 8.190 nan 0.000 0.505 13 N N 0.823 119.508 118.700 -0.025 0.000 2.575 13 N HA 0.472 3.982 4.740 -2.050 0.000 0.275 13 N C 0.849 176.388 175.510 0.047 0.000 1.202 13 N CA 0.575 53.648 53.050 0.040 0.000 0.945 13 N CB 0.612 39.194 38.487 0.159 0.000 1.247 13 N HN 0.949 nan 8.380 nan 0.000 0.510 14 G N 0.867 109.654 108.800 -0.021 0.000 2.176 14 G HA2 -0.239 2.491 3.960 -2.050 0.000 0.232 14 G HA3 -0.239 2.491 3.960 -2.050 0.000 0.232 14 G C 0.127 175.012 174.900 -0.025 0.000 0.986 14 G CA 0.143 45.229 45.100 -0.024 0.000 0.643 14 G HN 0.432 nan 8.290 nan 0.000 0.522 15 I N -3.294 117.262 120.570 -0.024 0.000 3.108 15 I HA 0.804 3.745 4.170 -2.050 0.000 0.312 15 I C -0.462 175.598 176.117 -0.095 0.000 1.095 15 I CA -2.112 59.206 61.300 0.031 0.000 1.000 15 I CB 1.411 39.506 38.000 0.157 0.000 1.229 15 I HN -0.127 nan 8.210 nan 0.000 0.454 16 Y N 3.568 123.880 120.300 0.020 0.000 2.404 16 Y HA 0.479 3.798 4.550 -2.050 0.000 0.344 16 Y C -0.105 175.902 175.900 0.178 0.000 0.970 16 Y CA -0.588 57.508 58.100 -0.005 0.000 1.180 16 Y CB 0.868 39.115 38.460 -0.355 0.000 1.138 16 Y HN 0.223 nan 8.280 nan 0.000 0.510 17 I N 4.677 125.465 120.570 0.364 0.000 2.339 17 I HA 0.077 3.018 4.170 -2.050 0.000 0.290 17 I C -0.274 176.189 176.117 0.577 0.000 0.994 17 I CA -1.358 60.199 61.300 0.429 0.000 1.191 17 I CB 0.687 38.841 38.000 0.257 0.000 1.343 17 I HN 0.527 nan 8.210 nan 0.000 0.458 18 Y N 9.244 129.789 120.300 0.410 0.000 2.359 18 Y HA 0.381 3.700 4.550 -2.051 0.000 0.330 18 Y C -0.897 175.114 175.900 0.185 0.000 1.143 18 Y CA -0.188 57.984 58.100 0.122 0.000 1.318 18 Y CB 0.546 38.938 38.460 -0.113 0.000 1.234 18 Y HN 0.475 nan 8.280 nan 0.000 0.522 19 Y N 2.965 122.744 120.300 -0.868 0.000 2.562 19 Y HA 0.609 3.928 4.550 -2.051 0.000 0.345 19 Y C -1.773 173.608 175.900 -0.865 0.000 1.045 19 Y CA -1.906 55.795 58.100 -0.665 0.000 1.028 19 Y CB 1.364 39.664 38.460 -0.266 0.000 1.297 19 Y HN 0.594 nan 8.280 nan 0.000 0.463 20 K N 3.308 123.455 120.400 -0.421 0.000 2.502 20 K HA 0.613 3.703 4.320 -2.050 0.000 0.254 20 K C -2.357 174.321 176.600 0.130 0.000 0.947 20 K CA -0.831 55.317 56.287 -0.231 0.000 0.834 20 K CB 1.457 33.889 32.500 -0.114 0.000 1.112 20 K HN 0.814 nan 8.250 nan 0.000 0.427 21 L N 5.992 127.282 121.223 0.113 0.000 2.280 21 L HA 0.474 3.585 4.340 -2.050 0.000 0.287 21 L C -1.559 175.402 176.870 0.151 0.000 1.023 21 L CA -0.256 54.691 54.840 0.179 0.000 0.819 21 L CB 0.914 43.102 42.059 0.215 0.000 1.212 21 L HN 0.765 nan 8.230 nan 0.000 0.420 22 c N 5.748 124.448 118.600 0.167 0.000 2.271 22 c HA 0.692 4.032 4.570 -2.050 0.000 0.323 22 c C 0.104 174.248 174.090 0.090 0.000 1.245 22 c CA -0.934 55.479 56.329 0.141 0.000 1.548 22 c CB -0.165 42.468 42.510 0.205 0.000 2.214 22 c HN 0.876 nan 8.230 nan 0.000 0.477 23 K N 2.240 122.683 120.400 0.073 0.000 2.349 23 K HA 0.914 4.004 4.320 -2.050 0.000 0.243 23 K C -0.036 176.585 176.600 0.034 0.000 1.058 23 K CA -0.258 56.057 56.287 0.047 0.000 0.871 23 K CB 1.100 33.634 32.500 0.055 0.000 1.337 23 K HN 1.037 nan 8.250 nan 0.000 0.469 24 A N -0.431 122.401 122.820 0.019 0.000 6.923 24 A HA -0.116 2.974 4.320 -2.050 0.000 0.267 24 A C -2.631 174.961 177.584 0.014 0.000 2.116 24 A CA -0.057 51.989 52.037 0.014 0.000 0.821 24 A CB -2.537 16.474 19.000 0.019 0.000 1.086 24 A HN 0.646 nan 8.150 nan 0.000 0.409 25 P HA 0.488 nan 4.420 nan 0.000 0.277 25 P C -0.431 176.869 177.300 0.000 0.000 1.240 25 P CA 0.286 63.390 63.100 0.007 0.000 0.798 25 P CB 0.525 32.228 31.700 0.006 0.000 0.979 26 E N -0.664 119.536 120.200 0.000 0.000 2.252 26 E HA -0.254 2.866 4.350 -2.050 0.000 0.218 26 E C -0.017 176.578 176.600 -0.008 0.000 1.253 26 E CA 0.691 57.088 56.400 -0.004 0.000 0.705 26 E CB -1.651 28.045 29.700 -0.006 0.000 1.172 26 E HN 0.637 nan 8.360 nan 0.000 0.369 27 E N 1.204 121.399 120.200 -0.008 0.000 2.694 27 E HA -0.138 2.982 4.350 -2.050 0.000 0.250 27 E C 0.820 177.410 176.600 -0.017 0.000 0.963 27 E CA 0.436 56.827 56.400 -0.015 0.000 0.949 27 E CB 0.539 30.229 29.700 -0.017 0.000 0.911 27 E HN 0.020 nan 8.360 nan 0.000 0.500 28 K N 2.473 122.862 120.400 -0.018 0.000 2.348 28 K HA 0.256 3.347 4.320 -2.050 0.000 0.194 28 K C -0.094 176.512 176.600 0.010 0.000 1.052 28 K CA 0.557 56.839 56.287 -0.010 0.000 1.004 28 K CB 1.104 33.593 32.500 -0.018 0.000 0.873 28 K HN 0.509 nan 8.250 nan 0.000 0.523 29 A N 0.733 123.554 122.820 0.002 0.000 2.586 29 A HA 0.537 3.627 4.320 -2.050 0.000 0.291 29 A C -1.539 176.036 177.584 -0.015 0.000 1.062 29 A CA -0.809 51.256 52.037 0.047 0.000 0.666 29 A CB 1.122 20.230 19.000 0.180 0.000 1.281 29 A HN -0.015 nan 8.150 nan 0.000 0.421 30 K N -0.058 120.322 120.400 -0.033 0.000 2.207 30 K HA 0.674 3.765 4.320 -2.050 0.000 0.255 30 K C -1.606 174.965 176.600 -0.049 0.000 0.941 30 K CA -0.681 55.506 56.287 -0.167 0.000 0.825 30 K CB 2.267 34.467 32.500 -0.499 0.000 1.119 30 K HN 0.503 nan 8.250 nan 0.000 0.430 31 L N 3.439 124.607 121.223 -0.091 0.000 2.372 31 L HA 0.388 3.499 4.340 -2.050 0.000 0.273 31 L C -0.948 175.868 176.870 -0.089 0.000 0.989 31 L CA -0.307 54.506 54.840 -0.045 0.000 0.841 31 L CB 1.372 43.378 42.059 -0.088 0.000 1.225 31 L HN 0.641 nan 8.230 nan 0.000 0.414 32 M N 3.523 123.100 119.600 -0.038 0.000 2.235 32 M HA 0.394 3.644 4.480 -2.050 0.000 0.351 32 M C 0.002 176.274 176.300 -0.047 0.000 1.178 32 M CA -0.146 55.143 55.300 -0.019 0.000 1.143 32 M CB 1.445 34.031 32.600 -0.024 0.000 1.530 32 M HN 0.768 nan 8.290 nan 0.000 0.461 33 T N 1.407 115.938 114.554 -0.038 0.000 2.876 33 T HA 0.718 3.838 4.350 -2.050 0.000 0.289 33 T C -0.623 174.046 174.700 -0.050 0.000 1.014 33 T CA -0.975 61.087 62.100 -0.063 0.000 0.986 33 T CB 1.565 70.345 68.868 -0.148 0.000 1.021 33 T HN 0.681 nan 8.240 nan 0.000 0.458 34 M N 4.847 124.386 119.600 -0.102 0.000 2.046 34 M HA 0.309 3.559 4.480 -2.050 0.000 0.309 34 M C 0.431 176.623 176.300 -0.180 0.000 0.935 34 M CA -0.817 54.340 55.300 -0.238 0.000 0.915 34 M CB 1.191 33.685 32.600 -0.177 0.000 1.474 34 M HN 0.829 nan 8.290 nan 0.000 0.415 35 H N 1.045 120.057 119.070 -0.097 0.000 2.801 35 H HA 0.469 3.793 4.556 -2.052 0.000 0.377 35 H C 0.155 175.603 175.328 0.201 0.000 1.304 35 H CA -0.212 55.847 56.048 0.018 0.000 1.451 35 H CB 0.565 30.344 29.762 0.028 0.000 1.474 35 H HN 0.696 nan 8.280 nan 0.000 0.620 36 G N -1.468 107.720 108.800 0.647 0.000 2.574 36 G HA2 0.496 3.226 3.960 -2.050 0.000 0.248 36 G HA3 0.496 3.226 3.960 -2.050 0.000 0.248 36 G C 0.319 175.503 174.900 0.473 0.000 1.422 36 G CA -0.147 45.269 45.100 0.528 0.000 1.051 36 G HN 1.054 nan 8.290 nan 0.000 0.560 37 G N -1.024 107.961 108.800 0.309 0.000 1.781 37 G HA2 0.011 2.741 3.960 -2.050 0.000 0.082 37 G HA3 0.011 2.741 3.960 -2.050 0.000 0.082 37 G C -2.846 172.101 174.900 0.078 0.000 0.919 37 G CA -0.040 45.191 45.100 0.217 0.000 1.202 37 G HN 0.762 nan 8.290 nan 0.000 0.393 38 P HA 0.438 nan 4.420 nan 0.000 0.271 38 P C 0.719 177.947 177.300 -0.120 0.000 1.218 38 P CA 2.020 64.738 63.100 -0.636 0.000 0.780 38 P CB 0.908 31.912 31.700 -1.160 0.000 0.901 39 G N 0.387 109.139 108.800 -0.079 0.000 2.184 39 G HA2 -0.219 2.511 3.960 -2.050 0.000 0.206 39 G HA3 -0.219 2.511 3.960 -2.050 0.000 0.206 39 G C 0.358 175.239 174.900 -0.032 0.000 0.995 39 G CA 0.003 45.094 45.100 -0.016 0.000 0.651 39 G HN 0.389 nan 8.290 nan 0.000 0.511 40 M N 0.340 119.915 119.600 -0.042 0.000 2.293 40 M HA 0.607 3.857 4.480 -2.050 0.000 0.209 40 M C 1.381 177.421 176.300 -0.433 0.000 1.239 40 M CA 1.023 56.224 55.300 -0.164 0.000 1.845 40 M CB 0.290 32.841 32.600 -0.082 0.000 1.093 40 M HN 0.766 nan 8.290 nan 0.000 0.891 41 S N -1.869 113.468 115.700 -0.604 0.000 2.611 41 S HA 0.219 3.459 4.470 -2.050 0.000 0.268 41 S C 0.113 174.448 174.600 -0.442 0.000 1.156 41 S CA -0.733 57.002 58.200 -0.775 0.000 0.817 41 S CB 0.354 63.350 63.200 -0.340 0.000 1.122 41 S HN 0.782 nan 8.310 nan 0.000 0.466 42 H N 0.499 119.454 119.070 -0.191 0.000 2.491 42 H HA -0.004 3.322 4.556 -2.050 0.000 0.290 42 H C 0.780 176.032 175.328 -0.128 0.000 1.050 42 H CA 1.501 57.555 56.048 0.009 0.000 1.309 42 H CB -0.711 29.152 29.762 0.170 0.000 1.392 42 H HN 0.691 nan 8.280 nan 0.000 0.554 43 D N 1.624 121.529 120.400 -0.825 0.000 2.126 43 D HA -0.244 3.167 4.640 -2.050 0.000 0.190 43 D C 1.934 178.106 176.300 -0.214 0.000 1.001 43 D CA 2.106 55.737 54.000 -0.615 0.000 0.841 43 D CB -0.563 40.050 40.800 -0.311 0.000 0.949 43 D HN 0.693 nan 8.370 nan 0.000 0.446 44 Y N 0.348 120.572 120.300 -0.128 0.000 2.639 44 Y HA 0.111 3.427 4.550 -2.057 0.000 0.297 44 Y C 1.817 177.880 175.900 0.272 0.000 1.151 44 Y CA 0.302 58.438 58.100 0.059 0.000 1.335 44 Y CB -0.546 37.893 38.460 -0.035 0.000 0.994 44 Y HN -0.080 nan 8.280 nan 0.000 0.548 45 L N 0.288 121.265 121.223 -0.409 0.000 2.592 45 L HA 0.109 3.219 4.340 -2.050 0.000 0.227 45 L C 1.756 178.566 176.870 -0.100 0.000 1.127 45 L CA -0.011 54.666 54.840 -0.271 0.000 0.884 45 L CB -0.090 41.871 42.059 -0.163 0.000 1.065 45 L HN 0.340 nan 8.230 nan 0.000 0.457 46 L N -0.094 121.005 121.223 -0.207 0.000 2.261 46 L HA -0.207 2.903 4.340 -2.050 0.000 0.216 46 L C 2.737 179.521 176.870 -0.144 0.000 1.114 46 L CA 1.455 56.109 54.840 -0.310 0.000 0.777 46 L CB -0.406 41.531 42.059 -0.204 0.000 0.910 46 L HN 0.446 nan 8.230 nan 0.000 0.440 47 S N -0.239 115.250 115.700 -0.352 0.000 2.442 47 S HA -0.152 3.088 4.470 -2.050 0.000 0.236 47 S C 1.718 176.163 174.600 -0.259 0.000 1.007 47 S CA 0.669 58.513 58.200 -0.593 0.000 0.965 47 S CB -0.408 61.885 63.200 -1.512 0.000 0.773 47 S HN 0.286 nan 8.310 nan 0.000 0.504 48 L N 1.798 122.972 121.223 -0.081 0.000 2.549 48 L HA 0.192 3.303 4.340 -2.050 0.000 0.229 48 L C 2.552 179.500 176.870 0.131 0.000 1.158 48 L CA 1.007 55.888 54.840 0.068 0.000 0.842 48 L CB -0.854 41.300 42.059 0.158 0.000 0.952 48 L HN 0.409 nan 8.230 nan 0.000 0.452 49 R N -0.137 120.469 120.500 0.176 0.000 2.241 49 R HA -0.170 2.940 4.340 -2.050 0.000 0.224 49 R C 1.186 177.528 176.300 0.071 0.000 1.101 49 R CA 1.162 57.370 56.100 0.180 0.000 0.995 49 R CB -0.143 30.245 30.300 0.147 0.000 0.870 49 R HN 0.283 nan 8.270 nan 0.000 0.463 50 D N 0.419 120.831 120.400 0.019 0.000 2.351 50 D HA -0.134 3.276 4.640 -2.050 0.000 0.216 50 D C 1.266 177.563 176.300 -0.005 0.000 0.968 50 D CA 1.049 55.048 54.000 -0.002 0.000 0.899 50 D CB 0.033 40.816 40.800 -0.029 0.000 0.907 50 D HN 0.385 nan 8.370 nan 0.000 0.514 51 M N -0.167 119.429 119.600 -0.005 0.000 2.561 51 M HA -0.012 3.238 4.480 -2.050 0.000 0.238 51 M C 1.671 177.958 176.300 -0.022 0.000 1.131 51 M CA 0.503 55.786 55.300 -0.028 0.000 1.046 51 M CB 0.098 32.665 32.600 -0.054 0.000 1.532 51 M HN 0.007 nan 8.290 nan 0.000 0.497 52 T N -1.117 113.439 114.554 0.003 0.000 2.985 52 T HA -0.093 3.027 4.350 -2.050 0.000 0.266 52 T C 1.510 176.210 174.700 0.001 0.000 1.076 52 T CA 0.742 62.847 62.100 0.007 0.000 1.135 52 T CB -0.349 68.540 68.868 0.034 0.000 0.890 52 T HN 0.540 nan 8.240 nan 0.000 0.480 53 K N 0.901 121.301 120.400 -0.000 0.000 2.505 53 K HA 0.155 3.245 4.320 -2.050 0.000 0.192 53 K C 0.969 177.561 176.600 -0.013 0.000 1.025 53 K CA 0.293 56.578 56.287 -0.003 0.000 1.086 53 K CB 0.260 32.761 32.500 0.001 0.000 0.840 53 K HN 0.214 nan 8.250 nan 0.000 0.514 54 E N 0.557 120.744 120.200 -0.022 0.000 2.538 54 E HA 0.087 3.207 4.350 -2.050 0.000 0.207 54 E C 0.618 177.195 176.600 -0.038 0.000 1.002 54 E CA 0.308 56.688 56.400 -0.033 0.000 0.952 54 E CB 1.150 30.823 29.700 -0.046 0.000 1.031 54 E HN 0.559 nan 8.360 nan 0.000 0.476 55 G N 1.669 110.452 108.800 -0.029 0.000 2.141 55 G HA2 -0.216 2.514 3.960 -2.050 0.000 0.242 55 G HA3 -0.216 2.514 3.960 -2.050 0.000 0.242 55 G C 0.204 175.082 174.900 -0.037 0.000 0.982 55 G CA -0.150 44.933 45.100 -0.029 0.000 0.662 55 G HN 0.185 nan 8.290 nan 0.000 0.527 56 I N 1.970 122.513 120.570 -0.046 0.000 2.321 56 I HA 0.326 3.266 4.170 -2.050 0.000 0.291 56 I C 0.572 176.660 176.117 -0.048 0.000 0.998 56 I CA -0.229 61.034 61.300 -0.062 0.000 1.227 56 I CB 0.918 38.863 38.000 -0.092 0.000 1.368 56 I HN -0.053 nan 8.210 nan 0.000 0.466 57 T N 6.686 121.208 114.554 -0.053 0.000 2.729 57 T HA 0.345 3.465 4.350 -2.050 0.000 0.296 57 T C 0.240 174.893 174.700 -0.078 0.000 0.928 57 T CA -0.351 61.722 62.100 -0.044 0.000 1.045 57 T CB 0.695 69.534 68.868 -0.049 0.000 0.902 57 T HN 0.443 nan 8.240 nan 0.000 0.500 58 V N 3.617 123.482 119.914 -0.080 0.000 2.394 58 V HA 0.753 3.643 4.120 -2.050 0.000 0.282 58 V C -0.441 175.499 176.094 -0.256 0.000 1.031 58 V CA -1.167 60.996 62.300 -0.228 0.000 0.881 58 V CB 1.177 32.814 31.823 -0.309 0.000 0.982 58 V HN 0.651 nan 8.190 nan 0.000 0.451 59 L N 5.947 126.998 121.223 -0.286 0.000 2.298 59 L HA 0.777 3.887 4.340 -2.050 0.000 0.284 59 L C -1.067 175.665 176.870 -0.230 0.000 1.013 59 L CA -0.010 54.771 54.840 -0.099 0.000 0.824 59 L CB 0.924 43.075 42.059 0.153 0.000 1.221 59 L HN 0.627 nan 8.230 nan 0.000 0.418 60 F N 5.209 125.245 119.950 0.143 0.000 2.507 60 F HA 0.735 4.028 4.527 -2.056 0.000 0.327 60 F C -0.573 175.306 175.800 0.133 0.000 1.068 60 F CA -0.321 57.753 58.000 0.123 0.000 0.965 60 F CB 1.715 40.785 39.000 0.116 0.000 1.192 60 F HN 0.535 nan 8.300 nan 0.000 0.476 61 Y N -1.278 119.136 120.300 0.190 0.000 2.521 61 Y HA 0.442 3.763 4.550 -2.049 0.000 0.326 61 Y C -2.047 174.012 175.900 0.266 0.000 1.176 61 Y CA -1.720 56.443 58.100 0.105 0.000 1.079 61 Y CB 0.630 39.125 38.460 0.059 0.000 1.341 61 Y HN 0.419 nan 8.280 nan 0.000 0.456 62 D N 4.008 124.605 120.400 0.328 0.000 2.317 62 D HA 0.207 3.618 4.640 -2.050 0.000 0.252 62 D C -0.343 176.145 176.300 0.313 0.000 1.174 62 D CA 0.059 54.252 54.000 0.323 0.000 0.866 62 D CB 1.513 42.450 40.800 0.229 0.000 1.127 62 D HN 0.681 nan 8.370 nan 0.000 0.467 63 Q N 0.785 120.696 119.800 0.185 0.000 2.584 63 Q HA 0.199 3.310 4.340 -2.050 0.000 0.218 63 Q C 0.119 176.169 176.000 0.082 0.000 1.079 63 Q CA -0.556 55.321 55.803 0.123 0.000 1.008 63 Q CB 0.317 28.958 28.738 -0.162 0.000 1.267 63 Q HN 0.490 nan 8.270 nan 0.000 0.586 64 F N -0.490 119.554 119.950 0.157 0.000 2.623 64 F HA 0.190 3.488 4.527 -2.049 0.000 0.386 64 F C 1.309 177.112 175.800 0.007 0.000 1.068 64 F CA 0.192 58.270 58.000 0.130 0.000 1.265 64 F CB -0.504 38.638 39.000 0.237 0.000 1.026 64 F HN 0.681 nan 8.300 nan 0.000 0.568 65 G N 1.793 110.670 108.800 0.128 0.000 2.175 65 G HA2 -0.305 2.426 3.960 -2.050 0.000 0.265 65 G HA3 -0.305 2.426 3.960 -2.050 0.000 0.265 65 G C -0.110 174.752 174.900 -0.062 0.000 0.979 65 G CA 0.051 45.160 45.100 0.016 0.000 0.663 65 G HN 1.020 nan 8.290 nan 0.000 0.533 66 C N -0.592 118.664 119.300 -0.074 0.000 2.454 66 C HA 0.865 4.095 4.460 -2.050 0.000 0.336 66 C C 2.010 176.866 174.990 -0.224 0.000 1.189 66 C CA 0.170 59.109 59.018 -0.130 0.000 1.877 66 C CB 0.877 28.563 27.740 -0.090 0.000 2.348 66 C HN 1.832 nan 8.230 nan 0.000 0.508 67 G N 2.587 111.061 108.800 -0.544 0.000 2.752 67 G HA2 -0.341 2.389 3.960 -2.050 0.000 0.349 67 G HA3 -0.341 2.389 3.960 -2.050 0.000 0.349 67 G C 0.888 175.356 174.900 -0.720 0.000 1.181 67 G CA 1.363 45.706 45.100 -1.263 0.000 0.949 67 G HN 0.804 nan 8.290 nan 0.000 0.562 68 R N 0.542 120.801 120.500 -0.401 0.000 2.365 68 R HA 0.424 3.534 4.340 -2.050 0.000 0.223 68 R C 0.778 177.181 176.300 0.172 0.000 0.899 68 R CA 0.429 56.441 56.100 -0.147 0.000 1.059 68 R CB 0.584 30.623 30.300 -0.435 0.000 1.086 68 R HN 0.287 nan 8.270 nan 0.000 0.522 69 S N 1.752 117.565 115.700 0.188 0.000 2.584 69 S HA 0.061 3.301 4.470 -2.050 0.000 0.273 69 S C 0.086 174.825 174.600 0.232 0.000 1.311 69 S CA -0.659 57.738 58.200 0.329 0.000 1.034 69 S CB 0.976 64.366 63.200 0.317 0.000 0.939 69 S HN 0.228 nan 8.310 nan 0.000 0.513 70 E N 1.616 121.961 120.200 0.241 0.000 2.349 70 E HA 0.271 3.391 4.350 -2.050 0.000 0.262 70 E C -0.413 176.326 176.600 0.231 0.000 1.088 70 E CA -0.816 55.700 56.400 0.193 0.000 0.899 70 E CB 0.516 30.311 29.700 0.159 0.000 1.044 70 E HN 0.712 nan 8.360 nan 0.000 0.420 71 E N 1.495 121.834 120.200 0.232 0.000 2.204 71 E HA 0.432 3.552 4.350 -2.050 0.000 0.276 71 E C -2.211 174.572 176.600 0.305 0.000 0.974 71 E CA -2.155 54.430 56.400 0.309 0.000 0.815 71 E CB 1.152 31.075 29.700 0.371 0.000 1.119 71 E HN 0.370 nan 8.360 nan 0.000 0.393 72 P HA 0.105 nan 4.420 nan 0.000 0.312 72 P C -0.698 176.716 177.300 0.189 0.000 1.308 72 P CA -0.434 62.769 63.100 0.170 0.000 0.743 72 P CB 0.329 32.017 31.700 -0.021 0.000 1.364 73 D N -1.077 119.345 120.400 0.037 0.000 2.443 73 D HA -0.046 3.364 4.640 -2.050 0.000 0.239 73 D C 1.508 177.790 176.300 -0.030 0.000 1.136 73 D CA 0.262 54.256 54.000 -0.010 0.000 0.879 73 D CB 0.484 41.246 40.800 -0.062 0.000 1.195 73 D HN 0.164 nan 8.370 nan 0.000 0.443 74 Q N 1.237 120.914 119.800 -0.205 0.000 2.308 74 Q HA -0.191 2.919 4.340 -2.050 0.000 0.209 74 Q C 1.866 177.697 176.000 -0.282 0.000 0.985 74 Q CA 1.359 56.816 55.803 -0.578 0.000 0.881 74 Q CB -0.153 28.253 28.738 -0.553 0.000 0.917 74 Q HN 0.649 nan 8.270 nan 0.000 0.443 75 S N 0.265 115.879 115.700 -0.144 0.000 2.507 75 S HA -0.064 3.176 4.470 -2.050 0.000 0.235 75 S C 1.321 175.877 174.600 -0.072 0.000 0.988 75 S CA 0.672 58.819 58.200 -0.088 0.000 0.944 75 S CB 0.051 63.204 63.200 -0.080 0.000 0.762 75 S HN 0.234 nan 8.310 nan 0.000 0.526 76 K N 0.397 120.734 120.400 -0.105 0.000 2.437 76 K HA 0.264 3.354 4.320 -2.050 0.000 0.205 76 K C -0.671 175.854 176.600 -0.126 0.000 1.026 76 K CA -0.222 55.871 56.287 -0.324 0.000 1.153 76 K CB -0.044 31.898 32.500 -0.929 0.000 0.863 76 K HN 0.467 nan 8.250 nan 0.000 0.502 77 F N 2.503 122.397 119.950 -0.092 0.000 2.669 77 F HA 0.006 3.303 4.527 -2.049 0.000 0.353 77 F C 0.910 176.838 175.800 0.213 0.000 1.192 77 F CA -0.337 57.785 58.000 0.204 0.000 1.317 77 F CB 0.135 39.262 39.000 0.212 0.000 1.652 77 F HN -0.038 nan 8.300 nan 0.000 0.608 78 T N -3.691 111.051 114.554 0.312 0.000 2.901 78 T HA 0.446 3.566 4.350 -2.050 0.000 0.293 78 T C 0.992 175.885 174.700 0.321 0.000 1.084 78 T CA -0.725 61.535 62.100 0.266 0.000 1.008 78 T CB 1.677 70.653 68.868 0.179 0.000 1.170 78 T HN 0.161 nan 8.240 nan 0.000 0.509 79 I N 0.452 121.143 120.570 0.202 0.000 2.315 79 I HA -0.088 2.852 4.170 -2.050 0.000 0.248 79 I C 1.948 178.178 176.117 0.189 0.000 1.117 79 I CA 1.120 62.512 61.300 0.154 0.000 1.404 79 I CB -0.264 37.615 38.000 -0.203 0.000 1.071 79 I HN 0.672 nan 8.210 nan 0.000 0.419 80 D N 0.201 120.720 120.400 0.198 0.000 2.149 80 D HA -0.245 3.165 4.640 -2.050 0.000 0.198 80 D C 1.905 178.324 176.300 0.199 0.000 0.990 80 D CA 1.393 55.512 54.000 0.198 0.000 0.839 80 D CB -0.266 40.644 40.800 0.184 0.000 0.948 80 D HN 0.365 nan 8.370 nan 0.000 0.460 81 Y N 1.129 121.457 120.300 0.047 0.000 2.263 81 Y HA -0.006 3.315 4.550 -2.049 0.000 0.292 81 Y C 2.285 178.202 175.900 0.029 0.000 1.130 81 Y CA 1.757 59.831 58.100 -0.044 0.000 1.179 81 Y CB -0.513 37.795 38.460 -0.253 0.000 0.998 81 Y HN -0.056 nan 8.280 nan 0.000 0.532 82 G N -0.408 108.470 108.800 0.130 0.000 2.432 82 G HA2 -0.215 2.515 3.960 -2.050 0.000 0.219 82 G HA3 -0.215 2.515 3.960 -2.050 0.000 0.219 82 G C 1.655 176.626 174.900 0.119 0.000 1.135 82 G CA 1.339 46.595 45.100 0.260 0.000 0.767 82 G HN 0.372 nan 8.290 nan 0.000 0.550 83 V N 0.718 120.723 119.914 0.152 0.000 2.307 83 V HA -0.097 2.793 4.120 -2.050 0.000 0.245 83 V C 2.757 178.987 176.094 0.226 0.000 1.045 83 V CA 1.853 64.307 62.300 0.256 0.000 1.024 83 V CB -0.286 31.707 31.823 0.283 0.000 0.651 83 V HN 0.281 nan 8.190 nan 0.000 0.449 84 E N 0.021 120.288 120.200 0.113 0.000 2.153 84 E HA -0.238 2.882 4.350 -2.050 0.000 0.194 84 E C 2.125 178.653 176.600 -0.120 0.000 0.988 84 E CA 1.228 57.656 56.400 0.048 0.000 0.811 84 E CB -0.199 29.532 29.700 0.051 0.000 0.746 84 E HN 0.768 nan 8.360 nan 0.000 0.466 85 E N 0.739 120.778 120.200 -0.268 0.000 2.072 85 E HA -0.133 2.987 4.350 -2.050 0.000 0.191 85 E C 2.002 178.467 176.600 -0.224 0.000 0.985 85 E CA 0.967 57.179 56.400 -0.312 0.000 0.801 85 E CB 0.010 29.479 29.700 -0.384 0.000 0.750 85 E HN 0.159 nan 8.360 nan 0.000 0.452 86 A N 1.176 123.912 122.820 -0.140 0.000 1.877 86 A HA -0.251 2.839 4.320 -2.050 0.000 0.216 86 A C 2.085 179.531 177.584 -0.229 0.000 1.186 86 A CA 1.928 53.835 52.037 -0.216 0.000 0.620 86 A CB -0.697 18.230 19.000 -0.122 0.000 0.822 86 A HN 0.366 nan 8.150 nan 0.000 0.443 87 E N 0.436 120.597 120.200 -0.064 0.000 2.051 87 E HA -0.070 3.050 4.350 -2.050 0.000 0.192 87 E C 1.983 178.406 176.600 -0.294 0.000 0.991 87 E CA 1.819 58.109 56.400 -0.183 0.000 0.799 87 E CB -0.602 28.780 29.700 -0.530 0.000 0.748 87 E HN 0.441 nan 8.360 nan 0.000 0.449 88 A N 0.551 123.218 122.820 -0.256 0.000 1.908 88 A HA -0.159 2.931 4.320 -2.050 0.000 0.218 88 A C 2.240 179.649 177.584 -0.292 0.000 1.181 88 A CA 1.687 53.577 52.037 -0.245 0.000 0.627 88 A CB -0.870 18.014 19.000 -0.195 0.000 0.818 88 A HN 0.402 nan 8.150 nan 0.000 0.445 89 L N -0.252 120.760 121.223 -0.351 0.000 2.027 89 L HA -0.091 3.019 4.340 -2.050 0.000 0.206 89 L C 2.465 179.046 176.870 -0.481 0.000 1.074 89 L CA 2.306 56.869 54.840 -0.461 0.000 0.745 89 L CB -0.643 41.049 42.059 -0.612 0.000 0.898 89 L HN 0.473 nan 8.230 nan 0.000 0.433 90 R N -1.032 119.240 120.500 -0.380 0.000 2.083 90 R HA -0.191 2.919 4.340 -2.050 0.000 0.237 90 R C 2.461 178.621 176.300 -0.234 0.000 1.137 90 R CA 1.756 57.711 56.100 -0.242 0.000 0.951 90 R CB -0.524 29.695 30.300 -0.136 0.000 0.851 90 R HN 0.549 nan 8.270 nan 0.000 0.434 91 S N 0.569 116.110 115.700 -0.265 0.000 2.354 91 S HA -0.140 3.100 4.470 -2.050 0.000 0.219 91 S C 1.312 175.783 174.600 -0.216 0.000 1.035 91 S CA 1.368 59.433 58.200 -0.226 0.000 1.037 91 S CB -0.085 62.971 63.200 -0.240 0.000 0.956 91 S HN 0.354 nan 8.310 nan 0.000 0.428 92 K N 0.427 120.673 120.400 -0.258 0.000 2.836 92 K HA 0.209 3.299 4.320 -2.050 0.000 0.236 92 K C 0.173 176.568 176.600 -0.340 0.000 1.015 92 K CA -0.031 56.108 56.287 -0.247 0.000 1.194 92 K CB 0.149 32.519 32.500 -0.217 0.000 1.002 92 K HN 0.287 nan 8.250 nan 0.000 0.479 93 L N -1.945 119.011 121.223 -0.444 0.000 3.048 93 L HA 0.199 3.309 4.340 -2.050 0.000 0.278 93 L C 0.290 176.781 176.870 -0.631 0.000 1.057 93 L CA 0.686 55.115 54.840 -0.685 0.000 1.073 93 L CB 0.654 42.035 42.059 -1.130 0.000 1.802 93 L HN 0.030 nan 8.230 nan 0.000 0.562 94 F N -0.803 119.056 119.950 -0.152 0.000 2.817 94 F HA 0.659 3.956 4.527 -2.050 0.000 0.333 94 F C 1.602 177.346 175.800 -0.093 0.000 1.085 94 F CA 0.003 57.937 58.000 -0.110 0.000 1.170 94 F CB -0.176 38.757 39.000 -0.112 0.000 1.066 94 F HN 0.073 nan 8.300 nan 0.000 0.564 95 G N 1.479 110.296 108.800 0.029 0.000 2.523 95 G HA2 -0.342 2.388 3.960 -2.050 0.000 0.271 95 G HA3 -0.342 2.388 3.960 -2.050 0.000 0.271 95 G C 1.018 175.920 174.900 0.004 0.000 1.146 95 G CA 0.413 45.511 45.100 -0.004 0.000 0.961 95 G HN 0.214 nan 8.290 nan 0.000 0.549 96 N N 1.927 120.640 118.700 0.022 0.000 2.422 96 N HA 0.022 3.532 4.740 -2.050 0.000 0.181 96 N C 1.015 176.558 175.510 0.055 0.000 1.080 96 N CA 0.800 53.876 53.050 0.043 0.000 0.893 96 N CB 0.138 38.647 38.487 0.038 0.000 0.973 96 N HN 0.725 nan 8.380 nan 0.000 0.456 97 E N 2.042 122.266 120.200 0.039 0.000 2.608 97 E HA -0.090 3.030 4.350 -2.050 0.000 0.259 97 E C -0.330 176.265 176.600 -0.008 0.000 0.951 97 E CA 0.192 56.594 56.400 0.002 0.000 0.945 97 E CB 0.487 30.174 29.700 -0.022 0.000 0.916 97 E HN -0.117 nan 8.360 nan 0.000 0.477 98 K N 2.763 123.140 120.400 -0.037 0.000 2.237 98 K HA 0.314 3.404 4.320 -2.050 0.000 0.270 98 K C -0.447 176.065 176.600 -0.147 0.000 1.015 98 K CA -0.415 55.839 56.287 -0.055 0.000 0.949 98 K CB 1.503 33.949 32.500 -0.090 0.000 0.976 98 K HN 0.288 nan 8.250 nan 0.000 0.472 99 V N 1.976 121.805 119.914 -0.143 0.000 3.130 99 V HA 0.418 3.308 4.120 -2.050 0.000 0.310 99 V C -0.676 175.307 176.094 -0.186 0.000 1.158 99 V CA -1.032 61.157 62.300 -0.184 0.000 1.029 99 V CB 1.581 33.305 31.823 -0.165 0.000 1.057 99 V HN 0.499 nan 8.190 nan 0.000 0.436 100 F N 2.048 121.967 119.950 -0.052 0.000 2.410 100 F HA 0.529 3.831 4.527 -2.042 0.000 0.348 100 F C 0.145 175.929 175.800 -0.026 0.000 1.106 100 F CA -0.220 57.775 58.000 -0.008 0.000 1.163 100 F CB 1.013 40.011 39.000 -0.003 0.000 1.129 100 F HN 0.147 nan 8.300 nan 0.000 0.516 101 L N 5.972 127.302 121.223 0.177 0.000 2.305 101 L HA 0.476 3.586 4.340 -2.050 0.000 0.284 101 L C -0.858 176.050 176.870 0.064 0.000 1.013 101 L CA -0.651 54.226 54.840 0.062 0.000 0.819 101 L CB 1.364 43.430 42.059 0.012 0.000 1.227 101 L HN 0.567 nan 8.230 nan 0.000 0.417 102 M N 4.718 124.327 119.600 0.015 0.000 2.243 102 M HA 0.558 3.808 4.480 -2.050 0.000 0.324 102 M C -0.845 175.447 176.300 -0.014 0.000 1.031 102 M CA -0.347 54.955 55.300 0.002 0.000 0.949 102 M CB 1.425 34.017 32.600 -0.013 0.000 1.615 102 M HN 0.611 nan 8.290 nan 0.000 0.430 103 G N 2.163 110.961 108.800 -0.004 0.000 2.513 103 G HA2 0.535 3.265 3.960 -2.050 0.000 0.317 103 G HA3 0.535 3.265 3.960 -2.050 0.000 0.317 103 G C -1.609 173.300 174.900 0.015 0.000 1.277 103 G CA -0.442 44.648 45.100 -0.016 0.000 0.955 103 G HN 0.722 nan 8.290 nan 0.000 0.484 104 S N 1.309 117.031 115.700 0.036 0.000 2.449 104 S HA 0.654 3.894 4.470 -2.050 0.000 0.310 104 S C 1.014 175.712 174.600 0.163 0.000 1.096 104 S CA 1.036 59.282 58.200 0.077 0.000 1.095 104 S CB 0.695 63.956 63.200 0.101 0.000 1.007 104 S HN 2.387 nan 8.310 nan 0.000 0.474 105 A N 4.558 127.480 122.820 0.170 0.000 5.236 105 A HA -0.345 2.745 4.320 -2.050 0.000 0.326 105 A C 1.189 178.910 177.584 0.228 0.000 1.825 105 A CA 1.901 54.122 52.037 0.307 0.000 0.710 105 A CB -2.189 17.105 19.000 0.491 0.000 1.383 105 A HN 1.864 nan 8.150 nan 0.000 0.386 106 Y N 1.336 121.721 120.300 0.141 0.000 2.207 106 Y HA 0.039 3.359 4.550 -2.050 0.000 0.287 106 Y C 2.447 178.364 175.900 0.028 0.000 1.156 106 Y CA 2.643 60.777 58.100 0.057 0.000 1.182 106 Y CB -0.891 37.589 38.460 0.033 0.000 0.979 106 Y HN 0.818 nan 8.280 nan 0.000 0.521 107 G N -0.197 108.561 108.800 -0.070 0.000 2.440 107 G HA2 -0.286 2.444 3.960 -2.050 0.000 0.218 107 G HA3 -0.286 2.444 3.960 -2.050 0.000 0.218 107 G C 1.835 176.641 174.900 -0.156 0.000 1.154 107 G CA 0.814 45.802 45.100 -0.187 0.000 0.767 107 G HN 0.619 nan 8.290 nan 0.000 0.552 108 G N 1.123 109.900 108.800 -0.039 0.000 2.421 108 G HA2 0.024 2.754 3.960 -2.050 0.000 0.216 108 G HA3 0.024 2.754 3.960 -2.050 0.000 0.216 108 G C 2.079 176.988 174.900 0.015 0.000 1.171 108 G CA 1.597 46.704 45.100 0.012 0.000 0.775 108 G HN 0.659 nan 8.290 nan 0.000 0.543 109 A N 0.470 123.278 122.820 -0.019 0.000 1.883 109 A HA -0.011 3.079 4.320 -2.050 0.000 0.217 109 A C 2.392 179.936 177.584 -0.067 0.000 1.186 109 A CA 1.808 53.875 52.037 0.051 0.000 0.624 109 A CB -0.588 18.363 19.000 -0.082 0.000 0.822 109 A HN 0.426 nan 8.150 nan 0.000 0.444 110 L N -0.222 120.765 121.223 -0.394 0.000 2.012 110 L HA -0.135 2.976 4.340 -2.050 0.000 0.210 110 L C 2.784 179.648 176.870 -0.010 0.000 1.073 110 L CA 2.323 56.981 54.840 -0.303 0.000 0.748 110 L CB -0.826 40.926 42.059 -0.512 0.000 0.891 110 L HN 0.382 nan 8.230 nan 0.000 0.431 111 A N -0.671 122.141 122.820 -0.014 0.000 1.917 111 A HA -0.230 2.860 4.320 -2.050 0.000 0.219 111 A C 2.275 179.977 177.584 0.197 0.000 1.182 111 A CA 2.237 54.328 52.037 0.089 0.000 0.633 111 A CB -0.988 18.038 19.000 0.044 0.000 0.819 111 A HN 0.518 nan 8.150 nan 0.000 0.448 112 L N -0.978 120.349 121.223 0.173 0.000 2.046 112 L HA -0.186 2.924 4.340 -2.050 0.000 0.208 112 L C 3.093 180.096 176.870 0.223 0.000 1.077 112 L CA 1.109 56.065 54.840 0.195 0.000 0.747 112 L CB -0.529 41.655 42.059 0.208 0.000 0.896 112 L HN 0.431 nan 8.230 nan 0.000 0.432 113 A N -0.981 122.015 122.820 0.293 0.000 1.972 113 A HA -0.271 2.819 4.320 -2.050 0.000 0.219 113 A C 2.168 179.881 177.584 0.216 0.000 1.169 113 A CA 1.451 53.668 52.037 0.300 0.000 0.635 113 A CB -0.776 18.457 19.000 0.389 0.000 0.810 113 A HN 0.483 nan 8.150 nan 0.000 0.446 114 Y N 0.501 120.880 120.300 0.133 0.000 2.133 114 Y HA -0.037 3.283 4.550 -2.049 0.000 0.287 114 Y C 2.679 178.670 175.900 0.151 0.000 1.134 114 Y CA 1.386 59.584 58.100 0.164 0.000 1.133 114 Y CB -0.621 37.927 38.460 0.146 0.000 0.987 114 Y HN 0.293 nan 8.280 nan 0.000 0.502 115 A N -0.319 122.630 122.820 0.215 0.000 1.908 115 A HA -0.206 2.884 4.320 -2.050 0.000 0.218 115 A C 2.346 179.917 177.584 -0.021 0.000 1.181 115 A CA 2.165 54.262 52.037 0.101 0.000 0.627 115 A CB -1.475 17.618 19.000 0.155 0.000 0.818 115 A HN 0.380 nan 8.150 nan 0.000 0.445 116 V N -0.086 119.826 119.914 -0.003 0.000 2.380 116 V HA -0.301 2.589 4.120 -2.050 0.000 0.251 116 V C 2.545 178.556 176.094 -0.138 0.000 1.063 116 V CA 2.635 64.907 62.300 -0.046 0.000 1.055 116 V CB -0.522 31.293 31.823 -0.012 0.000 0.657 116 V HN 0.748 nan 8.190 nan 0.000 0.455 117 K N -1.581 118.670 120.400 -0.249 0.000 2.244 117 K HA 0.019 3.109 4.320 -2.050 0.000 0.200 117 K C 0.631 176.860 176.600 -0.620 0.000 1.052 117 K CA 0.467 56.465 56.287 -0.482 0.000 0.980 117 K CB 0.334 32.432 32.500 -0.670 0.000 0.838 117 K HN 0.479 nan 8.250 nan 0.000 0.481 118 Y N 1.785 121.879 120.300 -0.342 0.000 2.617 118 Y HA 0.173 3.493 4.550 -2.051 0.000 0.328 118 Y C 0.842 176.588 175.900 -0.257 0.000 0.946 118 Y CA -0.712 57.187 58.100 -0.334 0.000 1.241 118 Y CB 0.544 38.691 38.460 -0.522 0.000 1.226 118 Y HN 0.157 nan 8.280 nan 0.000 0.582 119 Q N -0.555 119.209 119.800 -0.060 0.000 2.369 119 Q HA -0.151 2.959 4.340 -2.050 0.000 0.206 119 Q C 0.467 176.455 176.000 -0.019 0.000 0.963 119 Q CA 1.770 57.573 55.803 0.001 0.000 0.894 119 Q CB -0.299 28.433 28.738 -0.010 0.000 0.965 119 Q HN 0.507 nan 8.270 nan 0.000 0.475 120 D N -0.375 119.967 120.400 -0.097 0.000 2.371 120 D HA -0.169 3.241 4.640 -2.050 0.000 0.221 120 D C 1.002 177.170 176.300 -0.221 0.000 0.986 120 D CA 0.750 54.644 54.000 -0.177 0.000 0.899 120 D CB -0.163 40.487 40.800 -0.251 0.000 0.902 120 D HN 0.372 nan 8.370 nan 0.000 0.530 121 H N -0.536 118.553 119.070 0.031 0.000 2.549 121 H HA 0.376 3.701 4.556 -2.051 0.000 0.279 121 H C 0.022 175.369 175.328 0.032 0.000 1.018 121 H CA -0.093 55.977 56.048 0.037 0.000 1.175 121 H CB 0.646 30.454 29.762 0.077 0.000 1.485 121 H HN 0.188 nan 8.280 nan 0.000 0.543 122 L N -0.083 121.194 121.223 0.091 0.000 2.341 122 L HA 0.364 3.474 4.340 -2.050 0.000 0.267 122 L C 0.967 177.743 176.870 -0.157 0.000 1.009 122 L CA -0.661 54.176 54.840 -0.006 0.000 0.819 122 L CB 2.439 44.556 42.059 0.097 0.000 1.323 122 L HN -0.220 nan 8.230 nan 0.000 0.425 123 K N 0.486 120.646 120.400 -0.400 0.000 2.367 123 K HA 0.386 3.476 4.320 -2.050 0.000 0.195 123 K C 0.344 176.681 176.600 -0.438 0.000 1.060 123 K CA 0.120 56.083 56.287 -0.540 0.000 1.022 123 K CB 1.393 33.327 32.500 -0.944 0.000 0.894 123 K HN 0.799 nan 8.250 nan 0.000 0.540 124 G N 1.271 109.905 108.800 -0.276 0.000 2.616 124 G HA2 0.436 3.166 3.960 -2.050 0.000 0.294 124 G HA3 0.436 3.166 3.960 -2.050 0.000 0.294 124 G C -2.456 172.655 174.900 0.352 0.000 1.489 124 G CA -0.737 44.515 45.100 0.255 0.000 0.836 124 G HN -0.014 nan 8.290 nan 0.000 0.527 125 L N 0.897 122.304 121.223 0.306 0.000 2.385 125 L HA 0.858 3.968 4.340 -2.050 0.000 0.273 125 L C -0.945 175.967 176.870 0.071 0.000 0.990 125 L CA -0.830 54.121 54.840 0.184 0.000 0.821 125 L CB 1.626 43.765 42.059 0.134 0.000 1.279 125 L HN 0.486 nan 8.230 nan 0.000 0.412 126 I N 5.531 126.115 120.570 0.023 0.000 2.436 126 I HA 0.495 3.435 4.170 -2.050 0.000 0.289 126 I C -1.042 175.053 176.117 -0.037 0.000 1.010 126 I CA -0.869 60.372 61.300 -0.099 0.000 1.098 126 I CB 2.019 39.944 38.000 -0.125 0.000 1.266 126 I HN 0.247 nan 8.210 nan 0.000 0.434 127 V N 4.735 124.624 119.914 -0.041 0.000 2.444 127 V HA 0.399 3.289 4.120 -2.050 0.000 0.294 127 V C -0.191 175.917 176.094 0.024 0.000 1.022 127 V CA -0.382 61.926 62.300 0.012 0.000 0.850 127 V CB 1.747 33.592 31.823 0.038 0.000 0.992 127 V HN 0.738 nan 8.190 nan 0.000 0.426 128 S N 3.025 118.749 115.700 0.039 0.000 2.596 128 S HA 0.612 3.853 4.470 -2.050 0.000 0.318 128 S C 0.882 175.477 174.600 -0.007 0.000 1.097 128 S CA 0.134 58.357 58.200 0.038 0.000 1.080 128 S CB 1.338 64.583 63.200 0.075 0.000 0.991 128 S HN 1.497 nan 8.310 nan 0.000 0.471 129 G N 2.827 111.644 108.800 0.027 0.000 2.203 129 G HA2 -0.208 2.522 3.960 -2.050 0.000 0.263 129 G HA3 -0.208 2.522 3.960 -2.050 0.000 0.263 129 G C 0.484 175.493 174.900 0.182 0.000 1.012 129 G CA 0.126 45.282 45.100 0.093 0.000 0.749 129 G HN 1.008 nan 8.290 nan 0.000 0.512 130 G N -0.941 107.938 108.800 0.132 0.000 2.535 130 G HA2 0.899 3.629 3.960 -2.050 0.000 0.282 130 G HA3 0.899 3.629 3.960 -2.050 0.000 0.282 130 G C -0.135 174.865 174.900 0.168 0.000 1.350 130 G CA -0.169 45.020 45.100 0.148 0.000 1.039 130 G HN 1.621 nan 8.290 nan 0.000 0.509 131 L N -3.843 117.493 121.223 0.189 0.000 2.653 131 L HA 0.626 3.736 4.340 -2.050 0.000 0.257 131 L C 0.427 177.460 176.870 0.273 0.000 0.969 131 L CA -0.378 54.588 54.840 0.210 0.000 0.869 131 L CB 1.883 44.079 42.059 0.228 0.000 1.439 131 L HN 0.510 nan 8.230 nan 0.000 0.414 132 S N -1.015 114.800 115.700 0.192 0.000 2.523 132 S HA 0.356 3.596 4.470 -2.050 0.000 0.217 132 S C 0.474 175.064 174.600 -0.017 0.000 0.996 132 S CA 0.363 58.624 58.200 0.101 0.000 0.921 132 S CB 0.147 63.355 63.200 0.014 0.000 0.829 132 S HN 0.898 nan 8.310 nan 0.000 0.495 133 S N 0.196 115.967 115.700 0.119 0.000 2.720 133 S HA 0.481 3.721 4.470 -2.050 0.000 0.278 133 S C 0.532 175.250 174.600 0.198 0.000 1.172 133 S CA -0.570 57.687 58.200 0.094 0.000 1.019 133 S CB 1.389 64.605 63.200 0.027 0.000 1.049 133 S HN 0.043 nan 8.310 nan 0.000 0.483 134 V N 6.554 126.634 119.914 0.277 0.000 2.358 134 V HA 0.005 2.895 4.120 -2.050 0.000 0.246 134 V C -1.013 175.176 176.094 0.159 0.000 1.047 134 V CA 1.473 63.919 62.300 0.244 0.000 1.035 134 V CB -1.330 30.659 31.823 0.276 0.000 0.658 134 V HN 0.617 nan 8.190 nan 0.000 0.452 135 P HA -0.177 nan 4.420 nan 0.000 0.215 135 P C 1.962 179.315 177.300 0.089 0.000 1.157 135 P CA 1.280 64.438 63.100 0.096 0.000 0.874 135 P CB -0.096 31.649 31.700 0.075 0.000 0.790 136 L N -0.920 120.354 121.223 0.085 0.000 2.083 136 L HA -0.127 2.983 4.340 -2.050 0.000 0.209 136 L C 1.934 178.860 176.870 0.093 0.000 1.083 136 L CA 2.183 57.070 54.840 0.078 0.000 0.752 136 L CB -1.649 40.452 42.059 0.070 0.000 0.899 136 L HN -0.051 nan 8.230 nan 0.000 0.433 137 T N -1.184 113.438 114.554 0.113 0.000 2.777 137 T HA -0.142 2.978 4.350 -2.050 0.000 0.266 137 T C 1.980 176.750 174.700 0.118 0.000 1.040 137 T CA 1.555 63.728 62.100 0.123 0.000 1.141 137 T CB -0.370 68.585 68.868 0.145 0.000 0.868 137 T HN 0.209 nan 8.240 nan 0.000 0.444 138 V N 2.279 122.261 119.914 0.112 0.000 2.287 138 V HA -0.187 2.703 4.120 -2.050 0.000 0.248 138 V C 2.671 178.826 176.094 0.101 0.000 1.053 138 V CA 1.572 63.937 62.300 0.108 0.000 1.027 138 V CB -0.603 31.278 31.823 0.097 0.000 0.646 138 V HN 0.403 nan 8.190 nan 0.000 0.447 139 K N 0.196 120.649 120.400 0.088 0.000 2.020 139 K HA -0.250 2.840 4.320 -2.050 0.000 0.212 139 K C 2.085 178.732 176.600 0.079 0.000 1.050 139 K CA 1.990 58.323 56.287 0.077 0.000 0.929 139 K CB -0.388 32.151 32.500 0.067 0.000 0.714 139 K HN 0.425 nan 8.250 nan 0.000 0.443 140 E N 0.503 120.753 120.200 0.083 0.000 2.110 140 E HA -0.136 2.984 4.350 -2.050 0.000 0.193 140 E C 2.148 178.803 176.600 0.091 0.000 0.988 140 E CA 1.131 57.578 56.400 0.078 0.000 0.804 140 E CB -0.182 29.564 29.700 0.077 0.000 0.745 140 E HN 0.450 nan 8.360 nan 0.000 0.458 141 M N 0.161 119.834 119.600 0.122 0.000 2.175 141 M HA -0.127 3.123 4.480 -2.050 0.000 0.264 141 M C 1.844 178.229 176.300 0.143 0.000 1.063 141 M CA 1.053 56.458 55.300 0.174 0.000 1.119 141 M CB -0.516 32.209 32.600 0.208 0.000 1.377 141 M HN 0.120 nan 8.290 nan 0.000 0.415 142 N N 0.001 118.765 118.700 0.107 0.000 2.166 142 N HA -0.187 3.323 4.740 -2.050 0.000 0.186 142 N C 1.835 177.394 175.510 0.081 0.000 1.019 142 N CA 0.832 53.932 53.050 0.083 0.000 0.856 142 N CB -0.139 38.395 38.487 0.078 0.000 0.993 142 N HN 0.317 nan 8.380 nan 0.000 0.426 143 R N 1.453 122.002 120.500 0.082 0.000 2.081 143 R HA -0.055 3.056 4.340 -2.050 0.000 0.235 143 R C 2.118 178.470 176.300 0.088 0.000 1.131 143 R CA 0.893 57.038 56.100 0.074 0.000 0.960 143 R CB -0.175 30.164 30.300 0.064 0.000 0.856 143 R HN 0.190 nan 8.270 nan 0.000 0.436 144 L N 0.507 121.787 121.223 0.095 0.000 2.042 144 L HA -0.203 2.907 4.340 -2.050 0.000 0.210 144 L C 2.465 179.465 176.870 0.216 0.000 1.076 144 L CA 1.338 56.239 54.840 0.102 0.000 0.749 144 L CB -0.429 41.604 42.059 -0.044 0.000 0.893 144 L HN 0.290 nan 8.230 nan 0.000 0.432 145 I N -0.214 120.482 120.570 0.209 0.000 2.286 145 I HA -0.280 2.660 4.170 -2.050 0.000 0.248 145 I C 1.999 178.173 176.117 0.096 0.000 1.115 145 I CA 1.103 62.478 61.300 0.126 0.000 1.392 145 I CB -0.393 37.579 38.000 -0.047 0.000 1.065 145 I HN 0.259 nan 8.210 nan 0.000 0.418 146 D N 0.751 121.202 120.400 0.085 0.000 2.219 146 D HA -0.162 3.249 4.640 -2.050 0.000 0.205 146 D C 1.897 178.244 176.300 0.077 0.000 0.970 146 D CA 1.073 55.114 54.000 0.069 0.000 0.851 146 D CB -0.102 40.734 40.800 0.060 0.000 0.943 146 D HN 0.403 nan 8.370 nan 0.000 0.488 147 E N -0.403 119.859 120.200 0.103 0.000 2.482 147 E HA -0.008 3.112 4.350 -2.050 0.000 0.196 147 E C 0.210 176.883 176.600 0.121 0.000 1.047 147 E CA -0.248 56.217 56.400 0.109 0.000 0.869 147 E CB 0.296 30.072 29.700 0.127 0.000 0.836 147 E HN 0.071 nan 8.360 nan 0.000 0.520 148 L N 1.625 122.927 121.223 0.131 0.000 2.453 148 L HA 0.153 3.263 4.340 -2.050 0.000 0.261 148 L C -2.019 174.878 176.870 0.045 0.000 1.179 148 L CA -1.960 52.953 54.840 0.121 0.000 0.813 148 L CB 0.139 42.286 42.059 0.147 0.000 1.110 148 L HN -0.092 nan 8.230 nan 0.000 0.466 149 P HA -0.023 nan 4.420 nan 0.000 0.265 149 P C 0.012 177.255 177.300 -0.095 0.000 1.193 149 P CA 0.058 63.113 63.100 -0.075 0.000 0.765 149 P CB 0.627 32.231 31.700 -0.160 0.000 0.823 150 A N 4.619 127.391 122.820 -0.080 0.000 1.929 150 A HA -0.299 2.791 4.320 -2.050 0.000 0.221 150 A C 2.236 179.758 177.584 -0.104 0.000 1.211 150 A CA 2.495 54.491 52.037 -0.069 0.000 0.657 150 A CB -1.328 17.636 19.000 -0.060 0.000 0.827 150 A HN 0.668 nan 8.150 nan 0.000 0.462 151 K N -1.430 118.838 120.400 -0.219 0.000 2.001 151 K HA -0.222 2.869 4.320 -2.050 0.000 0.214 151 K C 1.918 178.394 176.600 -0.206 0.000 1.050 151 K CA 2.208 58.322 56.287 -0.288 0.000 0.934 151 K CB -0.410 31.765 32.500 -0.541 0.000 0.718 151 K HN 0.669 nan 8.250 nan 0.000 0.443 152 Y N -0.055 120.187 120.300 -0.096 0.000 2.263 152 Y HA -0.098 3.223 4.550 -2.049 0.000 0.292 152 Y C 2.648 178.516 175.900 -0.053 0.000 1.130 152 Y CA 0.923 58.965 58.100 -0.096 0.000 1.179 152 Y CB -0.073 38.258 38.460 -0.214 0.000 0.998 152 Y HN 0.137 nan 8.280 nan 0.000 0.532 153 R N 0.676 121.228 120.500 0.086 0.000 2.115 153 R HA -0.155 2.955 4.340 -2.050 0.000 0.230 153 R C 1.102 177.440 176.300 0.064 0.000 1.111 153 R CA 1.829 57.962 56.100 0.055 0.000 0.976 153 R CB -0.093 30.228 30.300 0.035 0.000 0.870 153 R HN 0.293 nan 8.270 nan 0.000 0.445 154 D N -0.075 120.360 120.400 0.058 0.000 2.213 154 D HA -0.008 3.402 4.640 -2.050 0.000 0.205 154 D C 1.588 177.963 176.300 0.125 0.000 0.961 154 D CA 1.069 55.105 54.000 0.060 0.000 0.853 154 D CB 0.091 40.904 40.800 0.022 0.000 0.967 154 D HN 0.347 nan 8.370 nan 0.000 0.496 155 A N 1.090 124.038 122.820 0.213 0.000 2.015 155 A HA -0.092 2.998 4.320 -2.050 0.000 0.219 155 A C 2.103 180.011 177.584 0.541 0.000 1.163 155 A CA 0.613 52.914 52.037 0.439 0.000 0.646 155 A CB -0.281 18.972 19.000 0.421 0.000 0.806 155 A HN 0.079 nan 8.150 nan 0.000 0.448 156 I N 0.831 121.614 120.570 0.355 0.000 2.233 156 I HA -0.229 2.711 4.170 -2.050 0.000 0.243 156 I C 2.514 178.870 176.117 0.397 0.000 1.093 156 I CA 2.116 63.681 61.300 0.441 0.000 1.380 156 I CB -1.122 36.963 38.000 0.142 0.000 1.067 156 I HN 0.593 nan 8.210 nan 0.000 0.413 157 K N 1.122 121.648 120.400 0.210 0.000 2.103 157 K HA -0.170 2.920 4.320 -2.050 0.000 0.204 157 K C 2.159 178.795 176.600 0.060 0.000 1.052 157 K CA 1.053 57.416 56.287 0.127 0.000 0.945 157 K CB -0.228 32.315 32.500 0.072 0.000 0.722 157 K HN 0.114 nan 8.250 nan 0.000 0.443 158 K N 0.535 120.943 120.400 0.013 0.000 1.965 158 K HA -0.152 2.938 4.320 -2.050 0.000 0.214 158 K C 1.900 178.336 176.600 -0.274 0.000 1.046 158 K CA 1.716 57.888 56.287 -0.191 0.000 0.944 158 K CB -0.272 32.012 32.500 -0.359 0.000 0.726 158 K HN 0.229 nan 8.250 nan 0.000 0.441 159 Y N -0.199 120.121 120.300 0.034 0.000 2.457 159 Y HA 0.041 3.361 4.550 -2.050 0.000 0.292 159 Y C 2.277 177.981 175.900 -0.327 0.000 1.125 159 Y CA 0.812 58.839 58.100 -0.121 0.000 1.254 159 Y CB -0.276 38.139 38.460 -0.075 0.000 1.012 159 Y HN 0.300 nan 8.280 nan 0.000 0.555 160 G N -1.141 107.654 108.800 -0.008 0.000 2.421 160 G HA2 -0.177 2.553 3.960 -2.050 0.000 0.217 160 G HA3 -0.177 2.553 3.960 -2.050 0.000 0.217 160 G C 1.754 176.635 174.900 -0.031 0.000 1.143 160 G CA 1.007 46.107 45.100 -0.000 0.000 0.784 160 G HN 0.307 nan 8.290 nan 0.000 0.541 161 S N 0.378 116.062 115.700 -0.027 0.000 2.461 161 S HA -0.044 3.196 4.470 -2.050 0.000 0.228 161 S C 2.395 176.940 174.600 -0.093 0.000 1.005 161 S CA 1.203 59.383 58.200 -0.033 0.000 0.942 161 S CB -0.004 63.181 63.200 -0.024 0.000 0.776 161 S HN 0.568 nan 8.310 nan 0.000 0.514 162 S N 0.156 115.759 115.700 -0.161 0.000 2.540 162 S HA 0.393 3.633 4.470 -2.050 0.000 0.218 162 S C 1.296 175.738 174.600 -0.263 0.000 0.977 162 S CA 0.532 58.632 58.200 -0.167 0.000 0.918 162 S CB 0.145 63.259 63.200 -0.144 0.000 0.806 162 S HN 0.624 nan 8.310 nan 0.000 0.496 163 G N 1.019 109.536 108.800 -0.470 0.000 2.160 163 G HA2 -0.244 2.486 3.960 -2.050 0.000 0.251 163 G HA3 -0.244 2.486 3.960 -2.050 0.000 0.251 163 G C 0.186 174.528 174.900 -0.931 0.000 1.008 163 G CA 0.250 44.825 45.100 -0.875 0.000 0.724 163 G HN 0.632 nan 8.290 nan 0.000 0.514 164 S N 0.274 115.563 115.700 -0.684 0.000 3.697 164 S HA 0.363 3.603 4.470 -2.050 0.000 0.207 164 S C 1.273 175.576 174.600 -0.495 0.000 1.459 164 S CA -0.371 57.597 58.200 -0.387 0.000 1.122 164 S CB -0.323 62.843 63.200 -0.056 0.000 1.311 164 S HN 0.480 nan 8.310 nan 0.000 0.487 165 Y N 1.252 121.371 120.300 -0.302 0.000 2.497 165 Y HA -0.089 3.232 4.550 -2.049 0.000 0.292 165 Y C 2.523 178.407 175.900 -0.028 0.000 1.137 165 Y CA 0.420 58.324 58.100 -0.327 0.000 1.285 165 Y CB 0.039 38.421 38.460 -0.130 0.000 0.991 165 Y HN 0.468 nan 8.280 nan 0.000 0.556 166 E N 1.091 121.322 120.200 0.053 0.000 2.442 166 E HA -0.094 3.026 4.350 -2.050 0.000 0.195 166 E C -0.111 176.493 176.600 0.007 0.000 1.030 166 E CA 0.098 56.529 56.400 0.052 0.000 0.869 166 E CB -0.689 29.025 29.700 0.024 0.000 0.857 166 E HN 0.355 nan 8.360 nan 0.000 0.505 167 N N 3.481 122.145 118.700 -0.059 0.000 2.356 167 N HA -0.061 3.449 4.740 -2.050 0.000 0.252 167 N C -1.360 174.082 175.510 -0.113 0.000 1.241 167 N CA -0.606 52.337 53.050 -0.178 0.000 0.861 167 N CB 0.953 39.133 38.487 -0.511 0.000 1.075 167 N HN -0.138 nan 8.380 nan 0.000 0.461 168 P HA -0.159 nan 4.420 nan 0.000 0.218 168 P C 0.128 177.393 177.300 -0.058 0.000 1.149 168 P CA 1.526 64.585 63.100 -0.067 0.000 0.817 168 P CB 0.218 31.882 31.700 -0.060 0.000 0.785 169 E N -1.346 118.769 120.200 -0.140 0.000 2.152 169 E HA -0.168 2.952 4.350 -2.050 0.000 0.192 169 E C 2.181 178.810 176.600 0.049 0.000 0.983 169 E CA 0.653 57.025 56.400 -0.047 0.000 0.818 169 E CB -0.588 29.060 29.700 -0.087 0.000 0.758 169 E HN 0.257 nan 8.360 nan 0.000 0.467 170 Y N 1.784 121.998 120.300 -0.143 0.000 2.163 170 Y HA -0.245 3.076 4.550 -2.048 0.000 0.288 170 Y C 2.459 178.394 175.900 0.058 0.000 1.136 170 Y CA 1.778 59.897 58.100 0.033 0.000 1.147 170 Y CB -0.018 38.466 38.460 0.040 0.000 0.987 170 Y HN -0.072 nan 8.280 nan 0.000 0.509 171 Q N 0.779 120.644 119.800 0.109 0.000 2.234 171 Q HA -0.219 2.892 4.340 -2.050 0.000 0.206 171 Q C 2.106 178.061 176.000 -0.075 0.000 0.980 171 Q CA 1.991 57.800 55.803 0.009 0.000 0.869 171 Q CB -0.260 28.500 28.738 0.038 0.000 0.912 171 Q HN 0.691 nan 8.270 nan 0.000 0.436 172 E N -1.455 118.720 120.200 -0.041 0.000 2.107 172 E HA -0.100 3.020 4.350 -2.050 0.000 0.191 172 E C 1.616 178.086 176.600 -0.216 0.000 0.982 172 E CA 0.772 57.138 56.400 -0.057 0.000 0.809 172 E CB -0.101 29.646 29.700 0.079 0.000 0.756 172 E HN 0.435 nan 8.360 nan 0.000 0.459 173 A N 0.329 123.050 122.820 -0.165 0.000 1.929 173 A HA -0.086 3.005 4.320 -2.050 0.000 0.216 173 A C 2.312 179.786 177.584 -0.183 0.000 1.176 173 A CA 1.043 52.928 52.037 -0.254 0.000 0.628 173 A CB -0.414 18.554 19.000 -0.053 0.000 0.816 173 A HN 0.199 nan 8.150 nan 0.000 0.444 174 V N 0.765 120.558 119.914 -0.201 0.000 2.295 174 V HA -0.303 2.587 4.120 -2.050 0.000 0.246 174 V C 2.176 178.103 176.094 -0.279 0.000 1.049 174 V CA 2.295 64.483 62.300 -0.186 0.000 1.024 174 V CB -1.160 30.441 31.823 -0.369 0.000 0.648 174 V HN 0.640 nan 8.190 nan 0.000 0.447 175 N N -1.162 117.414 118.700 -0.207 0.000 2.120 175 N HA -0.227 3.283 4.740 -2.050 0.000 0.188 175 N C 1.929 177.521 175.510 0.136 0.000 1.024 175 N CA 1.559 54.579 53.050 -0.051 0.000 0.852 175 N CB -0.248 38.218 38.487 -0.034 0.000 1.003 175 N HN 0.592 nan 8.380 nan 0.000 0.424 176 Y N 0.823 121.043 120.300 -0.134 0.000 2.114 176 Y HA -0.278 3.045 4.550 -2.046 0.000 0.284 176 Y C 2.199 178.118 175.900 0.031 0.000 1.143 176 Y CA 1.531 59.536 58.100 -0.158 0.000 1.135 176 Y CB -0.479 37.642 38.460 -0.564 0.000 0.980 176 Y HN 0.019 nan 8.280 nan 0.000 0.499 177 F N -0.510 119.541 119.950 0.168 0.000 2.126 177 F HA -0.328 2.972 4.527 -2.046 0.000 0.299 177 F C 1.881 177.875 175.800 0.325 0.000 1.096 177 F CA 1.740 59.882 58.000 0.235 0.000 1.255 177 F CB -0.815 38.321 39.000 0.227 0.000 0.997 177 F HN 0.107 nan 8.300 nan 0.000 0.479 178 Y N -0.062 120.485 120.300 0.412 0.000 2.145 178 Y HA -0.218 3.104 4.550 -2.046 0.000 0.286 178 Y C 2.850 178.804 175.900 0.090 0.000 1.145 178 Y CA 1.561 59.828 58.100 0.279 0.000 1.148 178 Y CB -1.516 37.131 38.460 0.312 0.000 0.981 178 Y HN 0.214 nan 8.280 nan 0.000 0.507 179 H N -0.882 118.355 119.070 0.278 0.000 2.561 179 H HA -0.086 3.240 4.556 -2.050 0.000 0.278 179 H C 1.614 176.862 175.328 -0.135 0.000 1.014 179 H CA 1.224 57.342 56.048 0.116 0.000 1.211 179 H CB 0.338 30.053 29.762 -0.079 0.000 1.365 179 H HN 0.359 nan 8.280 nan 0.000 0.594 180 Q N -0.906 118.764 119.800 -0.217 0.000 2.442 180 Q HA 0.019 3.129 4.340 -2.050 0.000 0.228 180 Q C 1.111 176.732 176.000 -0.631 0.000 0.902 180 Q CA 0.666 56.139 55.803 -0.550 0.000 0.933 180 Q CB 0.767 29.010 28.738 -0.825 0.000 1.071 180 Q HN 0.426 nan 8.270 nan 0.000 0.562 181 H N -1.612 117.340 119.070 -0.197 0.000 3.360 181 H HA 0.212 3.535 4.556 -2.054 0.000 0.262 181 H C 0.800 176.098 175.328 -0.050 0.000 1.149 181 H CA 0.127 56.071 56.048 -0.174 0.000 1.181 181 H CB 1.058 30.519 29.762 -0.501 0.000 1.564 181 H HN 0.164 nan 8.280 nan 0.000 0.565 182 L N -0.204 121.038 121.223 0.032 0.000 2.347 182 L HA 0.386 3.496 4.340 -2.050 0.000 0.196 182 L C 0.003 176.771 176.870 -0.169 0.000 1.072 182 L CA 1.052 55.830 54.840 -0.104 0.000 0.817 182 L CB 0.956 42.808 42.059 -0.346 0.000 1.029 182 L HN 0.015 nan 8.230 nan 0.000 0.478 183 L N 0.597 121.700 121.223 -0.200 0.000 2.541 183 L HA 0.387 3.497 4.340 -2.050 0.000 0.266 183 L C -0.587 176.309 176.870 0.043 0.000 0.966 183 L CA -0.430 54.259 54.840 -0.252 0.000 0.871 183 L CB 1.471 42.988 42.059 -0.902 0.000 1.232 183 L HN 0.083 nan 8.230 nan 0.000 0.408 184 R N 2.469 123.008 120.500 0.065 0.000 4.792 184 R HA 0.223 3.333 4.340 -2.050 0.000 0.205 184 R C -0.263 176.138 176.300 0.169 0.000 1.875 184 R CA -0.000 56.162 56.100 0.103 0.000 1.588 184 R CB 0.274 30.603 30.300 0.049 0.000 1.401 184 R HN 0.348 nan 8.270 nan 0.000 0.834 185 S N -0.025 115.877 115.700 0.337 0.000 2.564 185 S HA 0.189 3.429 4.470 -2.050 0.000 0.274 185 S C 0.266 175.133 174.600 0.445 0.000 1.124 185 S CA -0.824 57.575 58.200 0.331 0.000 0.869 185 S CB 1.303 64.672 63.200 0.282 0.000 1.105 185 S HN 0.397 nan 8.310 nan 0.000 0.472 186 E N 1.584 121.904 120.200 0.199 0.000 2.190 186 E HA 0.182 3.302 4.350 -2.050 0.000 0.191 186 E C -0.036 176.568 176.600 0.008 0.000 0.978 186 E CA 0.450 56.870 56.400 0.032 0.000 0.839 186 E CB -0.070 29.597 29.700 -0.054 0.000 0.787 186 E HN 0.438 nan 8.360 nan 0.000 0.473 187 D N 0.703 121.168 120.400 0.108 0.000 2.518 187 D HA 0.077 3.487 4.640 -2.050 0.000 0.230 187 D C -1.119 175.309 176.300 0.213 0.000 1.138 187 D CA -0.736 53.318 54.000 0.090 0.000 0.964 187 D CB -0.134 40.698 40.800 0.053 0.000 1.011 187 D HN -0.016 nan 8.370 nan 0.000 0.517 188 W N 4.047 125.305 121.300 -0.070 0.000 2.210 188 W HA 0.233 3.669 4.660 -2.041 0.000 0.330 188 W C -1.648 174.732 176.519 -0.232 0.000 1.334 188 W CA -2.451 54.797 57.345 -0.163 0.000 1.227 188 W CB -0.391 28.969 29.460 -0.167 0.000 1.178 188 W HN 0.287 nan 8.180 nan 0.000 0.560 189 P HA 0.104 nan 4.420 nan 0.000 0.275 189 P C -2.100 175.011 177.300 -0.315 0.000 1.228 189 P CA -1.124 61.757 63.100 -0.365 0.000 0.786 189 P CB 1.197 32.373 31.700 -0.874 0.000 0.927 190 P HA -0.186 nan 4.420 nan 0.000 0.216 190 P C 1.281 178.462 177.300 -0.199 0.000 1.150 190 P CA 1.611 64.614 63.100 -0.162 0.000 0.843 190 P CB 0.073 31.704 31.700 -0.114 0.000 0.787 191 E N -0.808 119.229 120.200 -0.271 0.000 2.058 191 E HA -0.133 2.988 4.350 -2.050 0.000 0.194 191 E C 2.019 178.489 176.600 -0.216 0.000 0.997 191 E CA 1.064 57.332 56.400 -0.220 0.000 0.801 191 E CB -1.278 28.332 29.700 -0.151 0.000 0.746 191 E HN 0.025 nan 8.360 nan 0.000 0.450 192 V N 0.849 120.530 119.914 -0.387 0.000 2.261 192 V HA -0.253 2.637 4.120 -2.050 0.000 0.246 192 V C 2.247 178.215 176.094 -0.209 0.000 1.047 192 V CA 1.646 63.751 62.300 -0.325 0.000 1.015 192 V CB -0.557 30.916 31.823 -0.583 0.000 0.642 192 V HN 0.246 nan 8.190 nan 0.000 0.446 193 L N -0.052 121.081 121.223 -0.151 0.000 2.127 193 L HA -0.245 2.865 4.340 -2.050 0.000 0.211 193 L C 2.531 179.334 176.870 -0.113 0.000 1.089 193 L CA 2.012 56.812 54.840 -0.066 0.000 0.757 193 L CB -0.653 41.385 42.059 -0.035 0.000 0.899 193 L HN 0.335 nan 8.230 nan 0.000 0.434 194 K N -0.256 120.064 120.400 -0.133 0.000 2.155 194 K HA -0.104 2.987 4.320 -2.050 0.000 0.203 194 K C 2.186 178.735 176.600 -0.085 0.000 1.052 194 K CA 1.256 57.448 56.287 -0.160 0.000 0.948 194 K CB 0.106 32.526 32.500 -0.132 0.000 0.728 194 K HN 0.110 nan 8.250 nan 0.000 0.448 195 S N 1.003 116.683 115.700 -0.034 0.000 2.387 195 S HA -0.014 3.226 4.470 -2.050 0.000 0.226 195 S C 1.736 176.281 174.600 -0.091 0.000 1.026 195 S CA 0.858 59.065 58.200 0.010 0.000 0.972 195 S CB -0.137 63.085 63.200 0.037 0.000 0.814 195 S HN 0.245 nan 8.310 nan 0.000 0.477 196 L N 1.083 122.215 121.223 -0.152 0.000 2.046 196 L HA -0.114 2.996 4.340 -2.050 0.000 0.208 196 L C 2.683 179.463 176.870 -0.151 0.000 1.077 196 L CA 1.404 56.138 54.840 -0.178 0.000 0.747 196 L CB -0.541 41.458 42.059 -0.099 0.000 0.896 196 L HN 0.264 nan 8.230 nan 0.000 0.432 197 E N -0.172 119.943 120.200 -0.141 0.000 2.077 197 E HA -0.241 2.879 4.350 -2.050 0.000 0.193 197 E C 2.080 178.589 176.600 -0.152 0.000 0.989 197 E CA 1.538 57.838 56.400 -0.168 0.000 0.800 197 E CB -0.252 29.304 29.700 -0.239 0.000 0.746 197 E HN 0.349 nan 8.360 nan 0.000 0.452 198 Y N 0.187 120.411 120.300 -0.125 0.000 2.224 198 Y HA -0.067 3.252 4.550 -2.051 0.000 0.289 198 Y C 2.297 178.122 175.900 -0.124 0.000 1.146 198 Y CA 1.143 59.175 58.100 -0.115 0.000 1.182 198 Y CB -0.932 37.451 38.460 -0.129 0.000 0.983 198 Y HN 0.191 nan 8.280 nan 0.000 0.524 199 A N -0.029 122.768 122.820 -0.038 0.000 1.883 199 A HA -0.230 2.860 4.320 -2.050 0.000 0.217 199 A C 2.139 179.667 177.584 -0.092 0.000 1.186 199 A CA 2.003 53.934 52.037 -0.178 0.000 0.624 199 A CB -0.647 18.002 19.000 -0.584 0.000 0.822 199 A HN 0.522 nan 8.150 nan 0.000 0.444 200 E N -0.868 119.273 120.200 -0.098 0.000 2.072 200 E HA -0.144 2.976 4.350 -2.050 0.000 0.191 200 E C 2.267 178.880 176.600 0.021 0.000 0.985 200 E CA 0.802 57.186 56.400 -0.027 0.000 0.801 200 E CB -0.111 29.563 29.700 -0.043 0.000 0.750 200 E HN 0.327 nan 8.360 nan 0.000 0.452 201 R N 0.613 121.125 120.500 0.019 0.000 2.148 201 R HA 0.056 3.166 4.340 -2.050 0.000 0.223 201 R C 1.162 177.513 176.300 0.086 0.000 1.088 201 R CA 0.608 56.734 56.100 0.043 0.000 0.985 201 R CB -0.119 30.194 30.300 0.022 0.000 0.880 201 R HN 0.047 nan 8.270 nan 0.000 0.451 202 R N 0.492 121.058 120.500 0.108 0.000 2.523 202 R HA 0.216 3.326 4.340 -2.050 0.000 0.229 202 R C 1.006 177.387 176.300 0.134 0.000 1.265 202 R CA -0.525 55.648 56.100 0.121 0.000 1.081 202 R CB 0.031 30.394 30.300 0.106 0.000 1.540 202 R HN 0.025 nan 8.270 nan 0.000 0.560 203 N N -0.581 118.224 118.700 0.175 0.000 2.210 203 N HA 0.036 3.546 4.740 -2.050 0.000 0.203 203 N C 1.556 177.247 175.510 0.302 0.000 1.175 203 N CA 0.160 53.345 53.050 0.224 0.000 0.894 203 N CB 0.332 38.967 38.487 0.247 0.000 1.041 203 N HN 0.061 nan 8.380 nan 0.000 0.506 204 V N 1.009 121.058 119.914 0.224 0.000 2.261 204 V HA -0.259 2.631 4.120 -2.050 0.000 0.246 204 V C 2.060 178.211 176.094 0.095 0.000 1.047 204 V CA 1.536 63.895 62.300 0.099 0.000 1.015 204 V CB -0.684 30.999 31.823 -0.233 0.000 0.642 204 V HN 0.198 nan 8.190 nan 0.000 0.446 205 Y N 1.162 121.436 120.300 -0.044 0.000 2.053 205 Y HA -0.311 3.009 4.550 -2.051 0.000 0.277 205 Y C 2.860 178.741 175.900 -0.032 0.000 1.159 205 Y CA 2.477 60.537 58.100 -0.068 0.000 1.125 205 Y CB -0.403 38.020 38.460 -0.063 0.000 0.969 205 Y HN 0.081 nan 8.280 nan 0.000 0.492 206 R N -0.036 120.524 120.500 0.100 0.000 2.094 206 R HA -0.205 2.905 4.340 -2.050 0.000 0.239 206 R C 1.976 178.265 176.300 -0.018 0.000 1.137 206 R CA 2.358 58.470 56.100 0.020 0.000 0.943 206 R CB -0.442 29.907 30.300 0.082 0.000 0.850 206 R HN 0.373 nan 8.270 nan 0.000 0.433 207 I N 0.530 121.138 120.570 0.064 0.000 2.162 207 I HA -0.228 2.713 4.170 -2.050 0.000 0.238 207 I C 2.468 178.611 176.117 0.044 0.000 1.076 207 I CA 1.555 62.899 61.300 0.073 0.000 1.353 207 I CB -1.062 37.035 38.000 0.162 0.000 1.063 207 I HN 0.344 nan 8.210 nan 0.000 0.408 208 M N -0.227 119.407 119.600 0.056 0.000 2.236 208 M HA -0.142 3.108 4.480 -2.050 0.000 0.266 208 M C 2.067 178.276 176.300 -0.153 0.000 1.070 208 M CA 1.363 56.649 55.300 -0.023 0.000 1.137 208 M CB -0.334 32.233 32.600 -0.055 0.000 1.378 208 M HN 0.352 nan 8.290 nan 0.000 0.426 209 N N -0.151 118.370 118.700 -0.297 0.000 2.418 209 N HA 0.111 3.621 4.740 -2.050 0.000 0.199 209 N C 0.661 175.939 175.510 -0.387 0.000 1.044 209 N CA 1.496 54.292 53.050 -0.423 0.000 0.943 209 N CB 1.084 39.086 38.487 -0.808 0.000 1.154 209 N HN 0.328 nan 8.380 nan 0.000 0.467 210 G N -0.323 108.178 108.800 -0.499 0.000 2.340 210 G HA2 0.010 2.740 3.960 -2.050 0.000 0.282 210 G HA3 0.010 2.740 3.960 -2.050 0.000 0.282 210 G C -2.429 172.229 174.900 -0.404 0.000 1.312 210 G CA -0.261 44.625 45.100 -0.356 0.000 0.942 210 G HN 0.122 nan 8.290 nan 0.000 0.495 211 P HA 0.029 nan 4.420 nan 0.000 0.214 211 P C 0.616 177.830 177.300 -0.143 0.000 1.163 211 P CA 2.096 64.967 63.100 -0.382 0.000 0.883 211 P CB -0.040 31.065 31.700 -0.992 0.000 0.788 212 N N -3.703 114.847 118.700 -0.249 0.000 3.278 212 N HA 0.149 3.659 4.740 -2.050 0.000 0.307 212 N C 0.617 176.031 175.510 -0.159 0.000 1.551 212 N CA -0.702 52.287 53.050 -0.102 0.000 0.794 212 N CB -0.042 38.215 38.487 -0.382 0.000 1.770 212 N HN -0.357 nan 8.380 nan 0.000 0.612 213 E N -0.200 119.985 120.200 -0.025 0.000 2.070 213 E HA -0.140 2.980 4.350 -2.050 0.000 0.197 213 E C 0.960 177.510 176.600 -0.082 0.000 1.004 213 E CA 1.654 58.043 56.400 -0.017 0.000 0.805 213 E CB -0.469 29.258 29.700 0.044 0.000 0.744 213 E HN 0.733 nan 8.360 nan 0.000 0.451 214 F N -0.631 119.280 119.950 -0.066 0.000 2.660 214 F HA 0.359 3.654 4.527 -2.053 0.000 0.302 214 F C 0.196 175.952 175.800 -0.074 0.000 1.103 214 F CA -0.275 57.637 58.000 -0.147 0.000 1.340 214 F CB -0.065 38.662 39.000 -0.455 0.000 1.048 214 F HN -0.347 nan 8.300 nan 0.000 0.551 215 T N 2.941 117.379 114.554 -0.194 0.000 3.327 215 T HA 0.413 3.533 4.350 -2.050 0.000 0.373 215 T C -0.041 174.583 174.700 -0.127 0.000 1.589 215 T CA -0.224 61.821 62.100 -0.091 0.000 1.497 215 T CB 0.038 68.792 68.868 -0.190 0.000 1.032 215 T HN 0.153 nan 8.240 nan 0.000 0.640 216 I N 3.053 123.594 120.570 -0.050 0.000 2.227 216 I HA 0.159 3.099 4.170 -2.050 0.000 0.297 216 I C 1.548 177.647 176.117 -0.030 0.000 1.173 216 I CA -0.286 60.977 61.300 -0.062 0.000 1.356 216 I CB -0.143 37.853 38.000 -0.006 0.000 1.485 216 I HN 0.473 nan 8.210 nan 0.000 0.604 217 T N -0.418 114.100 114.554 -0.059 0.000 3.134 217 T HA 0.277 3.397 4.350 -2.050 0.000 0.260 217 T C 0.918 175.603 174.700 -0.026 0.000 1.027 217 T CA -0.324 61.766 62.100 -0.017 0.000 0.913 217 T CB 0.162 69.029 68.868 -0.001 0.000 1.046 217 T HN 0.469 nan 8.240 nan 0.000 0.553 218 G N 1.545 110.311 108.800 -0.057 0.000 2.588 218 G HA2 0.352 3.082 3.960 -2.050 0.000 0.278 218 G HA3 0.352 3.082 3.960 -2.050 0.000 0.278 218 G C 1.138 176.039 174.900 0.003 0.000 1.307 218 G CA 0.104 45.175 45.100 -0.048 0.000 1.016 218 G HN 0.343 nan 8.290 nan 0.000 0.503 219 T N -1.970 112.598 114.554 0.023 0.000 3.113 219 T HA -0.065 3.055 4.350 -2.050 0.000 0.263 219 T C 1.847 176.597 174.700 0.083 0.000 1.143 219 T CA 1.250 63.385 62.100 0.058 0.000 1.090 219 T CB -0.393 68.521 68.868 0.077 0.000 0.922 219 T HN 0.594 nan 8.240 nan 0.000 0.521 220 I N -1.391 119.219 120.570 0.066 0.000 3.928 220 I HA 0.328 3.268 4.170 -2.050 0.000 0.335 220 I C 1.923 178.140 176.117 0.167 0.000 1.325 220 I CA -0.686 60.682 61.300 0.113 0.000 1.107 220 I CB -0.204 37.819 38.000 0.038 0.000 1.014 220 I HN 0.050 nan 8.210 nan 0.000 0.400 221 K N 0.407 120.876 120.400 0.116 0.000 2.281 221 K HA -0.140 2.950 4.320 -2.050 0.000 0.203 221 K C 0.393 177.081 176.600 0.147 0.000 1.046 221 K CA 1.640 57.996 56.287 0.115 0.000 0.938 221 K CB -0.319 32.226 32.500 0.075 0.000 0.737 221 K HN 0.337 nan 8.250 nan 0.000 0.458 222 D N -0.434 120.069 120.400 0.171 0.000 2.407 222 D HA 0.009 3.419 4.640 -2.050 0.000 0.208 222 D C -0.299 176.124 176.300 0.204 0.000 1.083 222 D CA -0.166 53.927 54.000 0.155 0.000 0.844 222 D CB -0.095 40.776 40.800 0.119 0.000 0.967 222 D HN 0.226 nan 8.370 nan 0.000 0.506 223 W N 2.670 124.013 121.300 0.073 0.000 2.295 223 W HA 0.151 3.580 4.660 -2.053 0.000 0.335 223 W C -0.183 176.380 176.519 0.074 0.000 1.351 223 W CA 0.665 58.059 57.345 0.082 0.000 1.273 223 W CB 0.423 29.949 29.460 0.110 0.000 1.214 223 W HN -0.247 nan 8.180 nan 0.000 0.563 224 D N 6.653 126.747 120.400 -0.510 0.000 2.419 224 D HA 0.053 3.463 4.640 -2.050 0.000 0.219 224 D C -0.301 175.611 176.300 -0.647 0.000 1.349 224 D CA -0.424 53.277 54.000 -0.498 0.000 0.964 224 D CB 0.153 40.846 40.800 -0.178 0.000 1.463 224 D HN 0.517 nan 8.370 nan 0.000 0.573 225 I N 0.663 120.726 120.570 -0.845 0.000 3.877 225 I HA 0.256 3.196 4.170 -2.050 0.000 0.332 225 I C 0.967 176.911 176.117 -0.289 0.000 1.525 225 I CA -0.447 60.524 61.300 -0.549 0.000 1.146 225 I CB 0.527 38.172 38.000 -0.592 0.000 1.137 225 I HN -0.009 nan 8.210 nan 0.000 0.424 226 T N 1.887 116.306 114.554 -0.225 0.000 2.737 226 T HA -0.192 2.928 4.350 -2.050 0.000 0.269 226 T C 1.524 176.173 174.700 -0.085 0.000 1.040 226 T CA 2.350 64.382 62.100 -0.113 0.000 1.142 226 T CB -0.388 68.435 68.868 -0.075 0.000 0.861 226 T HN 0.668 nan 8.240 nan 0.000 0.456 227 D N 1.210 121.552 120.400 -0.097 0.000 2.178 227 D HA -0.105 3.306 4.640 -2.050 0.000 0.202 227 D C 1.876 178.137 176.300 -0.065 0.000 0.974 227 D CA 0.779 54.736 54.000 -0.071 0.000 0.841 227 D CB -0.113 40.645 40.800 -0.070 0.000 0.953 227 D HN 0.280 nan 8.370 nan 0.000 0.478 228 K N 1.219 121.570 120.400 -0.082 0.000 2.137 228 K HA 0.062 3.152 4.320 -2.050 0.000 0.202 228 K C 2.547 179.121 176.600 -0.043 0.000 1.052 228 K CA 0.240 56.490 56.287 -0.063 0.000 0.961 228 K CB -0.371 32.087 32.500 -0.071 0.000 0.741 228 K HN 0.433 nan 8.250 nan 0.000 0.452 229 I N -0.703 119.843 120.570 -0.040 0.000 2.800 229 I HA -0.158 2.782 4.170 -2.050 0.000 0.266 229 I C 1.335 177.448 176.117 -0.006 0.000 1.249 229 I CA 1.072 62.367 61.300 -0.009 0.000 1.458 229 I CB -0.441 37.562 38.000 0.004 0.000 1.093 229 I HN -0.181 nan 8.210 nan 0.000 0.466 230 S N 1.408 117.097 115.700 -0.018 0.000 2.507 230 S HA 0.091 3.331 4.470 -2.050 0.000 0.235 230 S C 2.065 176.656 174.600 -0.014 0.000 0.988 230 S CA 1.004 59.194 58.200 -0.016 0.000 0.944 230 S CB -0.178 63.009 63.200 -0.022 0.000 0.762 230 S HN 0.742 nan 8.310 nan 0.000 0.526 231 A N 1.064 123.874 122.820 -0.017 0.000 2.208 231 A HA 0.205 3.295 4.320 -2.050 0.000 0.209 231 A C 0.651 178.228 177.584 -0.012 0.000 1.161 231 A CA 0.069 52.095 52.037 -0.019 0.000 0.782 231 A CB -0.222 18.760 19.000 -0.030 0.000 0.816 231 A HN 0.336 nan 8.150 nan 0.000 0.477 232 I N 0.871 121.442 120.570 0.001 0.000 2.680 232 I HA 0.047 2.987 4.170 -2.050 0.000 0.286 232 I C 0.200 176.326 176.117 0.015 0.000 1.144 232 I CA 0.616 61.925 61.300 0.015 0.000 1.370 232 I CB -0.105 37.917 38.000 0.036 0.000 1.420 232 I HN 0.032 nan 8.210 nan 0.000 0.540 233 K N 7.123 127.528 120.400 0.008 0.000 2.965 233 K HA 0.439 3.529 4.320 -2.050 0.000 0.216 233 K C -0.162 176.446 176.600 0.014 0.000 1.164 233 K CA -0.042 56.249 56.287 0.008 0.000 1.153 233 K CB 0.013 32.511 32.500 -0.004 0.000 1.045 233 K HN 0.632 nan 8.250 nan 0.000 0.460 234 I N -4.414 116.173 120.570 0.029 0.000 2.934 234 I HA 0.646 3.586 4.170 -2.050 0.000 0.306 234 I C -2.603 173.546 176.117 0.054 0.000 1.110 234 I CA -3.289 58.029 61.300 0.030 0.000 1.019 234 I CB 2.100 40.115 38.000 0.025 0.000 1.227 234 I HN -0.191 nan 8.210 nan 0.000 0.434 235 P HA 0.105 nan 4.420 nan 0.000 0.260 235 P C -0.964 176.492 177.300 0.259 0.000 1.185 235 P CA 0.540 63.646 63.100 0.010 0.000 0.763 235 P CB 0.334 31.745 31.700 -0.481 0.000 0.776 236 T N 4.286 118.988 114.554 0.246 0.000 2.824 236 T HA 0.505 3.625 4.350 -2.050 0.000 0.282 236 T C -0.743 173.888 174.700 -0.116 0.000 0.993 236 T CA -0.453 61.714 62.100 0.112 0.000 0.967 236 T CB 0.913 69.828 68.868 0.078 0.000 0.960 236 T HN 0.094 nan 8.240 nan 0.000 0.441 237 L N 4.409 125.320 121.223 -0.520 0.000 2.313 237 L HA 0.721 3.832 4.340 -2.050 0.000 0.283 237 L C -1.403 175.281 176.870 -0.310 0.000 1.013 237 L CA -0.612 53.806 54.840 -0.705 0.000 0.816 237 L CB 0.810 41.969 42.059 -1.499 0.000 1.236 237 L HN 0.646 nan 8.230 nan 0.000 0.419 238 I N 4.332 124.803 120.570 -0.164 0.000 2.418 238 I HA 0.473 3.413 4.170 -2.050 0.000 0.287 238 I C -0.269 175.844 176.117 -0.007 0.000 1.008 238 I CA -0.401 60.863 61.300 -0.060 0.000 1.104 238 I CB 2.061 40.053 38.000 -0.013 0.000 1.264 238 I HN 0.712 nan 8.210 nan 0.000 0.438 239 T N 3.181 117.769 114.554 0.057 0.000 2.887 239 T HA 0.818 3.938 4.350 -2.050 0.000 0.288 239 T C -0.879 173.921 174.700 0.166 0.000 1.021 239 T CA -0.880 61.336 62.100 0.194 0.000 1.000 239 T CB 2.295 71.338 68.868 0.290 0.000 1.034 239 T HN 0.373 nan 8.240 nan 0.000 0.467 240 V N 1.118 121.168 119.914 0.227 0.000 2.969 240 V HA 0.765 3.655 4.120 -2.050 0.000 0.304 240 V C 0.228 176.435 176.094 0.188 0.000 1.192 240 V CA -0.188 62.203 62.300 0.152 0.000 0.962 240 V CB 1.888 33.775 31.823 0.106 0.000 1.045 240 V HN 1.438 nan 8.190 nan 0.000 0.428 241 G N 2.610 111.484 108.800 0.124 0.000 2.483 241 G HA2 0.320 3.050 3.960 -2.050 0.000 0.248 241 G HA3 0.320 3.050 3.960 -2.050 0.000 0.248 241 G C 0.455 175.384 174.900 0.048 0.000 1.248 241 G CA 0.563 45.734 45.100 0.119 0.000 0.838 241 G HN 1.076 nan 8.290 nan 0.000 0.566 242 E N 0.623 120.782 120.200 -0.068 0.000 2.070 242 E HA -0.204 2.917 4.350 -2.050 0.000 0.197 242 E C 0.545 176.932 176.600 -0.355 0.000 1.004 242 E CA 1.410 57.611 56.400 -0.332 0.000 0.805 242 E CB -0.122 29.163 29.700 -0.693 0.000 0.744 242 E HN 0.651 nan 8.360 nan 0.000 0.451 243 Y N 0.667 121.040 120.300 0.120 0.000 2.708 243 Y HA 0.235 3.559 4.550 -2.044 0.000 0.287 243 Y C -0.009 176.017 175.900 0.209 0.000 1.145 243 Y CA -0.719 57.483 58.100 0.169 0.000 1.249 243 Y CB 0.008 38.556 38.460 0.146 0.000 1.152 243 Y HN -0.088 nan 8.280 nan 0.000 0.532 244 D N 2.285 122.814 120.400 0.215 0.000 2.488 244 D HA -0.099 3.311 4.640 -2.050 0.000 0.238 244 D C 1.230 177.611 176.300 0.135 0.000 1.138 244 D CA 0.400 54.522 54.000 0.203 0.000 0.873 244 D CB 1.026 41.935 40.800 0.182 0.000 1.183 244 D HN 0.670 nan 8.370 nan 0.000 0.458 245 E N 1.573 121.851 120.200 0.131 0.000 2.209 245 E HA -0.135 2.985 4.350 -2.050 0.000 0.196 245 E C 0.509 177.167 176.600 0.095 0.000 0.993 245 E CA 0.651 57.097 56.400 0.078 0.000 0.819 245 E CB 0.018 29.821 29.700 0.172 0.000 0.745 245 E HN 0.141 nan 8.360 nan 0.000 0.477 246 V N 3.623 123.615 119.914 0.130 0.000 2.184 246 V HA 0.076 2.966 4.120 -2.050 0.000 0.262 246 V C 0.443 176.616 176.094 0.132 0.000 1.209 246 V CA -0.215 62.173 62.300 0.146 0.000 1.070 246 V CB -0.347 31.599 31.823 0.205 0.000 1.244 246 V HN 0.343 nan 8.190 nan 0.000 0.477 247 T N 2.612 117.220 114.554 0.090 0.000 2.836 247 T HA -0.019 3.101 4.350 -2.050 0.000 0.343 247 T C -0.789 173.954 174.700 0.073 0.000 1.081 247 T CA -0.124 62.017 62.100 0.069 0.000 1.126 247 T CB 0.351 69.249 68.868 0.049 0.000 1.060 247 T HN 0.457 nan 8.240 nan 0.000 0.536 248 P HA -0.063 nan 4.420 nan 0.000 0.225 248 P C 1.120 178.450 177.300 0.050 0.000 1.148 248 P CA 1.067 64.194 63.100 0.045 0.000 0.779 248 P CB -0.156 31.555 31.700 0.018 0.000 0.780 249 N N -0.415 118.316 118.700 0.052 0.000 2.142 249 N HA -0.086 3.424 4.740 -2.050 0.000 0.186 249 N C 1.677 177.226 175.510 0.066 0.000 1.023 249 N CA 0.731 53.814 53.050 0.055 0.000 0.852 249 N CB -0.183 38.334 38.487 0.051 0.000 0.998 249 N HN -0.074 nan 8.380 nan 0.000 0.424 250 V N 1.199 121.158 119.914 0.075 0.000 2.358 250 V HA -0.163 2.727 4.120 -2.050 0.000 0.246 250 V C 2.322 178.472 176.094 0.092 0.000 1.047 250 V CA 1.798 64.151 62.300 0.088 0.000 1.035 250 V CB -0.836 31.051 31.823 0.105 0.000 0.658 250 V HN 0.320 nan 8.190 nan 0.000 0.452 251 A N 0.077 122.951 122.820 0.090 0.000 1.908 251 A HA -0.265 2.825 4.320 -2.050 0.000 0.218 251 A C 2.433 180.075 177.584 0.096 0.000 1.181 251 A CA 2.083 54.172 52.037 0.087 0.000 0.627 251 A CB -0.611 18.431 19.000 0.070 0.000 0.818 251 A HN 0.453 nan 8.150 nan 0.000 0.445 252 R N -0.261 120.293 120.500 0.090 0.000 2.083 252 R HA -0.129 2.981 4.340 -2.050 0.000 0.237 252 R C 1.960 178.338 176.300 0.129 0.000 1.137 252 R CA 1.934 58.108 56.100 0.123 0.000 0.951 252 R CB -0.526 29.830 30.300 0.092 0.000 0.851 252 R HN 0.329 nan 8.270 nan 0.000 0.434 253 V N 1.406 121.373 119.914 0.088 0.000 2.380 253 V HA -0.275 2.615 4.120 -2.050 0.000 0.251 253 V C 2.290 178.424 176.094 0.066 0.000 1.063 253 V CA 1.867 64.205 62.300 0.064 0.000 1.055 253 V CB -0.373 31.482 31.823 0.053 0.000 0.657 253 V HN 0.357 nan 8.190 nan 0.000 0.455 254 I N -0.925 119.700 120.570 0.091 0.000 2.353 254 I HA -0.208 2.733 4.170 -2.050 0.000 0.248 254 I C 2.480 178.667 176.117 0.116 0.000 1.119 254 I CA 1.541 62.895 61.300 0.090 0.000 1.417 254 I CB -0.632 37.428 38.000 0.100 0.000 1.078 254 I HN 0.418 nan 8.210 nan 0.000 0.421 255 H N 1.612 120.698 119.070 0.028 0.000 2.389 255 H HA -0.138 3.195 4.556 -2.038 0.000 0.299 255 H C 1.837 177.177 175.328 0.020 0.000 1.081 255 H CA 1.457 57.519 56.048 0.023 0.000 1.345 255 H CB 0.341 30.116 29.762 0.023 0.000 1.393 255 H HN 0.417 nan 8.280 nan 0.000 0.520 256 E N 0.143 120.317 120.200 -0.042 0.000 2.150 256 E HA -0.130 2.990 4.350 -2.050 0.000 0.193 256 E C 2.070 178.622 176.600 -0.080 0.000 0.985 256 E CA 0.648 56.984 56.400 -0.106 0.000 0.814 256 E CB 0.241 29.922 29.700 -0.032 0.000 0.752 256 E HN 0.190 nan 8.360 nan 0.000 0.466 257 K N 0.290 120.670 120.400 -0.033 0.000 2.137 257 K HA 0.048 3.138 4.320 -2.050 0.000 0.202 257 K C 0.258 176.846 176.600 -0.019 0.000 1.052 257 K CA 0.450 56.724 56.287 -0.022 0.000 0.961 257 K CB 0.214 32.711 32.500 -0.005 0.000 0.741 257 K HN -0.046 nan 8.250 nan 0.000 0.452 258 I N 1.416 121.982 120.570 -0.007 0.000 2.301 258 I HA 0.182 3.122 4.170 -2.050 0.000 0.292 258 I C -0.203 175.908 176.117 -0.010 0.000 1.046 258 I CA -0.726 60.580 61.300 0.009 0.000 1.282 258 I CB 0.681 38.709 38.000 0.046 0.000 1.409 258 I HN 0.008 nan 8.210 nan 0.000 0.484 259 A N 4.883 127.697 122.820 -0.010 0.000 2.498 259 A HA 0.474 3.564 4.320 -2.050 0.000 0.239 259 A C 1.469 179.064 177.584 0.020 0.000 1.068 259 A CA 0.369 52.398 52.037 -0.013 0.000 0.766 259 A CB -0.432 18.564 19.000 -0.006 0.000 1.003 259 A HN 1.358 nan 8.150 nan 0.000 0.497 260 G N 1.316 110.130 108.800 0.023 0.000 2.196 260 G HA2 -0.233 2.497 3.960 -2.050 0.000 0.268 260 G HA3 -0.233 2.497 3.960 -2.050 0.000 0.268 260 G C 0.627 175.601 174.900 0.123 0.000 0.975 260 G CA 1.124 46.268 45.100 0.072 0.000 0.648 260 G HN 2.165 nan 8.290 nan 0.000 0.538 261 S N -0.450 115.321 115.700 0.119 0.000 2.585 261 S HA 0.594 3.834 4.470 -2.050 0.000 0.273 261 S C -0.043 174.741 174.600 0.306 0.000 1.339 261 S CA -0.135 58.181 58.200 0.195 0.000 1.028 261 S CB 1.804 65.124 63.200 0.200 0.000 0.906 261 S HN 0.484 nan 8.310 nan 0.000 0.528 262 E N 0.444 120.760 120.200 0.194 0.000 2.195 262 E HA 0.562 3.682 4.350 -2.050 0.000 0.271 262 E C -1.279 175.254 176.600 -0.111 0.000 0.923 262 E CA -0.904 55.556 56.400 0.099 0.000 0.790 262 E CB 1.717 31.482 29.700 0.107 0.000 1.155 262 E HN 0.476 nan 8.360 nan 0.000 0.402 263 L N 2.675 123.697 121.223 -0.335 0.000 2.356 263 L HA 0.345 3.455 4.340 -2.050 0.000 0.277 263 L C -1.448 175.324 176.870 -0.163 0.000 0.996 263 L CA -0.472 54.149 54.840 -0.366 0.000 0.822 263 L CB 1.306 42.905 42.059 -0.766 0.000 1.256 263 L HN 0.576 nan 8.230 nan 0.000 0.413 264 H N 5.022 124.011 119.070 -0.136 0.000 2.800 264 H HA 0.470 3.787 4.556 -2.066 0.000 0.322 264 H C -1.546 173.753 175.328 -0.048 0.000 0.979 264 H CA -0.438 55.531 56.048 -0.131 0.000 1.277 264 H CB 1.818 31.490 29.762 -0.150 0.000 1.484 264 H HN 0.450 nan 8.280 nan 0.000 0.512 265 V N 7.491 127.303 119.914 -0.170 0.000 2.334 265 V HA 0.113 3.003 4.120 -2.050 0.000 0.267 265 V C 0.045 176.130 176.094 -0.015 0.000 1.040 265 V CA -0.442 61.846 62.300 -0.020 0.000 0.866 265 V CB -0.214 31.552 31.823 -0.096 0.000 1.019 265 V HN 0.483 nan 8.190 nan 0.000 0.468 266 F N 5.011 125.012 119.950 0.084 0.000 2.504 266 F HA 0.374 4.943 4.527 0.071 0.000 0.369 266 F C 1.197 176.995 175.800 -0.003 0.000 1.082 266 F CA -0.188 57.870 58.000 0.097 0.000 1.216 266 F CB 0.425 39.496 39.000 0.118 0.000 1.108 266 F HN 0.338 nan 8.300 nan 0.000 0.554 267 R N 2.863 123.428 120.500 0.110 0.000 2.539 267 R HA 0.094 3.205 4.340 -2.050 0.000 0.275 267 R C 0.336 176.712 176.300 0.126 0.000 1.077 267 R CA -0.088 56.035 56.100 0.038 0.000 1.097 267 R CB 0.347 30.658 30.300 0.018 0.000 1.018 267 R HN 0.760 nan 8.270 nan 0.000 0.483 268 D N -0.950 119.539 120.400 0.149 0.000 3.046 268 D HA -0.178 3.232 4.640 -2.050 0.000 0.210 268 D C -0.333 176.156 176.300 0.315 0.000 1.124 268 D CA 1.037 55.233 54.000 0.327 0.000 0.986 268 D CB -1.530 39.397 40.800 0.211 0.000 1.118 268 D HN 0.447 nan 8.370 nan 0.000 0.416 269 C N 0.165 119.609 119.300 0.240 0.000 2.470 269 C HA 0.727 3.957 4.460 -2.050 0.000 0.341 269 C C 1.565 176.684 174.990 0.215 0.000 1.190 269 C CA 0.128 59.266 59.018 0.201 0.000 1.904 269 C CB 1.957 29.787 27.740 0.150 0.000 2.354 269 C HN 0.470 nan 8.230 nan 0.000 0.509 270 S N 0.447 116.246 115.700 0.165 0.000 3.853 270 S HA 0.185 3.425 4.470 -2.050 0.000 0.186 270 S C 1.139 175.822 174.600 0.138 0.000 0.956 270 S CA 0.297 58.609 58.200 0.188 0.000 1.468 270 S CB -0.361 62.943 63.200 0.173 0.000 0.854 270 S HN 0.835 nan 8.310 nan 0.000 0.807 271 H N 0.640 119.706 119.070 -0.006 0.000 2.344 271 H HA 0.446 3.777 4.556 -2.042 0.000 0.307 271 H C 0.587 175.859 175.328 -0.093 0.000 1.057 271 H CA 0.972 56.996 56.048 -0.040 0.000 1.373 271 H CB -0.276 29.451 29.762 -0.058 0.000 1.421 271 H HN 0.297 nan 8.280 nan 0.000 0.532 272 L N 2.631 123.792 121.223 -0.103 0.000 2.480 272 L HA 0.104 3.214 4.340 -2.050 0.000 0.243 272 L C 1.295 178.051 176.870 -0.190 0.000 1.315 272 L CA 0.324 55.082 54.840 -0.137 0.000 1.231 272 L CB -0.081 41.954 42.059 -0.039 0.000 1.444 272 L HN 0.453 nan 8.230 nan 0.000 0.409 273 T N -2.612 111.721 114.554 -0.367 0.000 2.977 273 T HA -0.182 2.938 4.350 -2.050 0.000 0.271 273 T C 1.510 175.820 174.700 -0.650 0.000 1.105 273 T CA 0.879 62.689 62.100 -0.484 0.000 1.116 273 T CB -0.157 68.294 68.868 -0.695 0.000 0.878 273 T HN 0.409 nan 8.240 nan 0.000 0.509 274 M N -1.157 117.937 119.600 -0.843 0.000 2.476 274 M HA 0.298 3.548 4.480 -2.050 0.000 0.262 274 M C 1.232 177.086 176.300 -0.742 0.000 1.079 274 M CA 0.861 55.585 55.300 -0.959 0.000 1.104 274 M CB -0.691 31.270 32.600 -1.065 0.000 1.409 274 M HN 0.366 nan 8.290 nan 0.000 0.467 275 W N 0.065 121.217 121.300 -0.247 0.000 2.842 275 W HA 0.217 3.655 4.660 -2.038 0.000 0.267 275 W C 1.982 178.439 176.519 -0.103 0.000 1.219 275 W CA -0.213 57.044 57.345 -0.148 0.000 1.458 275 W CB 0.139 29.504 29.460 -0.158 0.000 1.006 275 W HN 0.140 nan 8.180 nan 0.000 0.603 276 E N -0.033 120.205 120.200 0.063 0.000 2.112 276 E HA -0.122 2.998 4.350 -2.050 0.000 0.190 276 E C 0.152 176.785 176.600 0.055 0.000 0.979 276 E CA 1.016 57.452 56.400 0.060 0.000 0.814 276 E CB 0.103 29.826 29.700 0.037 0.000 0.762 276 E HN -0.085 nan 8.360 nan 0.000 0.460 277 D N -0.458 119.943 120.400 0.000 0.000 2.735 277 D HA 0.098 3.508 4.640 -2.050 0.000 0.291 277 D C 0.477 176.783 176.300 0.011 0.000 1.205 277 D CA -0.201 53.834 54.000 0.058 0.000 0.777 277 D CB 0.137 41.043 40.800 0.176 0.000 1.234 277 D HN -0.130 nan 8.370 nan 0.000 0.520 278 R N 0.960 121.441 120.500 -0.033 0.000 2.080 278 R HA -0.183 2.927 4.340 -2.050 0.000 0.236 278 R C 1.709 178.006 176.300 -0.006 0.000 1.137 278 R CA 2.015 58.061 56.100 -0.090 0.000 0.943 278 R CB 0.155 30.379 30.300 -0.126 0.000 0.846 278 R HN 0.417 nan 8.270 nan 0.000 0.431 279 E N -1.029 119.184 120.200 0.023 0.000 2.031 279 E HA -0.135 2.985 4.350 -2.050 0.000 0.193 279 E C 1.890 178.527 176.600 0.063 0.000 0.994 279 E CA 1.444 57.863 56.400 0.031 0.000 0.800 279 E CB -0.414 29.306 29.700 0.032 0.000 0.752 279 E HN 0.505 nan 8.360 nan 0.000 0.447 280 G N -0.107 108.765 108.800 0.121 0.000 2.446 280 G HA2 -0.333 2.397 3.960 -2.050 0.000 0.217 280 G HA3 -0.333 2.397 3.960 -2.050 0.000 0.217 280 G C 1.399 176.450 174.900 0.253 0.000 1.168 280 G CA 1.106 46.322 45.100 0.192 0.000 0.771 280 G HN 0.409 nan 8.290 nan 0.000 0.551 281 Y N 1.670 122.018 120.300 0.080 0.000 2.089 281 Y HA -0.157 3.105 4.550 -2.147 0.000 0.282 281 Y C 2.719 178.579 175.900 -0.067 0.000 1.139 281 Y CA 2.318 60.369 58.100 -0.081 0.000 1.123 281 Y CB -0.606 37.649 38.460 -0.341 0.000 0.980 281 Y HN 0.291 nan 8.280 nan 0.000 0.493 282 N N -0.199 118.492 118.700 -0.014 0.000 2.149 282 N HA -0.209 3.301 4.740 -2.050 0.000 0.188 282 N C 1.919 177.358 175.510 -0.117 0.000 1.019 282 N CA 1.184 54.176 53.050 -0.096 0.000 0.857 282 N CB -0.208 38.262 38.487 -0.028 0.000 0.997 282 N HN 0.308 nan 8.380 nan 0.000 0.426 283 K N 0.987 121.348 120.400 -0.065 0.000 2.026 283 K HA -0.152 2.938 4.320 -2.050 0.000 0.208 283 K C 2.070 178.614 176.600 -0.092 0.000 1.048 283 K CA 0.920 57.171 56.287 -0.061 0.000 0.929 283 K CB -0.175 32.308 32.500 -0.028 0.000 0.713 283 K HN 0.065 nan 8.250 nan 0.000 0.439 284 L N 1.366 122.516 121.223 -0.123 0.000 1.989 284 L HA -0.189 2.921 4.340 -2.050 0.000 0.211 284 L C 2.031 178.807 176.870 -0.158 0.000 1.071 284 L CA 1.547 56.290 54.840 -0.162 0.000 0.749 284 L CB -0.527 41.392 42.059 -0.233 0.000 0.890 284 L HN 0.152 nan 8.230 nan 0.000 0.431 285 L N -0.760 120.297 121.223 -0.276 0.000 2.083 285 L HA -0.157 2.953 4.340 -2.050 0.000 0.209 285 L C 2.592 179.384 176.870 -0.130 0.000 1.083 285 L CA 1.788 56.481 54.840 -0.244 0.000 0.752 285 L CB -1.014 40.810 42.059 -0.391 0.000 0.899 285 L HN 0.248 nan 8.230 nan 0.000 0.433 286 S N -0.710 114.908 115.700 -0.136 0.000 2.359 286 S HA -0.202 3.038 4.470 -2.050 0.000 0.224 286 S C 1.672 176.219 174.600 -0.088 0.000 1.035 286 S CA 1.420 59.553 58.200 -0.113 0.000 1.018 286 S CB -0.320 62.826 63.200 -0.091 0.000 0.876 286 S HN 0.476 nan 8.310 nan 0.000 0.448 287 D N 0.279 120.646 120.400 -0.055 0.000 2.117 287 D HA -0.065 3.345 4.640 -2.050 0.000 0.197 287 D C 1.669 177.968 176.300 -0.002 0.000 0.987 287 D CA 0.801 54.782 54.000 -0.033 0.000 0.829 287 D CB -0.264 40.526 40.800 -0.017 0.000 0.961 287 D HN 0.357 nan 8.370 nan 0.000 0.460 288 F N 1.723 121.616 119.950 -0.096 0.000 2.095 288 F HA -0.213 3.088 4.527 -2.044 0.000 0.298 288 F C 2.133 177.904 175.800 -0.048 0.000 1.104 288 F CA 1.112 59.096 58.000 -0.026 0.000 1.232 288 F CB -0.102 38.849 39.000 -0.082 0.000 0.987 288 F HN -0.149 nan 8.300 nan 0.000 0.475 289 I N 0.040 120.493 120.570 -0.196 0.000 2.142 289 I HA -0.256 2.684 4.170 -2.050 0.000 0.240 289 I C 2.319 178.224 176.117 -0.354 0.000 1.078 289 I CA 1.166 62.118 61.300 -0.580 0.000 1.343 289 I CB -1.630 35.976 38.000 -0.657 0.000 1.046 289 I HN 0.182 nan 8.210 nan 0.000 0.405 290 L N 0.943 122.039 121.223 -0.212 0.000 2.265 290 L HA -0.163 2.947 4.340 -2.050 0.000 0.215 290 L C 2.085 178.878 176.870 -0.130 0.000 1.117 290 L CA 1.532 56.293 54.840 -0.132 0.000 0.782 290 L CB -0.872 41.126 42.059 -0.102 0.000 0.914 290 L HN 0.404 nan 8.230 nan 0.000 0.441 291 K N -2.349 117.940 120.400 -0.185 0.000 2.446 291 K HA 0.096 3.186 4.320 -2.050 0.000 0.203 291 K C 0.230 176.539 176.600 -0.484 0.000 1.027 291 K CA 0.220 56.340 56.287 -0.277 0.000 1.166 291 K CB 0.048 32.378 32.500 -0.282 0.000 0.869 291 K HN 0.263 nan 8.250 nan 0.000 0.504 292 H N 0.520 119.491 119.070 -0.164 0.000 2.885 292 H HA 0.196 3.520 4.556 -2.053 0.000 0.237 292 H C -0.480 174.919 175.328 0.118 0.000 1.229 292 H CA -0.616 55.386 56.048 -0.078 0.000 0.947 292 H CB 0.424 30.062 29.762 -0.206 0.000 2.223 292 H HN 0.054 nan 8.280 nan 0.000 0.628 293 L N 0.000 121.304 121.223 0.135 0.000 2.949 293 L HA 0.000 3.110 4.340 -2.050 0.000 0.249 293 L CA 0.000 54.921 54.840 0.134 0.000 0.813 293 L CB 0.000 42.094 42.059 0.058 0.000 0.961 293 L HN 0.000 nan 8.230 nan 0.000 0.502