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 1szj_1_R DATA FIRST_RESID 1 DATA SEQUENCE SKIGINGFGR IGRLVLRAAL EMGXAQVVAV NDPFIALEYM VYMFKYDSTH DATA SEQUENCE GMFKGEVKAE DGALVVDGKK ITVFNEMKPE NIPWSKAGAE YIVESTGVFT DATA SEQUENCE TIEKASAHFK GGAKKVIISA PSADAPMFVC GVNLEKYSKD MKVVSNASCT DATA SEQUENCE TNCLAPVAKV LHENFEIVEG LMTTVHAVTA TQKTVDGPSA KDWRGGRGAA DATA SEQUENCE QNIIPSSTGA AKAVGKVIPE LDGKLTGMAF RVPTPNVSVV DLTVRLGKEC DATA SEQUENCE SYDDIKAAMK AASEGPLQGV LGYTEDDVVS CDFTGDNRSS IFDAKAGIQL DATA SEQUENCE SKTFVKVVSW YDNEFGYSQR VIDLIKHMQK VDSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.554 174.600 -0.077 0.000 1.055 1 S CA 0.000 58.129 58.200 -0.118 0.000 1.107 1 S CB 0.000 63.136 63.200 -0.107 0.000 0.593 2 K N 1.602 121.998 120.400 -0.007 0.000 3.689 2 K HA -0.155 4.161 4.320 -0.007 0.000 0.276 2 K C -1.008 175.641 176.600 0.082 0.000 0.932 2 K CA 0.555 56.874 56.287 0.052 0.000 0.758 2 K CB -1.679 30.872 32.500 0.085 0.000 1.500 2 K HN 0.553 nan 8.250 nan 0.000 0.448 3 I N 0.373 120.968 120.570 0.041 0.000 2.440 3 I HA 0.298 4.464 4.170 -0.007 0.000 0.294 3 I C 1.170 177.310 176.117 0.039 0.000 0.995 3 I CA -0.225 61.093 61.300 0.029 0.000 1.306 3 I CB 1.585 39.581 38.000 -0.007 0.000 1.407 3 I HN 0.288 nan 8.210 nan 0.000 0.501 4 G N 6.023 114.797 108.800 -0.044 0.000 2.481 4 G HA2 0.795 4.751 3.960 -0.007 0.000 0.315 4 G HA3 0.795 4.751 3.960 -0.007 0.000 0.315 4 G C -1.033 173.835 174.900 -0.052 0.000 1.231 4 G CA -0.532 44.575 45.100 0.012 0.000 0.968 4 G HN 0.463 nan 8.290 nan 0.000 0.482 5 I N 1.092 121.778 120.570 0.193 0.000 2.436 5 I HA 0.242 4.408 4.170 -0.007 0.000 0.289 5 I C -0.858 175.480 176.117 0.367 0.000 1.010 5 I CA -0.914 60.505 61.300 0.198 0.000 1.098 5 I CB 2.346 40.490 38.000 0.240 0.000 1.266 5 I HN 0.348 nan 8.210 nan 0.000 0.434 6 N N 4.838 123.729 118.700 0.319 0.000 2.501 6 N HA 0.618 5.353 4.740 -0.007 0.000 0.245 6 N C -0.386 175.331 175.510 0.346 0.000 0.974 6 N CA 0.024 53.340 53.050 0.444 0.000 0.941 6 N CB 1.202 40.032 38.487 0.571 0.000 1.122 6 N HN 0.867 nan 8.380 nan 0.000 0.507 7 G N 2.896 111.902 108.800 0.343 0.000 2.992 7 G HA2 -0.149 3.807 3.960 -0.007 0.000 0.677 7 G HA3 -0.149 3.807 3.960 -0.007 0.000 0.677 7 G C -0.905 174.205 174.900 0.351 0.000 1.191 7 G CA -0.868 44.419 45.100 0.312 0.000 1.178 7 G HN 0.438 nan 8.290 nan 0.000 0.506 8 F N 3.579 123.616 119.950 0.146 0.000 2.752 8 F HA 0.518 5.043 4.527 -0.004 0.000 0.332 8 F C 1.212 177.070 175.800 0.096 0.000 1.188 8 F CA -0.137 57.932 58.000 0.115 0.000 1.296 8 F CB -0.012 39.044 39.000 0.094 0.000 1.526 8 F HN 0.621 nan 8.300 nan 0.000 0.576 9 G N 0.926 109.796 108.800 0.116 0.000 2.543 9 G HA2 0.154 4.109 3.960 -0.007 0.000 0.267 9 G HA3 0.154 4.109 3.960 -0.007 0.000 0.267 9 G C 1.070 175.960 174.900 -0.017 0.000 1.406 9 G CA -0.437 44.690 45.100 0.045 0.000 1.048 9 G HN 0.132 nan 8.290 nan 0.000 0.548 10 R N -0.835 119.671 120.500 0.010 0.000 2.113 10 R HA -0.115 4.220 4.340 -0.007 0.000 0.244 10 R C 2.360 178.685 176.300 0.041 0.000 1.142 10 R CA 1.013 57.128 56.100 0.025 0.000 0.953 10 R CB -0.864 29.468 30.300 0.055 0.000 0.860 10 R HN 0.417 nan 8.270 nan 0.000 0.438 11 I N -0.327 120.281 120.570 0.063 0.000 2.193 11 I HA -0.070 4.096 4.170 -0.007 0.000 0.240 11 I C 2.488 178.649 176.117 0.073 0.000 1.084 11 I CA 1.391 62.749 61.300 0.095 0.000 1.365 11 I CB -1.904 36.176 38.000 0.135 0.000 1.064 11 I HN 0.200 nan 8.210 nan 0.000 0.410 12 G N 1.332 110.180 108.800 0.081 0.000 2.574 12 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.220 12 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.220 12 G C 1.896 176.799 174.900 0.005 0.000 1.173 12 G CA 0.857 46.026 45.100 0.116 0.000 0.772 12 G HN 0.342 nan 8.290 nan 0.000 0.585 13 R N -0.329 120.020 120.500 -0.250 0.000 2.075 13 R HA 0.142 4.478 4.340 -0.007 0.000 0.232 13 R C 2.667 178.947 176.300 -0.034 0.000 1.126 13 R CA 0.845 56.715 56.100 -0.382 0.000 0.963 13 R CB -0.401 29.595 30.300 -0.507 0.000 0.858 13 R HN 0.338 nan 8.270 nan 0.000 0.435 14 L N 0.229 121.436 121.223 -0.026 0.000 2.240 14 L HA -0.083 4.253 4.340 -0.007 0.000 0.211 14 L C 2.255 179.090 176.870 -0.058 0.000 1.106 14 L CA 0.458 55.283 54.840 -0.026 0.000 0.793 14 L CB -0.179 41.870 42.059 -0.016 0.000 0.927 14 L HN 0.020 nan 8.230 nan 0.000 0.446 15 V N 0.164 120.071 119.914 -0.012 0.000 2.343 15 V HA -0.313 3.803 4.120 -0.007 0.000 0.247 15 V C 2.356 178.464 176.094 0.023 0.000 1.051 15 V CA 1.609 63.901 62.300 -0.014 0.000 1.036 15 V CB -0.221 31.617 31.823 0.025 0.000 0.654 15 V HN 0.380 nan 8.190 nan 0.000 0.451 16 L N -0.302 120.979 121.223 0.096 0.000 2.056 16 L HA -0.171 4.165 4.340 -0.007 0.000 0.207 16 L C 2.886 179.857 176.870 0.169 0.000 1.078 16 L CA 1.720 56.636 54.840 0.126 0.000 0.749 16 L CB -0.324 41.838 42.059 0.172 0.000 0.901 16 L HN 0.289 nan 8.230 nan 0.000 0.433 17 R N -0.438 120.214 120.500 0.253 0.000 2.096 17 R HA -0.149 4.186 4.340 -0.007 0.000 0.235 17 R C 2.247 178.611 176.300 0.108 0.000 1.127 17 R CA 1.207 57.471 56.100 0.274 0.000 0.968 17 R CB -0.434 29.998 30.300 0.219 0.000 0.861 17 R HN 0.420 nan 8.270 nan 0.000 0.440 18 A N 1.644 124.438 122.820 -0.044 0.000 1.858 18 A HA -0.100 4.215 4.320 -0.007 0.000 0.216 18 A C 2.452 180.013 177.584 -0.038 0.000 1.190 18 A CA 1.611 53.572 52.037 -0.126 0.000 0.617 18 A CB -0.740 18.136 19.000 -0.207 0.000 0.827 18 A HN 0.368 nan 8.150 nan 0.000 0.443 19 A N 0.009 122.821 122.820 -0.013 0.000 1.873 19 A HA -0.163 4.153 4.320 -0.007 0.000 0.218 19 A C 2.194 179.795 177.584 0.027 0.000 1.193 19 A CA 1.787 53.822 52.037 -0.003 0.000 0.629 19 A CB -0.869 18.132 19.000 0.002 0.000 0.826 19 A HN 0.504 nan 8.150 nan 0.000 0.447 20 L N -1.146 120.122 121.223 0.075 0.000 2.042 20 L HA -0.230 4.106 4.340 -0.007 0.000 0.210 20 L C 2.633 179.567 176.870 0.106 0.000 1.076 20 L CA 1.834 56.743 54.840 0.114 0.000 0.749 20 L CB -0.673 41.521 42.059 0.225 0.000 0.893 20 L HN 0.494 nan 8.230 nan 0.000 0.432 21 E N -0.076 120.184 120.200 0.099 0.000 2.077 21 E HA -0.181 4.164 4.350 -0.007 0.000 0.193 21 E C 1.942 178.563 176.600 0.036 0.000 0.989 21 E CA 1.184 57.626 56.400 0.070 0.000 0.800 21 E CB 0.018 29.753 29.700 0.059 0.000 0.746 21 E HN 0.448 nan 8.360 nan 0.000 0.452 22 M N 0.092 119.701 119.600 0.015 0.000 2.453 22 M HA 0.163 4.639 4.480 -0.007 0.000 0.239 22 M C 0.568 176.865 176.300 -0.004 0.000 1.151 22 M CA 0.068 55.367 55.300 -0.002 0.000 0.989 22 M CB 0.724 33.310 32.600 -0.025 0.000 1.548 22 M HN 0.134 nan 8.290 nan 0.000 0.479 26 Q N 0.832 120.613 119.800 -0.032 0.000 2.290 26 Q HA 0.613 4.949 4.340 -0.007 0.000 0.269 26 Q C -1.917 174.077 176.000 -0.009 0.000 1.016 26 Q CA -0.524 55.269 55.803 -0.017 0.000 0.754 26 Q CB 1.870 30.599 28.738 -0.016 0.000 1.247 26 Q HN 0.773 nan 8.270 nan 0.000 0.451 27 V N 4.229 124.141 119.914 -0.004 0.000 2.472 27 V HA 0.312 4.428 4.120 -0.007 0.000 0.290 27 V C 0.755 176.857 176.094 0.014 0.000 1.037 27 V CA -0.292 62.016 62.300 0.013 0.000 0.908 27 V CB 1.428 33.259 31.823 0.012 0.000 0.985 27 V HN 0.783 nan 8.190 nan 0.000 0.454 28 V N 0.393 120.339 119.914 0.053 0.000 3.451 28 V HA 0.849 4.965 4.120 -0.007 0.000 0.288 28 V C 0.292 176.430 176.094 0.075 0.000 1.502 28 V CA 0.513 62.844 62.300 0.052 0.000 1.026 28 V CB 0.261 32.131 31.823 0.077 0.000 0.840 28 V HN 1.052 nan 8.190 nan 0.000 0.437 29 A N -0.240 122.667 122.820 0.146 0.000 2.589 29 A HA 0.853 5.168 4.320 -0.007 0.000 0.296 29 A C -1.318 176.416 177.584 0.250 0.000 1.062 29 A CA -0.375 51.775 52.037 0.189 0.000 0.686 29 A CB 2.182 21.486 19.000 0.508 0.000 1.282 29 A HN 0.594 nan 8.150 nan 0.000 0.404 30 V N 1.162 121.122 119.914 0.076 0.000 2.925 30 V HA 0.684 4.800 4.120 -0.007 0.000 0.311 30 V C -0.601 175.559 176.094 0.109 0.000 1.104 30 V CA -0.705 61.639 62.300 0.074 0.000 0.954 30 V CB 2.387 34.029 31.823 -0.301 0.000 1.022 30 V HN 1.019 nan 8.190 nan 0.000 0.427 31 N N 1.606 120.440 118.700 0.224 0.000 2.310 31 N HA 0.574 5.310 4.740 -0.007 0.000 0.292 31 N C -2.059 173.561 175.510 0.183 0.000 1.049 31 N CA -0.394 52.770 53.050 0.191 0.000 0.849 31 N CB 1.992 40.603 38.487 0.207 0.000 1.532 31 N HN 0.761 nan 8.380 nan 0.000 0.479 32 D N 3.710 124.188 120.400 0.130 0.000 2.738 32 D HA 0.220 4.856 4.640 -0.007 0.000 0.218 32 D C -2.140 174.217 176.300 0.096 0.000 1.345 32 D CA -1.428 52.681 54.000 0.182 0.000 0.943 32 D CB 2.441 43.384 40.800 0.238 0.000 1.514 32 D HN 0.317 nan 8.370 nan 0.000 0.585 33 P HA -0.132 nan 4.420 nan 0.000 0.215 33 P C 1.459 178.598 177.300 -0.269 0.000 1.157 33 P CA 1.040 63.993 63.100 -0.245 0.000 0.874 33 P CB -0.025 31.364 31.700 -0.519 0.000 0.790 34 F N -0.538 119.482 119.950 0.117 0.000 2.771 34 F HA 0.114 4.638 4.527 -0.004 0.000 0.299 34 F C 1.357 177.259 175.800 0.170 0.000 1.177 34 F CA 0.626 58.706 58.000 0.134 0.000 1.450 34 F CB -0.596 38.481 39.000 0.129 0.000 1.114 34 F HN -0.163 nan 8.300 nan 0.000 0.587 35 I N 0.145 120.867 120.570 0.253 0.000 2.517 35 I HA 0.374 4.540 4.170 -0.007 0.000 0.280 35 I C 0.040 176.264 176.117 0.179 0.000 1.061 35 I CA -0.953 60.494 61.300 0.245 0.000 1.091 35 I CB 0.905 38.998 38.000 0.156 0.000 1.205 35 I HN -0.137 nan 8.210 nan 0.000 0.459 36 A N 4.235 127.181 122.820 0.210 0.000 2.507 36 A HA 0.113 4.429 4.320 -0.007 0.000 0.235 36 A C 1.190 178.852 177.584 0.130 0.000 1.070 36 A CA -0.177 51.940 52.037 0.134 0.000 0.768 36 A CB 0.365 19.441 19.000 0.127 0.000 1.011 36 A HN 0.841 nan 8.150 nan 0.000 0.502 37 L N 0.922 122.176 121.223 0.052 0.000 2.089 37 L HA -0.217 4.119 4.340 -0.007 0.000 0.213 37 L C 2.494 179.420 176.870 0.095 0.000 1.079 37 L CA 2.906 57.761 54.840 0.025 0.000 0.758 37 L CB -0.550 41.493 42.059 -0.027 0.000 0.891 37 L HN 0.900 nan 8.230 nan 0.000 0.433 38 E N -1.597 118.678 120.200 0.124 0.000 2.152 38 E HA -0.281 4.065 4.350 -0.007 0.000 0.192 38 E C 2.121 178.891 176.600 0.283 0.000 0.983 38 E CA 1.280 57.774 56.400 0.157 0.000 0.818 38 E CB -1.155 28.610 29.700 0.108 0.000 0.758 38 E HN 0.613 nan 8.360 nan 0.000 0.467 39 Y N 1.596 121.981 120.300 0.143 0.000 2.220 39 Y HA 0.090 4.635 4.550 -0.009 0.000 0.291 39 Y C 2.385 178.464 175.900 0.299 0.000 1.129 39 Y CA 1.016 59.247 58.100 0.217 0.000 1.161 39 Y CB -0.446 38.121 38.460 0.178 0.000 0.997 39 Y HN -0.085 nan 8.280 nan 0.000 0.522 40 M N -1.278 118.496 119.600 0.290 0.000 2.144 40 M HA -0.255 4.221 4.480 -0.007 0.000 0.260 40 M C 2.008 178.516 176.300 0.346 0.000 1.067 40 M CA 1.646 57.115 55.300 0.281 0.000 1.095 40 M CB -0.624 32.023 32.600 0.079 0.000 1.365 40 M HN 0.047 nan 8.290 nan 0.000 0.406 41 V N -0.627 119.458 119.914 0.284 0.000 2.295 41 V HA -0.293 3.823 4.120 -0.007 0.000 0.246 41 V C 2.134 178.425 176.094 0.329 0.000 1.049 41 V CA 2.079 64.541 62.300 0.271 0.000 1.024 41 V CB -0.951 31.000 31.823 0.212 0.000 0.648 41 V HN 0.431 nan 8.190 nan 0.000 0.447 42 Y N 0.297 120.772 120.300 0.291 0.000 2.145 42 Y HA -0.232 4.313 4.550 -0.009 0.000 0.286 42 Y C 2.464 178.559 175.900 0.324 0.000 1.145 42 Y CA 1.907 60.223 58.100 0.359 0.000 1.148 42 Y CB -0.284 38.427 38.460 0.420 0.000 0.981 42 Y HN 0.140 nan 8.280 nan 0.000 0.507 43 M N -1.445 118.243 119.600 0.146 0.000 2.229 43 M HA -0.153 4.322 4.480 -0.007 0.000 0.264 43 M C 1.997 178.267 176.300 -0.050 0.000 1.063 43 M CA 1.674 56.952 55.300 -0.038 0.000 1.114 43 M CB -0.492 32.091 32.600 -0.029 0.000 1.387 43 M HN 0.388 nan 8.290 nan 0.000 0.420 44 F N 1.315 121.245 119.950 -0.033 0.000 2.163 44 F HA -0.164 4.360 4.527 -0.004 0.000 0.297 44 F C 2.359 178.101 175.800 -0.097 0.000 1.094 44 F CA 1.579 59.526 58.000 -0.089 0.000 1.290 44 F CB -0.143 38.870 39.000 0.021 0.000 1.017 44 F HN -0.095 nan 8.300 nan 0.000 0.483 45 K N -0.267 120.045 120.400 -0.147 0.000 2.057 45 K HA -0.107 4.209 4.320 -0.007 0.000 0.206 45 K C -0.527 175.772 176.600 -0.501 0.000 1.050 45 K CA 1.273 57.368 56.287 -0.320 0.000 0.935 45 K CB -0.610 31.684 32.500 -0.343 0.000 0.715 45 K HN 0.241 nan 8.250 nan 0.000 0.439 46 Y N 0.637 120.793 120.300 -0.241 0.000 2.341 46 Y HA 0.381 4.927 4.550 -0.007 0.000 0.337 46 Y C -0.691 175.075 175.900 -0.224 0.000 1.014 46 Y CA -1.377 56.577 58.100 -0.243 0.000 1.111 46 Y CB 1.598 39.828 38.460 -0.384 0.000 1.194 46 Y HN -0.019 nan 8.280 nan 0.000 0.462 47 D N 1.106 121.517 120.400 0.018 0.000 2.736 47 D HA 0.194 4.830 4.640 -0.007 0.000 0.243 47 D C -0.047 176.239 176.300 -0.022 0.000 1.304 47 D CA -0.081 53.905 54.000 -0.023 0.000 0.934 47 D CB 1.963 42.753 40.800 -0.018 0.000 1.382 47 D HN 0.560 nan 8.370 nan 0.000 0.571 48 S N 1.496 117.172 115.700 -0.041 0.000 2.382 48 S HA -0.111 4.355 4.470 -0.007 0.000 0.228 48 S C 1.763 176.296 174.600 -0.111 0.000 1.027 48 S CA 1.279 59.446 58.200 -0.055 0.000 0.991 48 S CB 0.165 63.337 63.200 -0.047 0.000 0.823 48 S HN 0.569 nan 8.310 nan 0.000 0.469 49 T N 0.702 115.134 114.554 -0.203 0.000 2.852 49 T HA 0.025 4.371 4.350 -0.007 0.000 0.256 49 T C 1.232 175.673 174.700 -0.432 0.000 1.038 49 T CA 0.846 62.721 62.100 -0.375 0.000 1.141 49 T CB -0.197 68.320 68.868 -0.584 0.000 0.869 49 T HN 0.434 nan 8.240 nan 0.000 0.439 50 H N 0.463 119.491 119.070 -0.069 0.000 2.586 50 H HA 0.458 5.014 4.556 -0.000 0.000 0.273 50 H C 1.368 176.641 175.328 -0.091 0.000 0.997 50 H CA 0.406 56.388 56.048 -0.109 0.000 1.177 50 H CB -0.082 29.639 29.762 -0.068 0.000 1.471 50 H HN 0.505 nan 8.280 nan 0.000 0.538 51 G N 1.212 110.013 108.800 0.001 0.000 2.730 51 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.686 51 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.686 51 G C -0.115 174.778 174.900 -0.011 0.000 1.343 51 G CA -0.261 44.835 45.100 -0.007 0.000 0.826 51 G HN 0.285 nan 8.290 nan 0.000 0.582 52 M N 0.510 120.101 119.600 -0.015 0.000 2.248 52 M HA 0.452 4.928 4.480 -0.007 0.000 0.345 52 M C 0.491 176.736 176.300 -0.090 0.000 1.243 52 M CA -0.426 54.833 55.300 -0.067 0.000 1.090 52 M CB 0.226 32.796 32.600 -0.049 0.000 1.683 52 M HN 0.610 nan 8.290 nan 0.000 0.450 53 F N 5.752 125.550 119.950 -0.253 0.000 2.541 53 F HA 0.139 4.661 4.527 -0.009 0.000 0.378 53 F C -0.288 175.452 175.800 -0.100 0.000 1.068 53 F CA 0.312 58.190 58.000 -0.204 0.000 1.199 53 F CB 0.195 39.012 39.000 -0.305 0.000 1.091 53 F HN 0.407 nan 8.300 nan 0.000 0.555 54 K N 5.498 125.502 120.400 -0.659 0.000 2.267 54 K HA 0.612 4.927 4.320 -0.007 0.000 0.282 54 K C 0.078 176.346 176.600 -0.553 0.000 1.078 54 K CA -0.053 55.980 56.287 -0.424 0.000 0.903 54 K CB 0.648 32.974 32.500 -0.290 0.000 1.111 54 K HN 0.965 nan 8.250 nan 0.000 0.475 55 G N 1.821 110.523 108.800 -0.163 0.000 2.359 55 G HA2 -0.101 3.854 3.960 -0.007 0.000 0.314 55 G HA3 -0.101 3.854 3.960 -0.007 0.000 0.314 55 G C -1.701 173.388 174.900 0.316 0.000 1.364 55 G CA -1.001 44.139 45.100 0.067 0.000 0.978 55 G HN 0.539 nan 8.290 nan 0.000 0.615 56 E N -0.740 119.629 120.200 0.281 0.000 2.283 56 E HA 0.572 4.918 4.350 -0.007 0.000 0.278 56 E C -0.502 176.224 176.600 0.211 0.000 1.027 56 E CA -0.627 55.897 56.400 0.207 0.000 0.843 56 E CB 1.395 31.169 29.700 0.123 0.000 1.062 56 E HN 0.471 nan 8.360 nan 0.000 0.401 57 V N 5.040 125.052 119.914 0.163 0.000 2.588 57 V HA 0.476 4.592 4.120 -0.007 0.000 0.304 57 V C -0.575 175.565 176.094 0.076 0.000 1.042 57 V CA -0.700 61.659 62.300 0.098 0.000 0.877 57 V CB 1.516 33.440 31.823 0.168 0.000 0.996 57 V HN 0.790 nan 8.190 nan 0.000 0.425 58 K N 2.985 123.407 120.400 0.037 0.000 2.579 58 K HA 0.913 5.229 4.320 -0.007 0.000 0.284 58 K C -1.226 175.382 176.600 0.014 0.000 0.990 58 K CA -0.802 55.510 56.287 0.042 0.000 0.880 58 K CB 2.307 34.830 32.500 0.038 0.000 1.488 58 K HN 0.767 nan 8.250 nan 0.000 0.425 59 A N 1.114 123.947 122.820 0.022 0.000 2.274 59 A HA 0.473 4.789 4.320 -0.007 0.000 0.309 59 A C -1.011 176.570 177.584 -0.005 0.000 1.226 59 A CA -0.378 51.659 52.037 -0.001 0.000 0.853 59 A CB 0.688 19.697 19.000 0.015 0.000 1.146 59 A HN 0.741 nan 8.150 nan 0.000 0.518 60 E N 2.585 122.771 120.200 -0.023 0.000 2.294 60 E HA 0.284 4.630 4.350 -0.007 0.000 0.272 60 E C -1.204 175.376 176.600 -0.033 0.000 0.896 60 E CA -0.550 55.838 56.400 -0.020 0.000 0.802 60 E CB 0.698 30.387 29.700 -0.018 0.000 1.267 60 E HN 0.724 nan 8.360 nan 0.000 0.406 61 D N 3.538 123.921 120.400 -0.027 0.000 2.708 61 D HA -0.212 4.424 4.640 -0.007 0.000 0.236 61 D C 0.697 176.968 176.300 -0.049 0.000 1.146 61 D CA 1.558 55.538 54.000 -0.032 0.000 0.662 61 D CB -1.149 39.633 40.800 -0.030 0.000 1.059 61 D HN 1.017 nan 8.370 nan 0.000 0.428 62 G N -1.419 107.349 108.800 -0.052 0.000 2.168 62 G HA2 -0.114 3.842 3.960 -0.007 0.000 0.263 62 G HA3 -0.114 3.842 3.960 -0.007 0.000 0.263 62 G C 0.359 175.190 174.900 -0.114 0.000 0.977 62 G CA 0.855 45.910 45.100 -0.074 0.000 0.659 62 G HN 1.172 nan 8.290 nan 0.000 0.533 63 A N -0.800 121.956 122.820 -0.107 0.000 2.354 63 A HA 0.872 5.188 4.320 -0.007 0.000 0.321 63 A C -0.341 177.170 177.584 -0.122 0.000 1.125 63 A CA -0.629 51.325 52.037 -0.138 0.000 0.799 63 A CB 1.666 20.594 19.000 -0.120 0.000 1.293 63 A HN 1.304 nan 8.150 nan 0.000 0.452 64 L N 1.623 122.750 121.223 -0.160 0.000 2.292 64 L HA 0.631 4.967 4.340 -0.007 0.000 0.284 64 L C -0.756 176.028 176.870 -0.142 0.000 1.065 64 L CA -0.086 54.661 54.840 -0.155 0.000 0.806 64 L CB 1.276 43.195 42.059 -0.233 0.000 1.175 64 L HN 0.349 nan 8.230 nan 0.000 0.431 65 V N 6.103 125.952 119.914 -0.108 0.000 2.407 65 V HA 0.466 4.582 4.120 -0.007 0.000 0.291 65 V C -0.613 175.425 176.094 -0.094 0.000 1.018 65 V CA -0.637 61.611 62.300 -0.087 0.000 0.842 65 V CB 1.839 33.636 31.823 -0.044 0.000 0.996 65 V HN 0.513 nan 8.190 nan 0.000 0.426 66 V N 3.895 123.731 119.914 -0.130 0.000 2.378 66 V HA 0.454 4.570 4.120 -0.007 0.000 0.288 66 V C 0.240 176.326 176.094 -0.014 0.000 1.016 66 V CA -0.543 61.671 62.300 -0.144 0.000 0.840 66 V CB 1.268 32.853 31.823 -0.397 0.000 0.994 66 V HN 0.936 nan 8.190 nan 0.000 0.431 67 D N 4.358 124.814 120.400 0.094 0.000 2.811 67 D HA -0.207 4.429 4.640 -0.007 0.000 0.231 67 D C 1.338 177.677 176.300 0.064 0.000 1.157 67 D CA 2.060 56.136 54.000 0.126 0.000 0.716 67 D CB -1.038 39.881 40.800 0.198 0.000 1.077 67 D HN 1.355 nan 8.370 nan 0.000 0.428 68 G N -1.316 107.504 108.800 0.033 0.000 2.279 68 G HA2 -0.348 3.607 3.960 -0.007 0.000 0.223 68 G HA3 -0.348 3.607 3.960 -0.007 0.000 0.223 68 G C 0.285 175.183 174.900 -0.004 0.000 1.015 68 G CA 0.264 45.373 45.100 0.016 0.000 0.621 68 G HN 0.378 nan 8.290 nan 0.000 0.506 69 K N 1.604 121.996 120.400 -0.014 0.000 2.378 69 K HA 0.484 4.800 4.320 -0.007 0.000 0.288 69 K C 0.374 176.938 176.600 -0.059 0.000 1.057 69 K CA -0.029 56.238 56.287 -0.033 0.000 0.971 69 K CB 1.238 33.714 32.500 -0.040 0.000 0.975 69 K HN 0.472 nan 8.250 nan 0.000 0.475 70 K N 3.372 123.741 120.400 -0.052 0.000 2.298 70 K HA 0.310 4.626 4.320 -0.007 0.000 0.280 70 K C -0.714 175.833 176.600 -0.089 0.000 1.032 70 K CA -0.206 56.039 56.287 -0.070 0.000 0.958 70 K CB 0.452 32.921 32.500 -0.053 0.000 0.978 70 K HN 0.504 nan 8.250 nan 0.000 0.472 71 I N 3.211 123.705 120.570 -0.128 0.000 2.499 71 I HA 0.126 4.292 4.170 -0.007 0.000 0.288 71 I C -0.462 175.533 176.117 -0.205 0.000 1.048 71 I CA -0.762 60.450 61.300 -0.148 0.000 1.062 71 I CB 2.376 40.266 38.000 -0.183 0.000 1.238 71 I HN 0.621 nan 8.210 nan 0.000 0.426 72 T N 5.293 119.712 114.554 -0.226 0.000 2.851 72 T HA 0.359 4.704 4.350 -0.007 0.000 0.298 72 T C 0.087 174.417 174.700 -0.616 0.000 0.977 72 T CA -0.253 61.611 62.100 -0.394 0.000 1.126 72 T CB 1.109 69.761 68.868 -0.360 0.000 0.916 72 T HN 0.167 nan 8.240 nan 0.000 0.529 73 V N 3.694 123.204 119.914 -0.673 0.000 2.850 73 V HA 0.740 4.856 4.120 -0.007 0.000 0.315 73 V C -0.724 174.840 176.094 -0.883 0.000 1.064 73 V CA -0.630 61.304 62.300 -0.610 0.000 0.979 73 V CB 1.388 32.999 31.823 -0.353 0.000 1.039 73 V HN 0.760 nan 8.190 nan 0.000 0.452 74 F N 0.483 120.336 119.950 -0.161 0.000 2.645 74 F HA 0.469 4.992 4.527 -0.007 0.000 0.310 74 F C 0.073 175.795 175.800 -0.130 0.000 1.102 74 F CA -1.045 56.852 58.000 -0.170 0.000 0.952 74 F CB 1.870 40.713 39.000 -0.263 0.000 1.326 74 F HN 0.369 nan 8.300 nan 0.000 0.456 75 N N 0.115 118.860 118.700 0.075 0.000 2.571 75 N HA 0.126 4.861 4.740 -0.007 0.000 0.298 75 N C -1.237 174.251 175.510 -0.038 0.000 1.671 75 N CA -0.319 52.734 53.050 0.006 0.000 0.900 75 N CB 0.640 39.116 38.487 -0.018 0.000 1.365 75 N HN 0.334 nan 8.380 nan 0.000 0.493 76 E N 0.864 121.040 120.200 -0.040 0.000 2.316 76 E HA 0.032 4.378 4.350 -0.007 0.000 0.275 76 E C 0.713 177.274 176.600 -0.065 0.000 1.029 76 E CA -0.061 56.286 56.400 -0.089 0.000 0.871 76 E CB 1.441 31.043 29.700 -0.164 0.000 1.022 76 E HN 0.284 nan 8.360 nan 0.000 0.418 77 M N 2.619 122.172 119.600 -0.078 0.000 2.388 77 M HA -0.033 4.443 4.480 -0.007 0.000 0.265 77 M C 0.073 176.373 176.300 -0.001 0.000 1.088 77 M CA 1.317 56.595 55.300 -0.037 0.000 1.134 77 M CB 0.310 32.874 32.600 -0.060 0.000 1.384 77 M HN 0.045 nan 8.290 nan 0.000 0.447 78 K N -0.382 119.971 120.400 -0.078 0.000 2.274 78 K HA 0.341 4.657 4.320 -0.007 0.000 0.262 78 K C -2.097 174.353 176.600 -0.250 0.000 0.961 78 K CA -2.132 54.071 56.287 -0.140 0.000 0.833 78 K CB 1.367 33.796 32.500 -0.119 0.000 1.102 78 K HN -0.185 nan 8.250 nan 0.000 0.436 79 P HA -0.129 nan 4.420 nan 0.000 0.222 79 P C -0.127 176.917 177.300 -0.427 0.000 1.147 79 P CA 1.002 63.781 63.100 -0.535 0.000 0.790 79 P CB 0.390 31.598 31.700 -0.819 0.000 0.780 80 E N -0.800 119.220 120.200 -0.300 0.000 2.347 80 E HA -0.094 4.251 4.350 -0.007 0.000 0.196 80 E C 0.900 177.381 176.600 -0.198 0.000 1.008 80 E CA 0.803 57.082 56.400 -0.201 0.000 0.852 80 E CB -0.678 28.940 29.700 -0.137 0.000 0.783 80 E HN 0.355 nan 8.360 nan 0.000 0.505 81 N N -0.111 118.445 118.700 -0.241 0.000 2.236 81 N HA 0.149 4.885 4.740 -0.007 0.000 0.196 81 N C -0.403 174.878 175.510 -0.382 0.000 1.114 81 N CA 0.058 52.959 53.050 -0.248 0.000 0.859 81 N CB 0.487 38.857 38.487 -0.195 0.000 0.982 81 N HN 0.125 nan 8.380 nan 0.000 0.493 82 I N 1.561 121.826 120.570 -0.509 0.000 2.352 82 I HA 0.222 4.387 4.170 -0.007 0.000 0.290 82 I C -2.037 173.481 176.117 -0.999 0.000 1.036 82 I CA -1.920 58.840 61.300 -0.900 0.000 1.336 82 I CB 1.284 38.666 38.000 -1.029 0.000 1.407 82 I HN -0.295 nan 8.210 nan 0.000 0.497 83 P HA 0.059 nan 4.420 nan 0.000 0.226 83 P C 0.118 177.088 177.300 -0.551 0.000 1.783 83 P CA -0.047 62.647 63.100 -0.676 0.000 0.980 83 P CB -0.183 31.205 31.700 -0.520 0.000 1.967 84 W N 0.937 122.118 121.300 -0.199 0.000 2.342 84 W HA -0.242 4.413 4.660 -0.008 0.000 0.297 84 W C 2.504 179.034 176.519 0.017 0.000 1.213 84 W CA 1.495 58.815 57.345 -0.042 0.000 1.251 84 W CB -1.133 28.324 29.460 -0.006 0.000 1.136 84 W HN 0.211 nan 8.180 nan 0.000 0.526 85 S N 0.722 116.529 115.700 0.178 0.000 2.374 85 S HA -0.247 4.219 4.470 -0.007 0.000 0.227 85 S C 1.518 176.174 174.600 0.095 0.000 1.037 85 S CA 1.547 59.819 58.200 0.121 0.000 1.024 85 S CB -0.629 62.614 63.200 0.073 0.000 0.861 85 S HN 0.367 nan 8.310 nan 0.000 0.456 86 K N 1.332 121.767 120.400 0.059 0.000 2.288 86 K HA 0.248 4.564 4.320 -0.007 0.000 0.201 86 K C 2.177 178.859 176.600 0.137 0.000 1.048 86 K CA 0.841 57.169 56.287 0.070 0.000 0.956 86 K CB -0.234 32.285 32.500 0.031 0.000 0.746 86 K HN 0.524 nan 8.250 nan 0.000 0.461 87 A N 0.310 123.257 122.820 0.212 0.000 2.115 87 A HA 0.247 4.562 4.320 -0.007 0.000 0.211 87 A C 1.377 179.068 177.584 0.178 0.000 1.169 87 A CA 0.791 52.967 52.037 0.231 0.000 0.787 87 A CB 0.140 19.365 19.000 0.376 0.000 0.858 87 A HN 0.332 nan 8.150 nan 0.000 0.474 88 G N -1.761 107.149 108.800 0.184 0.000 2.131 88 G HA2 0.181 4.137 3.960 -0.007 0.000 0.201 88 G HA3 0.181 4.137 3.960 -0.007 0.000 0.201 88 G C 0.204 175.209 174.900 0.176 0.000 1.000 88 G CA 0.128 45.317 45.100 0.149 0.000 0.680 88 G HN 1.508 nan 8.290 nan 0.000 0.514 89 A N -0.104 122.873 122.820 0.261 0.000 2.279 89 A HA 0.762 5.077 4.320 -0.007 0.000 0.306 89 A C 0.932 178.607 177.584 0.151 0.000 1.300 89 A CA 0.467 52.650 52.037 0.243 0.000 0.925 89 A CB 0.435 19.701 19.000 0.444 0.000 1.152 89 A HN 0.436 nan 8.150 nan 0.000 0.544 90 E N 1.495 121.768 120.200 0.123 0.000 2.057 90 E HA -0.015 4.331 4.350 -0.007 0.000 0.190 90 E C -0.711 175.849 176.600 -0.067 0.000 0.969 90 E CA 0.914 57.363 56.400 0.082 0.000 0.812 90 E CB 0.036 29.869 29.700 0.222 0.000 0.777 90 E HN 0.773 nan 8.360 nan 0.000 0.455 91 Y N 0.758 120.990 120.300 -0.114 0.000 2.434 91 Y HA 0.249 4.795 4.550 -0.007 0.000 0.341 91 Y C -0.352 175.388 175.900 -0.267 0.000 0.965 91 Y CA -0.724 57.281 58.100 -0.159 0.000 1.205 91 Y CB 0.482 38.875 38.460 -0.113 0.000 1.121 91 Y HN -0.052 nan 8.280 nan 0.000 0.507 92 I N 3.914 124.291 120.570 -0.322 0.000 2.353 92 I HA 0.232 4.398 4.170 -0.007 0.000 0.293 92 I C -0.360 175.563 176.117 -0.324 0.000 0.992 92 I CA -0.770 60.223 61.300 -0.512 0.000 1.268 92 I CB 1.314 38.773 38.000 -0.901 0.000 1.387 92 I HN 0.196 nan 8.210 nan 0.000 0.478 93 V N 5.923 125.706 119.914 -0.219 0.000 2.364 93 V HA 0.275 4.391 4.120 -0.007 0.000 0.272 93 V C 0.118 176.161 176.094 -0.086 0.000 1.036 93 V CA -0.626 61.611 62.300 -0.105 0.000 0.880 93 V CB 1.153 32.960 31.823 -0.026 0.000 0.991 93 V HN 0.638 nan 8.190 nan 0.000 0.460 94 E N 3.505 123.658 120.200 -0.079 0.000 2.042 94 E HA 0.277 4.623 4.350 -0.007 0.000 0.260 94 E C 0.393 177.046 176.600 0.089 0.000 0.975 94 E CA -0.122 56.269 56.400 -0.015 0.000 0.799 94 E CB 0.676 30.308 29.700 -0.113 0.000 1.131 94 E HN 0.574 nan 8.360 nan 0.000 0.423 95 S N 2.146 117.927 115.700 0.134 0.000 2.622 95 S HA -0.020 4.446 4.470 -0.007 0.000 0.236 95 S C 1.326 176.014 174.600 0.147 0.000 0.956 95 S CA 0.333 58.618 58.200 0.142 0.000 0.971 95 S CB 0.041 63.333 63.200 0.154 0.000 0.782 95 S HN 0.658 nan 8.310 nan 0.000 0.468 96 T N -1.185 113.466 114.554 0.162 0.000 3.054 96 T HA 0.290 4.636 4.350 -0.007 0.000 0.259 96 T C 1.674 176.392 174.700 0.029 0.000 1.092 96 T CA 0.820 63.000 62.100 0.134 0.000 1.121 96 T CB -0.342 68.646 68.868 0.200 0.000 0.912 96 T HN 0.628 nan 8.240 nan 0.000 0.489 97 G N -0.025 108.775 108.800 0.001 0.000 2.147 97 G HA2 -0.225 3.731 3.960 -0.007 0.000 0.244 97 G HA3 -0.225 3.731 3.960 -0.007 0.000 0.244 97 G C 0.578 175.398 174.900 -0.133 0.000 1.005 97 G CA 0.236 45.309 45.100 -0.044 0.000 0.713 97 G HN 0.732 nan 8.290 nan 0.000 0.515 98 V N -1.766 117.988 119.914 -0.268 0.000 3.193 98 V HA 0.349 4.464 4.120 -0.007 0.000 0.237 98 V C 0.571 176.245 176.094 -0.699 0.000 1.447 98 V CA 0.656 62.622 62.300 -0.557 0.000 1.227 98 V CB 0.044 31.359 31.823 -0.847 0.000 1.040 98 V HN 0.188 nan 8.190 nan 0.000 0.458 99 F N 2.296 122.303 119.950 0.095 0.000 2.611 99 F HA 0.346 4.869 4.527 -0.006 0.000 0.321 99 F C 1.630 177.474 175.800 0.073 0.000 1.208 99 F CA -0.100 57.957 58.000 0.095 0.000 1.249 99 F CB -0.167 38.918 39.000 0.142 0.000 1.514 99 F HN 0.095 nan 8.300 nan 0.000 0.561 100 T N -4.253 110.366 114.554 0.107 0.000 3.054 100 T HA 0.013 4.358 4.350 -0.007 0.000 0.259 100 T C 1.083 175.838 174.700 0.091 0.000 1.092 100 T CA 0.496 62.644 62.100 0.081 0.000 1.121 100 T CB -0.445 68.442 68.868 0.031 0.000 0.912 100 T HN 0.335 nan 8.240 nan 0.000 0.489 101 T N 0.027 114.643 114.554 0.103 0.000 2.849 101 T HA 0.525 4.871 4.350 -0.007 0.000 0.284 101 T C 1.451 176.223 174.700 0.120 0.000 1.004 101 T CA -0.822 61.336 62.100 0.097 0.000 1.021 101 T CB 0.749 69.671 68.868 0.089 0.000 1.013 101 T HN 0.082 nan 8.240 nan 0.000 0.527 102 I N 0.375 121.011 120.570 0.111 0.000 2.127 102 I HA -0.183 3.983 4.170 -0.007 0.000 0.241 102 I C 2.892 179.097 176.117 0.148 0.000 1.075 102 I CA 1.879 63.257 61.300 0.130 0.000 1.334 102 I CB -0.509 37.560 38.000 0.114 0.000 1.040 102 I HN 0.913 nan 8.210 nan 0.000 0.405 103 E N 1.657 121.933 120.200 0.127 0.000 2.035 103 E HA -0.319 4.027 4.350 -0.007 0.000 0.204 103 E C 2.201 178.890 176.600 0.149 0.000 1.025 103 E CA 1.937 58.412 56.400 0.126 0.000 0.835 103 E CB -0.015 29.747 29.700 0.103 0.000 0.764 103 E HN 0.387 nan 8.360 nan 0.000 0.457 104 K N -0.317 120.191 120.400 0.179 0.000 2.057 104 K HA -0.104 4.211 4.320 -0.007 0.000 0.207 104 K C 2.098 178.841 176.600 0.239 0.000 1.049 104 K CA 1.101 57.541 56.287 0.255 0.000 0.931 104 K CB -0.153 32.571 32.500 0.373 0.000 0.714 104 K HN 0.198 nan 8.250 nan 0.000 0.440 105 A N 0.637 123.590 122.820 0.220 0.000 2.121 105 A HA -0.062 4.254 4.320 -0.007 0.000 0.218 105 A C 1.903 179.525 177.584 0.064 0.000 1.154 105 A CA 1.202 53.336 52.037 0.162 0.000 0.679 105 A CB -0.220 18.831 19.000 0.086 0.000 0.795 105 A HN 0.128 nan 8.150 nan 0.000 0.458 106 S N -0.201 115.585 115.700 0.145 0.000 2.515 106 S HA 0.100 4.565 4.470 -0.007 0.000 0.231 106 S C 2.082 176.782 174.600 0.166 0.000 0.987 106 S CA 0.652 59.013 58.200 0.268 0.000 0.936 106 S CB -0.220 63.205 63.200 0.374 0.000 0.766 106 S HN 0.770 nan 8.310 nan 0.000 0.528 107 A N 1.438 124.283 122.820 0.041 0.000 1.978 107 A HA -0.177 4.138 4.320 -0.007 0.000 0.220 107 A C 1.592 179.095 177.584 -0.134 0.000 1.170 107 A CA 1.194 53.191 52.037 -0.067 0.000 0.636 107 A CB -0.798 18.068 19.000 -0.223 0.000 0.810 107 A HN 0.604 nan 8.150 nan 0.000 0.448 108 H N -2.155 116.773 119.070 -0.237 0.000 2.567 108 H HA -0.066 4.486 4.556 -0.007 0.000 0.276 108 H C 0.980 176.160 175.328 -0.248 0.000 1.016 108 H CA 0.971 56.886 56.048 -0.221 0.000 1.186 108 H CB -0.076 29.445 29.762 -0.402 0.000 1.351 108 H HN 0.603 nan 8.280 nan 0.000 0.605 109 F N 0.723 120.739 119.950 0.110 0.000 2.512 109 F HA 0.020 4.543 4.527 -0.006 0.000 0.296 109 F C 2.184 178.011 175.800 0.044 0.000 1.110 109 F CA 0.304 58.343 58.000 0.065 0.000 1.446 109 F CB 0.029 39.050 39.000 0.035 0.000 1.092 109 F HN -0.102 nan 8.300 nan 0.000 0.554 110 K N 0.057 120.547 120.400 0.150 0.000 2.519 110 K HA -0.015 4.301 4.320 -0.007 0.000 0.196 110 K C 1.652 178.265 176.600 0.022 0.000 1.041 110 K CA 0.986 57.308 56.287 0.058 0.000 0.954 110 K CB -0.464 32.031 32.500 -0.008 0.000 0.774 110 K HN 0.355 nan 8.250 nan 0.000 0.480 111 G N -0.764 108.074 108.800 0.063 0.000 3.596 111 G HA2 0.247 4.203 3.960 -0.007 0.000 0.274 111 G HA3 0.247 4.203 3.960 -0.007 0.000 0.274 111 G C 0.613 175.589 174.900 0.127 0.000 1.007 111 G CA 0.204 45.316 45.100 0.020 0.000 0.825 111 G HN 0.245 nan 8.290 nan 0.000 0.508 112 G N -0.697 108.205 108.800 0.169 0.000 2.132 112 G HA2 0.166 4.122 3.960 -0.007 0.000 0.228 112 G HA3 0.166 4.122 3.960 -0.007 0.000 0.228 112 G C 0.483 175.505 174.900 0.204 0.000 1.000 112 G CA 0.088 45.290 45.100 0.171 0.000 0.693 112 G HN 1.371 nan 8.290 nan 0.000 0.515 113 A N -0.219 122.728 122.820 0.213 0.000 2.388 113 A HA 0.727 5.043 4.320 -0.007 0.000 0.257 113 A C 1.429 179.093 177.584 0.135 0.000 1.095 113 A CA 0.535 52.602 52.037 0.050 0.000 0.791 113 A CB 0.599 19.455 19.000 -0.239 0.000 1.029 113 A HN 0.142 nan 8.150 nan 0.000 0.489 114 K N 0.948 121.351 120.400 0.005 0.000 1.995 114 K HA 0.064 4.380 4.320 -0.007 0.000 0.207 114 K C 0.098 176.737 176.600 0.066 0.000 1.041 114 K CA 1.225 57.511 56.287 -0.002 0.000 0.942 114 K CB -0.157 32.234 32.500 -0.182 0.000 0.731 114 K HN 0.591 nan 8.250 nan 0.000 0.439 115 K N 0.929 121.197 120.400 -0.220 0.000 2.375 115 K HA 0.422 4.738 4.320 -0.007 0.000 0.249 115 K C -0.790 175.655 176.600 -0.259 0.000 0.942 115 K CA -0.755 55.404 56.287 -0.213 0.000 0.806 115 K CB 2.667 34.877 32.500 -0.483 0.000 1.227 115 K HN -0.217 nan 8.250 nan 0.000 0.430 116 V N 3.189 122.998 119.914 -0.176 0.000 2.487 116 V HA 0.393 4.509 4.120 -0.007 0.000 0.298 116 V C -0.484 175.538 176.094 -0.121 0.000 1.028 116 V CA -0.932 61.213 62.300 -0.257 0.000 0.860 116 V CB 1.578 33.212 31.823 -0.315 0.000 0.991 116 V HN 0.539 nan 8.190 nan 0.000 0.427 117 I N 5.767 126.267 120.570 -0.116 0.000 2.337 117 I HA 0.383 4.549 4.170 -0.007 0.000 0.285 117 I C 0.146 176.249 176.117 -0.024 0.000 1.041 117 I CA 0.023 61.295 61.300 -0.047 0.000 1.199 117 I CB 0.961 38.931 38.000 -0.050 0.000 1.370 117 I HN 0.412 nan 8.210 nan 0.000 0.470 118 I N 4.815 125.399 120.570 0.024 0.000 2.471 118 I HA 0.069 4.235 4.170 -0.007 0.000 0.286 118 I C 1.048 177.227 176.117 0.103 0.000 1.079 118 I CA 0.009 61.341 61.300 0.054 0.000 1.398 118 I CB 0.837 38.881 38.000 0.073 0.000 1.403 118 I HN 0.657 nan 8.210 nan 0.000 0.530 119 S N 5.003 120.782 115.700 0.131 0.000 2.667 119 S HA 0.610 5.076 4.470 -0.007 0.000 0.251 119 S C 0.050 174.790 174.600 0.233 0.000 1.075 119 S CA -0.367 57.984 58.200 0.250 0.000 1.130 119 S CB -0.180 63.174 63.200 0.257 0.000 0.795 119 S HN 0.748 nan 8.310 nan 0.000 0.462 120 A N 1.368 124.286 122.820 0.163 0.000 2.586 120 A HA 0.788 5.104 4.320 -0.007 0.000 0.290 120 A C -3.188 174.448 177.584 0.087 0.000 1.086 120 A CA -1.743 50.345 52.037 0.086 0.000 0.665 120 A CB 0.470 19.493 19.000 0.038 0.000 1.279 120 A HN 0.258 nan 8.150 nan 0.000 0.423 121 P HA 0.168 nan 4.420 nan 0.000 0.264 121 P C -0.105 177.219 177.300 0.041 0.000 1.193 121 P CA 0.607 63.733 63.100 0.044 0.000 0.763 121 P CB 1.036 32.748 31.700 0.020 0.000 0.810 122 S N 2.014 117.742 115.700 0.047 0.000 2.608 122 S HA 0.515 4.981 4.470 -0.007 0.000 0.291 122 S C 1.402 176.022 174.600 0.033 0.000 1.146 122 S CA -0.204 58.025 58.200 0.048 0.000 1.043 122 S CB 0.913 64.153 63.200 0.066 0.000 1.037 122 S HN 0.419 nan 8.310 nan 0.000 0.520 123 A N 2.452 125.292 122.820 0.033 0.000 2.066 123 A HA 0.071 4.387 4.320 -0.007 0.000 0.218 123 A C 0.857 178.456 177.584 0.026 0.000 1.157 123 A CA 1.710 53.762 52.037 0.024 0.000 0.670 123 A CB -0.448 18.568 19.000 0.026 0.000 0.804 123 A HN 0.929 nan 8.150 nan 0.000 0.453 124 D N -2.905 117.518 120.400 0.038 0.000 2.475 124 D HA 0.362 4.998 4.640 -0.007 0.000 0.306 124 D C 0.273 176.604 176.300 0.053 0.000 1.304 124 D CA 0.331 54.355 54.000 0.039 0.000 0.862 124 D CB -0.673 40.152 40.800 0.042 0.000 1.306 124 D HN 0.318 nan 8.370 nan 0.000 0.494 125 A N 1.113 123.974 122.820 0.068 0.000 2.316 125 A HA 0.618 4.934 4.320 -0.007 0.000 0.284 125 A C -2.420 175.217 177.584 0.089 0.000 1.115 125 A CA -1.405 50.691 52.037 0.097 0.000 0.812 125 A CB 0.166 19.237 19.000 0.118 0.000 1.064 125 A HN -0.105 nan 8.150 nan 0.000 0.489 126 P HA 0.013 nan 4.420 nan 0.000 0.256 126 P C -0.479 176.802 177.300 -0.032 0.000 1.173 126 P CA 1.024 64.160 63.100 0.060 0.000 0.768 126 P CB 0.087 31.959 31.700 0.287 0.000 0.758 127 M N 4.130 123.585 119.600 -0.241 0.000 2.144 127 M HA 0.349 4.825 4.480 -0.007 0.000 0.356 127 M C -0.292 175.716 176.300 -0.486 0.000 1.217 127 M CA 0.110 55.297 55.300 -0.190 0.000 1.087 127 M CB 0.364 32.903 32.600 -0.102 0.000 1.609 127 M HN 0.197 nan 8.290 nan 0.000 0.467 128 F N 1.589 121.553 119.950 0.023 0.000 2.538 128 F HA 0.699 5.221 4.527 -0.008 0.000 0.325 128 F C -0.248 175.541 175.800 -0.019 0.000 1.066 128 F CA -0.882 57.117 58.000 -0.001 0.000 0.946 128 F CB 1.826 40.812 39.000 -0.023 0.000 1.199 128 F HN 0.125 nan 8.300 nan 0.000 0.473 129 V N 1.612 121.603 119.914 0.129 0.000 2.569 129 V HA 0.215 4.331 4.120 -0.007 0.000 0.301 129 V C -0.642 175.475 176.094 0.038 0.000 1.044 129 V CA -1.150 61.185 62.300 0.059 0.000 0.874 129 V CB 1.648 33.486 31.823 0.024 0.000 1.002 129 V HN 0.907 nan 8.190 nan 0.000 0.424 130 C N 4.056 123.355 119.300 -0.001 0.000 2.611 130 C HA 0.441 4.897 4.460 -0.007 0.000 0.416 130 C C 1.805 176.781 174.990 -0.023 0.000 1.366 130 C CA 1.441 60.436 59.018 -0.039 0.000 1.761 130 C CB -0.476 27.230 27.740 -0.057 0.000 2.619 130 C HN 1.448 nan 8.230 nan 0.000 0.606 131 G N 2.138 110.918 108.800 -0.034 0.000 2.234 131 G HA2 -0.228 3.727 3.960 -0.007 0.000 0.260 131 G HA3 -0.228 3.727 3.960 -0.007 0.000 0.260 131 G C 0.441 175.337 174.900 -0.007 0.000 0.987 131 G CA 0.549 45.638 45.100 -0.017 0.000 0.625 131 G HN 0.671 nan 8.290 nan 0.000 0.532 132 V N 0.505 120.419 119.914 -0.000 0.000 3.058 132 V HA 0.238 4.354 4.120 -0.007 0.000 0.233 132 V C 1.221 177.326 176.094 0.019 0.000 1.255 132 V CA 1.515 63.820 62.300 0.007 0.000 1.267 132 V CB 0.530 32.355 31.823 0.005 0.000 1.049 132 V HN 0.696 nan 8.190 nan 0.000 0.486 133 N N -0.178 118.548 118.700 0.043 0.000 2.536 133 N HA 0.198 4.934 4.740 -0.007 0.000 0.286 133 N C 0.698 176.328 175.510 0.200 0.000 1.577 133 N CA -0.091 53.005 53.050 0.077 0.000 0.883 133 N CB -0.095 38.400 38.487 0.015 0.000 1.390 133 N HN 0.346 nan 8.380 nan 0.000 0.491 134 L N 0.370 121.653 121.223 0.101 0.000 2.141 134 L HA 0.011 4.347 4.340 -0.007 0.000 0.209 134 L C 1.790 178.744 176.870 0.139 0.000 1.094 134 L CA 1.139 55.986 54.840 0.011 0.000 0.763 134 L CB -0.179 41.588 42.059 -0.488 0.000 0.908 134 L HN 0.248 nan 8.230 nan 0.000 0.437 135 E N 0.033 120.316 120.200 0.138 0.000 2.401 135 E HA -0.245 4.101 4.350 -0.007 0.000 0.199 135 E C 1.704 178.433 176.600 0.214 0.000 1.023 135 E CA 0.609 57.117 56.400 0.180 0.000 0.859 135 E CB 0.035 29.802 29.700 0.113 0.000 0.780 135 E HN 0.169 nan 8.360 nan 0.000 0.523 136 K N 0.257 120.827 120.400 0.283 0.000 2.486 136 K HA -0.068 4.247 4.320 -0.007 0.000 0.194 136 K C -0.162 176.702 176.600 0.440 0.000 1.033 136 K CA 0.110 56.571 56.287 0.290 0.000 1.004 136 K CB -0.095 32.535 32.500 0.216 0.000 0.798 136 K HN 0.060 nan 8.250 nan 0.000 0.495 137 Y N 1.409 121.932 120.300 0.372 0.000 2.531 137 Y HA 0.166 4.712 4.550 -0.006 0.000 0.347 137 Y C -0.312 175.653 175.900 0.108 0.000 1.024 137 Y CA -1.056 57.147 58.100 0.172 0.000 1.306 137 Y CB 0.069 38.399 38.460 -0.217 0.000 1.149 137 Y HN 0.033 nan 8.280 nan 0.000 0.527 138 S N 4.661 120.002 115.700 -0.598 0.000 2.565 138 S HA 0.360 4.825 4.470 -0.007 0.000 0.290 138 S C 0.674 174.788 174.600 -0.809 0.000 1.150 138 S CA -0.950 56.931 58.200 -0.533 0.000 1.058 138 S CB 1.785 64.855 63.200 -0.217 0.000 1.032 138 S HN 0.789 nan 8.310 nan 0.000 0.510 139 K N 0.817 120.936 120.400 -0.469 0.000 2.362 139 K HA -0.177 4.139 4.320 -0.007 0.000 0.202 139 K C 0.743 177.243 176.600 -0.166 0.000 1.045 139 K CA 1.911 58.039 56.287 -0.264 0.000 0.936 139 K CB -0.478 31.957 32.500 -0.109 0.000 0.747 139 K HN 0.876 nan 8.250 nan 0.000 0.467 140 D N -0.407 119.897 120.400 -0.160 0.000 2.349 140 D HA -0.046 4.590 4.640 -0.007 0.000 0.224 140 D C 0.242 176.513 176.300 -0.049 0.000 1.029 140 D CA 0.217 54.167 54.000 -0.084 0.000 0.879 140 D CB -0.074 40.686 40.800 -0.067 0.000 0.906 140 D HN 0.033 nan 8.370 nan 0.000 0.528 141 M N 0.959 120.523 119.600 -0.061 0.000 2.194 141 M HA 0.196 4.671 4.480 -0.007 0.000 0.347 141 M C 1.025 177.411 176.300 0.142 0.000 1.439 141 M CA -0.085 55.261 55.300 0.077 0.000 1.131 141 M CB 1.433 34.134 32.600 0.168 0.000 1.733 141 M HN -0.137 nan 8.290 nan 0.000 0.467 142 K N 1.903 122.373 120.400 0.117 0.000 2.099 142 K HA 0.146 4.461 4.320 -0.007 0.000 0.203 142 K C -0.079 176.649 176.600 0.213 0.000 1.047 142 K CA 0.818 57.193 56.287 0.146 0.000 0.963 142 K CB 0.560 33.112 32.500 0.087 0.000 0.759 142 K HN 0.410 nan 8.250 nan 0.000 0.451 143 V N 3.436 123.477 119.914 0.212 0.000 2.334 143 V HA 0.180 4.296 4.120 -0.007 0.000 0.281 143 V C -0.025 176.173 176.094 0.174 0.000 1.016 143 V CA -0.696 61.707 62.300 0.172 0.000 0.832 143 V CB 1.167 33.103 31.823 0.188 0.000 0.999 143 V HN 0.025 nan 8.190 nan 0.000 0.439 144 V N 2.332 122.340 119.914 0.157 0.000 3.234 144 V HA 0.941 5.057 4.120 -0.007 0.000 0.317 144 V C -0.144 176.059 176.094 0.182 0.000 1.147 144 V CA -0.664 61.777 62.300 0.235 0.000 1.037 144 V CB 2.157 34.118 31.823 0.229 0.000 1.148 144 V HN 0.734 nan 8.190 nan 0.000 0.455 145 S N -0.149 115.693 115.700 0.237 0.000 2.536 145 S HA 0.418 4.884 4.470 -0.007 0.000 0.287 145 S C -0.004 174.718 174.600 0.203 0.000 1.101 145 S CA -0.565 57.737 58.200 0.171 0.000 0.950 145 S CB 1.499 64.776 63.200 0.129 0.000 1.056 145 S HN 0.982 nan 8.310 nan 0.000 0.481 146 N N 2.560 121.354 118.700 0.157 0.000 2.276 146 N HA 0.311 5.047 4.740 -0.007 0.000 0.212 146 N C 0.638 176.270 175.510 0.204 0.000 1.127 146 N CA 0.555 53.680 53.050 0.125 0.000 0.834 146 N CB 0.003 38.471 38.487 -0.031 0.000 1.014 146 N HN 0.952 nan 8.380 nan 0.000 0.491 147 A N 0.419 123.353 122.820 0.190 0.000 6.226 147 A HA -0.237 4.079 4.320 -0.007 0.000 0.254 147 A C 0.315 178.029 177.584 0.217 0.000 2.160 147 A CA 0.675 52.805 52.037 0.155 0.000 0.705 147 A CB -1.854 17.206 19.000 0.101 0.000 1.036 147 A HN 0.581 nan 8.150 nan 0.000 0.366 148 S N -1.384 114.386 115.700 0.117 0.000 2.707 148 S HA 0.474 4.939 4.470 -0.007 0.000 0.276 148 S C 1.518 176.144 174.600 0.043 0.000 1.179 148 S CA 0.280 58.488 58.200 0.013 0.000 0.992 148 S CB 0.846 64.043 63.200 -0.004 0.000 1.030 148 S HN 2.355 nan 8.310 nan 0.000 0.554 149 C N -0.226 118.996 119.300 -0.129 0.000 2.440 149 C HA 0.040 4.496 4.460 -0.007 0.000 0.278 149 C C 2.512 177.502 174.990 0.000 0.000 1.295 149 C CA 1.027 60.069 59.018 0.040 0.000 1.738 149 C CB -2.229 25.571 27.740 0.100 0.000 1.987 149 C HN 0.897 nan 8.230 nan 0.000 0.492 150 T N 1.329 115.883 114.554 0.001 0.000 2.812 150 T HA -0.091 4.254 4.350 -0.007 0.000 0.264 150 T C 1.874 176.459 174.700 -0.192 0.000 1.042 150 T CA 2.157 64.139 62.100 -0.196 0.000 1.140 150 T CB -0.675 68.216 68.868 0.038 0.000 0.870 150 T HN 0.664 nan 8.240 nan 0.000 0.445 151 T N 2.580 117.093 114.554 -0.068 0.000 2.759 151 T HA -0.105 4.241 4.350 -0.007 0.000 0.269 151 T C 1.904 176.575 174.700 -0.049 0.000 1.042 151 T CA 0.895 62.967 62.100 -0.046 0.000 1.140 151 T CB -0.336 68.531 68.868 -0.002 0.000 0.864 151 T HN 0.404 nan 8.240 nan 0.000 0.455 152 N N 0.141 118.832 118.700 -0.015 0.000 2.459 152 N HA -0.055 4.681 4.740 -0.007 0.000 0.181 152 N C 2.013 177.476 175.510 -0.078 0.000 1.046 152 N CA 0.624 53.676 53.050 0.003 0.000 0.904 152 N CB -0.158 38.397 38.487 0.113 0.000 0.964 152 N HN 0.406 nan 8.380 nan 0.000 0.444 153 C N 0.221 119.376 119.300 -0.242 0.000 2.519 153 C HA 0.205 4.661 4.460 -0.007 0.000 0.281 153 C C 2.584 177.467 174.990 -0.179 0.000 1.331 153 C CA -0.238 58.601 59.018 -0.299 0.000 1.725 153 C CB -1.069 26.196 27.740 -0.791 0.000 2.079 153 C HN 0.346 nan 8.230 nan 0.000 0.496 154 L N 1.191 122.311 121.223 -0.171 0.000 2.005 154 L HA 0.019 4.355 4.340 -0.007 0.000 0.207 154 L C 2.926 179.769 176.870 -0.045 0.000 1.072 154 L CA 1.856 56.641 54.840 -0.092 0.000 0.744 154 L CB -0.767 41.243 42.059 -0.081 0.000 0.895 154 L HN 0.433 nan 8.230 nan 0.000 0.433 155 A N 0.435 123.229 122.820 -0.043 0.000 1.908 155 A HA -0.162 4.154 4.320 -0.007 0.000 0.218 155 A C -0.224 177.356 177.584 -0.007 0.000 1.181 155 A CA 1.758 53.782 52.037 -0.023 0.000 0.627 155 A CB -1.880 17.107 19.000 -0.021 0.000 0.818 155 A HN 0.352 nan 8.150 nan 0.000 0.445 156 P HA -0.145 nan 4.420 nan 0.000 0.214 156 P C 1.683 178.996 177.300 0.022 0.000 1.163 156 P CA 1.514 64.621 63.100 0.012 0.000 0.889 156 P CB -0.142 31.570 31.700 0.020 0.000 0.790 157 V N -0.398 119.535 119.914 0.031 0.000 2.427 157 V HA -0.203 3.913 4.120 -0.007 0.000 0.248 157 V C 2.404 178.530 176.094 0.053 0.000 1.051 157 V CA 2.120 64.454 62.300 0.056 0.000 1.048 157 V CB -1.584 30.292 31.823 0.088 0.000 0.666 157 V HN 0.087 nan 8.190 nan 0.000 0.456 158 A N -0.255 122.586 122.820 0.036 0.000 1.930 158 A HA -0.238 4.077 4.320 -0.007 0.000 0.217 158 A C 2.305 179.925 177.584 0.060 0.000 1.175 158 A CA 2.045 54.106 52.037 0.039 0.000 0.627 158 A CB -0.442 18.558 19.000 0.000 0.000 0.815 158 A HN 0.530 nan 8.150 nan 0.000 0.443 159 K N -0.120 120.305 120.400 0.042 0.000 2.032 159 K HA -0.126 4.190 4.320 -0.007 0.000 0.209 159 K C 1.807 178.431 176.600 0.040 0.000 1.048 159 K CA 1.871 58.188 56.287 0.049 0.000 0.927 159 K CB -0.330 32.183 32.500 0.022 0.000 0.712 159 K HN 0.214 nan 8.250 nan 0.000 0.441 160 V N 1.820 121.744 119.914 0.016 0.000 2.295 160 V HA -0.263 3.853 4.120 -0.007 0.000 0.246 160 V C 2.402 178.496 176.094 0.000 0.000 1.049 160 V CA 1.734 64.022 62.300 -0.020 0.000 1.024 160 V CB -0.437 31.366 31.823 -0.034 0.000 0.648 160 V HN 0.321 nan 8.190 nan 0.000 0.447 161 L N -0.724 120.559 121.223 0.100 0.000 2.046 161 L HA -0.225 4.111 4.340 -0.007 0.000 0.208 161 L C 2.648 179.642 176.870 0.207 0.000 1.077 161 L CA 2.011 56.992 54.840 0.234 0.000 0.747 161 L CB -0.802 41.393 42.059 0.227 0.000 0.896 161 L HN 0.408 nan 8.230 nan 0.000 0.432 162 H N 0.351 119.446 119.070 0.041 0.000 2.321 162 H HA -0.152 4.400 4.556 -0.007 0.000 0.300 162 H C 2.160 177.461 175.328 -0.046 0.000 1.087 162 H CA 1.800 57.858 56.048 0.016 0.000 1.319 162 H CB 0.100 29.866 29.762 0.007 0.000 1.379 162 H HN 0.286 nan 8.280 nan 0.000 0.501 163 E N -0.524 119.612 120.200 -0.106 0.000 2.153 163 E HA -0.136 4.210 4.350 -0.007 0.000 0.194 163 E C 1.800 178.218 176.600 -0.304 0.000 0.988 163 E CA 1.011 57.283 56.400 -0.213 0.000 0.811 163 E CB 0.099 29.714 29.700 -0.143 0.000 0.746 163 E HN 0.577 nan 8.360 nan 0.000 0.466 164 N N -0.799 117.639 118.700 -0.437 0.000 2.387 164 N HA 0.005 4.741 4.740 -0.007 0.000 0.176 164 N C 0.779 175.768 175.510 -0.868 0.000 1.022 164 N CA 0.820 53.388 53.050 -0.804 0.000 0.883 164 N CB 0.353 38.005 38.487 -1.391 0.000 1.019 164 N HN 0.126 nan 8.380 nan 0.000 0.435 165 F N 0.340 120.271 119.950 -0.033 0.000 2.856 165 F HA 0.319 4.842 4.527 -0.007 0.000 0.338 165 F C -0.124 175.681 175.800 0.009 0.000 1.100 165 F CA -0.439 57.557 58.000 -0.007 0.000 1.150 165 F CB 0.241 39.251 39.000 0.018 0.000 1.101 165 F HN -0.174 nan 8.300 nan 0.000 0.548 166 E N 1.820 122.082 120.200 0.105 0.000 7.516 166 E HA -0.197 4.149 4.350 -0.007 0.000 0.417 166 E C -1.033 175.753 176.600 0.309 0.000 0.487 166 E CA 0.008 56.499 56.400 0.152 0.000 0.890 166 E CB -0.245 29.491 29.700 0.060 0.000 0.951 166 E HN 0.337 nan 8.360 nan 0.000 0.265 167 I N 6.171 127.019 120.570 0.463 0.000 2.304 167 I HA 0.070 4.236 4.170 -0.007 0.000 0.291 167 I C 1.500 177.703 176.117 0.143 0.000 1.018 167 I CA -0.586 60.841 61.300 0.211 0.000 1.260 167 I CB 1.234 39.283 38.000 0.082 0.000 1.390 167 I HN 0.423 nan 8.210 nan 0.000 0.475 168 V N 5.709 125.694 119.914 0.120 0.000 2.331 168 V HA -0.040 4.076 4.120 -0.007 0.000 0.242 168 V C 0.634 176.760 176.094 0.054 0.000 1.034 168 V CA 1.246 63.596 62.300 0.083 0.000 1.027 168 V CB -0.497 31.370 31.823 0.074 0.000 0.667 168 V HN 0.887 nan 8.190 nan 0.000 0.457 169 E N -1.102 119.137 120.200 0.066 0.000 2.407 169 E HA 0.622 4.967 4.350 -0.007 0.000 0.279 169 E C -0.656 175.989 176.600 0.075 0.000 1.012 169 E CA -0.578 55.852 56.400 0.050 0.000 0.800 169 E CB 2.110 31.835 29.700 0.042 0.000 1.276 169 E HN 0.190 nan 8.360 nan 0.000 0.452 170 G N 0.834 109.666 108.800 0.053 0.000 2.704 170 G HA2 0.589 4.545 3.960 -0.007 0.000 0.293 170 G HA3 0.589 4.545 3.960 -0.007 0.000 0.293 170 G C -1.642 173.279 174.900 0.035 0.000 1.421 170 G CA -0.845 44.290 45.100 0.058 0.000 0.870 170 G HN 0.352 nan 8.290 nan 0.000 0.492 171 L N 1.541 122.784 121.223 0.033 0.000 2.410 171 L HA 0.632 4.968 4.340 -0.007 0.000 0.270 171 L C -0.218 176.650 176.870 -0.003 0.000 0.983 171 L CA -0.726 54.123 54.840 0.015 0.000 0.822 171 L CB 2.428 44.505 42.059 0.030 0.000 1.285 171 L HN 0.486 nan 8.230 nan 0.000 0.409 172 M N 2.335 121.926 119.600 -0.015 0.000 2.364 172 M HA 0.527 5.003 4.480 -0.007 0.000 0.334 172 M C -1.245 175.039 176.300 -0.027 0.000 1.107 172 M CA -0.082 55.206 55.300 -0.021 0.000 0.988 172 M CB 2.025 34.611 32.600 -0.023 0.000 1.673 172 M HN 0.521 nan 8.290 nan 0.000 0.441 173 T N 2.347 116.892 114.554 -0.015 0.000 2.829 173 T HA 0.387 4.733 4.350 -0.007 0.000 0.280 173 T C -0.620 174.095 174.700 0.026 0.000 0.999 173 T CA -0.370 61.724 62.100 -0.008 0.000 0.983 173 T CB 1.569 70.464 68.868 0.046 0.000 0.968 173 T HN 0.710 nan 8.240 nan 0.000 0.446 174 T N 2.366 116.949 114.554 0.049 0.000 2.771 174 T HA 0.494 4.840 4.350 -0.007 0.000 0.281 174 T C -0.477 174.318 174.700 0.160 0.000 0.982 174 T CA -0.544 61.630 62.100 0.123 0.000 0.978 174 T CB 0.394 69.386 68.868 0.207 0.000 0.930 174 T HN 0.311 nan 8.240 nan 0.000 0.447 175 V N 7.563 127.557 119.914 0.133 0.000 2.353 175 V HA 0.323 4.438 4.120 -0.007 0.000 0.264 175 V C 0.180 176.346 176.094 0.120 0.000 1.049 175 V CA -0.646 61.746 62.300 0.154 0.000 0.896 175 V CB 0.222 32.090 31.823 0.074 0.000 1.025 175 V HN 0.815 nan 8.190 nan 0.000 0.475 176 H N 4.039 123.145 119.070 0.060 0.000 2.495 176 H HA 0.691 5.240 4.556 -0.011 0.000 0.348 176 H C 0.065 175.400 175.328 0.011 0.000 1.113 176 H CA -0.267 55.790 56.048 0.015 0.000 1.195 176 H CB 2.053 31.838 29.762 0.039 0.000 1.521 176 H HN 0.685 nan 8.280 nan 0.000 0.509 177 A N 3.749 126.559 122.820 -0.018 0.000 2.448 177 A HA 0.309 4.625 4.320 -0.007 0.000 0.239 177 A C 0.543 178.252 177.584 0.209 0.000 1.080 177 A CA 0.059 52.130 52.037 0.058 0.000 0.779 177 A CB -0.192 18.770 19.000 -0.064 0.000 1.026 177 A HN 0.620 nan 8.150 nan 0.000 0.499 178 V N 0.083 120.063 119.914 0.110 0.000 2.963 178 V HA 0.572 4.687 4.120 -0.007 0.000 0.306 178 V C 0.484 176.634 176.094 0.094 0.000 1.077 178 V CA 0.336 62.692 62.300 0.094 0.000 1.124 178 V CB 0.340 32.192 31.823 0.049 0.000 0.987 178 V HN 1.367 nan 8.190 nan 0.000 0.487 179 T N 0.069 114.662 114.554 0.065 0.000 2.858 179 T HA 0.766 5.112 4.350 -0.007 0.000 0.285 179 T C 0.944 175.659 174.700 0.024 0.000 1.052 179 T CA -0.314 61.817 62.100 0.051 0.000 1.009 179 T CB 1.532 70.424 68.868 0.040 0.000 1.241 179 T HN 1.331 nan 8.240 nan 0.000 0.542 180 A N 0.399 123.229 122.820 0.018 0.000 2.066 180 A HA 0.086 4.402 4.320 -0.007 0.000 0.218 180 A C 2.216 179.799 177.584 -0.002 0.000 1.157 180 A CA 1.683 53.725 52.037 0.008 0.000 0.670 180 A CB -1.517 17.487 19.000 0.006 0.000 0.804 180 A HN 1.064 nan 8.150 nan 0.000 0.453 181 T N -2.192 112.358 114.554 -0.007 0.000 3.118 181 T HA 0.083 4.429 4.350 -0.007 0.000 0.260 181 T C 0.882 175.579 174.700 -0.005 0.000 1.139 181 T CA 0.239 62.331 62.100 -0.012 0.000 1.085 181 T CB -0.152 68.704 68.868 -0.020 0.000 0.934 181 T HN 0.560 nan 8.240 nan 0.000 0.518 182 Q N 0.705 120.505 119.800 0.001 0.000 2.237 182 Q HA 0.429 4.765 4.340 -0.007 0.000 0.219 182 Q C -0.352 175.652 176.000 0.006 0.000 0.999 182 Q CA -0.645 55.161 55.803 0.006 0.000 0.959 182 Q CB 0.685 29.431 28.738 0.013 0.000 1.173 182 Q HN 0.128 nan 8.270 nan 0.000 0.527 183 K N 0.565 120.970 120.400 0.008 0.000 2.316 183 K HA 0.212 4.528 4.320 -0.007 0.000 0.251 183 K C 0.665 177.269 176.600 0.006 0.000 0.934 183 K CA -0.270 56.020 56.287 0.004 0.000 0.802 183 K CB 1.702 34.203 32.500 0.000 0.000 1.171 183 K HN 0.771 nan 8.250 nan 0.000 0.426 184 T N -2.350 112.207 114.554 0.005 0.000 2.867 184 T HA -0.016 4.329 4.350 -0.007 0.000 0.268 184 T C 1.191 175.893 174.700 0.002 0.000 1.057 184 T CA 0.771 62.874 62.100 0.005 0.000 1.136 184 T CB -0.325 68.546 68.868 0.005 0.000 0.874 184 T HN 0.430 nan 8.240 nan 0.000 0.466 185 V N -2.170 117.744 119.914 -0.001 0.000 3.130 185 V HA 0.566 4.682 4.120 -0.007 0.000 0.310 185 V C -1.653 174.436 176.094 -0.008 0.000 1.158 185 V CA -1.664 60.633 62.300 -0.004 0.000 1.029 185 V CB 1.656 33.475 31.823 -0.006 0.000 1.057 185 V HN -0.073 nan 8.190 nan 0.000 0.436 186 D N 2.067 122.460 120.400 -0.012 0.000 2.479 186 D HA 0.490 5.126 4.640 -0.007 0.000 0.257 186 D C 0.417 176.699 176.300 -0.030 0.000 1.230 186 D CA 1.675 55.663 54.000 -0.020 0.000 0.912 186 D CB 0.619 41.403 40.800 -0.026 0.000 1.130 186 D HN 1.151 nan 8.370 nan 0.000 0.515 187 G N 1.806 110.586 108.800 -0.032 0.000 2.766 187 G HA2 0.595 4.550 3.960 -0.007 0.000 0.288 187 G HA3 0.595 4.550 3.960 -0.007 0.000 0.288 187 G C -2.954 171.916 174.900 -0.049 0.000 1.408 187 G CA -1.269 43.808 45.100 -0.039 0.000 0.852 187 G HN 0.137 nan 8.290 nan 0.000 0.487 188 P HA 0.373 nan 4.420 nan 0.000 0.276 188 P C -0.543 176.744 177.300 -0.021 0.000 1.243 188 P CA -0.020 63.045 63.100 -0.059 0.000 0.768 188 P CB 1.570 33.239 31.700 -0.051 0.000 0.856 189 S N 2.316 118.015 115.700 -0.001 0.000 2.293 189 S HA 0.466 4.932 4.470 -0.007 0.000 0.154 189 S C 1.112 175.798 174.600 0.143 0.000 1.602 189 S CA -0.153 58.081 58.200 0.057 0.000 1.260 189 S CB -0.350 62.887 63.200 0.062 0.000 1.270 189 S HN 0.358 nan 8.310 nan 0.000 0.416 190 A N 3.556 126.452 122.820 0.127 0.000 1.972 190 A HA -0.012 4.303 4.320 -0.007 0.000 0.219 190 A C 2.067 179.826 177.584 0.292 0.000 1.169 190 A CA 1.108 53.285 52.037 0.234 0.000 0.635 190 A CB -0.185 18.901 19.000 0.143 0.000 0.810 190 A HN 0.607 nan 8.150 nan 0.000 0.446 191 K N -0.690 119.806 120.400 0.159 0.000 2.418 191 K HA -0.002 4.313 4.320 -0.007 0.000 0.195 191 K C -0.500 176.142 176.600 0.069 0.000 1.035 191 K CA 0.662 57.002 56.287 0.087 0.000 1.003 191 K CB 0.099 32.623 32.500 0.041 0.000 0.793 191 K HN 0.508 nan 8.250 nan 0.000 0.494 192 D N -1.022 119.470 120.400 0.154 0.000 2.445 192 D HA 0.049 4.685 4.640 -0.007 0.000 0.236 192 D C 0.258 176.714 176.300 0.259 0.000 1.315 192 D CA -0.418 53.653 54.000 0.119 0.000 0.924 192 D CB -0.016 40.816 40.800 0.053 0.000 1.447 192 D HN -0.229 nan 8.370 nan 0.000 0.532 193 W N 2.456 123.750 121.300 -0.010 0.000 2.338 193 W HA -0.041 4.613 4.660 -0.009 0.000 0.304 193 W C 1.944 178.461 176.519 -0.003 0.000 1.212 193 W CA 0.660 58.002 57.345 -0.005 0.000 1.264 193 W CB -0.560 28.898 29.460 -0.003 0.000 1.142 193 W HN 0.433 nan 8.180 nan 0.000 0.512 194 R N -0.676 119.957 120.500 0.222 0.000 2.115 194 R HA -0.031 4.305 4.340 -0.007 0.000 0.230 194 R C 2.437 178.791 176.300 0.090 0.000 1.111 194 R CA 1.260 57.439 56.100 0.130 0.000 0.976 194 R CB -1.111 29.247 30.300 0.096 0.000 0.870 194 R HN 0.219 nan 8.270 nan 0.000 0.445 195 G N 0.314 109.165 108.800 0.084 0.000 2.509 195 G HA2 -0.163 3.793 3.960 -0.007 0.000 0.218 195 G HA3 -0.163 3.793 3.960 -0.007 0.000 0.218 195 G C 1.286 176.212 174.900 0.044 0.000 1.124 195 G CA 0.668 45.798 45.100 0.051 0.000 0.776 195 G HN 0.444 nan 8.290 nan 0.000 0.547 196 G N -0.169 108.662 108.800 0.052 0.000 2.880 196 G HA2 0.091 4.046 3.960 -0.007 0.000 0.209 196 G HA3 0.091 4.046 3.960 -0.007 0.000 0.209 196 G C 0.922 175.829 174.900 0.011 0.000 1.157 196 G CA -0.468 44.645 45.100 0.022 0.000 0.779 196 G HN 0.145 nan 8.290 nan 0.000 0.539 197 R N 0.580 121.094 120.500 0.023 0.000 2.582 197 R HA 0.268 4.603 4.340 -0.007 0.000 0.271 197 R C 0.795 177.104 176.300 0.015 0.000 1.078 197 R CA -0.458 55.652 56.100 0.016 0.000 1.127 197 R CB 0.106 30.423 30.300 0.029 0.000 1.038 197 R HN 0.068 nan 8.270 nan 0.000 0.500 198 G N 0.733 109.538 108.800 0.009 0.000 2.192 198 G HA2 0.113 4.069 3.960 -0.007 0.000 0.258 198 G HA3 0.113 4.069 3.960 -0.007 0.000 0.258 198 G C 1.093 176.001 174.900 0.015 0.000 1.185 198 G CA 0.370 45.475 45.100 0.008 0.000 0.976 198 G HN 0.687 nan 8.290 nan 0.000 0.446 199 A N 3.413 126.243 122.820 0.016 0.000 1.908 199 A HA 0.097 4.413 4.320 -0.007 0.000 0.218 199 A C 2.667 180.263 177.584 0.019 0.000 1.181 199 A CA 2.261 54.310 52.037 0.021 0.000 0.627 199 A CB -0.355 18.657 19.000 0.020 0.000 0.818 199 A HN 1.351 nan 8.150 nan 0.000 0.445 200 A N -1.449 121.378 122.820 0.013 0.000 2.208 200 A HA 0.054 4.370 4.320 -0.007 0.000 0.209 200 A C 1.884 179.472 177.584 0.007 0.000 1.161 200 A CA 1.100 53.143 52.037 0.009 0.000 0.782 200 A CB -0.250 18.753 19.000 0.005 0.000 0.816 200 A HN 0.645 nan 8.150 nan 0.000 0.477 201 Q N -0.390 119.415 119.800 0.008 0.000 2.396 201 Q HA 0.134 4.470 4.340 -0.007 0.000 0.209 201 Q C -0.431 175.574 176.000 0.007 0.000 0.906 201 Q CA 0.158 55.964 55.803 0.005 0.000 0.927 201 Q CB 0.381 29.121 28.738 0.005 0.000 1.069 201 Q HN 0.501 nan 8.270 nan 0.000 0.523 202 N N 0.105 118.813 118.700 0.015 0.000 2.265 202 N HA 0.377 5.113 4.740 -0.007 0.000 0.300 202 N C -1.100 174.426 175.510 0.027 0.000 1.148 202 N CA -0.493 52.569 53.050 0.020 0.000 0.772 202 N CB 1.941 40.447 38.487 0.030 0.000 1.434 202 N HN -0.026 nan 8.380 nan 0.000 0.481 203 I N 2.001 122.583 120.570 0.019 0.000 2.352 203 I HA 0.320 4.486 4.170 -0.007 0.000 0.290 203 I C 0.081 176.257 176.117 0.098 0.000 1.036 203 I CA -0.115 61.204 61.300 0.033 0.000 1.336 203 I CB 0.547 38.509 38.000 -0.063 0.000 1.407 203 I HN 0.235 nan 8.210 nan 0.000 0.497 204 I N 8.568 129.233 120.570 0.159 0.000 2.420 204 I HA 0.313 4.479 4.170 -0.007 0.000 0.282 204 I C -2.354 173.889 176.117 0.209 0.000 1.019 204 I CA -2.105 59.286 61.300 0.151 0.000 1.130 204 I CB 1.566 39.621 38.000 0.092 0.000 1.262 204 I HN 0.214 nan 8.210 nan 0.000 0.454 205 P HA 0.032 nan 4.420 nan 0.000 0.264 205 P C -0.457 176.825 177.300 -0.029 0.000 1.183 205 P CA 0.361 63.488 63.100 0.045 0.000 0.763 205 P CB 0.753 32.484 31.700 0.052 0.000 0.807 206 S N 1.472 117.098 115.700 -0.123 0.000 2.570 206 S HA 0.537 5.003 4.470 -0.007 0.000 0.270 206 S C -0.620 173.898 174.600 -0.136 0.000 1.149 206 S CA -0.522 57.618 58.200 -0.100 0.000 0.837 206 S CB 0.867 64.019 63.200 -0.080 0.000 1.124 206 S HN 0.257 nan 8.310 nan 0.000 0.465 207 S N 1.260 116.897 115.700 -0.105 0.000 2.645 207 S HA 0.732 5.198 4.470 -0.007 0.000 0.266 207 S C -0.240 174.304 174.600 -0.094 0.000 1.258 207 S CA -0.396 57.744 58.200 -0.099 0.000 0.990 207 S CB 1.419 64.572 63.200 -0.079 0.000 0.967 207 S HN 0.776 nan 8.310 nan 0.000 0.556 208 T N -0.889 113.618 114.554 -0.079 0.000 2.982 208 T HA 0.545 4.891 4.350 -0.007 0.000 0.321 208 T C 0.444 175.115 174.700 -0.049 0.000 1.229 208 T CA -0.238 61.825 62.100 -0.061 0.000 1.044 208 T CB 1.095 69.933 68.868 -0.050 0.000 1.184 208 T HN 0.600 nan 8.240 nan 0.000 0.477 209 G N 1.163 109.940 108.800 -0.039 0.000 3.159 209 G HA2 0.428 4.384 3.960 -0.007 0.000 0.232 209 G HA3 0.428 4.384 3.960 -0.007 0.000 0.232 209 G C 1.541 176.424 174.900 -0.029 0.000 1.116 209 G CA 0.689 45.768 45.100 -0.034 0.000 0.767 209 G HN 1.012 nan 8.290 nan 0.000 0.547 210 A N 1.424 124.229 122.820 -0.025 0.000 1.917 210 A HA 0.125 4.441 4.320 -0.007 0.000 0.219 210 A C 2.721 180.286 177.584 -0.031 0.000 1.182 210 A CA 2.370 54.392 52.037 -0.024 0.000 0.633 210 A CB -0.619 18.369 19.000 -0.020 0.000 0.819 210 A HN 0.726 nan 8.150 nan 0.000 0.448 211 A N -0.593 122.207 122.820 -0.033 0.000 1.930 211 A HA -0.109 4.207 4.320 -0.007 0.000 0.217 211 A C 2.135 179.697 177.584 -0.036 0.000 1.175 211 A CA 1.838 53.854 52.037 -0.035 0.000 0.627 211 A CB -0.388 18.593 19.000 -0.033 0.000 0.815 211 A HN 0.569 nan 8.150 nan 0.000 0.443 212 K N -0.137 120.242 120.400 -0.034 0.000 2.057 212 K HA -0.038 4.277 4.320 -0.007 0.000 0.206 212 K C 2.089 178.668 176.600 -0.035 0.000 1.050 212 K CA 1.132 57.399 56.287 -0.034 0.000 0.935 212 K CB -0.327 32.155 32.500 -0.031 0.000 0.715 212 K HN 0.325 nan 8.250 nan 0.000 0.439 213 A N 0.846 123.647 122.820 -0.032 0.000 2.024 213 A HA -0.091 4.224 4.320 -0.007 0.000 0.220 213 A C 2.124 179.684 177.584 -0.040 0.000 1.164 213 A CA 1.361 53.378 52.037 -0.033 0.000 0.643 213 A CB -0.489 18.496 19.000 -0.024 0.000 0.806 213 A HN 0.194 nan 8.150 nan 0.000 0.451 214 V N -0.195 119.694 119.914 -0.041 0.000 2.594 214 V HA -0.172 3.944 4.120 -0.007 0.000 0.253 214 V C 2.643 178.705 176.094 -0.054 0.000 1.069 214 V CA 1.692 63.964 62.300 -0.046 0.000 1.082 214 V CB -1.122 30.674 31.823 -0.046 0.000 0.680 214 V HN 0.632 nan 8.190 nan 0.000 0.469 215 G N -0.547 108.221 108.800 -0.053 0.000 2.559 215 G HA2 -0.181 3.774 3.960 -0.007 0.000 0.216 215 G HA3 -0.181 3.774 3.960 -0.007 0.000 0.216 215 G C 1.624 176.493 174.900 -0.052 0.000 1.126 215 G CA 0.453 45.521 45.100 -0.054 0.000 0.778 215 G HN 0.493 nan 8.290 nan 0.000 0.543 216 K N -0.394 119.973 120.400 -0.056 0.000 2.202 216 K HA 0.152 4.468 4.320 -0.007 0.000 0.201 216 K C 2.380 178.928 176.600 -0.087 0.000 1.051 216 K CA 0.278 56.525 56.287 -0.066 0.000 0.977 216 K CB 0.167 32.626 32.500 -0.068 0.000 0.792 216 K HN 0.173 nan 8.250 nan 0.000 0.469 217 V N 1.505 121.368 119.914 -0.084 0.000 2.591 217 V HA -0.032 4.084 4.120 -0.007 0.000 0.249 217 V C 1.068 177.125 176.094 -0.060 0.000 1.053 217 V CA 1.086 63.331 62.300 -0.090 0.000 1.068 217 V CB -0.068 31.713 31.823 -0.070 0.000 0.689 217 V HN 0.193 nan 8.190 nan 0.000 0.462 218 I N 0.539 121.079 120.570 -0.049 0.000 2.537 218 I HA 0.236 4.402 4.170 -0.007 0.000 0.276 218 I C -1.953 174.140 176.117 -0.039 0.000 1.063 218 I CA -1.516 59.764 61.300 -0.033 0.000 1.144 218 I CB 2.107 40.087 38.000 -0.032 0.000 1.252 218 I HN 0.089 nan 8.210 nan 0.000 0.480 219 P HA -0.142 nan 4.420 nan 0.000 0.218 219 P C 0.971 178.257 177.300 -0.024 0.000 1.148 219 P CA 1.176 64.260 63.100 -0.027 0.000 0.822 219 P CB 0.290 31.980 31.700 -0.017 0.000 0.784 220 E N -0.599 119.596 120.200 -0.009 0.000 2.209 220 E HA -0.111 4.235 4.350 -0.007 0.000 0.196 220 E C 1.432 177.979 176.600 -0.089 0.000 0.993 220 E CA 0.851 57.255 56.400 0.005 0.000 0.819 220 E CB -0.812 28.965 29.700 0.129 0.000 0.745 220 E HN 0.297 nan 8.360 nan 0.000 0.477 221 L N 0.765 121.899 121.223 -0.148 0.000 2.628 221 L HA 0.136 4.472 4.340 -0.007 0.000 0.229 221 L C 0.279 177.091 176.870 -0.095 0.000 1.137 221 L CA -0.401 54.332 54.840 -0.179 0.000 0.909 221 L CB -0.074 41.857 42.059 -0.214 0.000 1.137 221 L HN 0.017 nan 8.230 nan 0.000 0.470 222 D N 0.672 121.033 120.400 -0.065 0.000 2.434 222 D HA 0.245 4.880 4.640 -0.007 0.000 0.252 222 D C 1.322 177.599 176.300 -0.038 0.000 1.185 222 D CA 1.427 55.400 54.000 -0.046 0.000 0.886 222 D CB 0.690 41.469 40.800 -0.034 0.000 1.148 222 D HN 0.288 nan 8.370 nan 0.000 0.483 223 G N 3.800 112.579 108.800 -0.035 0.000 2.176 223 G HA2 -0.335 3.621 3.960 -0.007 0.000 0.253 223 G HA3 -0.335 3.621 3.960 -0.007 0.000 0.253 223 G C 1.031 175.916 174.900 -0.025 0.000 0.979 223 G CA 0.487 45.571 45.100 -0.026 0.000 0.641 223 G HN 0.579 nan 8.290 nan 0.000 0.530 224 K N -1.056 119.323 120.400 -0.035 0.000 2.358 224 K HA 0.460 4.775 4.320 -0.007 0.000 0.197 224 K C -0.123 176.463 176.600 -0.023 0.000 1.025 224 K CA 0.073 56.343 56.287 -0.029 0.000 1.104 224 K CB 0.586 33.058 32.500 -0.047 0.000 0.855 224 K HN 0.242 nan 8.250 nan 0.000 0.531 225 L N -0.101 121.105 121.223 -0.028 0.000 2.431 225 L HA 0.395 4.731 4.340 -0.007 0.000 0.266 225 L C -0.370 176.487 176.870 -0.023 0.000 0.978 225 L CA -0.223 54.603 54.840 -0.023 0.000 0.822 225 L CB 2.149 44.188 42.059 -0.033 0.000 1.310 225 L HN -0.189 nan 8.230 nan 0.000 0.409 226 T N 0.948 115.491 114.554 -0.019 0.000 2.754 226 T HA 0.950 5.296 4.350 -0.007 0.000 0.296 226 T C -0.803 173.880 174.700 -0.028 0.000 1.205 226 T CA 0.024 62.108 62.100 -0.026 0.000 1.009 226 T CB 1.869 70.722 68.868 -0.024 0.000 1.368 226 T HN 0.937 nan 8.240 nan 0.000 0.509 227 G N 0.529 109.305 108.800 -0.040 0.000 2.340 227 G HA2 0.572 4.528 3.960 -0.007 0.000 0.299 227 G HA3 0.572 4.528 3.960 -0.007 0.000 0.299 227 G C -1.576 173.277 174.900 -0.079 0.000 1.291 227 G CA -0.197 44.872 45.100 -0.051 0.000 0.841 227 G HN 1.030 nan 8.290 nan 0.000 0.500 228 M N -1.522 118.011 119.600 -0.112 0.000 2.843 228 M HA 0.921 5.397 4.480 -0.007 0.000 0.273 228 M C -0.785 175.397 176.300 -0.197 0.000 1.286 228 M CA -1.065 54.130 55.300 -0.174 0.000 0.807 228 M CB 1.865 34.317 32.600 -0.247 0.000 1.684 228 M HN 1.678 nan 8.290 nan 0.000 0.458 229 A N 0.688 123.357 122.820 -0.252 0.000 2.374 229 A HA 0.904 5.220 4.320 -0.007 0.000 0.317 229 A C -1.929 175.458 177.584 -0.328 0.000 1.094 229 A CA -0.523 51.402 52.037 -0.187 0.000 0.765 229 A CB 1.120 20.064 19.000 -0.092 0.000 1.268 229 A HN 0.663 nan 8.150 nan 0.000 0.438 230 F N 1.790 121.759 119.950 0.032 0.000 2.449 230 F HA 0.484 5.007 4.527 -0.007 0.000 0.342 230 F C 0.621 176.450 175.800 0.048 0.000 1.127 230 F CA -0.554 57.462 58.000 0.027 0.000 0.975 230 F CB 1.689 40.700 39.000 0.020 0.000 1.146 230 F HN 0.405 nan 8.300 nan 0.000 0.444 231 R N 3.046 123.674 120.500 0.214 0.000 2.265 231 R HA 0.560 4.896 4.340 -0.007 0.000 0.314 231 R C -0.551 175.833 176.300 0.139 0.000 1.053 231 R CA -0.391 55.800 56.100 0.153 0.000 0.931 231 R CB 1.123 31.473 30.300 0.083 0.000 1.024 231 R HN 0.547 nan 8.270 nan 0.000 0.457 232 V N 0.358 120.343 119.914 0.119 0.000 3.046 232 V HA 0.638 4.754 4.120 -0.007 0.000 0.316 232 V C -2.336 173.790 176.094 0.055 0.000 1.104 232 V CA -2.510 59.833 62.300 0.072 0.000 1.006 232 V CB 2.353 34.209 31.823 0.055 0.000 1.058 232 V HN 0.526 nan 8.190 nan 0.000 0.440 233 P HA 0.248 nan 4.420 nan 0.000 0.237 233 P C -0.194 177.116 177.300 0.017 0.000 1.788 233 P CA 0.363 63.477 63.100 0.024 0.000 1.061 233 P CB -0.678 31.030 31.700 0.014 0.000 1.967 234 T N -1.329 113.237 114.554 0.020 0.000 2.900 234 T HA 0.491 4.837 4.350 -0.007 0.000 0.295 234 T C -2.215 172.483 174.700 -0.002 0.000 1.044 234 T CA -2.113 59.990 62.100 0.005 0.000 0.995 234 T CB 2.367 71.241 68.868 0.011 0.000 1.072 234 T HN -0.133 nan 8.240 nan 0.000 0.473 235 P HA 0.152 nan 4.420 nan 0.000 0.224 235 P C 0.017 177.293 177.300 -0.040 0.000 1.157 235 P CA 0.600 63.681 63.100 -0.032 0.000 0.799 235 P CB 0.125 31.793 31.700 -0.053 0.000 0.809 236 N N -1.658 117.011 118.700 -0.051 0.000 2.859 236 N HA 0.343 5.079 4.740 -0.007 0.000 0.250 236 N C -1.908 173.566 175.510 -0.060 0.000 1.341 236 N CA -0.403 52.615 53.050 -0.054 0.000 0.881 236 N CB 1.283 39.738 38.487 -0.053 0.000 1.516 236 N HN -0.281 nan 8.380 nan 0.000 0.503 237 V N 0.139 119.993 119.914 -0.100 0.000 3.345 237 V HA -0.096 4.020 4.120 -0.007 0.000 0.481 237 V C -0.628 175.351 176.094 -0.192 0.000 0.682 237 V CA 0.169 62.404 62.300 -0.110 0.000 2.024 237 V CB -1.482 30.363 31.823 0.036 0.000 2.475 237 V HN 0.761 nan 8.190 nan 0.000 0.501 238 S N 2.398 117.818 115.700 -0.468 0.000 2.715 238 S HA 0.931 5.397 4.470 -0.007 0.000 0.307 238 S C -0.480 173.941 174.600 -0.297 0.000 1.119 238 S CA -0.293 57.578 58.200 -0.548 0.000 0.937 238 S CB 2.551 65.070 63.200 -1.135 0.000 1.150 238 S HN 1.640 nan 8.310 nan 0.000 0.521 239 V N 1.350 121.187 119.914 -0.128 0.000 2.808 239 V HA 0.610 4.726 4.120 -0.007 0.000 0.308 239 V C -1.323 174.763 176.094 -0.013 0.000 1.099 239 V CA -0.500 61.694 62.300 -0.176 0.000 0.920 239 V CB 1.926 33.338 31.823 -0.684 0.000 1.014 239 V HN 0.661 nan 8.190 nan 0.000 0.425 240 V N 5.264 125.174 119.914 -0.006 0.000 2.465 240 V HA 0.463 4.579 4.120 -0.007 0.000 0.279 240 V C -0.415 175.614 176.094 -0.109 0.000 1.045 240 V CA -0.229 62.060 62.300 -0.019 0.000 0.938 240 V CB 1.710 33.508 31.823 -0.042 0.000 0.986 240 V HN 0.945 nan 8.190 nan 0.000 0.467 241 D N 4.992 125.347 120.400 -0.074 0.000 2.461 241 D HA 0.312 4.948 4.640 -0.007 0.000 0.240 241 D C -1.010 175.256 176.300 -0.057 0.000 1.094 241 D CA -0.405 53.542 54.000 -0.089 0.000 0.868 241 D CB 1.476 42.234 40.800 -0.070 0.000 1.062 241 D HN 0.322 nan 8.370 nan 0.000 0.530 242 L N 3.581 124.772 121.223 -0.053 0.000 2.287 242 L HA 0.515 4.851 4.340 -0.007 0.000 0.287 242 L C -0.620 176.216 176.870 -0.056 0.000 1.022 242 L CA -0.106 54.714 54.840 -0.034 0.000 0.814 242 L CB 1.711 43.766 42.059 -0.006 0.000 1.217 242 L HN 0.213 nan 8.230 nan 0.000 0.420 243 T N 4.727 119.238 114.554 -0.071 0.000 2.758 243 T HA 0.584 4.930 4.350 -0.007 0.000 0.285 243 T C -0.847 173.815 174.700 -0.064 0.000 0.981 243 T CA -0.314 61.693 62.100 -0.154 0.000 0.965 243 T CB 1.349 70.104 68.868 -0.188 0.000 0.927 243 T HN 0.436 nan 8.240 nan 0.000 0.448 244 V N 3.905 123.782 119.914 -0.062 0.000 2.709 244 V HA 0.611 4.726 4.120 -0.007 0.000 0.308 244 V C -0.771 175.455 176.094 0.220 0.000 1.062 244 V CA -1.122 61.228 62.300 0.084 0.000 0.901 244 V CB 2.172 34.036 31.823 0.067 0.000 1.003 244 V HN 0.800 nan 8.190 nan 0.000 0.425 245 R N 5.090 125.753 120.500 0.271 0.000 2.255 245 R HA 0.661 4.997 4.340 -0.007 0.000 0.326 245 R C -1.171 175.231 176.300 0.171 0.000 0.986 245 R CA -0.428 55.841 56.100 0.280 0.000 0.847 245 R CB 1.038 31.453 30.300 0.192 0.000 1.111 245 R HN 0.710 nan 8.270 nan 0.000 0.452 246 L N 2.552 123.868 121.223 0.156 0.000 2.344 246 L HA 0.415 4.751 4.340 -0.007 0.000 0.272 246 L C 1.513 178.456 176.870 0.122 0.000 1.035 246 L CA -0.459 54.468 54.840 0.144 0.000 0.807 246 L CB 1.866 43.995 42.059 0.117 0.000 1.237 246 L HN 0.872 nan 8.230 nan 0.000 0.442 247 G N 1.397 110.278 108.800 0.136 0.000 2.408 247 G HA2 -0.020 3.936 3.960 -0.007 0.000 0.215 247 G HA3 -0.020 3.936 3.960 -0.007 0.000 0.215 247 G C 0.577 175.536 174.900 0.100 0.000 1.156 247 G CA 0.202 45.364 45.100 0.104 0.000 0.793 247 G HN 0.462 nan 8.290 nan 0.000 0.535 248 K N 1.143 121.628 120.400 0.141 0.000 2.164 248 K HA 0.320 4.636 4.320 -0.007 0.000 0.258 248 K C -0.553 176.112 176.600 0.108 0.000 0.951 248 K CA -0.388 55.980 56.287 0.136 0.000 0.844 248 K CB 1.972 34.591 32.500 0.199 0.000 1.099 248 K HN 0.164 nan 8.250 nan 0.000 0.435 249 E N 1.711 121.955 120.200 0.074 0.000 2.384 249 E HA 0.075 4.420 4.350 -0.007 0.000 0.266 249 E C -0.262 176.353 176.600 0.025 0.000 1.012 249 E CA -0.054 56.369 56.400 0.040 0.000 0.901 249 E CB 0.363 30.085 29.700 0.037 0.000 0.967 249 E HN 0.596 nan 8.360 nan 0.000 0.435 250 C N 0.363 119.635 119.300 -0.048 0.000 3.288 250 C HA 0.639 5.095 4.460 -0.007 0.000 0.318 250 C C 0.123 175.063 174.990 -0.083 0.000 1.356 250 C CA -1.111 57.846 59.018 -0.102 0.000 1.359 250 C CB 0.878 28.369 27.740 -0.414 0.000 1.688 250 C HN 0.762 nan 8.230 nan 0.000 0.467 251 S N -0.144 115.526 115.700 -0.050 0.000 2.693 251 S HA 0.460 4.926 4.470 -0.007 0.000 0.276 251 S C 0.309 174.904 174.600 -0.009 0.000 1.192 251 S CA -0.279 57.924 58.200 0.005 0.000 0.994 251 S CB 0.553 63.777 63.200 0.039 0.000 1.012 251 S HN 1.096 nan 8.310 nan 0.000 0.550 252 Y N 0.857 121.137 120.300 -0.033 0.000 2.242 252 Y HA -0.065 4.481 4.550 -0.007 0.000 0.291 252 Y C 1.610 177.536 175.900 0.043 0.000 1.137 252 Y CA 1.879 59.977 58.100 -0.003 0.000 1.181 252 Y CB -0.507 37.966 38.460 0.022 0.000 0.989 252 Y HN 0.693 nan 8.280 nan 0.000 0.527 253 D N -0.006 120.418 120.400 0.039 0.000 2.218 253 D HA -0.163 4.473 4.640 -0.007 0.000 0.204 253 D C 1.543 177.827 176.300 -0.027 0.000 0.976 253 D CA 1.397 55.404 54.000 0.011 0.000 0.853 253 D CB -0.211 40.631 40.800 0.069 0.000 0.939 253 D HN 0.465 nan 8.370 nan 0.000 0.481 254 D N 0.000 120.385 120.400 -0.025 0.000 2.183 254 D HA -0.030 4.605 4.640 -0.007 0.000 0.203 254 D C 2.272 178.610 176.300 0.063 0.000 0.969 254 D CA 0.270 54.298 54.000 0.047 0.000 0.842 254 D CB 0.066 40.928 40.800 0.103 0.000 0.957 254 D HN 0.299 nan 8.370 nan 0.000 0.484 255 I N 0.855 121.335 120.570 -0.150 0.000 2.286 255 I HA -0.217 3.949 4.170 -0.007 0.000 0.245 255 I C 2.209 178.186 176.117 -0.235 0.000 1.104 255 I CA 1.002 62.202 61.300 -0.166 0.000 1.397 255 I CB -0.017 37.781 38.000 -0.337 0.000 1.072 255 I HN -0.123 nan 8.210 nan 0.000 0.417 256 K N 1.012 121.257 120.400 -0.259 0.000 2.057 256 K HA -0.135 4.181 4.320 -0.007 0.000 0.207 256 K C 2.242 178.818 176.600 -0.041 0.000 1.049 256 K CA 1.576 57.835 56.287 -0.048 0.000 0.931 256 K CB -0.320 32.257 32.500 0.128 0.000 0.714 256 K HN 0.294 nan 8.250 nan 0.000 0.440 257 A N 1.332 124.121 122.820 -0.053 0.000 1.933 257 A HA -0.100 4.216 4.320 -0.007 0.000 0.218 257 A C 2.347 179.865 177.584 -0.109 0.000 1.175 257 A CA 1.792 53.780 52.037 -0.082 0.000 0.628 257 A CB -0.696 18.284 19.000 -0.033 0.000 0.814 257 A HN 0.333 nan 8.150 nan 0.000 0.444 258 A N -0.887 121.893 122.820 -0.067 0.000 1.898 258 A HA -0.077 4.239 4.320 -0.007 0.000 0.216 258 A C 2.168 179.663 177.584 -0.148 0.000 1.181 258 A CA 1.836 53.822 52.037 -0.086 0.000 0.620 258 A CB -0.444 18.546 19.000 -0.016 0.000 0.819 258 A HN 0.416 nan 8.150 nan 0.000 0.442 259 M N -0.411 119.051 119.600 -0.230 0.000 2.086 259 M HA -0.106 4.370 4.480 -0.007 0.000 0.261 259 M C 2.101 178.295 176.300 -0.177 0.000 1.067 259 M CA 1.866 57.007 55.300 -0.265 0.000 1.116 259 M CB -1.144 31.056 32.600 -0.666 0.000 1.348 259 M HN 0.522 nan 8.290 nan 0.000 0.407 260 K N 0.156 120.334 120.400 -0.371 0.000 2.026 260 K HA -0.109 4.206 4.320 -0.007 0.000 0.208 260 K C 2.006 178.443 176.600 -0.273 0.000 1.048 260 K CA 1.622 57.560 56.287 -0.582 0.000 0.929 260 K CB -0.079 31.925 32.500 -0.826 0.000 0.713 260 K HN 0.234 nan 8.250 nan 0.000 0.439 261 A N 0.956 123.657 122.820 -0.198 0.000 1.908 261 A HA -0.156 4.160 4.320 -0.007 0.000 0.218 261 A C 2.311 179.838 177.584 -0.094 0.000 1.181 261 A CA 2.069 54.030 52.037 -0.126 0.000 0.627 261 A CB -0.892 18.044 19.000 -0.107 0.000 0.818 261 A HN 0.492 nan 8.150 nan 0.000 0.445 262 A N 0.093 122.858 122.820 -0.092 0.000 1.969 262 A HA -0.047 4.269 4.320 -0.007 0.000 0.218 262 A C 2.442 180.007 177.584 -0.033 0.000 1.169 262 A CA 2.164 54.166 52.037 -0.059 0.000 0.635 262 A CB -0.800 18.166 19.000 -0.057 0.000 0.810 262 A HN 1.017 nan 8.150 nan 0.000 0.445 263 S N -0.345 115.338 115.700 -0.027 0.000 2.461 263 S HA -0.053 4.413 4.470 -0.007 0.000 0.228 263 S C 1.360 175.963 174.600 0.005 0.000 1.005 263 S CA 1.036 59.247 58.200 0.017 0.000 0.942 263 S CB -0.295 62.950 63.200 0.075 0.000 0.776 263 S HN 0.665 nan 8.310 nan 0.000 0.514 264 E N 0.924 121.107 120.200 -0.029 0.000 2.481 264 E HA 0.209 4.554 4.350 -0.007 0.000 0.195 264 E C 1.371 177.960 176.600 -0.019 0.000 1.047 264 E CA 0.444 56.830 56.400 -0.024 0.000 0.867 264 E CB 0.169 29.842 29.700 -0.045 0.000 0.858 264 E HN 0.707 nan 8.360 nan 0.000 0.513 265 G N 1.168 109.955 108.800 -0.021 0.000 2.710 265 G HA2 0.024 3.980 3.960 -0.007 0.000 0.198 265 G HA3 0.024 3.980 3.960 -0.007 0.000 0.198 265 G C -1.563 173.330 174.900 -0.012 0.000 1.797 265 G CA -0.248 44.841 45.100 -0.018 0.000 0.759 265 G HN -0.047 nan 8.290 nan 0.000 0.808 266 P HA 0.042 nan 4.420 nan 0.000 0.222 266 P C 1.049 178.346 177.300 -0.006 0.000 1.147 266 P CA 0.984 64.076 63.100 -0.012 0.000 0.790 266 P CB 0.265 31.955 31.700 -0.017 0.000 0.780 267 L N -0.927 120.294 121.223 -0.004 0.000 2.910 267 L HA 0.241 4.577 4.340 -0.007 0.000 0.252 267 L C 0.985 177.867 176.870 0.019 0.000 1.195 267 L CA -0.545 54.299 54.840 0.007 0.000 1.003 267 L CB -0.260 41.804 42.059 0.010 0.000 1.328 267 L HN -0.070 nan 8.230 nan 0.000 0.540 268 Q N 1.033 120.843 119.800 0.015 0.000 2.308 268 Q HA 0.108 4.443 4.340 -0.007 0.000 0.313 268 Q C 1.351 177.370 176.000 0.031 0.000 1.075 268 Q CA 1.587 57.405 55.803 0.025 0.000 0.995 268 Q CB 0.436 29.183 28.738 0.015 0.000 1.107 268 Q HN 0.396 nan 8.270 nan 0.000 0.380 269 G N 1.993 110.821 108.800 0.047 0.000 2.267 269 G HA2 -0.309 3.646 3.960 -0.007 0.000 0.257 269 G HA3 -0.309 3.646 3.960 -0.007 0.000 0.257 269 G C 0.535 175.466 174.900 0.052 0.000 0.998 269 G CA 0.358 45.488 45.100 0.050 0.000 0.620 269 G HN 0.611 nan 8.290 nan 0.000 0.529 270 V N -0.153 119.788 119.914 0.046 0.000 2.521 270 V HA 0.462 4.578 4.120 -0.007 0.000 0.239 270 V C 1.052 177.186 176.094 0.067 0.000 1.053 270 V CA 1.438 63.765 62.300 0.045 0.000 1.073 270 V CB 0.246 32.083 31.823 0.025 0.000 0.746 270 V HN 0.397 nan 8.190 nan 0.000 0.476 271 L N 0.922 122.188 121.223 0.071 0.000 2.296 271 L HA 0.787 5.123 4.340 -0.007 0.000 0.286 271 L C 0.180 177.130 176.870 0.132 0.000 1.023 271 L CA 0.196 55.095 54.840 0.098 0.000 0.812 271 L CB 0.734 42.842 42.059 0.081 0.000 1.223 271 L HN 0.131 nan 8.230 nan 0.000 0.421 272 G N 3.147 112.053 108.800 0.177 0.000 2.667 272 G HA2 0.505 4.461 3.960 -0.007 0.000 0.310 272 G HA3 0.505 4.461 3.960 -0.007 0.000 0.310 272 G C -2.120 172.977 174.900 0.328 0.000 1.259 272 G CA -0.384 44.849 45.100 0.222 0.000 1.019 272 G HN 0.603 nan 8.290 nan 0.000 0.496 273 Y N -0.747 119.669 120.300 0.193 0.000 2.479 273 Y HA 0.624 5.171 4.550 -0.005 0.000 0.338 273 Y C -0.593 175.447 175.900 0.234 0.000 1.055 273 Y CA -0.712 57.540 58.100 0.252 0.000 1.023 273 Y CB 2.342 40.916 38.460 0.189 0.000 1.287 273 Y HN 0.795 nan 8.280 nan 0.000 0.447 274 T N 3.624 118.110 114.554 -0.114 0.000 2.883 274 T HA 0.406 4.752 4.350 -0.007 0.000 0.301 274 T C -0.557 174.023 174.700 -0.199 0.000 1.158 274 T CA -0.421 61.673 62.100 -0.009 0.000 1.007 274 T CB 1.742 70.688 68.868 0.130 0.000 1.186 274 T HN 0.857 nan 8.240 nan 0.000 0.499 275 E N 1.049 121.238 120.200 -0.018 0.000 2.630 275 E HA 0.182 4.528 4.350 -0.007 0.000 0.218 275 E C -0.671 175.953 176.600 0.040 0.000 0.977 275 E CA -0.375 56.035 56.400 0.017 0.000 1.038 275 E CB 0.556 30.321 29.700 0.108 0.000 1.051 275 E HN 0.536 nan 8.360 nan 0.000 0.487 276 D N 1.159 121.582 120.400 0.039 0.000 2.358 276 D HA 0.029 4.665 4.640 -0.007 0.000 0.244 276 D C 0.002 176.316 176.300 0.023 0.000 1.163 276 D CA 0.089 54.103 54.000 0.023 0.000 0.945 276 D CB 0.703 41.502 40.800 -0.001 0.000 1.152 276 D HN -0.075 nan 8.370 nan 0.000 0.451 277 D N 1.136 121.539 120.400 0.006 0.000 2.767 277 D HA 0.050 4.686 4.640 -0.007 0.000 0.231 277 D C 0.253 176.545 176.300 -0.014 0.000 1.105 277 D CA 0.000 54.007 54.000 0.010 0.000 1.024 277 D CB -0.081 40.719 40.800 -0.000 0.000 1.123 277 D HN 0.114 nan 8.370 nan 0.000 0.470 278 V N -1.033 118.876 119.914 -0.009 0.000 3.083 278 V HA 0.565 4.681 4.120 -0.007 0.000 0.306 278 V C 0.575 176.605 176.094 -0.107 0.000 1.077 278 V CA -0.628 61.599 62.300 -0.121 0.000 1.073 278 V CB 1.468 33.194 31.823 -0.161 0.000 1.081 278 V HN 0.079 nan 8.190 nan 0.000 0.474 279 V N -0.306 119.437 119.914 -0.285 0.000 3.167 279 V HA 0.640 4.756 4.120 -0.007 0.000 0.310 279 V C 1.215 176.984 176.094 -0.542 0.000 1.207 279 V CA 0.048 62.200 62.300 -0.247 0.000 1.059 279 V CB 0.896 32.660 31.823 -0.099 0.000 1.079 279 V HN 1.241 nan 8.190 nan 0.000 0.446 280 S N -0.913 114.552 115.700 -0.392 0.000 2.399 280 S HA -0.178 4.287 4.470 -0.007 0.000 0.231 280 S C 1.657 176.135 174.600 -0.203 0.000 1.022 280 S CA 1.758 59.761 58.200 -0.328 0.000 0.983 280 S CB -1.133 62.112 63.200 0.074 0.000 0.803 280 S HN 0.906 nan 8.310 nan 0.000 0.480 281 C N 2.291 121.478 119.300 -0.188 0.000 2.422 281 C HA -0.017 4.439 4.460 -0.007 0.000 0.286 281 C C 2.128 176.952 174.990 -0.277 0.000 1.412 281 C CA 0.572 59.483 59.018 -0.179 0.000 1.786 281 C CB -1.459 26.193 27.740 -0.147 0.000 1.835 281 C HN 0.564 nan 8.230 nan 0.000 0.533 282 D N 0.099 120.221 120.400 -0.464 0.000 2.350 282 D HA -0.050 4.586 4.640 -0.007 0.000 0.216 282 D C 1.022 176.797 176.300 -0.875 0.000 0.968 282 D CA 1.082 54.663 54.000 -0.697 0.000 0.894 282 D CB -0.168 40.080 40.800 -0.920 0.000 0.909 282 D HN 0.489 nan 8.370 nan 0.000 0.520 283 F N 0.213 120.013 119.950 -0.250 0.000 2.654 283 F HA 0.147 4.667 4.527 -0.011 0.000 0.303 283 F C 0.725 176.462 175.800 -0.104 0.000 1.099 283 F CA -0.290 57.615 58.000 -0.158 0.000 1.270 283 F CB -0.060 38.853 39.000 -0.145 0.000 1.024 283 F HN -0.374 nan 8.300 nan 0.000 0.548 284 T N 0.328 114.857 114.554 -0.041 0.000 2.853 284 T HA 0.388 4.733 4.350 -0.007 0.000 0.298 284 T C 1.290 175.911 174.700 -0.132 0.000 0.978 284 T CA 0.775 62.850 62.100 -0.041 0.000 1.152 284 T CB 0.756 69.575 68.868 -0.083 0.000 0.914 284 T HN 0.588 nan 8.240 nan 0.000 0.539 285 G N 2.860 111.493 108.800 -0.278 0.000 2.199 285 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.254 285 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.254 285 G C 0.020 174.775 174.900 -0.241 0.000 0.982 285 G CA -0.057 44.618 45.100 -0.708 0.000 0.632 285 G HN 0.783 nan 8.290 nan 0.000 0.529 286 D N 0.606 121.029 120.400 0.038 0.000 2.425 286 D HA 0.142 4.778 4.640 -0.007 0.000 0.247 286 D C 1.298 177.781 176.300 0.304 0.000 1.147 286 D CA -0.216 53.898 54.000 0.190 0.000 0.879 286 D CB 0.227 41.203 40.800 0.294 0.000 1.179 286 D HN 0.223 nan 8.370 nan 0.000 0.456 287 N N 2.879 121.742 118.700 0.271 0.000 2.459 287 N HA -0.060 4.676 4.740 -0.007 0.000 0.181 287 N C 0.214 175.825 175.510 0.169 0.000 1.046 287 N CA 0.459 53.652 53.050 0.238 0.000 0.904 287 N CB 0.404 38.990 38.487 0.164 0.000 0.964 287 N HN 0.296 nan 8.380 nan 0.000 0.444 288 R N 0.031 120.635 120.500 0.173 0.000 2.560 288 R HA 0.225 4.561 4.340 -0.007 0.000 0.270 288 R C 1.419 177.807 176.300 0.147 0.000 1.074 288 R CA -0.194 55.989 56.100 0.139 0.000 1.140 288 R CB 0.582 30.966 30.300 0.141 0.000 1.073 288 R HN -0.099 nan 8.270 nan 0.000 0.527 289 S N -0.400 115.366 115.700 0.111 0.000 2.453 289 S HA -0.034 4.432 4.470 -0.007 0.000 0.231 289 S C 0.418 175.076 174.600 0.097 0.000 1.005 289 S CA 0.754 59.018 58.200 0.107 0.000 0.949 289 S CB 0.141 63.377 63.200 0.059 0.000 0.774 289 S HN 0.542 nan 8.310 nan 0.000 0.510 290 S N 0.106 115.864 115.700 0.096 0.000 2.592 290 S HA 0.557 5.022 4.470 -0.007 0.000 0.275 290 S C -1.903 172.761 174.600 0.106 0.000 1.169 290 S CA -0.719 57.529 58.200 0.079 0.000 0.958 290 S CB 0.425 63.649 63.200 0.040 0.000 1.095 290 S HN 0.073 nan 8.310 nan 0.000 0.471 291 I N 5.173 125.791 120.570 0.080 0.000 2.420 291 I HA 0.401 4.566 4.170 -0.007 0.000 0.282 291 I C -0.343 175.854 176.117 0.134 0.000 1.019 291 I CA -0.379 60.981 61.300 0.100 0.000 1.130 291 I CB 1.087 39.064 38.000 -0.039 0.000 1.262 291 I HN 0.666 nan 8.210 nan 0.000 0.454 292 F N 5.914 125.895 119.950 0.052 0.000 2.578 292 F HA 0.144 4.668 4.527 -0.005 0.000 0.381 292 F C 0.649 176.431 175.800 -0.030 0.000 1.069 292 F CA 0.181 58.188 58.000 0.012 0.000 1.231 292 F CB 0.339 39.370 39.000 0.051 0.000 1.086 292 F HN 0.457 nan 8.300 nan 0.000 0.564 293 D N 5.670 125.718 120.400 -0.587 0.000 2.396 293 D HA 0.293 4.929 4.640 -0.007 0.000 0.225 293 D C 0.641 176.496 176.300 -0.741 0.000 1.121 293 D CA 0.173 53.941 54.000 -0.387 0.000 0.853 293 D CB 1.552 42.299 40.800 -0.089 0.000 1.043 293 D HN 0.727 nan 8.370 nan 0.000 0.500 294 A N 4.699 127.205 122.820 -0.523 0.000 1.898 294 A HA -0.122 4.193 4.320 -0.007 0.000 0.216 294 A C 1.849 179.445 177.584 0.020 0.000 1.181 294 A CA 1.071 52.986 52.037 -0.202 0.000 0.620 294 A CB -0.061 18.933 19.000 -0.009 0.000 0.819 294 A HN 0.547 nan 8.150 nan 0.000 0.442 295 K N -0.539 119.848 120.400 -0.020 0.000 2.459 295 K HA 0.207 4.522 4.320 -0.007 0.000 0.193 295 K C 1.577 178.152 176.600 -0.042 0.000 1.030 295 K CA 0.563 56.858 56.287 0.013 0.000 1.026 295 K CB 0.007 32.520 32.500 0.022 0.000 0.809 295 K HN 0.433 nan 8.250 nan 0.000 0.504 296 A N 1.022 123.793 122.820 -0.083 0.000 2.220 296 A HA 0.193 4.509 4.320 -0.007 0.000 0.211 296 A C 1.106 178.596 177.584 -0.156 0.000 1.176 296 A CA 0.107 52.084 52.037 -0.101 0.000 0.834 296 A CB 0.151 19.098 19.000 -0.090 0.000 0.868 296 A HN 0.252 nan 8.150 nan 0.000 0.488 297 G N 0.095 108.800 108.800 -0.159 0.000 2.537 297 G HA2 0.523 4.479 3.960 -0.007 0.000 0.273 297 G HA3 0.523 4.479 3.960 -0.007 0.000 0.273 297 G C -0.201 174.440 174.900 -0.432 0.000 1.189 297 G CA -0.193 44.805 45.100 -0.169 0.000 0.881 297 G HN 0.685 nan 8.290 nan 0.000 0.535 298 I N -2.218 118.131 120.570 -0.369 0.000 2.769 298 I HA 0.626 4.792 4.170 -0.007 0.000 0.298 298 I C -0.991 174.958 176.117 -0.279 0.000 1.128 298 I CA -1.245 59.820 61.300 -0.391 0.000 1.031 298 I CB 2.536 40.399 38.000 -0.228 0.000 1.235 298 I HN 0.431 nan 8.210 nan 0.000 0.423 299 Q N 2.782 122.446 119.800 -0.227 0.000 2.331 299 Q HA 0.424 4.759 4.340 -0.007 0.000 0.267 299 Q C -0.484 175.492 176.000 -0.040 0.000 1.006 299 Q CA -0.680 55.086 55.803 -0.062 0.000 0.818 299 Q CB 2.274 31.035 28.738 0.039 0.000 1.276 299 Q HN 0.813 nan 8.270 nan 0.000 0.450 300 L N 3.057 124.283 121.223 0.004 0.000 2.145 300 L HA 0.353 4.689 4.340 -0.007 0.000 0.201 300 L C 0.134 177.052 176.870 0.080 0.000 1.075 300 L CA 1.513 56.386 54.840 0.055 0.000 0.773 300 L CB 0.112 42.263 42.059 0.153 0.000 0.936 300 L HN 0.724 nan 8.230 nan 0.000 0.451 301 S N -2.487 113.285 115.700 0.120 0.000 2.732 301 S HA 0.352 4.817 4.470 -0.007 0.000 0.293 301 S C 0.531 175.179 174.600 0.081 0.000 1.159 301 S CA -0.681 57.574 58.200 0.092 0.000 0.847 301 S CB 1.207 64.465 63.200 0.097 0.000 1.169 301 S HN 0.125 nan 8.310 nan 0.000 0.501 302 K N 0.395 120.827 120.400 0.054 0.000 2.360 302 K HA -0.029 4.287 4.320 -0.007 0.000 0.201 302 K C 1.031 177.650 176.600 0.031 0.000 1.046 302 K CA 1.640 57.946 56.287 0.031 0.000 0.940 302 K CB -0.403 32.112 32.500 0.025 0.000 0.748 302 K HN 0.835 nan 8.250 nan 0.000 0.465 303 T N -2.756 111.840 114.554 0.071 0.000 3.170 303 T HA 0.212 4.558 4.350 -0.007 0.000 0.288 303 T C -0.433 174.387 174.700 0.201 0.000 0.992 303 T CA -0.586 61.568 62.100 0.090 0.000 0.909 303 T CB 0.040 68.948 68.868 0.068 0.000 1.133 303 T HN -0.071 nan 8.240 nan 0.000 0.530 304 F N 1.503 121.453 119.950 -0.000 0.000 2.562 304 F HA 0.767 5.291 4.527 -0.006 0.000 0.319 304 F C -1.285 174.521 175.800 0.011 0.000 1.154 304 F CA -1.827 56.177 58.000 0.007 0.000 0.931 304 F CB 1.908 40.911 39.000 0.005 0.000 1.198 304 F HN 0.033 nan 8.300 nan 0.000 0.444 305 V N 5.632 125.441 119.914 -0.175 0.000 3.242 305 V HA 0.546 4.661 4.120 -0.007 0.000 0.298 305 V C -1.898 174.066 176.094 -0.218 0.000 1.352 305 V CA -0.809 61.400 62.300 -0.151 0.000 1.052 305 V CB 2.524 34.360 31.823 0.023 0.000 1.101 305 V HN 0.761 nan 8.190 nan 0.000 0.446 306 K N 3.074 123.387 120.400 -0.145 0.000 2.376 306 K HA 0.803 5.119 4.320 -0.007 0.000 0.257 306 K C -2.013 174.576 176.600 -0.019 0.000 0.939 306 K CA -0.465 55.745 56.287 -0.127 0.000 0.809 306 K CB 2.009 34.404 32.500 -0.174 0.000 1.121 306 K HN 0.548 nan 8.250 nan 0.000 0.425 307 V N 4.365 124.284 119.914 0.009 0.000 2.604 307 V HA 0.432 4.548 4.120 -0.007 0.000 0.305 307 V C -0.841 175.216 176.094 -0.062 0.000 1.043 307 V CA -0.832 61.510 62.300 0.069 0.000 0.888 307 V CB 2.060 34.007 31.823 0.208 0.000 0.995 307 V HN 0.551 nan 8.190 nan 0.000 0.429 308 V N 3.652 123.452 119.914 -0.190 0.000 2.409 308 V HA 0.613 4.729 4.120 -0.007 0.000 0.291 308 V C -0.133 175.746 176.094 -0.358 0.000 1.020 308 V CA -0.216 61.897 62.300 -0.311 0.000 0.848 308 V CB 1.842 33.440 31.823 -0.375 0.000 0.990 308 V HN 0.833 nan 8.190 nan 0.000 0.430 309 S N 4.349 119.866 115.700 -0.304 0.000 2.594 309 S HA 0.639 5.105 4.470 -0.007 0.000 0.296 309 S C -1.194 173.275 174.600 -0.218 0.000 1.124 309 S CA -0.575 57.513 58.200 -0.186 0.000 1.011 309 S CB 0.744 63.932 63.200 -0.018 0.000 1.016 309 S HN 0.548 nan 8.310 nan 0.000 0.485 310 W N 3.999 125.184 121.300 -0.192 0.000 2.283 310 W HA 0.602 5.254 4.660 -0.015 0.000 0.341 310 W C -0.401 176.094 176.519 -0.039 0.000 1.206 310 W CA -0.214 56.973 57.345 -0.263 0.000 1.294 310 W CB 0.720 29.635 29.460 -0.908 0.000 1.154 310 W HN 0.667 nan 8.180 nan 0.000 0.613 311 Y N -0.925 119.411 120.300 0.060 0.000 2.558 311 Y HA 0.277 4.827 4.550 0.000 0.000 0.333 311 Y C -1.311 174.652 175.900 0.105 0.000 1.125 311 Y CA -2.567 55.566 58.100 0.055 0.000 1.039 311 Y CB 0.569 39.061 38.460 0.053 0.000 1.331 311 Y HN 0.334 nan 8.280 nan 0.000 0.456 312 D N 3.067 123.594 120.400 0.213 0.000 2.428 312 D HA 0.100 4.736 4.640 -0.007 0.000 0.221 312 D C 0.500 176.906 176.300 0.177 0.000 1.123 312 D CA -0.133 53.957 54.000 0.150 0.000 0.869 312 D CB 0.640 41.585 40.800 0.243 0.000 1.032 312 D HN 0.810 nan 8.370 nan 0.000 0.506 313 N N 3.524 122.222 118.700 -0.003 0.000 2.205 313 N HA -0.207 4.529 4.740 -0.007 0.000 0.186 313 N C 0.828 176.445 175.510 0.178 0.000 1.015 313 N CA 1.085 54.197 53.050 0.104 0.000 0.862 313 N CB 0.039 38.458 38.487 -0.113 0.000 0.986 313 N HN 0.551 nan 8.380 nan 0.000 0.429 314 E N -0.689 119.633 120.200 0.205 0.000 2.102 314 E HA 0.043 4.389 4.350 -0.007 0.000 0.190 314 E C 1.270 178.039 176.600 0.281 0.000 0.971 314 E CA 0.408 56.954 56.400 0.243 0.000 0.821 314 E CB -0.078 29.806 29.700 0.306 0.000 0.777 314 E HN 0.204 nan 8.360 nan 0.000 0.460 315 F N 0.876 120.886 119.950 0.100 0.000 2.164 315 F HA 0.127 4.650 4.527 -0.005 0.000 0.287 315 F C 2.301 178.144 175.800 0.070 0.000 1.086 315 F CA 1.481 59.481 58.000 -0.001 0.000 1.249 315 F CB -0.620 38.315 39.000 -0.108 0.000 1.059 315 F HN -0.004 nan 8.300 nan 0.000 0.490 316 G N -1.096 107.889 108.800 0.309 0.000 2.469 316 G HA2 -0.385 3.571 3.960 -0.007 0.000 0.219 316 G HA3 -0.385 3.571 3.960 -0.007 0.000 0.219 316 G C 1.613 176.595 174.900 0.136 0.000 1.150 316 G CA 1.240 46.461 45.100 0.201 0.000 0.763 316 G HN 0.475 nan 8.290 nan 0.000 0.561 317 Y N 1.790 122.138 120.300 0.080 0.000 2.181 317 Y HA -0.124 4.423 4.550 -0.005 0.000 0.288 317 Y C 3.140 179.034 175.900 -0.011 0.000 1.146 317 Y CA 1.851 59.981 58.100 0.051 0.000 1.164 317 Y CB -0.165 38.349 38.460 0.090 0.000 0.982 317 Y HN 0.230 nan 8.280 nan 0.000 0.515 318 S N -0.293 115.431 115.700 0.039 0.000 2.383 318 S HA -0.234 4.231 4.470 -0.007 0.000 0.227 318 S C 1.848 176.325 174.600 -0.204 0.000 1.026 318 S CA 1.392 59.532 58.200 -0.099 0.000 0.981 318 S CB -0.288 62.829 63.200 -0.139 0.000 0.818 318 S HN 0.482 nan 8.310 nan 0.000 0.472 319 Q N 0.760 120.420 119.800 -0.232 0.000 2.124 319 Q HA 0.036 4.372 4.340 -0.007 0.000 0.202 319 Q C 2.212 178.118 176.000 -0.158 0.000 0.977 319 Q CA 1.080 56.768 55.803 -0.192 0.000 0.850 319 Q CB 0.022 28.661 28.738 -0.165 0.000 0.901 319 Q HN 0.147 nan 8.270 nan 0.000 0.429 320 R N -0.583 119.810 120.500 -0.178 0.000 2.120 320 R HA -0.054 4.282 4.340 -0.007 0.000 0.234 320 R C 2.136 178.287 176.300 -0.248 0.000 1.123 320 R CA 0.790 56.773 56.100 -0.196 0.000 0.975 320 R CB -0.949 29.217 30.300 -0.222 0.000 0.866 320 R HN 0.207 nan 8.270 nan 0.000 0.446 321 V N 1.519 121.242 119.914 -0.318 0.000 2.392 321 V HA -0.229 3.886 4.120 -0.007 0.000 0.249 321 V C 2.341 178.336 176.094 -0.165 0.000 1.059 321 V CA 1.357 63.504 62.300 -0.254 0.000 1.051 321 V CB -0.391 31.299 31.823 -0.221 0.000 0.658 321 V HN 0.105 nan 8.190 nan 0.000 0.455 322 I N 0.103 120.584 120.570 -0.147 0.000 2.163 322 I HA -0.160 4.006 4.170 -0.007 0.000 0.240 322 I C 2.330 178.377 176.117 -0.117 0.000 1.081 322 I CA 1.512 62.741 61.300 -0.119 0.000 1.353 322 I CB -1.409 36.529 38.000 -0.104 0.000 1.054 322 I HN 0.328 nan 8.210 nan 0.000 0.407 323 D N 0.711 121.044 120.400 -0.111 0.000 2.116 323 D HA -0.211 4.425 4.640 -0.007 0.000 0.193 323 D C 2.184 178.425 176.300 -0.099 0.000 0.998 323 D CA 1.084 55.029 54.000 -0.092 0.000 0.836 323 D CB -0.440 40.310 40.800 -0.084 0.000 0.951 323 D HN 0.194 nan 8.370 nan 0.000 0.449 324 L N 0.730 121.873 121.223 -0.134 0.000 2.046 324 L HA -0.113 4.223 4.340 -0.007 0.000 0.208 324 L C 2.142 178.911 176.870 -0.170 0.000 1.077 324 L CA 1.325 56.066 54.840 -0.166 0.000 0.747 324 L CB -0.493 41.458 42.059 -0.181 0.000 0.896 324 L HN 0.008 nan 8.230 nan 0.000 0.432 325 I N -0.584 119.893 120.570 -0.156 0.000 2.142 325 I HA -0.328 3.837 4.170 -0.007 0.000 0.240 325 I C 2.494 178.475 176.117 -0.226 0.000 1.078 325 I CA 1.500 62.690 61.300 -0.184 0.000 1.343 325 I CB -0.376 37.518 38.000 -0.178 0.000 1.046 325 I HN 0.247 nan 8.210 nan 0.000 0.405 326 K N -0.352 119.947 120.400 -0.168 0.000 2.044 326 K HA -0.302 4.014 4.320 -0.007 0.000 0.210 326 K C 2.182 178.717 176.600 -0.108 0.000 1.049 326 K CA 2.150 58.351 56.287 -0.143 0.000 0.927 326 K CB -0.523 31.922 32.500 -0.090 0.000 0.713 326 K HN 0.377 nan 8.250 nan 0.000 0.443 327 H N 0.809 119.788 119.070 -0.152 0.000 2.290 327 H HA -0.064 4.488 4.556 -0.007 0.000 0.298 327 H C 2.101 177.352 175.328 -0.127 0.000 1.087 327 H CA 2.139 58.112 56.048 -0.125 0.000 1.291 327 H CB -0.066 29.613 29.762 -0.137 0.000 1.369 327 H HN 0.063 nan 8.280 nan 0.000 0.492 328 M N 0.033 119.509 119.600 -0.207 0.000 2.082 328 M HA -0.270 4.205 4.480 -0.007 0.000 0.258 328 M C 2.489 178.771 176.300 -0.030 0.000 1.069 328 M CA 2.071 57.248 55.300 -0.204 0.000 1.102 328 M CB -0.273 32.200 32.600 -0.212 0.000 1.336 328 M HN 0.463 nan 8.290 nan 0.000 0.404 329 Q N -0.023 119.691 119.800 -0.144 0.000 2.020 329 Q HA -0.209 4.127 4.340 -0.007 0.000 0.202 329 Q C 2.109 178.054 176.000 -0.091 0.000 0.982 329 Q CA 1.521 57.238 55.803 -0.144 0.000 0.838 329 Q CB -0.244 28.295 28.738 -0.331 0.000 0.899 329 Q HN 0.419 nan 8.270 nan 0.000 0.423 330 K N 0.266 120.585 120.400 -0.134 0.000 2.211 330 K HA -0.148 4.168 4.320 -0.007 0.000 0.204 330 K C 1.818 178.345 176.600 -0.121 0.000 1.047 330 K CA 0.881 57.098 56.287 -0.117 0.000 0.935 330 K CB 0.130 32.556 32.500 -0.123 0.000 0.728 330 K HN 0.034 nan 8.250 nan 0.000 0.452 331 V N 1.357 121.174 119.914 -0.163 0.000 2.446 331 V HA -0.156 3.960 4.120 -0.007 0.000 0.244 331 V C 1.133 177.215 176.094 -0.019 0.000 1.039 331 V CA 1.799 64.034 62.300 -0.107 0.000 1.045 331 V CB -0.186 31.556 31.823 -0.134 0.000 0.681 331 V HN 0.320 nan 8.190 nan 0.000 0.459 332 D N -0.187 120.235 120.400 0.037 0.000 2.347 332 D HA -0.006 4.630 4.640 -0.007 0.000 0.215 332 D C 1.010 177.332 176.300 0.036 0.000 0.976 332 D CA 0.649 54.686 54.000 0.062 0.000 0.884 332 D CB 0.123 41.012 40.800 0.150 0.000 0.915 332 D HN 0.344 nan 8.370 nan 0.000 0.526 333 S N 0.048 115.754 115.700 0.010 0.000 2.272 333 S HA 0.638 5.103 4.470 -0.007 0.000 0.207 333 S C -0.108 174.482 174.600 -0.016 0.000 1.336 333 S CA -0.611 57.589 58.200 0.000 0.000 1.259 333 S CB 1.034 64.231 63.200 -0.005 0.000 1.130 333 S HN 0.255 nan 8.310 nan 0.000 0.444 334 A N 0.000 122.811 122.820 -0.016 0.000 2.254 334 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 334 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 334 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486