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 1crw_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 0.000 174.553 174.600 -0.079 0.000 1.055 1 S CA 0.000 58.133 58.200 -0.111 0.000 1.107 1 S CB 0.000 63.103 63.200 -0.162 0.000 0.593 2 K N 1.201 121.594 120.400 -0.011 0.000 3.148 2 K HA -0.166 4.151 4.320 -0.005 0.000 0.267 2 K C -0.640 175.993 176.600 0.055 0.000 0.996 2 K CA 0.625 56.938 56.287 0.044 0.000 0.737 2 K CB -1.653 30.900 32.500 0.088 0.000 1.308 2 K HN 0.584 nan 8.250 nan 0.000 0.470 3 I N 0.566 121.142 120.570 0.009 0.000 2.428 3 I HA 0.226 4.392 4.170 -0.005 0.000 0.289 3 I C 1.170 177.278 176.117 -0.014 0.000 1.019 3 I CA -0.193 61.099 61.300 -0.013 0.000 1.351 3 I CB 1.444 39.420 38.000 -0.041 0.000 1.412 3 I HN 0.219 nan 8.210 nan 0.000 0.513 4 G N 6.663 115.394 108.800 -0.114 0.000 2.416 4 G HA2 0.760 4.716 3.960 -0.005 0.000 0.329 4 G HA3 0.760 4.716 3.960 -0.005 0.000 0.329 4 G C -0.854 173.959 174.900 -0.145 0.000 1.173 4 G CA -0.507 44.526 45.100 -0.111 0.000 0.929 4 G HN 0.479 nan 8.290 nan 0.000 0.475 5 I N 1.433 122.067 120.570 0.107 0.000 2.406 5 I HA 0.245 4.412 4.170 -0.005 0.000 0.290 5 I C -0.725 175.586 176.117 0.324 0.000 0.999 5 I CA -0.976 60.401 61.300 0.129 0.000 1.124 5 I CB 2.299 40.400 38.000 0.168 0.000 1.289 5 I HN 0.328 nan 8.210 nan 0.000 0.441 6 N N 4.593 123.459 118.700 0.278 0.000 2.469 6 N HA 0.672 5.409 4.740 -0.005 0.000 0.253 6 N C -0.477 175.225 175.510 0.321 0.000 0.970 6 N CA 0.137 53.439 53.050 0.421 0.000 0.940 6 N CB 1.376 40.167 38.487 0.507 0.000 1.128 6 N HN 0.894 nan 8.380 nan 0.000 0.503 7 G N 2.362 111.357 108.800 0.325 0.000 3.226 7 G HA2 -0.096 3.861 3.960 -0.005 0.000 0.685 7 G HA3 -0.096 3.861 3.960 -0.005 0.000 0.685 7 G C -0.982 174.132 174.900 0.356 0.000 1.207 7 G CA -0.819 44.460 45.100 0.298 0.000 0.877 7 G HN 0.425 nan 8.290 nan 0.000 0.585 8 F N 3.179 123.213 119.950 0.140 0.000 2.855 8 F HA 0.524 5.049 4.527 -0.003 0.000 0.317 8 F C 1.291 177.152 175.800 0.101 0.000 1.169 8 F CA -0.013 58.054 58.000 0.112 0.000 1.299 8 F CB 0.206 39.259 39.000 0.087 0.000 0.962 8 F HN 0.782 nan 8.300 nan 0.000 0.506 9 G N 0.296 109.159 108.800 0.106 0.000 2.489 9 G HA2 0.073 4.029 3.960 -0.005 0.000 0.271 9 G HA3 0.073 4.029 3.960 -0.005 0.000 0.271 9 G C 0.998 175.868 174.900 -0.049 0.000 1.427 9 G CA -0.422 44.699 45.100 0.035 0.000 1.057 9 G HN 0.278 nan 8.290 nan 0.000 0.532 10 R N -1.342 119.153 120.500 -0.009 0.000 2.105 10 R HA -0.019 4.318 4.340 -0.005 0.000 0.239 10 R C 2.483 178.797 176.300 0.024 0.000 1.135 10 R CA 1.332 57.430 56.100 -0.003 0.000 0.967 10 R CB -0.302 30.021 30.300 0.038 0.000 0.861 10 R HN 0.576 nan 8.270 nan 0.000 0.442 11 I N -1.081 119.525 120.570 0.060 0.000 2.333 11 I HA -0.067 4.099 4.170 -0.005 0.000 0.246 11 I C 2.360 178.515 176.117 0.064 0.000 1.106 11 I CA 1.100 62.459 61.300 0.098 0.000 1.411 11 I CB -0.591 37.499 38.000 0.151 0.000 1.082 11 I HN 0.364 nan 8.210 nan 0.000 0.420 12 G N 0.868 109.701 108.800 0.056 0.000 2.446 12 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.217 12 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.217 12 G C 1.783 176.689 174.900 0.011 0.000 1.168 12 G CA 0.832 45.980 45.100 0.079 0.000 0.771 12 G HN 0.253 nan 8.290 nan 0.000 0.551 13 R N -0.254 120.122 120.500 -0.207 0.000 2.096 13 R HA 0.125 4.462 4.340 -0.005 0.000 0.235 13 R C 2.444 178.726 176.300 -0.031 0.000 1.127 13 R CA 0.914 56.808 56.100 -0.344 0.000 0.968 13 R CB -0.263 29.631 30.300 -0.677 0.000 0.861 13 R HN 0.403 nan 8.270 nan 0.000 0.440 14 L N -0.425 120.790 121.223 -0.015 0.000 2.341 14 L HA -0.017 4.320 4.340 -0.005 0.000 0.214 14 L C 2.086 178.954 176.870 -0.003 0.000 1.115 14 L CA 0.087 54.939 54.840 0.020 0.000 0.820 14 L CB 0.118 42.209 42.059 0.054 0.000 0.944 14 L HN 0.053 nan 8.230 nan 0.000 0.452 15 V N 0.181 120.103 119.914 0.013 0.000 2.427 15 V HA -0.287 3.829 4.120 -0.005 0.000 0.248 15 V C 2.306 178.416 176.094 0.027 0.000 1.051 15 V CA 1.554 63.849 62.300 -0.009 0.000 1.048 15 V CB -0.073 31.755 31.823 0.008 0.000 0.666 15 V HN 0.365 nan 8.190 nan 0.000 0.456 16 L N -0.551 120.735 121.223 0.105 0.000 2.027 16 L HA -0.154 4.183 4.340 -0.005 0.000 0.206 16 L C 2.893 179.897 176.870 0.223 0.000 1.074 16 L CA 1.614 56.548 54.840 0.157 0.000 0.745 16 L CB -0.343 41.851 42.059 0.225 0.000 0.898 16 L HN 0.237 nan 8.230 nan 0.000 0.433 17 R N -0.384 120.294 120.500 0.297 0.000 2.103 17 R HA -0.223 4.114 4.340 -0.005 0.000 0.242 17 R C 2.221 178.598 176.300 0.128 0.000 1.142 17 R CA 1.520 57.785 56.100 0.276 0.000 0.960 17 R CB -0.561 29.845 30.300 0.176 0.000 0.858 17 R HN 0.472 nan 8.270 nan 0.000 0.439 18 A N 1.217 124.021 122.820 -0.027 0.000 1.877 18 A HA -0.136 4.180 4.320 -0.005 0.000 0.216 18 A C 2.418 179.972 177.584 -0.050 0.000 1.186 18 A CA 1.768 53.726 52.037 -0.132 0.000 0.620 18 A CB -0.707 18.168 19.000 -0.209 0.000 0.822 18 A HN 0.414 nan 8.150 nan 0.000 0.443 19 A N -0.022 122.788 122.820 -0.015 0.000 1.873 19 A HA -0.139 4.178 4.320 -0.005 0.000 0.218 19 A C 2.203 179.804 177.584 0.029 0.000 1.193 19 A CA 1.717 53.750 52.037 -0.006 0.000 0.629 19 A CB -0.801 18.199 19.000 -0.000 0.000 0.826 19 A HN 0.502 nan 8.150 nan 0.000 0.447 20 L N -1.104 120.172 121.223 0.088 0.000 2.012 20 L HA -0.245 4.091 4.340 -0.005 0.000 0.210 20 L C 2.703 179.637 176.870 0.107 0.000 1.073 20 L CA 2.065 56.985 54.840 0.134 0.000 0.748 20 L CB -0.733 41.494 42.059 0.281 0.000 0.891 20 L HN 0.579 nan 8.230 nan 0.000 0.431 21 E N 0.191 120.451 120.200 0.100 0.000 2.118 21 E HA -0.212 4.135 4.350 -0.005 0.000 0.195 21 E C 2.001 178.612 176.600 0.019 0.000 0.992 21 E CA 1.149 57.583 56.400 0.056 0.000 0.804 21 E CB 0.049 29.773 29.700 0.039 0.000 0.741 21 E HN 0.437 nan 8.360 nan 0.000 0.458 22 M N 0.103 119.702 119.600 -0.001 0.000 2.453 22 M HA 0.190 4.666 4.480 -0.005 0.000 0.239 22 M C 0.587 176.878 176.300 -0.014 0.000 1.151 22 M CA 0.327 55.615 55.300 -0.019 0.000 0.989 22 M CB 0.923 33.496 32.600 -0.045 0.000 1.548 22 M HN 0.208 nan 8.290 nan 0.000 0.479 26 Q N 1.080 120.860 119.800 -0.033 0.000 2.309 26 Q HA 0.611 4.948 4.340 -0.005 0.000 0.270 26 Q C -1.832 174.157 176.000 -0.018 0.000 1.023 26 Q CA -0.498 55.294 55.803 -0.020 0.000 0.758 26 Q CB 1.791 30.519 28.738 -0.017 0.000 1.247 26 Q HN 0.729 nan 8.270 nan 0.000 0.455 27 V N 4.770 124.676 119.914 -0.013 0.000 2.427 27 V HA 0.220 4.337 4.120 -0.005 0.000 0.286 27 V C 0.870 176.964 176.094 -0.000 0.000 1.034 27 V CA -0.311 61.987 62.300 -0.003 0.000 0.893 27 V CB 1.320 33.139 31.823 -0.006 0.000 0.982 27 V HN 0.781 nan 8.190 nan 0.000 0.452 28 V N 1.146 121.079 119.914 0.032 0.000 3.645 28 V HA 0.806 4.923 4.120 -0.005 0.000 0.275 28 V C 0.495 176.618 176.094 0.048 0.000 1.356 28 V CA 0.624 62.945 62.300 0.035 0.000 1.051 28 V CB 0.268 32.129 31.823 0.064 0.000 0.828 28 V HN 0.940 nan 8.190 nan 0.000 0.441 29 A N -0.488 122.398 122.820 0.110 0.000 2.594 29 A HA 0.837 5.154 4.320 -0.005 0.000 0.295 29 A C -1.375 176.330 177.584 0.202 0.000 1.071 29 A CA -0.432 51.685 52.037 0.134 0.000 0.685 29 A CB 2.284 21.534 19.000 0.416 0.000 1.285 29 A HN 0.424 nan 8.150 nan 0.000 0.405 30 V N 1.517 121.474 119.914 0.071 0.000 2.709 30 V HA 0.552 4.669 4.120 -0.005 0.000 0.308 30 V C -0.658 175.496 176.094 0.101 0.000 1.062 30 V CA -0.633 61.725 62.300 0.097 0.000 0.901 30 V CB 2.176 33.913 31.823 -0.143 0.000 1.003 30 V HN 0.987 nan 8.190 nan 0.000 0.425 31 N N 2.830 121.670 118.700 0.233 0.000 2.284 31 N HA 0.545 5.282 4.740 -0.005 0.000 0.300 31 N C -1.697 173.897 175.510 0.141 0.000 1.047 31 N CA -0.429 52.715 53.050 0.158 0.000 0.821 31 N CB 1.793 40.368 38.487 0.148 0.000 1.337 31 N HN 0.745 nan 8.380 nan 0.000 0.482 32 D N 2.991 123.429 120.400 0.063 0.000 2.966 32 D HA 0.235 4.872 4.640 -0.005 0.000 0.222 32 D C -2.229 174.041 176.300 -0.049 0.000 1.292 32 D CA -1.516 52.530 54.000 0.077 0.000 0.907 32 D CB 2.641 43.530 40.800 0.147 0.000 1.621 32 D HN 0.339 nan 8.370 nan 0.000 0.557 33 P HA -0.008 nan 4.420 nan 0.000 0.222 33 P C 1.272 178.334 177.300 -0.397 0.000 1.153 33 P CA 0.737 63.570 63.100 -0.445 0.000 0.798 33 P CB 0.191 31.433 31.700 -0.762 0.000 0.796 34 F N -0.610 119.406 119.950 0.110 0.000 2.530 34 F HA 0.150 4.675 4.527 -0.004 0.000 0.292 34 F C 1.379 177.274 175.800 0.157 0.000 1.109 34 F CA -0.166 57.907 58.000 0.123 0.000 1.450 34 F CB -0.088 38.988 39.000 0.126 0.000 1.114 34 F HN -0.272 nan 8.300 nan 0.000 0.560 35 I N 1.287 122.041 120.570 0.307 0.000 2.331 35 I HA 0.372 4.539 4.170 -0.005 0.000 0.292 35 I C 0.456 176.692 176.117 0.198 0.000 0.998 35 I CA -1.300 60.174 61.300 0.290 0.000 1.267 35 I CB 0.323 38.452 38.000 0.214 0.000 1.386 35 I HN -0.112 nan 8.210 nan 0.000 0.476 36 A N 5.259 128.218 122.820 0.232 0.000 2.286 36 A HA 0.365 4.681 4.320 -0.005 0.000 0.286 36 A C 1.105 178.757 177.584 0.113 0.000 1.097 36 A CA -0.462 51.654 52.037 0.131 0.000 0.821 36 A CB 0.473 19.544 19.000 0.119 0.000 1.076 36 A HN 0.757 nan 8.150 nan 0.000 0.490 37 L N 0.652 121.894 121.223 0.031 0.000 2.081 37 L HA -0.198 4.139 4.340 -0.005 0.000 0.212 37 L C 2.463 179.372 176.870 0.065 0.000 1.080 37 L CA 2.879 57.716 54.840 -0.005 0.000 0.754 37 L CB -0.501 41.530 42.059 -0.046 0.000 0.893 37 L HN 0.882 nan 8.230 nan 0.000 0.433 38 E N -1.590 118.673 120.200 0.104 0.000 2.204 38 E HA -0.285 4.062 4.350 -0.005 0.000 0.194 38 E C 2.041 178.803 176.600 0.270 0.000 0.989 38 E CA 1.295 57.781 56.400 0.143 0.000 0.824 38 E CB -1.115 28.645 29.700 0.100 0.000 0.756 38 E HN 0.620 nan 8.360 nan 0.000 0.477 39 Y N 1.409 121.785 120.300 0.127 0.000 2.286 39 Y HA 0.140 4.685 4.550 -0.007 0.000 0.293 39 Y C 2.350 178.424 175.900 0.290 0.000 1.124 39 Y CA 0.851 59.074 58.100 0.205 0.000 1.178 39 Y CB -0.334 38.228 38.460 0.170 0.000 1.010 39 Y HN -0.095 nan 8.280 nan 0.000 0.536 40 M N -1.301 118.444 119.600 0.242 0.000 2.108 40 M HA -0.243 4.233 4.480 -0.005 0.000 0.261 40 M C 2.022 178.504 176.300 0.304 0.000 1.066 40 M CA 1.692 57.109 55.300 0.194 0.000 1.107 40 M CB -0.717 31.760 32.600 -0.205 0.000 1.356 40 M HN 0.045 nan 8.290 nan 0.000 0.406 41 V N -0.571 119.480 119.914 0.229 0.000 2.295 41 V HA -0.302 3.815 4.120 -0.005 0.000 0.246 41 V C 2.138 178.424 176.094 0.319 0.000 1.049 41 V CA 2.095 64.534 62.300 0.231 0.000 1.024 41 V CB -0.975 30.951 31.823 0.172 0.000 0.648 41 V HN 0.444 nan 8.190 nan 0.000 0.447 42 Y N -0.011 120.453 120.300 0.273 0.000 2.145 42 Y HA -0.249 4.297 4.550 -0.007 0.000 0.286 42 Y C 2.518 178.602 175.900 0.307 0.000 1.145 42 Y CA 1.986 60.287 58.100 0.336 0.000 1.148 42 Y CB -0.155 38.545 38.460 0.400 0.000 0.981 42 Y HN 0.127 nan 8.280 nan 0.000 0.507 43 M N -1.289 118.418 119.600 0.178 0.000 2.229 43 M HA -0.162 4.315 4.480 -0.005 0.000 0.264 43 M C 1.945 178.244 176.300 -0.003 0.000 1.063 43 M CA 1.641 56.939 55.300 -0.004 0.000 1.114 43 M CB -0.385 32.217 32.600 0.004 0.000 1.387 43 M HN 0.425 nan 8.290 nan 0.000 0.420 44 F N 0.917 120.887 119.950 0.032 0.000 2.234 44 F HA -0.111 4.415 4.527 -0.003 0.000 0.296 44 F C 2.374 178.121 175.800 -0.089 0.000 1.089 44 F CA 1.497 59.479 58.000 -0.030 0.000 1.343 44 F CB -0.110 38.945 39.000 0.091 0.000 1.040 44 F HN -0.076 nan 8.300 nan 0.000 0.498 45 K N -0.858 119.500 120.400 -0.070 0.000 2.057 45 K HA -0.131 4.186 4.320 -0.005 0.000 0.206 45 K C -0.284 176.048 176.600 -0.447 0.000 1.050 45 K CA 1.005 57.139 56.287 -0.254 0.000 0.935 45 K CB -0.201 32.115 32.500 -0.307 0.000 0.715 45 K HN 0.234 nan 8.250 nan 0.000 0.439 46 Y N 0.484 120.657 120.300 -0.213 0.000 2.360 46 Y HA 0.257 4.803 4.550 -0.006 0.000 0.337 46 Y C -0.554 175.218 175.900 -0.213 0.000 1.039 46 Y CA -0.913 57.057 58.100 -0.217 0.000 1.109 46 Y CB 1.611 39.871 38.460 -0.334 0.000 1.201 46 Y HN -0.008 nan 8.280 nan 0.000 0.458 47 D N 0.983 121.392 120.400 0.015 0.000 2.855 47 D HA 0.172 4.808 4.640 -0.005 0.000 0.241 47 D C -0.196 176.091 176.300 -0.021 0.000 1.277 47 D CA -0.124 53.860 54.000 -0.027 0.000 0.918 47 D CB 2.055 42.837 40.800 -0.030 0.000 1.462 47 D HN 0.581 nan 8.370 nan 0.000 0.559 48 S N 1.518 117.196 115.700 -0.037 0.000 2.383 48 S HA -0.093 4.374 4.470 -0.005 0.000 0.227 48 S C 1.744 176.278 174.600 -0.110 0.000 1.026 48 S CA 1.118 59.287 58.200 -0.052 0.000 0.981 48 S CB 0.203 63.377 63.200 -0.042 0.000 0.818 48 S HN 0.559 nan 8.310 nan 0.000 0.472 49 T N 0.677 115.118 114.554 -0.188 0.000 2.852 49 T HA 0.029 4.376 4.350 -0.005 0.000 0.256 49 T C 1.196 175.622 174.700 -0.456 0.000 1.038 49 T CA 0.801 62.677 62.100 -0.373 0.000 1.141 49 T CB -0.189 68.347 68.868 -0.555 0.000 0.869 49 T HN 0.421 nan 8.240 nan 0.000 0.439 50 H N 0.506 119.506 119.070 -0.117 0.000 2.549 50 H HA 0.453 5.010 4.556 0.002 0.000 0.279 50 H C 1.334 176.583 175.328 -0.133 0.000 1.018 50 H CA 0.438 56.379 56.048 -0.179 0.000 1.175 50 H CB -0.154 29.492 29.762 -0.192 0.000 1.485 50 H HN 0.507 nan 8.280 nan 0.000 0.543 51 G N 1.143 109.930 108.800 -0.022 0.000 2.730 51 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.686 51 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.686 51 G C -0.145 174.748 174.900 -0.011 0.000 1.343 51 G CA -0.302 44.788 45.100 -0.018 0.000 0.826 51 G HN 0.282 nan 8.290 nan 0.000 0.582 52 M N 0.478 120.073 119.600 -0.007 0.000 2.239 52 M HA 0.473 4.950 4.480 -0.005 0.000 0.348 52 M C 0.570 176.839 176.300 -0.052 0.000 1.239 52 M CA -0.414 54.857 55.300 -0.048 0.000 1.114 52 M CB 0.252 32.832 32.600 -0.033 0.000 1.641 52 M HN 0.569 nan 8.290 nan 0.000 0.453 53 F N 5.814 125.640 119.950 -0.207 0.000 2.578 53 F HA 0.089 4.611 4.527 -0.007 0.000 0.381 53 F C -0.010 175.746 175.800 -0.074 0.000 1.069 53 F CA -0.077 57.833 58.000 -0.150 0.000 1.231 53 F CB 0.357 39.248 39.000 -0.183 0.000 1.086 53 F HN 0.338 nan 8.300 nan 0.000 0.564 54 K N 5.845 125.857 120.400 -0.646 0.000 2.250 54 K HA 0.589 4.905 4.320 -0.005 0.000 0.280 54 K C 0.155 176.436 176.600 -0.533 0.000 1.098 54 K CA -0.130 55.909 56.287 -0.414 0.000 0.916 54 K CB 0.350 32.667 32.500 -0.305 0.000 1.209 54 K HN 0.909 nan 8.250 nan 0.000 0.461 55 G N 1.172 109.889 108.800 -0.139 0.000 2.337 55 G HA2 0.011 3.968 3.960 -0.005 0.000 0.298 55 G HA3 0.011 3.968 3.960 -0.005 0.000 0.298 55 G C -1.731 173.354 174.900 0.307 0.000 1.335 55 G CA -0.924 44.244 45.100 0.113 0.000 0.875 55 G HN 0.382 nan 8.290 nan 0.000 0.579 56 E N -0.666 119.697 120.200 0.272 0.000 2.197 56 E HA 0.596 4.942 4.350 -0.005 0.000 0.281 56 E C -0.733 175.974 176.600 0.178 0.000 0.995 56 E CA -0.672 55.835 56.400 0.179 0.000 0.808 56 E CB 1.584 31.350 29.700 0.109 0.000 1.093 56 E HN 0.438 nan 8.360 nan 0.000 0.394 57 V N 5.587 125.582 119.914 0.135 0.000 2.483 57 V HA 0.430 4.546 4.120 -0.005 0.000 0.297 57 V C -0.498 175.630 176.094 0.057 0.000 1.027 57 V CA -0.770 61.574 62.300 0.073 0.000 0.855 57 V CB 1.235 33.126 31.823 0.113 0.000 0.995 57 V HN 0.746 nan 8.190 nan 0.000 0.424 58 K N 3.222 123.634 120.400 0.020 0.000 2.536 58 K HA 0.939 5.255 4.320 -0.005 0.000 0.269 58 K C -1.056 175.543 176.600 -0.003 0.000 0.965 58 K CA -0.815 55.488 56.287 0.026 0.000 0.860 58 K CB 2.678 35.196 32.500 0.029 0.000 1.423 58 K HN 0.693 nan 8.250 nan 0.000 0.438 59 A N 1.187 124.011 122.820 0.007 0.000 2.301 59 A HA 0.444 4.760 4.320 -0.005 0.000 0.312 59 A C -0.914 176.661 177.584 -0.015 0.000 1.182 59 A CA -0.398 51.630 52.037 -0.015 0.000 0.826 59 A CB 0.776 19.776 19.000 0.001 0.000 1.134 59 A HN 0.765 nan 8.150 nan 0.000 0.501 60 E N 2.138 122.320 120.200 -0.030 0.000 2.313 60 E HA 0.323 4.670 4.350 -0.005 0.000 0.280 60 E C -1.351 175.229 176.600 -0.033 0.000 0.898 60 E CA -0.362 56.024 56.400 -0.023 0.000 0.803 60 E CB 0.821 30.509 29.700 -0.020 0.000 1.286 60 E HN 0.746 nan 8.360 nan 0.000 0.401 61 D N 3.216 123.600 120.400 -0.026 0.000 2.708 61 D HA -0.213 4.423 4.640 -0.005 0.000 0.236 61 D C 0.714 176.987 176.300 -0.044 0.000 1.146 61 D CA 1.647 55.630 54.000 -0.029 0.000 0.662 61 D CB -1.043 39.741 40.800 -0.027 0.000 1.059 61 D HN 0.933 nan 8.370 nan 0.000 0.428 62 G N -1.845 106.925 108.800 -0.049 0.000 2.148 62 G HA2 -0.048 3.909 3.960 -0.005 0.000 0.254 62 G HA3 -0.048 3.909 3.960 -0.005 0.000 0.254 62 G C 0.313 175.147 174.900 -0.110 0.000 0.981 62 G CA 0.264 45.323 45.100 -0.069 0.000 0.670 62 G HN 1.213 nan 8.290 nan 0.000 0.528 63 A N -0.779 121.978 122.820 -0.106 0.000 2.380 63 A HA 0.867 5.183 4.320 -0.005 0.000 0.315 63 A C -0.305 177.202 177.584 -0.129 0.000 1.101 63 A CA -0.576 51.378 52.037 -0.139 0.000 0.771 63 A CB 1.678 20.607 19.000 -0.119 0.000 1.287 63 A HN 1.431 nan 8.150 nan 0.000 0.436 64 L N 2.177 123.298 121.223 -0.171 0.000 2.305 64 L HA 0.612 4.949 4.340 -0.005 0.000 0.281 64 L C -0.833 175.943 176.870 -0.157 0.000 1.085 64 L CA 0.169 54.902 54.840 -0.178 0.000 0.813 64 L CB 1.171 43.068 42.059 -0.269 0.000 1.157 64 L HN 0.356 nan 8.230 nan 0.000 0.436 65 V N 6.214 126.056 119.914 -0.119 0.000 2.407 65 V HA 0.453 4.569 4.120 -0.005 0.000 0.291 65 V C -0.609 175.431 176.094 -0.090 0.000 1.018 65 V CA -0.623 61.623 62.300 -0.090 0.000 0.842 65 V CB 1.764 33.559 31.823 -0.048 0.000 0.996 65 V HN 0.522 nan 8.190 nan 0.000 0.426 66 V N 3.875 123.723 119.914 -0.110 0.000 2.350 66 V HA 0.444 4.560 4.120 -0.005 0.000 0.285 66 V C 0.157 176.267 176.094 0.025 0.000 1.014 66 V CA -0.624 61.617 62.300 -0.100 0.000 0.831 66 V CB 1.227 32.869 31.823 -0.301 0.000 1.000 66 V HN 0.944 nan 8.190 nan 0.000 0.433 67 D N 4.554 125.021 120.400 0.113 0.000 2.701 67 D HA -0.216 4.421 4.640 -0.005 0.000 0.235 67 D C 1.363 177.699 176.300 0.061 0.000 1.155 67 D CA 1.827 55.900 54.000 0.120 0.000 0.649 67 D CB -0.921 39.985 40.800 0.177 0.000 1.050 67 D HN 1.343 nan 8.370 nan 0.000 0.425 68 G N -0.895 107.926 108.800 0.034 0.000 2.383 68 G HA2 -0.384 3.572 3.960 -0.005 0.000 0.229 68 G HA3 -0.384 3.572 3.960 -0.005 0.000 0.229 68 G C 0.376 175.276 174.900 -0.001 0.000 1.089 68 G CA 0.429 45.539 45.100 0.016 0.000 0.640 68 G HN 0.389 nan 8.290 nan 0.000 0.510 69 K N 1.803 122.200 120.400 -0.005 0.000 2.395 69 K HA 0.372 4.689 4.320 -0.005 0.000 0.283 69 K C 0.519 177.087 176.600 -0.053 0.000 1.068 69 K CA 0.167 56.439 56.287 -0.025 0.000 1.039 69 K CB 0.949 33.432 32.500 -0.028 0.000 0.924 69 K HN 0.450 nan 8.250 nan 0.000 0.468 70 K N 4.305 124.675 120.400 -0.049 0.000 2.297 70 K HA 0.221 4.538 4.320 -0.005 0.000 0.286 70 K C -0.712 175.838 176.600 -0.084 0.000 1.053 70 K CA -0.254 55.993 56.287 -0.067 0.000 0.940 70 K CB 0.414 32.884 32.500 -0.050 0.000 1.019 70 K HN 0.511 nan 8.250 nan 0.000 0.475 71 I N 3.549 124.045 120.570 -0.123 0.000 2.418 71 I HA 0.103 4.269 4.170 -0.005 0.000 0.287 71 I C 0.029 176.031 176.117 -0.192 0.000 1.008 71 I CA -0.660 60.555 61.300 -0.141 0.000 1.104 71 I CB 2.150 40.045 38.000 -0.174 0.000 1.264 71 I HN 0.560 nan 8.210 nan 0.000 0.438 72 T N 5.425 119.850 114.554 -0.213 0.000 2.919 72 T HA 0.330 4.677 4.350 -0.005 0.000 0.302 72 T C -0.021 174.356 174.700 -0.539 0.000 1.031 72 T CA -0.179 61.695 62.100 -0.376 0.000 1.127 72 T CB 1.058 69.687 68.868 -0.397 0.000 0.952 72 T HN 0.187 nan 8.240 nan 0.000 0.540 73 V N 3.757 123.302 119.914 -0.616 0.000 2.628 73 V HA 0.660 4.777 4.120 -0.005 0.000 0.306 73 V C -0.710 174.965 176.094 -0.697 0.000 1.045 73 V CA -0.771 61.217 62.300 -0.520 0.000 0.905 73 V CB 1.495 33.119 31.823 -0.332 0.000 0.997 73 V HN 0.798 nan 8.190 nan 0.000 0.436 74 F N 1.681 121.544 119.950 -0.145 0.000 2.603 74 F HA 0.508 5.031 4.527 -0.006 0.000 0.317 74 F C 0.301 176.013 175.800 -0.147 0.000 1.066 74 F CA -0.765 57.134 58.000 -0.169 0.000 0.941 74 F CB 2.223 41.062 39.000 -0.269 0.000 1.291 74 F HN 0.365 nan 8.300 nan 0.000 0.472 75 N N 0.592 119.328 118.700 0.061 0.000 2.610 75 N HA 0.115 4.852 4.740 -0.005 0.000 0.307 75 N C -1.327 174.141 175.510 -0.070 0.000 1.813 75 N CA -0.235 52.801 53.050 -0.023 0.000 0.901 75 N CB 0.428 38.898 38.487 -0.029 0.000 1.354 75 N HN 0.347 nan 8.380 nan 0.000 0.491 76 E N 0.723 120.875 120.200 -0.081 0.000 2.313 76 E HA 0.127 4.474 4.350 -0.005 0.000 0.276 76 E C 0.910 177.436 176.600 -0.123 0.000 1.031 76 E CA -0.167 56.159 56.400 -0.124 0.000 0.857 76 E CB 1.077 30.666 29.700 -0.186 0.000 1.040 76 E HN 0.206 nan 8.360 nan 0.000 0.408 77 M N 1.267 120.792 119.600 -0.124 0.000 2.236 77 M HA -0.036 4.440 4.480 -0.005 0.000 0.266 77 M C 0.346 176.632 176.300 -0.024 0.000 1.070 77 M CA 1.401 56.644 55.300 -0.096 0.000 1.137 77 M CB -0.221 32.337 32.600 -0.071 0.000 1.378 77 M HN 0.205 nan 8.290 nan 0.000 0.426 78 K N 0.390 120.738 120.400 -0.086 0.000 2.274 78 K HA 0.221 4.538 4.320 -0.005 0.000 0.262 78 K C -1.706 174.737 176.600 -0.263 0.000 0.961 78 K CA -1.699 54.501 56.287 -0.145 0.000 0.833 78 K CB 2.005 34.431 32.500 -0.124 0.000 1.102 78 K HN -0.136 nan 8.250 nan 0.000 0.436 79 P HA -0.283 nan 4.420 nan 0.000 0.216 79 P C 0.795 177.830 177.300 -0.442 0.000 1.150 79 P CA 1.471 64.237 63.100 -0.556 0.000 0.843 79 P CB 0.252 31.302 31.700 -1.083 0.000 0.787 80 E N 0.217 120.195 120.200 -0.370 0.000 2.171 80 E HA -0.206 4.141 4.350 -0.005 0.000 0.197 80 E C 1.229 177.708 176.600 -0.202 0.000 0.997 80 E CA 1.123 57.382 56.400 -0.235 0.000 0.810 80 E CB -1.166 28.427 29.700 -0.179 0.000 0.738 80 E HN 0.339 nan 8.360 nan 0.000 0.467 81 N N 0.700 119.260 118.700 -0.233 0.000 2.336 81 N HA 0.147 4.884 4.740 -0.005 0.000 0.189 81 N C 0.406 175.701 175.510 -0.358 0.000 1.113 81 N CA 0.083 52.991 53.050 -0.238 0.000 0.858 81 N CB 0.495 38.865 38.487 -0.195 0.000 0.970 81 N HN 0.241 nan 8.380 nan 0.000 0.471 82 I N 3.463 123.748 120.570 -0.474 0.000 2.471 82 I HA 0.077 4.244 4.170 -0.005 0.000 0.286 82 I C -1.736 173.838 176.117 -0.905 0.000 1.079 82 I CA -1.396 59.402 61.300 -0.838 0.000 1.398 82 I CB 0.874 38.203 38.000 -1.119 0.000 1.403 82 I HN -0.244 nan 8.210 nan 0.000 0.530 83 P HA 0.020 nan 4.420 nan 0.000 0.220 83 P C 0.433 177.433 177.300 -0.502 0.000 1.806 83 P CA -0.174 62.535 63.100 -0.651 0.000 0.976 83 P CB -0.225 31.137 31.700 -0.563 0.000 1.952 84 W N 1.530 122.710 121.300 -0.199 0.000 2.321 84 W HA -0.257 4.399 4.660 -0.006 0.000 0.306 84 W C 2.630 179.169 176.519 0.033 0.000 1.217 84 W CA 1.511 58.841 57.345 -0.024 0.000 1.257 84 W CB -1.212 28.256 29.460 0.013 0.000 1.145 84 W HN 0.226 nan 8.180 nan 0.000 0.509 85 S N 0.650 116.483 115.700 0.220 0.000 2.387 85 S HA -0.255 4.212 4.470 -0.005 0.000 0.230 85 S C 1.508 176.184 174.600 0.126 0.000 1.035 85 S CA 1.548 59.836 58.200 0.147 0.000 1.014 85 S CB -0.658 62.596 63.200 0.090 0.000 0.836 85 S HN 0.363 nan 8.310 nan 0.000 0.466 86 K N 1.683 122.144 120.400 0.101 0.000 2.152 86 K HA 0.054 4.371 4.320 -0.005 0.000 0.206 86 K C 2.263 178.968 176.600 0.175 0.000 1.048 86 K CA 1.292 57.651 56.287 0.119 0.000 0.933 86 K CB -0.389 32.179 32.500 0.113 0.000 0.721 86 K HN 0.539 nan 8.250 nan 0.000 0.447 87 A N 0.052 123.028 122.820 0.259 0.000 2.195 87 A HA 0.232 4.549 4.320 -0.005 0.000 0.210 87 A C 1.311 178.997 177.584 0.169 0.000 1.165 87 A CA 0.712 52.880 52.037 0.219 0.000 0.806 87 A CB 0.050 19.222 19.000 0.286 0.000 0.847 87 A HN 0.374 nan 8.150 nan 0.000 0.482 88 G N -1.483 107.423 108.800 0.176 0.000 2.149 88 G HA2 0.124 4.081 3.960 -0.005 0.000 0.235 88 G HA3 0.124 4.081 3.960 -0.005 0.000 0.235 88 G C 0.263 175.255 174.900 0.152 0.000 1.018 88 G CA 0.234 45.417 45.100 0.139 0.000 0.728 88 G HN 1.539 nan 8.290 nan 0.000 0.508 89 A N -0.359 122.593 122.820 0.219 0.000 2.347 89 A HA 0.725 5.041 4.320 -0.005 0.000 0.287 89 A C 0.969 178.605 177.584 0.087 0.000 1.199 89 A CA 0.619 52.759 52.037 0.172 0.000 0.851 89 A CB 0.380 19.567 19.000 0.311 0.000 1.118 89 A HN 0.481 nan 8.150 nan 0.000 0.525 90 E N 1.316 121.555 120.200 0.065 0.000 2.175 90 E HA 0.056 4.403 4.350 -0.005 0.000 0.195 90 E C -0.847 175.694 176.600 -0.098 0.000 0.934 90 E CA 0.654 57.076 56.400 0.036 0.000 0.870 90 E CB 0.223 30.028 29.700 0.175 0.000 0.838 90 E HN 0.775 nan 8.360 nan 0.000 0.474 91 Y N 1.075 121.291 120.300 -0.141 0.000 2.356 91 Y HA 0.315 4.862 4.550 -0.006 0.000 0.334 91 Y C -0.167 175.562 175.900 -0.284 0.000 0.958 91 Y CA -1.228 56.773 58.100 -0.165 0.000 1.196 91 Y CB 0.831 39.221 38.460 -0.116 0.000 1.137 91 Y HN 0.009 nan 8.280 nan 0.000 0.485 92 I N 0.845 121.224 120.570 -0.318 0.000 2.433 92 I HA 0.678 4.844 4.170 -0.005 0.000 0.292 92 I C -1.173 174.733 176.117 -0.352 0.000 1.001 92 I CA -0.867 60.131 61.300 -0.504 0.000 1.119 92 I CB 1.511 38.842 38.000 -1.115 0.000 1.289 92 I HN 0.196 nan 8.210 nan 0.000 0.438 93 V N 5.223 124.997 119.914 -0.233 0.000 2.427 93 V HA 0.234 4.350 4.120 -0.005 0.000 0.268 93 V C 0.242 176.273 176.094 -0.105 0.000 1.046 93 V CA -0.079 62.151 62.300 -0.117 0.000 0.970 93 V CB 0.431 32.225 31.823 -0.048 0.000 1.001 93 V HN 0.820 nan 8.190 nan 0.000 0.476 94 E N 4.370 124.524 120.200 -0.077 0.000 2.014 94 E HA 0.248 4.595 4.350 -0.005 0.000 0.275 94 E C 0.648 177.313 176.600 0.109 0.000 0.997 94 E CA -0.169 56.240 56.400 0.016 0.000 0.804 94 E CB 0.847 30.547 29.700 0.000 0.000 1.090 94 E HN 0.648 nan 8.360 nan 0.000 0.401 95 S N 1.414 117.199 115.700 0.141 0.000 2.602 95 S HA -0.005 4.462 4.470 -0.005 0.000 0.240 95 S C 1.234 175.915 174.600 0.133 0.000 0.992 95 S CA 0.160 58.443 58.200 0.138 0.000 0.971 95 S CB -0.212 63.069 63.200 0.136 0.000 0.855 95 S HN 0.459 nan 8.310 nan 0.000 0.481 96 T N -2.216 112.420 114.554 0.137 0.000 3.055 96 T HA 0.340 4.686 4.350 -0.005 0.000 0.265 96 T C 1.859 176.555 174.700 -0.007 0.000 1.111 96 T CA 1.079 63.225 62.100 0.077 0.000 1.118 96 T CB -0.690 68.201 68.868 0.039 0.000 0.909 96 T HN 1.243 nan 8.240 nan 0.000 0.501 97 G N 0.494 109.290 108.800 -0.006 0.000 2.205 97 G HA2 -0.350 3.606 3.960 -0.005 0.000 0.261 97 G HA3 -0.350 3.606 3.960 -0.005 0.000 0.261 97 G C 0.993 175.831 174.900 -0.105 0.000 0.980 97 G CA 0.754 45.838 45.100 -0.027 0.000 0.632 97 G HN 1.410 nan 8.290 nan 0.000 0.533 98 V N -3.537 116.208 119.914 -0.282 0.000 3.523 98 V HA 0.597 4.714 4.120 -0.005 0.000 0.255 98 V C 1.104 177.002 176.094 -0.326 0.000 1.226 98 V CA 0.583 62.655 62.300 -0.380 0.000 1.092 98 V CB -0.283 31.217 31.823 -0.538 0.000 0.817 98 V HN 0.282 nan 8.190 nan 0.000 0.458 99 F N 3.183 123.195 119.950 0.102 0.000 2.508 99 F HA 0.507 5.032 4.527 -0.004 0.000 0.329 99 F C 1.505 177.364 175.800 0.098 0.000 1.198 99 F CA -0.289 57.771 58.000 0.100 0.000 1.268 99 F CB -0.156 38.922 39.000 0.129 0.000 1.584 99 F HN 0.185 nan 8.300 nan 0.000 0.570 100 T N -4.216 110.447 114.554 0.181 0.000 3.040 100 T HA 0.093 4.440 4.350 -0.005 0.000 0.250 100 T C 0.870 175.644 174.700 0.124 0.000 1.058 100 T CA 0.266 62.447 62.100 0.134 0.000 0.988 100 T CB -0.305 68.612 68.868 0.083 0.000 0.993 100 T HN 0.324 nan 8.240 nan 0.000 0.519 101 T N -0.643 113.989 114.554 0.130 0.000 2.912 101 T HA 0.602 4.949 4.350 -0.005 0.000 0.280 101 T C 1.419 176.193 174.700 0.124 0.000 0.989 101 T CA -0.962 61.203 62.100 0.109 0.000 0.995 101 T CB 0.946 69.870 68.868 0.094 0.000 1.077 101 T HN 0.041 nan 8.240 nan 0.000 0.531 102 I N 0.272 120.911 120.570 0.114 0.000 2.208 102 I HA -0.152 4.015 4.170 -0.005 0.000 0.245 102 I C 2.898 179.097 176.117 0.137 0.000 1.097 102 I CA 1.638 63.018 61.300 0.134 0.000 1.363 102 I CB -0.395 37.677 38.000 0.120 0.000 1.051 102 I HN 0.872 nan 8.210 nan 0.000 0.413 103 E N 1.596 121.862 120.200 0.110 0.000 2.038 103 E HA -0.268 4.079 4.350 -0.005 0.000 0.195 103 E C 2.191 178.848 176.600 0.095 0.000 1.000 103 E CA 1.559 58.017 56.400 0.097 0.000 0.803 103 E CB 0.073 29.818 29.700 0.076 0.000 0.750 103 E HN 0.421 nan 8.360 nan 0.000 0.448 104 K N -0.095 120.371 120.400 0.111 0.000 2.057 104 K HA -0.101 4.216 4.320 -0.005 0.000 0.207 104 K C 2.148 178.805 176.600 0.095 0.000 1.049 104 K CA 1.063 57.422 56.287 0.121 0.000 0.931 104 K CB -0.140 32.498 32.500 0.231 0.000 0.714 104 K HN 0.121 nan 8.250 nan 0.000 0.440 105 A N 0.873 123.784 122.820 0.151 0.000 1.969 105 A HA -0.108 4.208 4.320 -0.005 0.000 0.218 105 A C 2.115 179.719 177.584 0.033 0.000 1.169 105 A CA 1.460 53.593 52.037 0.161 0.000 0.635 105 A CB -0.412 18.678 19.000 0.151 0.000 0.810 105 A HN 0.145 nan 8.150 nan 0.000 0.445 106 S N -0.203 115.539 115.700 0.071 0.000 2.440 106 S HA -0.061 4.405 4.470 -0.005 0.000 0.238 106 S C 2.071 176.681 174.600 0.016 0.000 1.010 106 S CA 0.883 59.172 58.200 0.149 0.000 0.972 106 S CB -0.374 63.023 63.200 0.328 0.000 0.774 106 S HN 0.795 nan 8.310 nan 0.000 0.501 107 A N 0.845 123.604 122.820 -0.102 0.000 2.131 107 A HA -0.178 4.139 4.320 -0.005 0.000 0.220 107 A C 1.615 179.024 177.584 -0.291 0.000 1.158 107 A CA 1.224 53.137 52.037 -0.206 0.000 0.665 107 A CB -0.691 18.094 19.000 -0.357 0.000 0.795 107 A HN 0.583 nan 8.150 nan 0.000 0.460 108 H N -2.036 116.884 119.070 -0.249 0.000 2.524 108 H HA -0.021 4.532 4.556 -0.006 0.000 0.282 108 H C 1.234 176.458 175.328 -0.173 0.000 1.016 108 H CA 1.016 56.953 56.048 -0.183 0.000 1.270 108 H CB -0.092 29.455 29.762 -0.358 0.000 1.394 108 H HN 0.606 nan 8.280 nan 0.000 0.568 109 F N 1.217 121.235 119.950 0.113 0.000 2.325 109 F HA -0.056 4.468 4.527 -0.005 0.000 0.299 109 F C 2.224 178.055 175.800 0.052 0.000 1.090 109 F CA 0.424 58.463 58.000 0.064 0.000 1.392 109 F CB -0.031 38.984 39.000 0.026 0.000 1.053 109 F HN -0.087 nan 8.300 nan 0.000 0.521 110 K N 0.105 120.605 120.400 0.166 0.000 2.152 110 K HA -0.059 4.257 4.320 -0.005 0.000 0.206 110 K C 2.099 178.735 176.600 0.059 0.000 1.048 110 K CA 1.197 57.530 56.287 0.077 0.000 0.933 110 K CB -1.113 31.391 32.500 0.006 0.000 0.721 110 K HN 0.344 nan 8.250 nan 0.000 0.447 111 G N -0.421 108.436 108.800 0.096 0.000 3.233 111 G HA2 0.238 4.195 3.960 -0.005 0.000 0.227 111 G HA3 0.238 4.195 3.960 -0.005 0.000 0.227 111 G C 0.761 175.766 174.900 0.176 0.000 1.175 111 G CA 0.398 45.542 45.100 0.073 0.000 0.781 111 G HN 0.354 nan 8.290 nan 0.000 0.542 112 G N -1.291 107.622 108.800 0.188 0.000 2.141 112 G HA2 0.121 4.077 3.960 -0.005 0.000 0.231 112 G HA3 0.121 4.077 3.960 -0.005 0.000 0.231 112 G C 0.539 175.556 174.900 0.195 0.000 0.984 112 G CA 0.098 45.303 45.100 0.174 0.000 0.660 112 G HN 1.310 nan 8.290 nan 0.000 0.525 113 A N -0.193 122.752 122.820 0.208 0.000 2.462 113 A HA 0.673 4.989 4.320 -0.005 0.000 0.243 113 A C 1.305 179.007 177.584 0.197 0.000 1.076 113 A CA 1.124 53.187 52.037 0.043 0.000 0.773 113 A CB 0.397 19.256 19.000 -0.235 0.000 1.010 113 A HN 0.392 nan 8.150 nan 0.000 0.493 114 K N 0.566 120.979 120.400 0.022 0.000 2.029 114 K HA 0.054 4.371 4.320 -0.005 0.000 0.205 114 K C 0.058 176.713 176.600 0.092 0.000 1.042 114 K CA 0.864 57.138 56.287 -0.021 0.000 0.949 114 K CB -0.052 32.291 32.500 -0.261 0.000 0.740 114 K HN 0.513 nan 8.250 nan 0.000 0.442 115 K N 0.910 121.215 120.400 -0.159 0.000 2.435 115 K HA 0.418 4.734 4.320 -0.005 0.000 0.251 115 K C -0.999 175.536 176.600 -0.108 0.000 0.954 115 K CA -0.710 55.553 56.287 -0.039 0.000 0.820 115 K CB 2.632 34.977 32.500 -0.258 0.000 1.292 115 K HN -0.204 nan 8.250 nan 0.000 0.436 116 V N 2.747 122.641 119.914 -0.034 0.000 2.495 116 V HA 0.453 4.570 4.120 -0.005 0.000 0.298 116 V C -0.484 175.594 176.094 -0.026 0.000 1.031 116 V CA -0.921 61.286 62.300 -0.155 0.000 0.871 116 V CB 1.630 33.312 31.823 -0.234 0.000 0.988 116 V HN 0.540 nan 8.190 nan 0.000 0.432 117 I N 5.454 125.994 120.570 -0.050 0.000 2.359 117 I HA 0.404 4.571 4.170 -0.005 0.000 0.284 117 I C -0.003 176.122 176.117 0.014 0.000 1.018 117 I CA 0.054 61.357 61.300 0.005 0.000 1.173 117 I CB 1.212 39.200 38.000 -0.019 0.000 1.326 117 I HN 0.419 nan 8.210 nan 0.000 0.462 118 I N 5.275 125.885 120.570 0.066 0.000 2.436 118 I HA 0.059 4.226 4.170 -0.005 0.000 0.289 118 I C 0.709 176.898 176.117 0.120 0.000 1.083 118 I CA 0.073 61.429 61.300 0.094 0.000 1.372 118 I CB 0.636 38.705 38.000 0.115 0.000 1.408 118 I HN 0.635 nan 8.210 nan 0.000 0.516 119 S N 5.440 121.223 115.700 0.138 0.000 3.697 119 S HA 0.686 5.153 4.470 -0.005 0.000 0.207 119 S C -0.004 174.771 174.600 0.291 0.000 1.459 119 S CA -0.543 57.801 58.200 0.240 0.000 1.122 119 S CB -0.087 63.244 63.200 0.218 0.000 1.311 119 S HN 0.730 nan 8.310 nan 0.000 0.487 120 A N 1.176 124.123 122.820 0.211 0.000 2.601 120 A HA 0.781 5.098 4.320 -0.005 0.000 0.291 120 A C -3.365 174.282 177.584 0.105 0.000 1.075 120 A CA -1.717 50.393 52.037 0.122 0.000 0.671 120 A CB 0.189 19.236 19.000 0.078 0.000 1.277 120 A HN 0.311 nan 8.150 nan 0.000 0.417 121 P HA 0.219 nan 4.420 nan 0.000 0.264 121 P C -0.294 177.038 177.300 0.052 0.000 1.193 121 P CA 0.494 63.623 63.100 0.048 0.000 0.763 121 P CB 0.852 32.564 31.700 0.020 0.000 0.810 122 S N 2.295 118.028 115.700 0.054 0.000 2.549 122 S HA 0.579 5.045 4.470 -0.005 0.000 0.297 122 S C 1.120 175.744 174.600 0.039 0.000 1.115 122 S CA -0.300 57.934 58.200 0.057 0.000 1.059 122 S CB 0.849 64.094 63.200 0.075 0.000 1.046 122 S HN 0.361 nan 8.310 nan 0.000 0.506 123 A N 2.526 125.370 122.820 0.039 0.000 2.119 123 A HA 0.111 4.428 4.320 -0.005 0.000 0.216 123 A C 1.154 178.754 177.584 0.027 0.000 1.152 123 A CA 1.382 53.435 52.037 0.027 0.000 0.708 123 A CB -0.265 18.752 19.000 0.029 0.000 0.805 123 A HN 0.914 nan 8.150 nan 0.000 0.460 124 D N -2.288 118.135 120.400 0.038 0.000 2.204 124 D HA 0.245 4.882 4.640 -0.005 0.000 0.337 124 D C 0.582 176.910 176.300 0.047 0.000 1.054 124 D CA 0.530 54.553 54.000 0.037 0.000 0.869 124 D CB -0.779 40.047 40.800 0.044 0.000 1.548 124 D HN 0.234 nan 8.370 nan 0.000 0.530 125 A N 2.449 125.308 122.820 0.066 0.000 2.401 125 A HA 0.511 4.828 4.320 -0.005 0.000 0.259 125 A C -2.175 175.445 177.584 0.059 0.000 1.103 125 A CA -0.990 51.100 52.037 0.089 0.000 0.789 125 A CB -0.122 18.952 19.000 0.123 0.000 1.035 125 A HN 0.050 nan 8.150 nan 0.000 0.491 126 P HA -0.020 nan 4.420 nan 0.000 0.260 126 P C -0.581 176.631 177.300 -0.147 0.000 1.172 126 P CA 0.864 63.918 63.100 -0.076 0.000 0.760 126 P CB 0.252 31.944 31.700 -0.013 0.000 0.773 127 M N 3.761 123.188 119.600 -0.288 0.000 2.209 127 M HA 0.381 4.858 4.480 -0.005 0.000 0.355 127 M C -0.206 175.804 176.300 -0.483 0.000 1.171 127 M CA -0.227 54.943 55.300 -0.216 0.000 1.069 127 M CB 0.607 33.147 32.600 -0.100 0.000 1.622 127 M HN 0.213 nan 8.290 nan 0.000 0.459 128 F N 1.416 121.389 119.950 0.039 0.000 2.546 128 F HA 0.670 5.194 4.527 -0.006 0.000 0.320 128 F C -0.293 175.507 175.800 0.000 0.000 1.076 128 F CA -0.865 57.142 58.000 0.013 0.000 0.928 128 F CB 1.928 40.924 39.000 -0.007 0.000 1.189 128 F HN 0.135 nan 8.300 nan 0.000 0.465 129 V N 1.975 121.982 119.914 0.154 0.000 2.525 129 V HA 0.234 4.351 4.120 -0.005 0.000 0.299 129 V C -0.667 175.464 176.094 0.061 0.000 1.034 129 V CA -1.110 61.240 62.300 0.084 0.000 0.863 129 V CB 1.720 33.570 31.823 0.044 0.000 0.999 129 V HN 0.881 nan 8.190 nan 0.000 0.423 130 C N 4.279 123.591 119.300 0.020 0.000 2.634 130 C HA 0.480 4.937 4.460 -0.005 0.000 0.418 130 C C 1.707 176.689 174.990 -0.013 0.000 1.373 130 C CA 1.252 60.255 59.018 -0.025 0.000 1.756 130 C CB -0.568 27.145 27.740 -0.045 0.000 2.589 130 C HN 1.395 nan 8.230 nan 0.000 0.602 131 G N 2.402 111.187 108.800 -0.025 0.000 2.217 131 G HA2 -0.222 3.734 3.960 -0.005 0.000 0.246 131 G HA3 -0.222 3.734 3.960 -0.005 0.000 0.246 131 G C 0.423 175.323 174.900 0.000 0.000 0.990 131 G CA 0.473 45.566 45.100 -0.011 0.000 0.627 131 G HN 0.611 nan 8.290 nan 0.000 0.522 132 V N 0.885 120.806 119.914 0.011 0.000 2.840 132 V HA 0.226 4.343 4.120 -0.005 0.000 0.234 132 V C 1.377 177.491 176.094 0.034 0.000 1.159 132 V CA 1.612 63.923 62.300 0.019 0.000 1.194 132 V CB 0.272 32.106 31.823 0.017 0.000 0.971 132 V HN 0.672 nan 8.190 nan 0.000 0.494 133 N N -0.158 118.582 118.700 0.066 0.000 2.517 133 N HA 0.198 4.935 4.740 -0.005 0.000 0.285 133 N C 0.753 176.398 175.510 0.225 0.000 1.528 133 N CA -0.078 53.036 53.050 0.107 0.000 0.892 133 N CB 0.079 38.600 38.487 0.058 0.000 1.356 133 N HN 0.348 nan 8.380 nan 0.000 0.495 134 L N 0.137 121.414 121.223 0.090 0.000 2.201 134 L HA 0.044 4.381 4.340 -0.005 0.000 0.212 134 L C 1.970 178.853 176.870 0.021 0.000 1.105 134 L CA 0.928 55.723 54.840 -0.075 0.000 0.775 134 L CB -0.125 41.603 42.059 -0.552 0.000 0.913 134 L HN 0.249 nan 8.230 nan 0.000 0.440 135 E N 0.251 120.506 120.200 0.092 0.000 2.401 135 E HA -0.234 4.112 4.350 -0.005 0.000 0.199 135 E C 1.903 178.618 176.600 0.193 0.000 1.023 135 E CA 0.580 57.070 56.400 0.150 0.000 0.859 135 E CB 0.079 29.839 29.700 0.100 0.000 0.780 135 E HN 0.376 nan 8.360 nan 0.000 0.523 136 K N 0.443 121.009 120.400 0.278 0.000 2.296 136 K HA -0.105 4.212 4.320 -0.005 0.000 0.200 136 K C 0.401 177.235 176.600 0.391 0.000 1.048 136 K CA -0.024 56.442 56.287 0.298 0.000 0.966 136 K CB 0.043 32.711 32.500 0.279 0.000 0.754 136 K HN -0.025 nan 8.250 nan 0.000 0.466 137 Y N 2.213 122.701 120.300 0.313 0.000 2.544 137 Y HA -0.006 4.542 4.550 -0.005 0.000 0.330 137 Y C -0.433 175.525 175.900 0.096 0.000 1.136 137 Y CA -0.208 57.948 58.100 0.093 0.000 1.417 137 Y CB 0.460 38.711 38.460 -0.347 0.000 1.229 137 Y HN 0.024 nan 8.280 nan 0.000 0.532 138 S N 4.760 120.012 115.700 -0.747 0.000 2.542 138 S HA 0.300 4.767 4.470 -0.005 0.000 0.293 138 S C 0.357 174.458 174.600 -0.832 0.000 1.089 138 S CA -0.747 57.112 58.200 -0.568 0.000 0.961 138 S CB 1.781 64.840 63.200 -0.236 0.000 1.062 138 S HN 0.797 nan 8.310 nan 0.000 0.483 139 K N 0.779 120.902 120.400 -0.461 0.000 2.442 139 K HA -0.178 4.139 4.320 -0.005 0.000 0.200 139 K C 0.759 177.263 176.600 -0.160 0.000 1.045 139 K CA 1.761 57.903 56.287 -0.241 0.000 0.937 139 K CB -0.523 31.933 32.500 -0.073 0.000 0.757 139 K HN 0.747 nan 8.250 nan 0.000 0.474 140 D N 0.734 121.031 120.400 -0.171 0.000 2.349 140 D HA -0.070 4.567 4.640 -0.005 0.000 0.224 140 D C 0.231 176.490 176.300 -0.068 0.000 1.029 140 D CA 0.052 53.994 54.000 -0.098 0.000 0.879 140 D CB -0.032 40.721 40.800 -0.079 0.000 0.906 140 D HN 0.289 nan 8.370 nan 0.000 0.528 141 M N 1.076 120.630 119.600 -0.078 0.000 2.156 141 M HA 0.127 4.603 4.480 -0.005 0.000 0.345 141 M C 1.041 177.421 176.300 0.133 0.000 1.398 141 M CA -0.407 54.927 55.300 0.058 0.000 1.148 141 M CB 1.511 34.192 32.600 0.135 0.000 1.663 141 M HN -0.326 nan 8.290 nan 0.000 0.464 142 K N 1.995 122.455 120.400 0.100 0.000 2.137 142 K HA 0.158 4.475 4.320 -0.005 0.000 0.202 142 K C 0.129 176.907 176.600 0.297 0.000 1.052 142 K CA 0.775 57.138 56.287 0.127 0.000 0.961 142 K CB 0.308 32.773 32.500 -0.058 0.000 0.741 142 K HN 0.428 nan 8.250 nan 0.000 0.452 143 V N 2.699 122.774 119.914 0.268 0.000 2.407 143 V HA 0.270 4.387 4.120 -0.005 0.000 0.291 143 V C -0.105 176.130 176.094 0.234 0.000 1.018 143 V CA -0.959 61.489 62.300 0.246 0.000 0.842 143 V CB 1.664 33.629 31.823 0.237 0.000 0.996 143 V HN 0.002 nan 8.190 nan 0.000 0.426 144 V N 2.026 122.078 119.914 0.231 0.000 3.158 144 V HA 0.981 5.098 4.120 -0.005 0.000 0.315 144 V C -0.225 176.001 176.094 0.220 0.000 1.148 144 V CA -0.676 61.804 62.300 0.300 0.000 1.042 144 V CB 2.189 34.256 31.823 0.406 0.000 1.101 144 V HN 0.827 nan 8.190 nan 0.000 0.448 145 S N -0.062 115.785 115.700 0.246 0.000 2.548 145 S HA 0.435 4.902 4.470 -0.005 0.000 0.286 145 S C -0.007 174.714 174.600 0.202 0.000 1.098 145 S CA -0.437 57.870 58.200 0.178 0.000 0.930 145 S CB 1.658 64.937 63.200 0.131 0.000 1.070 145 S HN 1.005 nan 8.310 nan 0.000 0.480 146 N N 2.161 120.964 118.700 0.171 0.000 2.268 146 N HA 0.315 5.051 4.740 -0.005 0.000 0.204 146 N C 0.773 176.432 175.510 0.250 0.000 1.124 146 N CA 0.513 53.656 53.050 0.156 0.000 0.838 146 N CB -0.044 38.434 38.487 -0.016 0.000 0.994 146 N HN 0.959 nan 8.380 nan 0.000 0.489 147 A N 0.476 123.421 122.820 0.207 0.000 5.823 147 A HA -0.244 4.073 4.320 -0.005 0.000 0.273 147 A C 0.186 177.883 177.584 0.187 0.000 2.094 147 A CA 0.846 52.978 52.037 0.158 0.000 0.713 147 A CB -1.917 17.148 19.000 0.108 0.000 1.132 147 A HN 0.606 nan 8.150 nan 0.000 0.363 148 S N -1.810 113.923 115.700 0.056 0.000 2.689 148 S HA 0.538 5.005 4.470 -0.005 0.000 0.306 148 S C 1.308 175.764 174.600 -0.240 0.000 1.104 148 S CA 0.362 58.452 58.200 -0.183 0.000 0.973 148 S CB 1.042 64.180 63.200 -0.103 0.000 1.121 148 S HN 2.457 nan 8.310 nan 0.000 0.523 149 C N -0.103 118.911 119.300 -0.478 0.000 2.435 149 C HA 0.042 4.498 4.460 -0.005 0.000 0.279 149 C C 2.379 177.293 174.990 -0.127 0.000 1.321 149 C CA 1.213 60.144 59.018 -0.146 0.000 1.752 149 C CB -2.193 25.540 27.740 -0.012 0.000 1.959 149 C HN 0.889 nan 8.230 nan 0.000 0.500 150 T N 1.481 115.969 114.554 -0.110 0.000 2.812 150 T HA -0.088 4.259 4.350 -0.005 0.000 0.264 150 T C 1.858 176.405 174.700 -0.255 0.000 1.042 150 T CA 2.179 64.093 62.100 -0.309 0.000 1.140 150 T CB -0.718 68.130 68.868 -0.034 0.000 0.870 150 T HN 0.692 nan 8.240 nan 0.000 0.445 151 T N 2.698 117.181 114.554 -0.119 0.000 2.720 151 T HA -0.131 4.215 4.350 -0.005 0.000 0.268 151 T C 1.918 176.576 174.700 -0.071 0.000 1.037 151 T CA 0.967 63.021 62.100 -0.075 0.000 1.144 151 T CB -0.370 68.484 68.868 -0.023 0.000 0.864 151 T HN 0.396 nan 8.240 nan 0.000 0.444 152 N N 0.199 118.877 118.700 -0.037 0.000 2.309 152 N HA -0.070 4.667 4.740 -0.005 0.000 0.182 152 N C 2.078 177.539 175.510 -0.082 0.000 1.018 152 N CA 0.759 53.810 53.050 0.002 0.000 0.876 152 N CB -0.245 38.322 38.487 0.133 0.000 0.972 152 N HN 0.410 nan 8.380 nan 0.000 0.434 153 C N 0.443 119.589 119.300 -0.257 0.000 2.522 153 C HA 0.171 4.628 4.460 -0.005 0.000 0.280 153 C C 2.648 177.522 174.990 -0.194 0.000 1.303 153 C CA -0.131 58.700 59.018 -0.312 0.000 1.709 153 C CB -1.105 26.150 27.740 -0.808 0.000 2.071 153 C HN 0.363 nan 8.230 nan 0.000 0.492 154 L N 1.027 122.134 121.223 -0.193 0.000 2.027 154 L HA 0.003 4.339 4.340 -0.005 0.000 0.206 154 L C 2.872 179.710 176.870 -0.054 0.000 1.074 154 L CA 1.758 56.534 54.840 -0.106 0.000 0.745 154 L CB -0.643 41.361 42.059 -0.092 0.000 0.898 154 L HN 0.446 nan 8.230 nan 0.000 0.433 155 A N 0.256 123.047 122.820 -0.048 0.000 1.902 155 A HA -0.126 4.190 4.320 -0.005 0.000 0.217 155 A C -0.274 177.307 177.584 -0.005 0.000 1.181 155 A CA 1.378 53.401 52.037 -0.023 0.000 0.623 155 A CB -1.729 17.260 19.000 -0.018 0.000 0.818 155 A HN 0.325 nan 8.150 nan 0.000 0.443 156 P HA -0.163 nan 4.420 nan 0.000 0.213 156 P C 1.743 179.056 177.300 0.021 0.000 1.176 156 P CA 1.554 64.661 63.100 0.012 0.000 0.919 156 P CB -0.170 31.541 31.700 0.020 0.000 0.791 157 V N -0.544 119.389 119.914 0.031 0.000 2.490 157 V HA -0.242 3.875 4.120 -0.005 0.000 0.250 157 V C 2.315 178.440 176.094 0.051 0.000 1.061 157 V CA 2.229 64.562 62.300 0.055 0.000 1.064 157 V CB -1.538 30.337 31.823 0.086 0.000 0.670 157 V HN 0.095 nan 8.190 nan 0.000 0.461 158 A N -0.638 122.203 122.820 0.034 0.000 1.968 158 A HA -0.179 4.137 4.320 -0.005 0.000 0.217 158 A C 2.297 179.918 177.584 0.062 0.000 1.169 158 A CA 1.727 53.789 52.037 0.041 0.000 0.638 158 A CB -0.368 18.634 19.000 0.005 0.000 0.812 158 A HN 0.539 nan 8.150 nan 0.000 0.446 159 K N 0.020 120.446 120.400 0.043 0.000 2.026 159 K HA -0.096 4.221 4.320 -0.005 0.000 0.208 159 K C 1.775 178.396 176.600 0.034 0.000 1.048 159 K CA 1.726 58.042 56.287 0.049 0.000 0.929 159 K CB -0.289 32.225 32.500 0.023 0.000 0.713 159 K HN 0.199 nan 8.250 nan 0.000 0.439 160 V N 2.030 121.950 119.914 0.009 0.000 2.261 160 V HA -0.269 3.847 4.120 -0.005 0.000 0.246 160 V C 2.437 178.520 176.094 -0.017 0.000 1.047 160 V CA 1.724 64.004 62.300 -0.032 0.000 1.015 160 V CB -0.452 31.344 31.823 -0.045 0.000 0.642 160 V HN 0.327 nan 8.190 nan 0.000 0.446 161 L N -0.652 120.623 121.223 0.086 0.000 2.012 161 L HA -0.241 4.096 4.340 -0.005 0.000 0.210 161 L C 2.655 179.644 176.870 0.197 0.000 1.073 161 L CA 2.134 57.104 54.840 0.218 0.000 0.748 161 L CB -0.784 41.404 42.059 0.215 0.000 0.891 161 L HN 0.432 nan 8.230 nan 0.000 0.431 162 H N 0.236 119.326 119.070 0.033 0.000 2.357 162 H HA -0.130 4.423 4.556 -0.005 0.000 0.301 162 H C 2.143 177.441 175.328 -0.051 0.000 1.082 162 H CA 1.669 57.725 56.048 0.013 0.000 1.342 162 H CB 0.114 29.881 29.762 0.008 0.000 1.389 162 H HN 0.274 nan 8.280 nan 0.000 0.511 163 E N -0.407 119.714 120.200 -0.131 0.000 2.118 163 E HA -0.155 4.191 4.350 -0.005 0.000 0.195 163 E C 1.762 178.173 176.600 -0.314 0.000 0.992 163 E CA 1.160 57.421 56.400 -0.231 0.000 0.804 163 E CB 0.069 29.672 29.700 -0.162 0.000 0.741 163 E HN 0.591 nan 8.360 nan 0.000 0.458 164 N N -0.899 117.530 118.700 -0.451 0.000 2.439 164 N HA 0.021 4.758 4.740 -0.005 0.000 0.176 164 N C 0.863 175.851 175.510 -0.871 0.000 1.029 164 N CA 0.738 53.311 53.050 -0.794 0.000 0.886 164 N CB 0.364 38.032 38.487 -1.364 0.000 1.057 164 N HN 0.127 nan 8.380 nan 0.000 0.437 165 F N 0.463 120.399 119.950 -0.023 0.000 2.798 165 F HA 0.312 4.835 4.527 -0.006 0.000 0.328 165 F C -0.168 175.648 175.800 0.026 0.000 1.098 165 F CA -0.414 57.588 58.000 0.003 0.000 1.172 165 F CB 0.535 39.548 39.000 0.023 0.000 1.072 165 F HN -0.189 nan 8.300 nan 0.000 0.555 166 E N 2.115 122.403 120.200 0.148 0.000 7.473 166 E HA -0.202 4.145 4.350 -0.005 0.000 0.374 166 E C -0.818 175.978 176.600 0.327 0.000 0.644 166 E CA -0.054 56.470 56.400 0.207 0.000 1.131 166 E CB -0.221 29.545 29.700 0.110 0.000 0.938 166 E HN 0.366 nan 8.360 nan 0.000 0.266 167 I N 6.193 127.028 120.570 0.442 0.000 2.363 167 I HA -0.008 4.158 4.170 -0.005 0.000 0.292 167 I C 1.657 177.847 176.117 0.121 0.000 1.075 167 I CA -0.395 61.017 61.300 0.186 0.000 1.333 167 I CB 0.957 38.986 38.000 0.048 0.000 1.415 167 I HN 0.414 nan 8.210 nan 0.000 0.502 168 V N 5.995 125.977 119.914 0.114 0.000 2.346 168 V HA -0.084 4.033 4.120 -0.005 0.000 0.244 168 V C 0.731 176.856 176.094 0.051 0.000 1.037 168 V CA 1.445 63.793 62.300 0.081 0.000 1.029 168 V CB -0.573 31.298 31.823 0.080 0.000 0.663 168 V HN 0.923 nan 8.190 nan 0.000 0.454 169 E N -1.492 118.745 120.200 0.063 0.000 2.401 169 E HA 0.586 4.932 4.350 -0.005 0.000 0.280 169 E C -0.666 175.972 176.600 0.063 0.000 1.039 169 E CA -0.467 55.960 56.400 0.045 0.000 0.814 169 E CB 1.857 31.584 29.700 0.045 0.000 1.275 169 E HN 0.165 nan 8.360 nan 0.000 0.448 170 G N 0.720 109.544 108.800 0.041 0.000 2.698 170 G HA2 0.579 4.535 3.960 -0.005 0.000 0.293 170 G HA3 0.579 4.535 3.960 -0.005 0.000 0.293 170 G C -1.734 173.179 174.900 0.021 0.000 1.437 170 G CA -0.842 44.282 45.100 0.039 0.000 0.852 170 G HN 0.353 nan 8.290 nan 0.000 0.499 171 L N 1.538 122.770 121.223 0.015 0.000 2.410 171 L HA 0.660 4.997 4.340 -0.005 0.000 0.270 171 L C -0.160 176.702 176.870 -0.013 0.000 0.983 171 L CA -0.743 54.099 54.840 0.003 0.000 0.822 171 L CB 2.323 44.394 42.059 0.020 0.000 1.285 171 L HN 0.538 nan 8.230 nan 0.000 0.409 172 M N 2.260 121.847 119.600 -0.022 0.000 2.528 172 M HA 0.562 5.038 4.480 -0.005 0.000 0.321 172 M C -1.351 174.932 176.300 -0.029 0.000 1.153 172 M CA -0.110 55.174 55.300 -0.026 0.000 0.951 172 M CB 2.260 34.843 32.600 -0.029 0.000 1.705 172 M HN 0.498 nan 8.290 nan 0.000 0.451 173 T N 2.086 116.630 114.554 -0.016 0.000 2.848 173 T HA 0.376 4.723 4.350 -0.005 0.000 0.285 173 T C -0.770 173.944 174.700 0.023 0.000 0.995 173 T CA -0.364 61.731 62.100 -0.008 0.000 0.970 173 T CB 1.576 70.478 68.868 0.056 0.000 0.976 173 T HN 0.716 nan 8.240 nan 0.000 0.441 174 T N 2.475 117.056 114.554 0.044 0.000 2.794 174 T HA 0.511 4.858 4.350 -0.005 0.000 0.280 174 T C -0.424 174.357 174.700 0.135 0.000 0.987 174 T CA -0.520 61.642 62.100 0.103 0.000 0.993 174 T CB 0.431 69.409 68.868 0.182 0.000 0.939 174 T HN 0.315 nan 8.240 nan 0.000 0.449 175 V N 7.402 127.377 119.914 0.103 0.000 2.353 175 V HA 0.302 4.418 4.120 -0.005 0.000 0.264 175 V C 0.198 176.349 176.094 0.095 0.000 1.049 175 V CA -0.711 61.668 62.300 0.132 0.000 0.896 175 V CB 0.164 32.022 31.823 0.059 0.000 1.025 175 V HN 0.809 nan 8.190 nan 0.000 0.475 176 H N 4.105 123.202 119.070 0.046 0.000 2.459 176 H HA 0.666 5.216 4.556 -0.010 0.000 0.332 176 H C 0.188 175.518 175.328 0.003 0.000 1.094 176 H CA -0.243 55.807 56.048 0.003 0.000 1.224 176 H CB 1.909 31.688 29.762 0.029 0.000 1.449 176 H HN 0.710 nan 8.280 nan 0.000 0.484 177 A N 4.012 126.925 122.820 0.155 0.000 2.492 177 A HA 0.252 4.569 4.320 -0.005 0.000 0.236 177 A C 0.590 178.303 177.584 0.215 0.000 1.078 177 A CA 0.089 52.212 52.037 0.143 0.000 0.773 177 A CB -0.256 18.771 19.000 0.046 0.000 1.023 177 A HN 0.657 nan 8.150 nan 0.000 0.504 178 V N 0.347 120.324 119.914 0.104 0.000 3.032 178 V HA 0.493 4.609 4.120 -0.005 0.000 0.307 178 V C 0.528 176.658 176.094 0.061 0.000 1.097 178 V CA 0.365 62.703 62.300 0.063 0.000 1.191 178 V CB -0.004 31.840 31.823 0.036 0.000 0.964 178 V HN 1.371 nan 8.190 nan 0.000 0.494 179 T N 0.248 114.815 114.554 0.021 0.000 2.910 179 T HA 0.763 5.109 4.350 -0.005 0.000 0.287 179 T C 1.057 175.765 174.700 0.013 0.000 1.050 179 T CA -0.318 61.795 62.100 0.022 0.000 1.011 179 T CB 1.598 70.462 68.868 -0.007 0.000 1.195 179 T HN 1.373 nan 8.240 nan 0.000 0.540 180 A N 0.658 123.489 122.820 0.017 0.000 2.024 180 A HA -0.011 4.306 4.320 -0.005 0.000 0.220 180 A C 2.235 179.823 177.584 0.006 0.000 1.164 180 A CA 2.135 54.181 52.037 0.015 0.000 0.643 180 A CB -1.699 17.312 19.000 0.019 0.000 0.806 180 A HN 1.132 nan 8.150 nan 0.000 0.451 181 T N -2.244 112.309 114.554 -0.002 0.000 3.160 181 T HA 0.125 4.471 4.350 -0.005 0.000 0.257 181 T C 0.805 175.504 174.700 -0.003 0.000 1.147 181 T CA 0.275 62.372 62.100 -0.005 0.000 1.064 181 T CB -0.152 68.708 68.868 -0.013 0.000 0.949 181 T HN 0.596 nan 8.240 nan 0.000 0.526 182 Q N 0.552 120.352 119.800 -0.001 0.000 2.171 182 Q HA 0.491 4.828 4.340 -0.005 0.000 0.217 182 Q C -0.442 175.562 176.000 0.006 0.000 0.995 182 Q CA -0.911 54.894 55.803 0.004 0.000 0.979 182 Q CB 0.806 29.546 28.738 0.004 0.000 1.152 182 Q HN 0.085 nan 8.270 nan 0.000 0.525 183 K N 0.888 121.292 120.400 0.007 0.000 2.345 183 K HA 0.201 4.518 4.320 -0.005 0.000 0.255 183 K C 0.627 177.230 176.600 0.006 0.000 0.934 183 K CA -0.205 56.086 56.287 0.005 0.000 0.801 183 K CB 1.767 34.268 32.500 0.002 0.000 1.137 183 K HN 0.791 nan 8.250 nan 0.000 0.424 184 T N -1.766 112.791 114.554 0.005 0.000 2.759 184 T HA -0.087 4.260 4.350 -0.005 0.000 0.269 184 T C 1.253 175.954 174.700 0.002 0.000 1.042 184 T CA 1.113 63.216 62.100 0.005 0.000 1.140 184 T CB -0.400 68.471 68.868 0.005 0.000 0.864 184 T HN 0.438 nan 8.240 nan 0.000 0.455 185 V N -1.939 117.974 119.914 -0.001 0.000 3.102 185 V HA 0.566 4.682 4.120 -0.005 0.000 0.312 185 V C -1.473 174.617 176.094 -0.007 0.000 1.135 185 V CA -1.668 60.630 62.300 -0.004 0.000 1.022 185 V CB 1.701 33.520 31.823 -0.007 0.000 1.056 185 V HN -0.032 nan 8.190 nan 0.000 0.436 186 D N 2.214 122.607 120.400 -0.011 0.000 2.554 186 D HA 0.440 5.076 4.640 -0.005 0.000 0.251 186 D C 0.417 176.700 176.300 -0.027 0.000 1.213 186 D CA 1.752 55.742 54.000 -0.018 0.000 0.900 186 D CB 0.516 41.302 40.800 -0.024 0.000 1.135 186 D HN 1.148 nan 8.370 nan 0.000 0.522 187 G N 1.961 110.745 108.800 -0.028 0.000 2.733 187 G HA2 0.636 4.592 3.960 -0.005 0.000 0.288 187 G HA3 0.636 4.592 3.960 -0.005 0.000 0.288 187 G C -2.860 172.014 174.900 -0.043 0.000 1.373 187 G CA -1.153 43.927 45.100 -0.033 0.000 0.895 187 G HN 0.212 nan 8.290 nan 0.000 0.479 188 P HA 0.338 nan 4.420 nan 0.000 0.271 188 P C -0.529 176.764 177.300 -0.011 0.000 1.216 188 P CA -0.015 63.054 63.100 -0.051 0.000 0.776 188 P CB 1.741 33.412 31.700 -0.047 0.000 0.881 189 S N 1.056 116.765 115.700 0.016 0.000 2.689 189 S HA 0.406 4.873 4.470 -0.005 0.000 0.151 189 S C 0.894 175.597 174.600 0.171 0.000 1.155 189 S CA 0.032 58.275 58.200 0.072 0.000 1.144 189 S CB -0.522 62.719 63.200 0.068 0.000 1.526 189 S HN 0.477 nan 8.310 nan 0.000 0.419 190 A N 3.318 126.229 122.820 0.151 0.000 1.940 190 A HA -0.006 4.311 4.320 -0.005 0.000 0.219 190 A C 1.892 179.642 177.584 0.278 0.000 1.176 190 A CA 1.547 53.736 52.037 0.254 0.000 0.631 190 A CB -0.355 18.736 19.000 0.152 0.000 0.814 190 A HN 0.634 nan 8.150 nan 0.000 0.446 191 K N -0.835 119.653 120.400 0.147 0.000 2.365 191 K HA 0.008 4.325 4.320 -0.005 0.000 0.197 191 K C -0.318 176.310 176.600 0.047 0.000 1.042 191 K CA 0.932 57.261 56.287 0.070 0.000 0.987 191 K CB 0.259 32.781 32.500 0.036 0.000 0.779 191 K HN 0.434 nan 8.250 nan 0.000 0.484 192 D N -1.250 119.222 120.400 0.120 0.000 2.381 192 D HA 0.057 4.693 4.640 -0.005 0.000 0.245 192 D C -0.098 176.344 176.300 0.237 0.000 1.297 192 D CA -0.484 53.572 54.000 0.094 0.000 0.931 192 D CB -0.014 40.812 40.800 0.044 0.000 1.334 192 D HN -0.153 nan 8.370 nan 0.000 0.535 193 W N 2.346 123.640 121.300 -0.009 0.000 2.321 193 W HA -0.084 4.572 4.660 -0.008 0.000 0.306 193 W C 1.975 178.492 176.519 -0.003 0.000 1.217 193 W CA 0.686 58.028 57.345 -0.005 0.000 1.257 193 W CB -0.572 28.886 29.460 -0.003 0.000 1.145 193 W HN 0.434 nan 8.180 nan 0.000 0.509 194 R N -0.750 119.881 120.500 0.219 0.000 2.120 194 R HA -0.073 4.263 4.340 -0.005 0.000 0.234 194 R C 2.443 178.796 176.300 0.088 0.000 1.123 194 R CA 1.348 57.525 56.100 0.128 0.000 0.975 194 R CB -1.091 29.263 30.300 0.089 0.000 0.866 194 R HN 0.240 nan 8.270 nan 0.000 0.446 195 G N -0.083 108.766 108.800 0.081 0.000 2.534 195 G HA2 -0.140 3.817 3.960 -0.005 0.000 0.217 195 G HA3 -0.140 3.817 3.960 -0.005 0.000 0.217 195 G C 1.285 176.212 174.900 0.044 0.000 1.128 195 G CA 0.593 45.722 45.100 0.049 0.000 0.784 195 G HN 0.437 nan 8.290 nan 0.000 0.542 196 G N -0.001 108.832 108.800 0.055 0.000 2.813 196 G HA2 0.068 4.024 3.960 -0.005 0.000 0.209 196 G HA3 0.068 4.024 3.960 -0.005 0.000 0.209 196 G C 0.919 175.828 174.900 0.014 0.000 1.150 196 G CA -0.449 44.666 45.100 0.026 0.000 0.785 196 G HN 0.149 nan 8.290 nan 0.000 0.535 197 R N 0.551 121.066 120.500 0.025 0.000 2.582 197 R HA 0.261 4.598 4.340 -0.005 0.000 0.271 197 R C 0.796 177.105 176.300 0.015 0.000 1.078 197 R CA -0.436 55.674 56.100 0.017 0.000 1.127 197 R CB 0.118 30.436 30.300 0.030 0.000 1.038 197 R HN 0.065 nan 8.270 nan 0.000 0.500 198 G N 0.707 109.512 108.800 0.009 0.000 2.192 198 G HA2 0.116 4.073 3.960 -0.005 0.000 0.258 198 G HA3 0.116 4.073 3.960 -0.005 0.000 0.258 198 G C 1.065 175.973 174.900 0.013 0.000 1.185 198 G CA 0.354 45.458 45.100 0.008 0.000 0.976 198 G HN 0.688 nan 8.290 nan 0.000 0.446 199 A N 3.308 126.136 122.820 0.014 0.000 1.933 199 A HA 0.134 4.451 4.320 -0.005 0.000 0.218 199 A C 2.665 180.260 177.584 0.017 0.000 1.175 199 A CA 2.170 54.218 52.037 0.018 0.000 0.628 199 A CB -0.298 18.712 19.000 0.016 0.000 0.814 199 A HN 1.306 nan 8.150 nan 0.000 0.444 200 A N -1.325 121.502 122.820 0.012 0.000 2.167 200 A HA 0.012 4.329 4.320 -0.005 0.000 0.214 200 A C 1.914 179.503 177.584 0.007 0.000 1.151 200 A CA 1.192 53.235 52.037 0.009 0.000 0.735 200 A CB -0.250 18.753 19.000 0.005 0.000 0.802 200 A HN 0.639 nan 8.150 nan 0.000 0.467 201 Q N -0.552 119.253 119.800 0.008 0.000 2.396 201 Q HA 0.142 4.479 4.340 -0.005 0.000 0.209 201 Q C -0.440 175.565 176.000 0.008 0.000 0.906 201 Q CA 0.095 55.901 55.803 0.006 0.000 0.927 201 Q CB 0.399 29.139 28.738 0.005 0.000 1.069 201 Q HN 0.476 nan 8.270 nan 0.000 0.523 202 N N 0.078 118.787 118.700 0.015 0.000 2.265 202 N HA 0.393 5.130 4.740 -0.005 0.000 0.300 202 N C -1.188 174.339 175.510 0.028 0.000 1.148 202 N CA -0.473 52.590 53.050 0.021 0.000 0.772 202 N CB 1.937 40.441 38.487 0.029 0.000 1.434 202 N HN -0.032 nan 8.380 nan 0.000 0.481 203 I N 2.051 122.636 120.570 0.025 0.000 2.325 203 I HA 0.350 4.517 4.170 -0.005 0.000 0.291 203 I C 0.027 176.204 176.117 0.100 0.000 1.019 203 I CA -0.254 61.071 61.300 0.042 0.000 1.302 203 I CB 0.761 38.740 38.000 -0.036 0.000 1.401 203 I HN 0.241 nan 8.210 nan 0.000 0.485 204 I N 8.594 129.254 120.570 0.150 0.000 2.390 204 I HA 0.320 4.487 4.170 -0.005 0.000 0.283 204 I C -2.338 173.894 176.117 0.191 0.000 1.016 204 I CA -2.118 59.267 61.300 0.142 0.000 1.151 204 I CB 1.484 39.533 38.000 0.083 0.000 1.293 204 I HN 0.217 nan 8.210 nan 0.000 0.458 205 P HA 0.034 nan 4.420 nan 0.000 0.265 205 P C -0.429 176.845 177.300 -0.043 0.000 1.187 205 P CA 0.318 63.432 63.100 0.023 0.000 0.766 205 P CB 0.787 32.501 31.700 0.023 0.000 0.820 206 S N 0.987 116.608 115.700 -0.131 0.000 2.625 206 S HA 0.630 5.097 4.470 -0.005 0.000 0.271 206 S C -0.596 173.928 174.600 -0.127 0.000 1.161 206 S CA -0.534 57.607 58.200 -0.098 0.000 0.820 206 S CB 0.727 63.879 63.200 -0.080 0.000 1.137 206 S HN 0.430 nan 8.310 nan 0.000 0.470 207 S N 0.872 116.514 115.700 -0.096 0.000 2.713 207 S HA 0.836 5.303 4.470 -0.005 0.000 0.277 207 S C -0.226 174.328 174.600 -0.076 0.000 1.168 207 S CA -0.417 57.729 58.200 -0.090 0.000 0.994 207 S CB 1.404 64.561 63.200 -0.072 0.000 1.054 207 S HN 0.945 nan 8.310 nan 0.000 0.555 208 T N -1.133 113.384 114.554 -0.061 0.000 3.159 208 T HA 0.525 4.872 4.350 -0.005 0.000 0.343 208 T C 0.465 175.143 174.700 -0.037 0.000 1.364 208 T CA -0.104 61.972 62.100 -0.040 0.000 1.102 208 T CB 0.862 69.717 68.868 -0.021 0.000 1.263 208 T HN 0.971 nan 8.240 nan 0.000 0.477 209 G N 1.568 110.350 108.800 -0.030 0.000 3.042 209 G HA2 0.395 4.352 3.960 -0.005 0.000 0.212 209 G HA3 0.395 4.352 3.960 -0.005 0.000 0.212 209 G C 1.558 176.442 174.900 -0.027 0.000 1.166 209 G CA 0.703 45.786 45.100 -0.028 0.000 0.767 209 G HN 0.992 nan 8.290 nan 0.000 0.546 210 A N 1.391 124.196 122.820 -0.026 0.000 1.892 210 A HA 0.098 4.414 4.320 -0.005 0.000 0.218 210 A C 2.733 180.295 177.584 -0.038 0.000 1.188 210 A CA 2.384 54.402 52.037 -0.032 0.000 0.631 210 A CB -0.675 18.305 19.000 -0.033 0.000 0.822 210 A HN 0.729 nan 8.150 nan 0.000 0.447 211 A N -0.671 122.127 122.820 -0.037 0.000 1.970 211 A HA -0.055 4.262 4.320 -0.005 0.000 0.216 211 A C 2.100 179.662 177.584 -0.037 0.000 1.170 211 A CA 1.710 53.724 52.037 -0.038 0.000 0.645 211 A CB -0.392 18.587 19.000 -0.035 0.000 0.816 211 A HN 0.585 nan 8.150 nan 0.000 0.447 212 K N 0.219 120.599 120.400 -0.034 0.000 2.009 212 K HA -0.143 4.173 4.320 -0.005 0.000 0.210 212 K C 2.090 178.670 176.600 -0.033 0.000 1.049 212 K CA 1.483 57.751 56.287 -0.032 0.000 0.929 212 K CB -0.412 32.071 32.500 -0.029 0.000 0.714 212 K HN 0.309 nan 8.250 nan 0.000 0.440 213 A N 0.932 123.733 122.820 -0.031 0.000 2.024 213 A HA -0.094 4.222 4.320 -0.005 0.000 0.220 213 A C 2.213 179.774 177.584 -0.038 0.000 1.164 213 A CA 1.535 53.553 52.037 -0.032 0.000 0.643 213 A CB -0.547 18.438 19.000 -0.025 0.000 0.806 213 A HN 0.224 nan 8.150 nan 0.000 0.451 214 V N -0.140 119.750 119.914 -0.040 0.000 2.490 214 V HA -0.199 3.917 4.120 -0.005 0.000 0.250 214 V C 2.714 178.779 176.094 -0.048 0.000 1.061 214 V CA 1.790 64.064 62.300 -0.043 0.000 1.064 214 V CB -1.260 30.536 31.823 -0.045 0.000 0.670 214 V HN 0.632 nan 8.190 nan 0.000 0.461 215 G N -0.378 108.393 108.800 -0.048 0.000 2.470 215 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.220 215 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.220 215 G C 1.651 176.524 174.900 -0.045 0.000 1.121 215 G CA 0.675 45.746 45.100 -0.049 0.000 0.766 215 G HN 0.509 nan 8.290 nan 0.000 0.553 216 K N -0.399 119.972 120.400 -0.048 0.000 2.166 216 K HA 0.166 4.483 4.320 -0.005 0.000 0.201 216 K C 2.395 178.950 176.600 -0.075 0.000 1.052 216 K CA 0.301 56.553 56.287 -0.058 0.000 0.969 216 K CB 0.147 32.611 32.500 -0.060 0.000 0.761 216 K HN 0.171 nan 8.250 nan 0.000 0.459 217 V N 1.492 121.363 119.914 -0.070 0.000 2.591 217 V HA -0.033 4.083 4.120 -0.005 0.000 0.249 217 V C 1.027 177.094 176.094 -0.046 0.000 1.053 217 V CA 1.081 63.336 62.300 -0.075 0.000 1.068 217 V CB -0.104 31.686 31.823 -0.056 0.000 0.689 217 V HN 0.200 nan 8.190 nan 0.000 0.462 218 I N 0.648 121.196 120.570 -0.035 0.000 2.555 218 I HA 0.232 4.399 4.170 -0.005 0.000 0.275 218 I C -1.873 174.229 176.117 -0.025 0.000 1.082 218 I CA -1.547 59.742 61.300 -0.017 0.000 1.167 218 I CB 1.772 39.763 38.000 -0.014 0.000 1.312 218 I HN 0.096 nan 8.210 nan 0.000 0.493 219 P HA -0.189 nan 4.420 nan 0.000 0.218 219 P C 1.264 178.555 177.300 -0.014 0.000 1.146 219 P CA 1.229 64.319 63.100 -0.018 0.000 0.813 219 P CB 0.275 31.969 31.700 -0.011 0.000 0.778 220 E N -0.893 119.310 120.200 0.004 0.000 2.338 220 E HA -0.059 4.287 4.350 -0.005 0.000 0.197 220 E C 1.225 177.779 176.600 -0.078 0.000 1.007 220 E CA 0.469 56.879 56.400 0.017 0.000 0.849 220 E CB -0.323 29.461 29.700 0.140 0.000 0.774 220 E HN 0.272 nan 8.360 nan 0.000 0.506 221 L N 0.564 121.710 121.223 -0.128 0.000 2.667 221 L HA 0.130 4.466 4.340 -0.005 0.000 0.232 221 L C 0.246 177.061 176.870 -0.092 0.000 1.138 221 L CA -0.427 54.311 54.840 -0.171 0.000 0.921 221 L CB 0.169 42.110 42.059 -0.197 0.000 1.180 221 L HN -0.039 nan 8.230 nan 0.000 0.487 222 D N 0.694 121.058 120.400 -0.060 0.000 2.434 222 D HA 0.247 4.884 4.640 -0.005 0.000 0.252 222 D C 1.313 177.592 176.300 -0.036 0.000 1.185 222 D CA 1.449 55.424 54.000 -0.042 0.000 0.886 222 D CB 0.696 41.478 40.800 -0.030 0.000 1.148 222 D HN 0.288 nan 8.370 nan 0.000 0.483 223 G N 3.666 112.446 108.800 -0.033 0.000 2.179 223 G HA2 -0.337 3.620 3.960 -0.005 0.000 0.260 223 G HA3 -0.337 3.620 3.960 -0.005 0.000 0.260 223 G C 0.941 175.825 174.900 -0.025 0.000 0.977 223 G CA 0.514 45.599 45.100 -0.025 0.000 0.641 223 G HN 0.588 nan 8.290 nan 0.000 0.533 224 K N -1.102 119.276 120.400 -0.036 0.000 2.358 224 K HA 0.486 4.803 4.320 -0.005 0.000 0.197 224 K C -0.134 176.450 176.600 -0.026 0.000 1.025 224 K CA 0.094 56.362 56.287 -0.032 0.000 1.104 224 K CB 0.719 33.186 32.500 -0.054 0.000 0.855 224 K HN 0.263 nan 8.250 nan 0.000 0.531 225 L N -0.412 120.793 121.223 -0.030 0.000 2.445 225 L HA 0.429 4.766 4.340 -0.005 0.000 0.262 225 L C -0.445 176.410 176.870 -0.025 0.000 0.974 225 L CA -0.320 54.504 54.840 -0.026 0.000 0.822 225 L CB 2.292 44.330 42.059 -0.035 0.000 1.339 225 L HN -0.190 nan 8.230 nan 0.000 0.409 226 T N 0.176 114.716 114.554 -0.022 0.000 2.739 226 T HA 0.894 5.241 4.350 -0.005 0.000 0.303 226 T C -0.879 173.803 174.700 -0.030 0.000 1.389 226 T CA 0.122 62.206 62.100 -0.027 0.000 1.001 226 T CB 1.814 70.668 68.868 -0.025 0.000 1.436 226 T HN 0.978 nan 8.240 nan 0.000 0.500 227 G N 0.705 109.481 108.800 -0.040 0.000 2.494 227 G HA2 0.649 4.606 3.960 -0.005 0.000 0.308 227 G HA3 0.649 4.606 3.960 -0.005 0.000 0.308 227 G C -1.482 173.372 174.900 -0.076 0.000 1.263 227 G CA -0.143 44.927 45.100 -0.051 0.000 0.840 227 G HN 1.073 nan 8.290 nan 0.000 0.479 228 M N -1.875 117.661 119.600 -0.106 0.000 3.213 228 M HA 0.906 5.382 4.480 -0.005 0.000 0.278 228 M C -1.126 175.064 176.300 -0.184 0.000 1.332 228 M CA -0.981 54.219 55.300 -0.165 0.000 0.810 228 M CB 1.738 34.191 32.600 -0.244 0.000 1.676 228 M HN 1.739 nan 8.290 nan 0.000 0.463 229 A N 0.522 123.195 122.820 -0.245 0.000 2.454 229 A HA 0.893 5.210 4.320 -0.005 0.000 0.302 229 A C -2.067 175.328 177.584 -0.315 0.000 1.079 229 A CA -0.514 51.423 52.037 -0.167 0.000 0.731 229 A CB 1.360 20.327 19.000 -0.055 0.000 1.299 229 A HN 0.664 nan 8.150 nan 0.000 0.413 230 F N 2.088 122.059 119.950 0.034 0.000 2.427 230 F HA 0.456 4.979 4.527 -0.006 0.000 0.348 230 F C 0.613 176.436 175.800 0.038 0.000 1.125 230 F CA -0.570 57.444 58.000 0.023 0.000 0.989 230 F CB 1.595 40.605 39.000 0.016 0.000 1.165 230 F HN 0.429 nan 8.300 nan 0.000 0.442 231 R N 3.094 123.699 120.500 0.174 0.000 2.347 231 R HA 0.520 4.857 4.340 -0.005 0.000 0.304 231 R C -0.397 175.977 176.300 0.123 0.000 1.072 231 R CA -0.334 55.840 56.100 0.123 0.000 0.980 231 R CB 0.919 31.248 30.300 0.049 0.000 0.986 231 R HN 0.510 nan 8.270 nan 0.000 0.448 232 V N 0.257 120.236 119.914 0.109 0.000 3.046 232 V HA 0.566 4.683 4.120 -0.005 0.000 0.316 232 V C -2.424 173.703 176.094 0.054 0.000 1.104 232 V CA -2.715 59.627 62.300 0.072 0.000 1.006 232 V CB 2.361 34.221 31.823 0.061 0.000 1.058 232 V HN 0.450 nan 8.190 nan 0.000 0.440 233 P HA 0.237 nan 4.420 nan 0.000 0.225 233 P C -0.239 177.073 177.300 0.021 0.000 1.768 233 P CA 0.319 63.434 63.100 0.025 0.000 0.943 233 P CB -0.683 31.026 31.700 0.015 0.000 1.936 234 T N -2.932 111.639 114.554 0.028 0.000 2.887 234 T HA 0.459 4.806 4.350 -0.005 0.000 0.288 234 T C -2.121 172.586 174.700 0.012 0.000 1.021 234 T CA -2.403 59.706 62.100 0.017 0.000 1.000 234 T CB 2.286 71.169 68.868 0.025 0.000 1.034 234 T HN -0.148 nan 8.240 nan 0.000 0.467 235 P HA 0.136 nan 4.420 nan 0.000 0.227 235 P C 0.027 177.314 177.300 -0.021 0.000 1.161 235 P CA 0.587 63.675 63.100 -0.020 0.000 0.788 235 P CB 0.101 31.772 31.700 -0.049 0.000 0.822 236 N N -1.781 116.902 118.700 -0.029 0.000 3.127 236 N HA 0.297 5.034 4.740 -0.005 0.000 0.239 236 N C -1.939 173.554 175.510 -0.028 0.000 1.407 236 N CA -0.358 52.677 53.050 -0.026 0.000 0.891 236 N CB 1.004 39.464 38.487 -0.045 0.000 1.447 236 N HN -0.274 nan 8.380 nan 0.000 0.507 237 V N 0.179 120.060 119.914 -0.055 0.000 3.322 237 V HA -0.087 4.030 4.120 -0.005 0.000 0.477 237 V C -0.644 175.372 176.094 -0.131 0.000 0.682 237 V CA 0.362 62.628 62.300 -0.057 0.000 2.020 237 V CB -1.415 30.450 31.823 0.071 0.000 2.473 237 V HN 0.787 nan 8.190 nan 0.000 0.500 238 S N 2.505 117.956 115.700 -0.414 0.000 2.715 238 S HA 0.928 5.395 4.470 -0.005 0.000 0.307 238 S C -0.514 173.869 174.600 -0.362 0.000 1.119 238 S CA -0.293 57.585 58.200 -0.537 0.000 0.937 238 S CB 2.554 65.067 63.200 -1.145 0.000 1.150 238 S HN 1.637 nan 8.310 nan 0.000 0.521 239 V N 1.495 121.278 119.914 -0.218 0.000 2.777 239 V HA 0.547 4.664 4.120 -0.005 0.000 0.306 239 V C -1.201 174.851 176.094 -0.070 0.000 1.112 239 V CA -0.490 61.650 62.300 -0.267 0.000 0.917 239 V CB 1.791 33.143 31.823 -0.786 0.000 1.018 239 V HN 0.666 nan 8.190 nan 0.000 0.426 240 V N 5.462 125.370 119.914 -0.010 0.000 2.498 240 V HA 0.441 4.558 4.120 -0.005 0.000 0.279 240 V C -0.298 175.730 176.094 -0.109 0.000 1.048 240 V CA -0.050 62.238 62.300 -0.021 0.000 0.967 240 V CB 1.706 33.505 31.823 -0.041 0.000 0.988 240 V HN 0.964 nan 8.190 nan 0.000 0.473 241 D N 4.920 125.275 120.400 -0.075 0.000 2.454 241 D HA 0.303 4.939 4.640 -0.005 0.000 0.247 241 D C -1.023 175.242 176.300 -0.058 0.000 1.129 241 D CA -0.437 53.510 54.000 -0.089 0.000 0.877 241 D CB 1.416 42.171 40.800 -0.076 0.000 1.082 241 D HN 0.320 nan 8.370 nan 0.000 0.537 242 L N 3.450 124.640 121.223 -0.054 0.000 2.272 242 L HA 0.557 4.894 4.340 -0.005 0.000 0.289 242 L C -0.643 176.191 176.870 -0.061 0.000 1.032 242 L CA -0.014 54.803 54.840 -0.038 0.000 0.810 242 L CB 1.661 43.713 42.059 -0.011 0.000 1.205 242 L HN 0.245 nan 8.230 nan 0.000 0.422 243 T N 4.738 119.242 114.554 -0.082 0.000 2.771 243 T HA 0.620 4.966 4.350 -0.005 0.000 0.281 243 T C -0.927 173.699 174.700 -0.123 0.000 0.982 243 T CA -0.358 61.636 62.100 -0.177 0.000 0.978 243 T CB 1.420 70.168 68.868 -0.199 0.000 0.930 243 T HN 0.459 nan 8.240 nan 0.000 0.447 244 V N 3.602 123.437 119.914 -0.132 0.000 2.888 244 V HA 0.611 4.728 4.120 -0.005 0.000 0.309 244 V C -0.943 175.231 176.094 0.134 0.000 1.114 244 V CA -1.158 61.158 62.300 0.026 0.000 0.940 244 V CB 2.277 34.121 31.823 0.036 0.000 1.021 244 V HN 0.823 nan 8.190 nan 0.000 0.426 245 R N 5.188 125.828 120.500 0.232 0.000 2.207 245 R HA 0.649 4.985 4.340 -0.005 0.000 0.334 245 R C -1.133 175.271 176.300 0.173 0.000 1.013 245 R CA -0.416 55.856 56.100 0.287 0.000 0.858 245 R CB 0.840 31.280 30.300 0.233 0.000 1.094 245 R HN 0.724 nan 8.270 nan 0.000 0.457 246 L N 2.723 124.040 121.223 0.157 0.000 2.360 246 L HA 0.410 4.746 4.340 -0.005 0.000 0.271 246 L C 1.548 178.496 176.870 0.130 0.000 1.057 246 L CA -0.455 54.473 54.840 0.146 0.000 0.803 246 L CB 1.732 43.858 42.059 0.111 0.000 1.207 246 L HN 0.867 nan 8.230 nan 0.000 0.445 247 G N 0.890 109.777 108.800 0.146 0.000 2.453 247 G HA2 -0.074 3.882 3.960 -0.005 0.000 0.215 247 G HA3 -0.074 3.882 3.960 -0.005 0.000 0.215 247 G C 0.493 175.456 174.900 0.106 0.000 1.147 247 G CA 0.131 45.299 45.100 0.113 0.000 0.802 247 G HN 0.556 nan 8.290 nan 0.000 0.535 248 K N 1.143 121.631 120.400 0.146 0.000 2.221 248 K HA 0.347 4.664 4.320 -0.005 0.000 0.258 248 K C -0.577 176.091 176.600 0.114 0.000 0.944 248 K CA -0.584 55.787 56.287 0.139 0.000 0.823 248 K CB 1.501 34.116 32.500 0.191 0.000 1.113 248 K HN 0.061 nan 8.250 nan 0.000 0.431 249 E N 2.235 122.481 120.200 0.075 0.000 2.392 249 E HA 0.113 4.460 4.350 -0.005 0.000 0.264 249 E C -0.295 176.319 176.600 0.022 0.000 1.024 249 E CA -0.119 56.305 56.400 0.039 0.000 0.903 249 E CB 0.558 30.280 29.700 0.036 0.000 0.963 249 E HN 0.760 nan 8.360 nan 0.000 0.432 250 C N 0.108 119.379 119.300 -0.049 0.000 3.306 250 C HA 0.648 5.104 4.460 -0.005 0.000 0.335 250 C C -0.205 174.732 174.990 -0.088 0.000 1.382 250 C CA -0.958 57.997 59.018 -0.105 0.000 1.254 250 C CB 0.915 28.418 27.740 -0.395 0.000 1.555 250 C HN 0.776 nan 8.230 nan 0.000 0.463 251 S N -0.287 115.375 115.700 -0.064 0.000 2.722 251 S HA 0.556 5.022 4.470 -0.005 0.000 0.292 251 S C 0.184 174.781 174.600 -0.005 0.000 1.135 251 S CA -0.329 57.872 58.200 0.003 0.000 1.003 251 S CB 0.904 64.126 63.200 0.036 0.000 1.067 251 S HN 1.183 nan 8.310 nan 0.000 0.546 252 Y N 1.005 121.288 120.300 -0.028 0.000 2.242 252 Y HA -0.040 4.506 4.550 -0.006 0.000 0.291 252 Y C 1.510 177.441 175.900 0.051 0.000 1.137 252 Y CA 1.888 59.992 58.100 0.006 0.000 1.181 252 Y CB -0.572 37.907 38.460 0.031 0.000 0.989 252 Y HN 0.717 nan 8.280 nan 0.000 0.527 253 D N -0.061 120.372 120.400 0.056 0.000 2.218 253 D HA -0.162 4.474 4.640 -0.005 0.000 0.204 253 D C 1.573 177.864 176.300 -0.016 0.000 0.976 253 D CA 1.467 55.480 54.000 0.022 0.000 0.853 253 D CB -0.243 40.600 40.800 0.071 0.000 0.939 253 D HN 0.435 nan 8.370 nan 0.000 0.481 254 D N -0.058 120.333 120.400 -0.015 0.000 2.149 254 D HA -0.038 4.598 4.640 -0.005 0.000 0.201 254 D C 2.258 178.604 176.300 0.077 0.000 0.972 254 D CA 0.326 54.360 54.000 0.056 0.000 0.835 254 D CB -0.097 40.779 40.800 0.127 0.000 0.966 254 D HN 0.285 nan 8.370 nan 0.000 0.476 255 I N 0.776 121.279 120.570 -0.112 0.000 2.226 255 I HA -0.246 3.921 4.170 -0.005 0.000 0.245 255 I C 2.221 178.207 176.117 -0.219 0.000 1.100 255 I CA 1.105 62.326 61.300 -0.133 0.000 1.374 255 I CB -0.067 37.739 38.000 -0.324 0.000 1.057 255 I HN -0.123 nan 8.210 nan 0.000 0.413 256 K N 0.892 121.150 120.400 -0.236 0.000 2.057 256 K HA -0.137 4.180 4.320 -0.005 0.000 0.207 256 K C 2.223 178.775 176.600 -0.080 0.000 1.049 256 K CA 1.586 57.850 56.287 -0.039 0.000 0.931 256 K CB -0.308 32.273 32.500 0.136 0.000 0.714 256 K HN 0.322 nan 8.250 nan 0.000 0.440 257 A N 0.995 123.771 122.820 -0.074 0.000 1.898 257 A HA -0.074 4.242 4.320 -0.005 0.000 0.216 257 A C 2.321 179.827 177.584 -0.130 0.000 1.181 257 A CA 1.762 53.738 52.037 -0.101 0.000 0.620 257 A CB -0.745 18.230 19.000 -0.042 0.000 0.819 257 A HN 0.324 nan 8.150 nan 0.000 0.442 258 A N -0.913 121.858 122.820 -0.082 0.000 1.930 258 A HA -0.074 4.243 4.320 -0.005 0.000 0.217 258 A C 2.176 179.659 177.584 -0.168 0.000 1.175 258 A CA 1.796 53.770 52.037 -0.105 0.000 0.627 258 A CB -0.429 18.538 19.000 -0.055 0.000 0.815 258 A HN 0.437 nan 8.150 nan 0.000 0.443 259 M N -0.611 118.840 119.600 -0.249 0.000 2.156 259 M HA -0.067 4.410 4.480 -0.005 0.000 0.264 259 M C 2.126 178.287 176.300 -0.231 0.000 1.067 259 M CA 1.732 56.860 55.300 -0.287 0.000 1.131 259 M CB -1.063 31.149 32.600 -0.645 0.000 1.368 259 M HN 0.519 nan 8.290 nan 0.000 0.416 260 K N 0.485 120.605 120.400 -0.467 0.000 2.032 260 K HA -0.138 4.179 4.320 -0.005 0.000 0.209 260 K C 2.003 178.428 176.600 -0.292 0.000 1.048 260 K CA 1.720 57.615 56.287 -0.652 0.000 0.927 260 K CB -0.086 31.875 32.500 -0.897 0.000 0.712 260 K HN 0.227 nan 8.250 nan 0.000 0.441 261 A N 0.916 123.602 122.820 -0.222 0.000 1.892 261 A HA -0.182 4.134 4.320 -0.005 0.000 0.218 261 A C 2.311 179.833 177.584 -0.104 0.000 1.188 261 A CA 2.206 54.160 52.037 -0.139 0.000 0.631 261 A CB -0.928 18.001 19.000 -0.119 0.000 0.822 261 A HN 0.509 nan 8.150 nan 0.000 0.447 262 A N -0.106 122.654 122.820 -0.101 0.000 2.014 262 A HA 0.032 4.349 4.320 -0.005 0.000 0.218 262 A C 2.390 179.953 177.584 -0.035 0.000 1.163 262 A CA 1.898 53.896 52.037 -0.064 0.000 0.652 262 A CB -0.739 18.224 19.000 -0.063 0.000 0.808 262 A HN 0.991 nan 8.150 nan 0.000 0.449 263 S N -0.296 115.387 115.700 -0.028 0.000 2.461 263 S HA -0.067 4.400 4.470 -0.005 0.000 0.228 263 S C 1.402 176.009 174.600 0.011 0.000 1.005 263 S CA 1.108 59.321 58.200 0.021 0.000 0.942 263 S CB -0.283 62.967 63.200 0.083 0.000 0.776 263 S HN 0.653 nan 8.310 nan 0.000 0.514 264 E N 0.886 121.072 120.200 -0.023 0.000 2.435 264 E HA 0.193 4.539 4.350 -0.005 0.000 0.195 264 E C 1.377 177.966 176.600 -0.019 0.000 1.029 264 E CA 0.480 56.867 56.400 -0.022 0.000 0.865 264 E CB 0.175 29.848 29.700 -0.045 0.000 0.833 264 E HN 0.712 nan 8.360 nan 0.000 0.510 265 G N 0.917 109.704 108.800 -0.022 0.000 2.825 265 G HA2 0.023 3.980 3.960 -0.005 0.000 0.191 265 G HA3 0.023 3.980 3.960 -0.005 0.000 0.191 265 G C -1.583 173.308 174.900 -0.014 0.000 1.708 265 G CA -0.255 44.833 45.100 -0.019 0.000 0.813 265 G HN -0.045 nan 8.290 nan 0.000 0.799 266 P HA 0.028 nan 4.420 nan 0.000 0.219 266 P C 1.090 178.386 177.300 -0.007 0.000 1.146 266 P CA 0.986 64.079 63.100 -0.013 0.000 0.808 266 P CB 0.227 31.916 31.700 -0.019 0.000 0.779 267 L N -0.847 120.373 121.223 -0.005 0.000 2.872 267 L HA 0.239 4.576 4.340 -0.005 0.000 0.245 267 L C 0.864 177.744 176.870 0.017 0.000 1.211 267 L CA -0.597 54.246 54.840 0.006 0.000 1.013 267 L CB -0.244 41.820 42.059 0.007 0.000 1.326 267 L HN -0.067 nan 8.230 nan 0.000 0.525 268 Q N 1.066 120.874 119.800 0.014 0.000 2.286 268 Q HA 0.218 4.555 4.340 -0.005 0.000 0.290 268 Q C 1.260 177.277 176.000 0.028 0.000 1.049 268 Q CA 1.338 57.155 55.803 0.023 0.000 0.923 268 Q CB 0.732 29.478 28.738 0.015 0.000 1.183 268 Q HN 0.412 nan 8.270 nan 0.000 0.383 269 G N 2.151 110.976 108.800 0.042 0.000 2.234 269 G HA2 -0.279 3.678 3.960 -0.005 0.000 0.260 269 G HA3 -0.279 3.678 3.960 -0.005 0.000 0.260 269 G C 0.468 175.395 174.900 0.045 0.000 0.987 269 G CA 0.371 45.496 45.100 0.043 0.000 0.625 269 G HN 0.598 nan 8.290 nan 0.000 0.532 270 V N -0.389 119.551 119.914 0.043 0.000 2.743 270 V HA 0.493 4.610 4.120 -0.005 0.000 0.237 270 V C 0.938 177.071 176.094 0.065 0.000 1.113 270 V CA 1.338 63.665 62.300 0.044 0.000 1.141 270 V CB 0.434 32.273 31.823 0.026 0.000 0.873 270 V HN 0.396 nan 8.190 nan 0.000 0.486 271 L N 1.117 122.381 121.223 0.068 0.000 2.287 271 L HA 0.799 5.135 4.340 -0.005 0.000 0.287 271 L C 0.186 177.132 176.870 0.127 0.000 1.022 271 L CA 0.162 55.058 54.840 0.093 0.000 0.814 271 L CB 0.784 42.888 42.059 0.075 0.000 1.217 271 L HN 0.142 nan 8.230 nan 0.000 0.420 272 G N 3.199 112.099 108.800 0.167 0.000 2.491 272 G HA2 0.449 4.406 3.960 -0.005 0.000 0.327 272 G HA3 0.449 4.406 3.960 -0.005 0.000 0.327 272 G C -2.092 172.991 174.900 0.306 0.000 1.189 272 G CA -0.377 44.849 45.100 0.211 0.000 0.956 272 G HN 0.598 nan 8.290 nan 0.000 0.491 273 Y N -0.468 119.943 120.300 0.185 0.000 2.433 273 Y HA 0.611 5.159 4.550 -0.004 0.000 0.337 273 Y C -0.357 175.680 175.900 0.228 0.000 1.026 273 Y CA -0.644 57.600 58.100 0.239 0.000 1.037 273 Y CB 2.516 41.073 38.460 0.162 0.000 1.245 273 Y HN 0.766 nan 8.280 nan 0.000 0.443 274 T N 3.888 118.310 114.554 -0.220 0.000 2.900 274 T HA 0.387 4.733 4.350 -0.005 0.000 0.303 274 T C -0.579 173.979 174.700 -0.236 0.000 1.142 274 T CA -0.483 61.566 62.100 -0.084 0.000 1.007 274 T CB 1.576 70.502 68.868 0.097 0.000 1.156 274 T HN 0.831 nan 8.240 nan 0.000 0.490 275 E N 1.408 121.578 120.200 -0.050 0.000 2.660 275 E HA 0.185 4.532 4.350 -0.005 0.000 0.216 275 E C -0.679 175.937 176.600 0.028 0.000 0.986 275 E CA -0.420 55.978 56.400 -0.003 0.000 1.037 275 E CB 0.600 30.354 29.700 0.091 0.000 1.041 275 E HN 0.530 nan 8.360 nan 0.000 0.480 276 D N 1.130 121.546 120.400 0.027 0.000 2.423 276 D HA 0.080 4.717 4.640 -0.005 0.000 0.255 276 D C 0.092 176.403 176.300 0.019 0.000 1.174 276 D CA -0.142 53.868 54.000 0.017 0.000 1.008 276 D CB 0.640 41.437 40.800 -0.006 0.000 1.101 276 D HN -0.132 nan 8.370 nan 0.000 0.516 277 D N 0.916 121.317 120.400 0.001 0.000 2.713 277 D HA 0.098 4.734 4.640 -0.005 0.000 0.229 277 D C -0.059 176.225 176.300 -0.026 0.000 1.136 277 D CA -0.066 53.937 54.000 0.004 0.000 1.010 277 D CB -0.033 40.764 40.800 -0.004 0.000 1.084 277 D HN 0.089 nan 8.370 nan 0.000 0.495 278 V N -0.880 119.023 119.914 -0.018 0.000 2.686 278 V HA 0.599 4.716 4.120 -0.005 0.000 0.295 278 V C 0.621 176.635 176.094 -0.132 0.000 1.057 278 V CA -0.715 61.505 62.300 -0.133 0.000 1.012 278 V CB 1.385 33.116 31.823 -0.154 0.000 1.006 278 V HN 0.082 nan 8.190 nan 0.000 0.477 279 V N 0.783 120.529 119.914 -0.280 0.000 3.181 279 V HA 0.639 4.756 4.120 -0.005 0.000 0.314 279 V C 1.373 177.144 176.094 -0.537 0.000 1.173 279 V CA 0.074 62.225 62.300 -0.247 0.000 1.052 279 V CB 1.008 32.778 31.823 -0.090 0.000 1.123 279 V HN 1.162 nan 8.190 nan 0.000 0.454 280 S N -0.974 114.501 115.700 -0.376 0.000 2.400 280 S HA -0.196 4.271 4.470 -0.005 0.000 0.232 280 S C 1.681 176.172 174.600 -0.183 0.000 1.025 280 S CA 1.776 59.813 58.200 -0.271 0.000 0.993 280 S CB -1.236 62.043 63.200 0.131 0.000 0.808 280 S HN 0.878 nan 8.310 nan 0.000 0.478 281 C N 2.208 121.396 119.300 -0.187 0.000 2.419 281 C HA 0.004 4.460 4.460 -0.005 0.000 0.283 281 C C 2.131 176.958 174.990 -0.272 0.000 1.373 281 C CA 0.493 59.404 59.018 -0.178 0.000 1.781 281 C CB -1.418 26.234 27.740 -0.146 0.000 1.886 281 C HN 0.556 nan 8.230 nan 0.000 0.520 282 D N 0.127 120.252 120.400 -0.458 0.000 2.350 282 D HA -0.050 4.586 4.640 -0.005 0.000 0.216 282 D C 1.005 176.772 176.300 -0.889 0.000 0.968 282 D CA 1.087 54.675 54.000 -0.686 0.000 0.894 282 D CB -0.163 40.099 40.800 -0.898 0.000 0.909 282 D HN 0.477 nan 8.370 nan 0.000 0.520 283 F N 0.063 119.880 119.950 -0.222 0.000 2.654 283 F HA 0.153 4.674 4.527 -0.010 0.000 0.303 283 F C 0.740 176.499 175.800 -0.067 0.000 1.099 283 F CA -0.340 57.582 58.000 -0.130 0.000 1.270 283 F CB -0.105 38.818 39.000 -0.128 0.000 1.024 283 F HN -0.378 nan 8.300 nan 0.000 0.548 284 T N 0.375 114.916 114.554 -0.022 0.000 2.888 284 T HA 0.366 4.712 4.350 -0.005 0.000 0.301 284 T C 1.311 175.971 174.700 -0.066 0.000 1.001 284 T CA 0.912 62.996 62.100 -0.026 0.000 1.147 284 T CB 0.649 69.457 68.868 -0.101 0.000 0.931 284 T HN 0.604 nan 8.240 nan 0.000 0.541 285 G N 2.814 111.525 108.800 -0.148 0.000 2.179 285 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.260 285 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.260 285 G C 0.018 174.975 174.900 0.093 0.000 0.977 285 G CA 0.034 44.878 45.100 -0.426 0.000 0.641 285 G HN 0.804 nan 8.290 nan 0.000 0.533 286 D N 0.295 120.820 120.400 0.208 0.000 2.389 286 D HA 0.173 4.809 4.640 -0.005 0.000 0.247 286 D C 1.062 177.565 176.300 0.339 0.000 1.128 286 D CA -0.277 53.889 54.000 0.276 0.000 0.884 286 D CB 0.338 41.337 40.800 0.330 0.000 1.194 286 D HN 0.145 nan 8.370 nan 0.000 0.441 287 N N 2.596 121.450 118.700 0.256 0.000 2.412 287 N HA -0.013 4.724 4.740 -0.005 0.000 0.184 287 N C 0.177 175.765 175.510 0.130 0.000 1.101 287 N CA 0.179 53.331 53.050 0.169 0.000 0.881 287 N CB 0.333 38.875 38.487 0.093 0.000 0.969 287 N HN 0.272 nan 8.380 nan 0.000 0.459 288 R N -0.065 120.528 120.500 0.156 0.000 2.615 288 R HA 0.232 4.569 4.340 -0.005 0.000 0.270 288 R C 1.398 177.778 176.300 0.134 0.000 1.081 288 R CA -0.080 56.097 56.100 0.128 0.000 1.154 288 R CB 0.525 30.907 30.300 0.137 0.000 1.063 288 R HN -0.091 nan 8.270 nan 0.000 0.519 289 S N -0.466 115.296 115.700 0.103 0.000 2.406 289 S HA -0.024 4.443 4.470 -0.005 0.000 0.228 289 S C 0.421 175.076 174.600 0.092 0.000 1.020 289 S CA 0.807 59.067 58.200 0.100 0.000 0.965 289 S CB 0.160 63.396 63.200 0.060 0.000 0.798 289 S HN 0.546 nan 8.310 nan 0.000 0.488 290 S N -0.067 115.687 115.700 0.090 0.000 2.566 290 S HA 0.601 5.068 4.470 -0.005 0.000 0.273 290 S C -1.911 172.751 174.600 0.103 0.000 1.157 290 S CA -0.724 57.523 58.200 0.079 0.000 0.938 290 S CB 0.601 63.827 63.200 0.043 0.000 1.087 290 S HN 0.068 nan 8.310 nan 0.000 0.474 291 I N 5.017 125.635 120.570 0.079 0.000 2.420 291 I HA 0.390 4.557 4.170 -0.005 0.000 0.282 291 I C -0.367 175.833 176.117 0.139 0.000 1.019 291 I CA -0.359 60.994 61.300 0.088 0.000 1.130 291 I CB 1.138 39.088 38.000 -0.083 0.000 1.262 291 I HN 0.670 nan 8.210 nan 0.000 0.454 292 F N 5.874 125.852 119.950 0.046 0.000 2.543 292 F HA 0.203 4.728 4.527 -0.003 0.000 0.375 292 F C 0.552 176.343 175.800 -0.016 0.000 1.075 292 F CA 0.141 58.153 58.000 0.021 0.000 1.225 292 F CB 0.431 39.470 39.000 0.064 0.000 1.099 292 F HN 0.453 nan 8.300 nan 0.000 0.561 293 D N 5.680 125.735 120.400 -0.576 0.000 2.443 293 D HA 0.300 4.937 4.640 -0.005 0.000 0.221 293 D C 0.692 176.562 176.300 -0.718 0.000 1.097 293 D CA 0.200 53.966 54.000 -0.389 0.000 0.865 293 D CB 1.553 42.325 40.800 -0.047 0.000 1.034 293 D HN 0.750 nan 8.370 nan 0.000 0.511 294 A N 4.963 127.478 122.820 -0.507 0.000 1.858 294 A HA -0.180 4.137 4.320 -0.005 0.000 0.216 294 A C 1.816 179.418 177.584 0.029 0.000 1.190 294 A CA 1.230 53.171 52.037 -0.160 0.000 0.617 294 A CB -0.174 18.825 19.000 -0.002 0.000 0.827 294 A HN 0.593 nan 8.150 nan 0.000 0.443 295 K N -0.354 120.046 120.400 -0.000 0.000 2.504 295 K HA 0.160 4.477 4.320 -0.005 0.000 0.195 295 K C 1.789 178.369 176.600 -0.034 0.000 1.036 295 K CA 0.636 56.935 56.287 0.020 0.000 0.984 295 K CB -0.099 32.416 32.500 0.024 0.000 0.788 295 K HN 0.455 nan 8.250 nan 0.000 0.488 296 A N 1.521 124.299 122.820 -0.071 0.000 2.044 296 A HA 0.151 4.468 4.320 -0.005 0.000 0.213 296 A C 1.345 178.842 177.584 -0.145 0.000 1.169 296 A CA 0.398 52.382 52.037 -0.089 0.000 0.724 296 A CB -0.192 18.759 19.000 -0.082 0.000 0.840 296 A HN 0.283 nan 8.150 nan 0.000 0.463 297 G N -0.067 108.642 108.800 -0.152 0.000 2.667 297 G HA2 0.467 4.423 3.960 -0.005 0.000 0.250 297 G HA3 0.467 4.423 3.960 -0.005 0.000 0.250 297 G C -0.129 174.523 174.900 -0.413 0.000 1.212 297 G CA 0.245 45.247 45.100 -0.162 0.000 0.874 297 G HN 0.780 nan 8.290 nan 0.000 0.561 298 I N -2.572 117.776 120.570 -0.370 0.000 2.913 298 I HA 0.555 4.722 4.170 -0.005 0.000 0.302 298 I C -1.041 174.912 176.117 -0.274 0.000 1.246 298 I CA -1.092 59.975 61.300 -0.389 0.000 1.010 298 I CB 2.482 40.352 38.000 -0.217 0.000 1.259 298 I HN 0.439 nan 8.210 nan 0.000 0.434 299 Q N 2.362 122.030 119.800 -0.220 0.000 2.330 299 Q HA 0.405 4.742 4.340 -0.005 0.000 0.269 299 Q C -0.476 175.506 176.000 -0.030 0.000 1.022 299 Q CA -0.720 55.046 55.803 -0.062 0.000 0.796 299 Q CB 2.619 31.375 28.738 0.030 0.000 1.271 299 Q HN 0.807 nan 8.270 nan 0.000 0.450 300 L N 3.043 124.281 121.223 0.024 0.000 2.145 300 L HA 0.259 4.595 4.340 -0.005 0.000 0.201 300 L C 0.234 177.161 176.870 0.094 0.000 1.075 300 L CA 1.486 56.374 54.840 0.080 0.000 0.773 300 L CB 0.268 42.446 42.059 0.198 0.000 0.936 300 L HN 0.677 nan 8.230 nan 0.000 0.451 301 S N -2.589 113.189 115.700 0.131 0.000 2.732 301 S HA 0.339 4.806 4.470 -0.005 0.000 0.293 301 S C 0.513 175.162 174.600 0.083 0.000 1.159 301 S CA -0.751 57.507 58.200 0.097 0.000 0.847 301 S CB 1.108 64.369 63.200 0.101 0.000 1.169 301 S HN 0.112 nan 8.310 nan 0.000 0.501 302 K N 0.423 120.855 120.400 0.054 0.000 2.442 302 K HA -0.024 4.292 4.320 -0.005 0.000 0.198 302 K C 0.846 177.464 176.600 0.029 0.000 1.044 302 K CA 1.576 57.882 56.287 0.031 0.000 0.948 302 K CB -0.426 32.088 32.500 0.024 0.000 0.762 302 K HN 0.846 nan 8.250 nan 0.000 0.472 303 T N -3.072 111.526 114.554 0.072 0.000 3.209 303 T HA 0.190 4.536 4.350 -0.005 0.000 0.295 303 T C -0.446 174.376 174.700 0.205 0.000 0.977 303 T CA -0.601 61.554 62.100 0.092 0.000 0.922 303 T CB -0.031 68.884 68.868 0.077 0.000 1.152 303 T HN -0.058 nan 8.240 nan 0.000 0.527 304 F N 1.732 121.681 119.950 -0.000 0.000 2.536 304 F HA 0.777 5.302 4.527 -0.004 0.000 0.322 304 F C -1.163 174.644 175.800 0.012 0.000 1.144 304 F CA -1.714 56.291 58.000 0.008 0.000 0.924 304 F CB 1.887 40.890 39.000 0.006 0.000 1.181 304 F HN 0.039 nan 8.300 nan 0.000 0.438 305 V N 5.817 125.614 119.914 -0.195 0.000 3.188 305 V HA 0.581 4.698 4.120 -0.005 0.000 0.305 305 V C -1.816 174.143 176.094 -0.225 0.000 1.232 305 V CA -0.804 61.405 62.300 -0.152 0.000 1.043 305 V CB 2.480 34.315 31.823 0.020 0.000 1.068 305 V HN 0.758 nan 8.190 nan 0.000 0.439 306 K N 3.040 123.356 120.400 -0.141 0.000 2.463 306 K HA 0.760 5.077 4.320 -0.005 0.000 0.255 306 K C -1.981 174.608 176.600 -0.018 0.000 0.942 306 K CA -0.456 55.754 56.287 -0.129 0.000 0.814 306 K CB 2.000 34.400 32.500 -0.167 0.000 1.122 306 K HN 0.546 nan 8.250 nan 0.000 0.425 307 V N 4.259 124.184 119.914 0.017 0.000 2.581 307 V HA 0.444 4.560 4.120 -0.005 0.000 0.303 307 V C -0.721 175.347 176.094 -0.044 0.000 1.041 307 V CA -0.784 61.566 62.300 0.083 0.000 0.907 307 V CB 1.983 33.926 31.823 0.201 0.000 0.994 307 V HN 0.547 nan 8.190 nan 0.000 0.442 308 V N 3.500 123.321 119.914 -0.155 0.000 2.487 308 V HA 0.578 4.695 4.120 -0.005 0.000 0.298 308 V C -0.192 175.714 176.094 -0.314 0.000 1.028 308 V CA -0.227 61.910 62.300 -0.272 0.000 0.860 308 V CB 1.907 33.533 31.823 -0.329 0.000 0.991 308 V HN 0.821 nan 8.190 nan 0.000 0.427 309 S N 4.105 119.639 115.700 -0.277 0.000 2.733 309 S HA 0.562 5.028 4.470 -0.005 0.000 0.294 309 S C -1.088 173.387 174.600 -0.208 0.000 1.149 309 S CA -0.630 57.467 58.200 -0.172 0.000 1.034 309 S CB 0.610 63.807 63.200 -0.004 0.000 1.015 309 S HN 0.552 nan 8.310 nan 0.000 0.486 310 W N 4.348 125.548 121.300 -0.167 0.000 2.184 310 W HA 0.509 5.161 4.660 -0.014 0.000 0.338 310 W C 0.017 176.513 176.519 -0.037 0.000 1.257 310 W CA -0.247 56.959 57.345 -0.231 0.000 1.243 310 W CB 0.350 29.340 29.460 -0.783 0.000 1.122 310 W HN 0.662 nan 8.180 nan 0.000 0.585 311 Y N -0.684 119.661 120.300 0.075 0.000 2.519 311 Y HA 0.266 4.818 4.550 0.002 0.000 0.336 311 Y C -0.900 175.067 175.900 0.113 0.000 1.089 311 Y CA -1.711 56.424 58.100 0.059 0.000 1.025 311 Y CB 1.136 39.617 38.460 0.035 0.000 1.318 311 Y HN 0.289 nan 8.280 nan 0.000 0.452 312 D N 3.697 124.230 120.400 0.221 0.000 2.422 312 D HA 0.012 4.649 4.640 -0.005 0.000 0.227 312 D C 0.559 176.976 176.300 0.195 0.000 1.190 312 D CA -0.139 53.963 54.000 0.170 0.000 0.905 312 D CB 0.510 41.469 40.800 0.264 0.000 1.034 312 D HN 0.843 nan 8.370 nan 0.000 0.507 313 N N 3.052 121.756 118.700 0.008 0.000 2.513 313 N HA -0.194 4.543 4.740 -0.005 0.000 0.187 313 N C 0.794 176.425 175.510 0.201 0.000 1.056 313 N CA 0.853 53.969 53.050 0.110 0.000 0.907 313 N CB 0.161 38.568 38.487 -0.133 0.000 0.954 313 N HN 0.561 nan 8.380 nan 0.000 0.445 314 E N -0.362 119.983 120.200 0.241 0.000 2.079 314 E HA 0.111 4.458 4.350 -0.005 0.000 0.191 314 E C 1.295 178.082 176.600 0.312 0.000 0.961 314 E CA 0.231 56.805 56.400 0.289 0.000 0.823 314 E CB -0.063 29.858 29.700 0.369 0.000 0.789 314 E HN 0.208 nan 8.360 nan 0.000 0.459 315 F N 0.805 120.805 119.950 0.083 0.000 2.118 315 F HA -0.002 4.524 4.527 -0.002 0.000 0.293 315 F C 2.269 178.105 175.800 0.061 0.000 1.102 315 F CA 1.160 59.150 58.000 -0.016 0.000 1.247 315 F CB -0.127 38.820 39.000 -0.089 0.000 1.017 315 F HN 0.068 nan 8.300 nan 0.000 0.475 316 G N -1.087 107.863 108.800 0.250 0.000 2.440 316 G HA2 -0.369 3.587 3.960 -0.005 0.000 0.218 316 G HA3 -0.369 3.587 3.960 -0.005 0.000 0.218 316 G C 1.442 176.411 174.900 0.114 0.000 1.154 316 G CA 1.044 46.238 45.100 0.157 0.000 0.767 316 G HN 0.457 nan 8.290 nan 0.000 0.552 317 Y N 1.849 122.189 120.300 0.067 0.000 2.242 317 Y HA -0.087 4.461 4.550 -0.005 0.000 0.291 317 Y C 3.121 179.016 175.900 -0.008 0.000 1.137 317 Y CA 1.597 59.723 58.100 0.043 0.000 1.181 317 Y CB -0.184 38.327 38.460 0.085 0.000 0.989 317 Y HN 0.222 nan 8.280 nan 0.000 0.527 318 S N -0.060 115.640 115.700 -0.000 0.000 2.370 318 S HA -0.288 4.179 4.470 -0.005 0.000 0.226 318 S C 1.867 176.333 174.600 -0.224 0.000 1.033 318 S CA 1.652 59.771 58.200 -0.136 0.000 1.011 318 S CB -0.351 62.759 63.200 -0.149 0.000 0.852 318 S HN 0.493 nan 8.310 nan 0.000 0.457 319 Q N 0.560 120.212 119.800 -0.247 0.000 2.124 319 Q HA 0.043 4.379 4.340 -0.005 0.000 0.202 319 Q C 2.202 178.097 176.000 -0.174 0.000 0.977 319 Q CA 1.052 56.724 55.803 -0.220 0.000 0.850 319 Q CB 0.018 28.623 28.738 -0.222 0.000 0.901 319 Q HN 0.141 nan 8.270 nan 0.000 0.429 320 R N -0.694 119.695 120.500 -0.186 0.000 2.115 320 R HA -0.030 4.307 4.340 -0.005 0.000 0.230 320 R C 2.132 178.290 176.300 -0.236 0.000 1.111 320 R CA 0.726 56.714 56.100 -0.187 0.000 0.976 320 R CB -0.942 29.250 30.300 -0.180 0.000 0.870 320 R HN 0.200 nan 8.270 nan 0.000 0.445 321 V N 1.662 121.386 119.914 -0.317 0.000 2.332 321 V HA -0.238 3.878 4.120 -0.005 0.000 0.248 321 V C 2.349 178.336 176.094 -0.178 0.000 1.055 321 V CA 1.494 63.636 62.300 -0.263 0.000 1.038 321 V CB -0.389 31.279 31.823 -0.259 0.000 0.651 321 V HN 0.116 nan 8.190 nan 0.000 0.450 322 I N 0.055 120.529 120.570 -0.160 0.000 2.252 322 I HA -0.164 4.003 4.170 -0.005 0.000 0.245 322 I C 2.300 178.339 176.117 -0.130 0.000 1.102 322 I CA 1.474 62.694 61.300 -0.133 0.000 1.385 322 I CB -1.444 36.486 38.000 -0.117 0.000 1.064 322 I HN 0.337 nan 8.210 nan 0.000 0.414 323 D N 0.854 121.180 120.400 -0.123 0.000 2.149 323 D HA -0.190 4.447 4.640 -0.005 0.000 0.198 323 D C 2.204 178.439 176.300 -0.108 0.000 0.990 323 D CA 1.030 54.969 54.000 -0.101 0.000 0.839 323 D CB -0.198 40.549 40.800 -0.088 0.000 0.948 323 D HN 0.215 nan 8.370 nan 0.000 0.460 324 L N 0.636 121.775 121.223 -0.140 0.000 2.109 324 L HA -0.013 4.323 4.340 -0.005 0.000 0.207 324 L C 2.096 178.849 176.870 -0.195 0.000 1.086 324 L CA 1.125 55.860 54.840 -0.174 0.000 0.760 324 L CB -0.363 41.593 42.059 -0.171 0.000 0.910 324 L HN -0.042 nan 8.230 nan 0.000 0.437 325 I N -0.659 119.804 120.570 -0.180 0.000 2.252 325 I HA -0.301 3.866 4.170 -0.005 0.000 0.245 325 I C 2.395 178.355 176.117 -0.262 0.000 1.102 325 I CA 1.243 62.413 61.300 -0.218 0.000 1.385 325 I CB -0.274 37.609 38.000 -0.195 0.000 1.064 325 I HN 0.245 nan 8.210 nan 0.000 0.414 326 K N -0.300 119.985 120.400 -0.193 0.000 2.026 326 K HA -0.268 4.049 4.320 -0.005 0.000 0.208 326 K C 2.180 178.688 176.600 -0.154 0.000 1.048 326 K CA 1.811 57.995 56.287 -0.171 0.000 0.929 326 K CB -0.390 32.042 32.500 -0.114 0.000 0.713 326 K HN 0.318 nan 8.250 nan 0.000 0.439 327 H N 0.721 119.673 119.070 -0.197 0.000 2.352 327 H HA -0.072 4.480 4.556 -0.005 0.000 0.299 327 H C 1.989 177.191 175.328 -0.210 0.000 1.097 327 H CA 2.058 57.997 56.048 -0.182 0.000 1.311 327 H CB 0.011 29.648 29.762 -0.207 0.000 1.377 327 H HN 0.072 nan 8.280 nan 0.000 0.504 328 M N -0.124 119.284 119.600 -0.321 0.000 2.117 328 M HA -0.213 4.263 4.480 -0.005 0.000 0.262 328 M C 2.423 178.656 176.300 -0.113 0.000 1.065 328 M CA 1.857 56.931 55.300 -0.377 0.000 1.114 328 M CB -0.140 32.231 32.600 -0.381 0.000 1.361 328 M HN 0.446 nan 8.290 nan 0.000 0.408 329 Q N -0.133 119.535 119.800 -0.220 0.000 2.079 329 Q HA -0.195 4.142 4.340 -0.005 0.000 0.200 329 Q C 2.093 178.029 176.000 -0.107 0.000 0.974 329 Q CA 1.323 57.007 55.803 -0.200 0.000 0.840 329 Q CB -0.160 28.358 28.738 -0.367 0.000 0.898 329 Q HN 0.439 nan 8.270 nan 0.000 0.430 330 K N 0.373 120.680 120.400 -0.156 0.000 2.057 330 K HA -0.142 4.175 4.320 -0.005 0.000 0.207 330 K C 1.944 178.476 176.600 -0.114 0.000 1.049 330 K CA 1.176 57.382 56.287 -0.135 0.000 0.931 330 K CB 0.071 32.469 32.500 -0.169 0.000 0.714 330 K HN 0.020 nan 8.250 nan 0.000 0.440 331 V N 1.752 121.576 119.914 -0.150 0.000 2.515 331 V HA -0.189 3.927 4.120 -0.005 0.000 0.250 331 V C 1.132 177.245 176.094 0.031 0.000 1.058 331 V CA 1.880 64.147 62.300 -0.055 0.000 1.064 331 V CB -0.367 31.469 31.823 0.021 0.000 0.675 331 V HN 0.333 nan 8.190 nan 0.000 0.461 332 D N -0.732 119.718 120.400 0.084 0.000 2.355 332 D HA 0.054 4.691 4.640 -0.005 0.000 0.218 332 D C 0.847 177.180 176.300 0.056 0.000 1.004 332 D CA 0.567 54.628 54.000 0.101 0.000 0.880 332 D CB 0.323 41.246 40.800 0.205 0.000 0.911 332 D HN 0.298 nan 8.370 nan 0.000 0.528 333 S N 0.000 115.714 115.700 0.023 0.000 2.279 333 S HA 0.680 5.147 4.470 -0.005 0.000 0.176 333 S C -0.674 173.921 174.600 -0.009 0.000 1.554 333 S CA -0.511 57.695 58.200 0.010 0.000 1.242 333 S CB 0.653 63.858 63.200 0.009 0.000 1.163 333 S HN 0.229 nan 8.310 nan 0.000 0.449 334 A N 0.000 122.814 122.820 -0.009 0.000 2.254 334 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 334 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 334 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486