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 2odr_1_D DATA FIRST_RESID 4 DATA SEQUENCE REEIIEMANK DFEKAWIETK DLIKAKKINE SYPRIKPVFG KTHPVNDTIE DATA SEQUENCE NLRQAYLRMG FEEYINPVIV DERDIYKQFG PEAMAVLDRC FYLAGLPRXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXFKD LTAVSSKLTL RSHMTSGWFL TVSDLMNKKP DATA SEQUENCE LPFKLFSIDR CFRREQKEDK SHLMTYHSAS CAIAGEGVDI NDGKAIAEGL DATA SEQUENCE LSQFGFTNFK FIPDEKKSKY YTPETQTEVY AYHPKLKEWL EVATFGVYSP DATA SEQUENCE VALSKYGIDV PVMNLGLGVE RLAMISGNFA DVREMVYPQF YEHKLNDRNV DATA SEQUENCE ASMVKLDKVP XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXEIYVYDG NVIGIPEXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XLKIDDIALK QIMSKNKVXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX ?????????? ?????????X XXXXX????? ??XXXXXXXX DATA SEQUENCE X???????XX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXX????? 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XXX????XX? ????XXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XX???????? ?XXXXXXXX? ?????????? XXXXXX???? 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VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.307 176.300 0.012 0.000 0.893 4 R CA 0.000 56.105 56.100 0.008 0.000 0.921 4 R CB 0.000 30.306 30.300 0.009 0.000 0.687 5 E N 1.651 121.858 120.200 0.012 0.000 2.268 5 E HA -0.046 4.303 4.350 -0.001 0.000 0.195 5 E C 1.259 177.868 176.600 0.015 0.000 0.995 5 E CA 1.444 57.852 56.400 0.014 0.000 0.836 5 E CB 0.201 29.908 29.700 0.012 0.000 0.763 5 E HN 0.391 nan 8.360 nan 0.000 0.491 6 E N -0.076 120.130 120.200 0.010 0.000 2.047 6 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 6 E C 2.076 178.682 176.600 0.010 0.000 0.987 6 E CA 1.244 57.650 56.400 0.009 0.000 0.799 6 E CB -0.159 29.543 29.700 0.003 0.000 0.752 6 E HN 0.377 nan 8.360 nan 0.000 0.449 7 I N 1.098 121.674 120.570 0.009 0.000 2.264 7 I HA -0.280 3.889 4.170 -0.001 0.000 0.248 7 I C 2.385 178.516 176.117 0.023 0.000 1.111 7 I CA 1.095 62.399 61.300 0.007 0.000 1.382 7 I CB -0.387 37.616 38.000 0.006 0.000 1.060 7 I HN 0.109 nan 8.210 nan 0.000 0.418 8 I N 0.603 121.193 120.570 0.033 0.000 2.163 8 I HA -0.245 3.924 4.170 -0.001 0.000 0.240 8 I C 2.508 178.656 176.117 0.052 0.000 1.081 8 I CA 1.527 62.857 61.300 0.050 0.000 1.353 8 I CB -0.444 37.582 38.000 0.043 0.000 1.054 8 I HN 0.195 nan 8.210 nan 0.000 0.407 9 E N 0.473 120.696 120.200 0.037 0.000 2.106 9 E HA -0.251 4.099 4.350 -0.001 0.000 0.192 9 E C 2.208 178.830 176.600 0.038 0.000 0.984 9 E CA 1.213 57.635 56.400 0.036 0.000 0.806 9 E CB -0.082 29.633 29.700 0.025 0.000 0.750 9 E HN 0.440 nan 8.360 nan 0.000 0.458 10 M N 0.348 119.966 119.600 0.031 0.000 2.159 10 M HA -0.128 4.351 4.480 -0.001 0.000 0.263 10 M C 2.165 178.490 176.300 0.043 0.000 1.063 10 M CA 1.638 56.954 55.300 0.026 0.000 1.110 10 M CB 0.035 32.640 32.600 0.009 0.000 1.374 10 M HN 0.089 nan 8.290 nan 0.000 0.411 11 A N 0.548 123.402 122.820 0.057 0.000 1.968 11 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 11 A C 1.617 179.311 177.584 0.184 0.000 1.169 11 A CA 1.743 53.850 52.037 0.116 0.000 0.638 11 A CB -0.766 18.319 19.000 0.141 0.000 0.812 11 A HN 0.611 nan 8.150 nan 0.000 0.446 12 N N 0.209 118.981 118.700 0.119 0.000 2.188 12 N HA -0.088 4.652 4.740 -0.001 0.000 0.184 12 N C 1.593 177.151 175.510 0.079 0.000 1.018 12 N CA 1.351 54.458 53.050 0.094 0.000 0.858 12 N CB -0.251 38.273 38.487 0.062 0.000 0.989 12 N HN 0.542 nan 8.380 nan 0.000 0.426 13 K N -0.206 120.234 120.400 0.068 0.000 1.967 13 K HA -0.060 4.260 4.320 -0.001 0.000 0.212 13 K C -0.047 176.595 176.600 0.070 0.000 1.044 13 K CA 1.018 57.338 56.287 0.055 0.000 0.942 13 K CB -0.068 32.457 32.500 0.041 0.000 0.726 13 K HN 0.103 nan 8.250 nan 0.000 0.440 14 D N -1.042 119.408 120.400 0.082 0.000 2.620 14 D HA 0.068 4.707 4.640 -0.001 0.000 0.252 14 D C -0.081 176.305 176.300 0.143 0.000 1.207 14 D CA -0.516 53.547 54.000 0.105 0.000 0.884 14 D CB 0.887 41.731 40.800 0.073 0.000 1.262 14 D HN -0.087 nan 8.370 nan 0.000 0.552 15 F N 3.484 123.460 119.950 0.042 0.000 2.060 15 F HA -0.017 4.509 4.527 -0.001 0.000 0.295 15 F C 2.023 177.894 175.800 0.118 0.000 1.120 15 F CA 1.791 59.826 58.000 0.057 0.000 1.205 15 F CB 0.108 39.115 39.000 0.012 0.000 0.986 15 F HN 0.550 nan 8.300 nan 0.000 0.470 16 E N 0.506 120.831 120.200 0.207 0.000 2.204 16 E HA -0.275 4.074 4.350 -0.001 0.000 0.195 16 E C 2.172 178.860 176.600 0.147 0.000 0.990 16 E CA 1.568 58.092 56.400 0.207 0.000 0.821 16 E CB -0.237 29.611 29.700 0.248 0.000 0.750 16 E HN 0.609 nan 8.360 nan 0.000 0.477 17 K N -0.065 120.379 120.400 0.073 0.000 2.062 17 K HA -0.002 4.317 4.320 -0.001 0.000 0.205 17 K C 2.163 178.749 176.600 -0.024 0.000 1.051 17 K CA 1.101 57.404 56.287 0.027 0.000 0.941 17 K CB -0.261 32.254 32.500 0.024 0.000 0.719 17 K HN 0.080 nan 8.250 nan 0.000 0.440 18 A N 1.202 123.992 122.820 -0.050 0.000 1.908 18 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 18 A C 1.975 179.485 177.584 -0.123 0.000 1.181 18 A CA 1.499 53.479 52.037 -0.094 0.000 0.627 18 A CB -1.133 17.799 19.000 -0.113 0.000 0.818 18 A HN 0.761 nan 8.150 nan 0.000 0.445 19 W N 0.259 121.317 121.300 -0.403 0.000 2.418 19 W HA -0.033 4.626 4.660 -0.001 0.000 0.292 19 W C 1.721 178.130 176.519 -0.182 0.000 1.213 19 W CA 1.545 58.666 57.345 -0.374 0.000 1.283 19 W CB -0.198 28.953 29.460 -0.515 0.000 1.119 19 W HN 0.275 nan 8.180 nan 0.000 0.542 20 I N 0.313 120.727 120.570 -0.259 0.000 2.333 20 I HA -0.195 3.975 4.170 -0.001 0.000 0.246 20 I C 2.067 178.018 176.117 -0.278 0.000 1.106 20 I CA 1.454 62.515 61.300 -0.398 0.000 1.411 20 I CB -0.469 37.427 38.000 -0.174 0.000 1.082 20 I HN -0.064 nan 8.210 nan 0.000 0.420 21 E N -0.062 120.038 120.200 -0.166 0.000 2.274 21 E HA -0.146 4.204 4.350 -0.001 0.000 0.194 21 E C 1.957 178.480 176.600 -0.128 0.000 0.996 21 E CA 0.989 57.316 56.400 -0.122 0.000 0.840 21 E CB -0.007 29.648 29.700 -0.075 0.000 0.772 21 E HN 0.317 nan 8.360 nan 0.000 0.491 22 T N 0.856 115.316 114.554 -0.155 0.000 2.915 22 T HA -0.150 4.199 4.350 -0.001 0.000 0.269 22 T C 1.632 176.241 174.700 -0.152 0.000 1.071 22 T CA 0.901 62.921 62.100 -0.134 0.000 1.132 22 T CB -0.062 68.734 68.868 -0.120 0.000 0.878 22 T HN 0.135 nan 8.240 nan 0.000 0.479 23 K N 0.913 121.177 120.400 -0.227 0.000 2.081 23 K HA -0.260 4.059 4.320 -0.001 0.000 0.222 23 K C 1.294 177.817 176.600 -0.129 0.000 1.055 23 K CA 2.393 58.552 56.287 -0.212 0.000 0.954 23 K CB -0.276 32.080 32.500 -0.241 0.000 0.732 23 K HN 0.309 nan 8.250 nan 0.000 0.458 24 D N 0.446 120.783 120.400 -0.106 0.000 2.349 24 D HA -0.031 4.609 4.640 -0.001 0.000 0.224 24 D C 1.865 178.132 176.300 -0.055 0.000 1.029 24 D CA 0.244 54.200 54.000 -0.073 0.000 0.879 24 D CB 0.079 40.840 40.800 -0.065 0.000 0.906 24 D HN 0.282 nan 8.370 nan 0.000 0.528 25 L N 0.596 121.785 121.223 -0.057 0.000 1.989 25 L HA -0.110 4.230 4.340 -0.001 0.000 0.211 25 L C 1.196 178.047 176.870 -0.032 0.000 1.071 25 L CA 0.915 55.731 54.840 -0.039 0.000 0.749 25 L CB -0.138 41.899 42.059 -0.037 0.000 0.890 25 L HN -0.035 nan 8.230 nan 0.000 0.431 26 I N 1.591 122.139 120.570 -0.036 0.000 2.577 26 I HA -0.073 4.096 4.170 -0.001 0.000 0.299 26 I C 0.220 176.322 176.117 -0.025 0.000 1.157 26 I CA 0.277 61.561 61.300 -0.026 0.000 1.418 26 I CB -0.342 37.642 38.000 -0.027 0.000 1.467 26 I HN 0.117 nan 8.210 nan 0.000 0.624 27 K N 5.559 125.948 120.400 -0.018 0.000 2.379 27 K HA 0.399 4.718 4.320 -0.001 0.000 0.284 27 K C 0.408 177.001 176.600 -0.011 0.000 1.044 27 K CA -0.413 55.865 56.287 -0.016 0.000 0.974 27 K CB 0.836 33.329 32.500 -0.012 0.000 0.962 27 K HN 0.641 nan 8.250 nan 0.000 0.474 28 A N 3.940 126.754 122.820 -0.011 0.000 2.386 28 A HA 0.110 4.429 4.320 -0.001 0.000 0.248 28 A C 0.035 177.618 177.584 -0.001 0.000 1.082 28 A CA -0.219 51.815 52.037 -0.005 0.000 0.789 28 A CB 0.292 19.289 19.000 -0.006 0.000 1.025 28 A HN 0.702 nan 8.150 nan 0.000 0.490 29 K N 0.876 121.279 120.400 0.005 0.000 2.136 29 K HA 0.187 4.507 4.320 -0.001 0.000 0.237 29 K C 0.026 176.629 176.600 0.004 0.000 1.048 29 K CA -0.430 55.861 56.287 0.006 0.000 0.880 29 K CB 0.323 32.830 32.500 0.011 0.000 1.105 29 K HN 0.597 nan 8.250 nan 0.000 0.507 30 K N 0.949 121.351 120.400 0.003 0.000 2.319 30 K HA -0.043 4.277 4.320 -0.001 0.000 0.265 30 K C 1.252 177.853 176.600 0.002 0.000 1.000 30 K CA 0.037 56.324 56.287 0.001 0.000 0.943 30 K CB 0.373 32.873 32.500 -0.000 0.000 0.950 30 K HN 0.442 nan 8.250 nan 0.000 0.485 31 I N 2.212 122.783 120.570 0.001 0.000 2.335 31 I HA -0.268 3.901 4.170 -0.001 0.000 0.251 31 I C 1.134 177.248 176.117 -0.004 0.000 1.129 31 I CA 1.551 62.851 61.300 0.000 0.000 1.402 31 I CB -0.272 37.728 38.000 0.000 0.000 1.069 31 I HN 0.506 nan 8.210 nan 0.000 0.424 32 N N 0.730 119.427 118.700 -0.006 0.000 2.515 32 N HA -0.030 4.709 4.740 -0.001 0.000 0.191 32 N C 0.440 175.943 175.510 -0.012 0.000 1.182 32 N CA 0.466 53.510 53.050 -0.010 0.000 0.879 32 N CB 0.011 38.493 38.487 -0.008 0.000 0.984 32 N HN 0.452 nan 8.380 nan 0.000 0.453 33 E N -1.816 118.379 120.200 -0.007 0.000 2.789 33 E HA 0.240 4.590 4.350 -0.001 0.000 0.217 33 E C -0.224 176.379 176.600 0.005 0.000 0.970 33 E CA -0.144 56.253 56.400 -0.005 0.000 1.201 33 E CB 0.689 30.390 29.700 0.001 0.000 1.069 33 E HN -0.013 nan 8.360 nan 0.000 0.499 34 S N -0.129 115.576 115.700 0.008 0.000 2.598 34 S HA 0.060 4.529 4.470 -0.001 0.000 0.267 34 S C 0.780 175.406 174.600 0.042 0.000 1.189 34 S CA -0.503 57.719 58.200 0.036 0.000 1.010 34 S CB 0.066 63.289 63.200 0.039 0.000 1.084 34 S HN 0.328 nan 8.310 nan 0.000 0.541 35 Y N 3.669 123.959 120.300 -0.017 0.000 2.081 35 Y HA -0.088 4.461 4.550 -0.001 0.000 0.280 35 Y C -0.909 174.981 175.900 -0.017 0.000 1.163 35 Y CA 1.870 59.961 58.100 -0.016 0.000 1.135 35 Y CB -1.666 36.782 38.460 -0.021 0.000 0.970 35 Y HN 0.441 nan 8.280 nan 0.000 0.498 36 P HA -0.073 nan 4.420 nan 0.000 0.218 36 P C 1.223 178.317 177.300 -0.343 0.000 1.152 36 P CA 1.733 64.480 63.100 -0.589 0.000 0.826 36 P CB -0.106 31.430 31.700 -0.273 0.000 0.790 37 R N -0.781 119.604 120.500 -0.192 0.000 2.189 37 R HA 0.112 4.451 4.340 -0.001 0.000 0.218 37 R C 1.258 177.496 176.300 -0.103 0.000 1.074 37 R CA 0.156 56.185 56.100 -0.118 0.000 0.991 37 R CB -0.539 29.720 30.300 -0.068 0.000 0.883 37 R HN 0.223 nan 8.270 nan 0.000 0.457 38 I N 2.642 123.145 120.570 -0.111 0.000 2.752 38 I HA -0.099 4.071 4.170 -0.001 0.000 0.287 38 I C 0.319 176.388 176.117 -0.081 0.000 1.188 38 I CA 0.672 61.932 61.300 -0.067 0.000 1.427 38 I CB 0.468 38.455 38.000 -0.023 0.000 1.365 38 I HN 0.115 nan 8.210 nan 0.000 0.585 39 K N 7.590 127.966 120.400 -0.039 0.000 2.463 39 K HA 0.604 4.923 4.320 -0.001 0.000 0.255 39 K C -2.772 173.830 176.600 0.003 0.000 0.942 39 K CA -1.585 54.684 56.287 -0.030 0.000 0.814 39 K CB 1.525 34.001 32.500 -0.040 0.000 1.122 39 K HN 0.189 nan 8.250 nan 0.000 0.425 40 P HA 0.119 nan 4.420 nan 0.000 0.272 40 P C -1.195 176.109 177.300 0.008 0.000 1.223 40 P CA -0.714 62.441 63.100 0.092 0.000 0.784 40 P CB 0.939 32.773 31.700 0.223 0.000 0.923 41 V N 3.230 123.164 119.914 0.034 0.000 2.524 41 V HA 0.545 4.665 4.120 -0.001 0.000 0.297 41 V C -0.760 175.357 176.094 0.039 0.000 1.035 41 V CA -0.302 61.949 62.300 -0.082 0.000 0.867 41 V CB 0.558 32.352 31.823 -0.048 0.000 1.004 41 V HN 0.540 nan 8.190 nan 0.000 0.426 42 F N 2.152 122.111 119.950 0.014 0.000 2.626 42 F HA 0.915 5.441 4.527 -0.001 0.000 0.311 42 F C 0.489 176.297 175.800 0.013 0.000 1.088 42 F CA -1.290 56.719 58.000 0.014 0.000 0.949 42 F CB 1.142 40.150 39.000 0.015 0.000 1.322 42 F HN 0.567 nan 8.300 nan 0.000 0.461 43 G N 1.753 110.687 108.800 0.223 0.000 2.380 43 G HA2 0.429 4.389 3.960 -0.001 0.000 0.242 43 G HA3 0.429 4.389 3.960 -0.001 0.000 0.242 43 G C -0.927 174.105 174.900 0.221 0.000 1.298 43 G CA -0.671 44.512 45.100 0.139 0.000 0.878 43 G HN 0.689 nan 8.290 nan 0.000 0.542 44 K N 0.583 121.049 120.400 0.110 0.000 2.340 44 K HA 0.668 4.987 4.320 -0.001 0.000 0.244 44 K C -0.671 175.987 176.600 0.097 0.000 0.973 44 K CA -0.764 55.605 56.287 0.136 0.000 0.828 44 K CB 2.352 34.893 32.500 0.068 0.000 1.226 44 K HN 0.450 nan 8.250 nan 0.000 0.437 45 T N -0.087 114.528 114.554 0.101 0.000 2.900 45 T HA 0.222 4.571 4.350 -0.001 0.000 0.295 45 T C -1.623 173.134 174.700 0.095 0.000 1.044 45 T CA -0.639 61.517 62.100 0.092 0.000 0.995 45 T CB 0.888 69.803 68.868 0.080 0.000 1.072 45 T HN 0.609 nan 8.240 nan 0.000 0.473 46 H N 4.862 123.937 119.070 0.007 0.000 2.502 46 H HA 0.421 4.976 4.556 -0.001 0.000 0.327 46 H C -1.532 173.789 175.328 -0.010 0.000 1.099 46 H CA -1.629 54.409 56.048 -0.018 0.000 1.323 46 H CB 1.692 31.419 29.762 -0.057 0.000 1.450 46 H HN 0.322 nan 8.280 nan 0.000 0.502 47 P HA -0.219 nan 4.420 nan 0.000 0.213 47 P C 1.547 178.823 177.300 -0.039 0.000 1.170 47 P CA 1.138 64.146 63.100 -0.153 0.000 0.898 47 P CB 0.129 31.743 31.700 -0.143 0.000 0.787 48 V N 0.615 120.517 119.914 -0.020 0.000 2.317 48 V HA -0.283 3.836 4.120 -0.001 0.000 0.251 48 V C 2.286 178.392 176.094 0.020 0.000 1.065 48 V CA 2.512 64.839 62.300 0.045 0.000 1.049 48 V CB -1.679 30.174 31.823 0.049 0.000 0.651 48 V HN 0.097 nan 8.190 nan 0.000 0.450 49 N N -0.102 118.657 118.700 0.098 0.000 2.188 49 N HA -0.125 4.615 4.740 -0.001 0.000 0.184 49 N C 1.543 177.084 175.510 0.052 0.000 1.018 49 N CA 1.322 54.390 53.050 0.030 0.000 0.858 49 N CB -0.385 38.132 38.487 0.050 0.000 0.989 49 N HN 0.479 nan 8.380 nan 0.000 0.426 50 D N -0.276 120.165 120.400 0.068 0.000 2.117 50 D HA -0.061 4.578 4.640 -0.001 0.000 0.198 50 D C 1.628 177.988 176.300 0.101 0.000 0.982 50 D CA 1.101 55.144 54.000 0.071 0.000 0.828 50 D CB -0.452 40.384 40.800 0.059 0.000 0.967 50 D HN 0.214 nan 8.370 nan 0.000 0.464 51 T N 1.441 116.065 114.554 0.116 0.000 2.684 51 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 51 T C 2.246 177.054 174.700 0.181 0.000 1.036 51 T CA 0.692 62.902 62.100 0.183 0.000 1.148 51 T CB -0.304 68.652 68.868 0.146 0.000 0.863 51 T HN 0.155 nan 8.240 nan 0.000 0.436 52 I N 0.816 121.450 120.570 0.107 0.000 2.264 52 I HA -0.197 3.972 4.170 -0.001 0.000 0.248 52 I C 2.685 178.900 176.117 0.163 0.000 1.111 52 I CA 1.319 62.688 61.300 0.116 0.000 1.382 52 I CB -0.269 37.749 38.000 0.030 0.000 1.060 52 I HN 0.218 nan 8.210 nan 0.000 0.418 53 E N 1.224 121.505 120.200 0.135 0.000 2.051 53 E HA -0.161 4.189 4.350 -0.001 0.000 0.189 53 E C 1.861 178.549 176.600 0.147 0.000 0.979 53 E CA 1.315 57.794 56.400 0.132 0.000 0.803 53 E CB -0.107 29.646 29.700 0.089 0.000 0.761 53 E HN 0.323 nan 8.360 nan 0.000 0.451 54 N N 0.264 119.055 118.700 0.152 0.000 2.223 54 N HA -0.127 4.613 4.740 -0.001 0.000 0.185 54 N C 1.828 177.514 175.510 0.293 0.000 1.016 54 N CA 0.982 54.109 53.050 0.129 0.000 0.863 54 N CB -0.246 38.280 38.487 0.066 0.000 0.983 54 N HN 0.234 nan 8.380 nan 0.000 0.429 55 L N 1.173 122.643 121.223 0.412 0.000 2.005 55 L HA -0.104 4.235 4.340 -0.001 0.000 0.207 55 L C 2.481 179.530 176.870 0.299 0.000 1.072 55 L CA 1.152 56.216 54.840 0.374 0.000 0.744 55 L CB -0.376 41.870 42.059 0.312 0.000 0.895 55 L HN 0.246 nan 8.230 nan 0.000 0.433 56 R N -0.462 120.238 120.500 0.334 0.000 2.241 56 R HA -0.164 4.176 4.340 -0.001 0.000 0.224 56 R C 1.840 178.209 176.300 0.115 0.000 1.101 56 R CA 0.950 57.260 56.100 0.350 0.000 0.995 56 R CB -0.344 30.256 30.300 0.501 0.000 0.870 56 R HN 0.415 nan 8.270 nan 0.000 0.463 57 Q N 0.829 120.687 119.800 0.098 0.000 2.163 57 Q HA 0.115 4.454 4.340 -0.001 0.000 0.198 57 Q C 2.276 178.260 176.000 -0.026 0.000 0.954 57 Q CA 1.464 57.285 55.803 0.030 0.000 0.851 57 Q CB -0.100 28.650 28.738 0.021 0.000 0.928 57 Q HN 0.472 nan 8.270 nan 0.000 0.459 58 A N 0.072 122.880 122.820 -0.021 0.000 1.883 58 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 58 A C 1.934 179.379 177.584 -0.231 0.000 1.186 58 A CA 1.307 53.294 52.037 -0.083 0.000 0.624 58 A CB -0.979 18.046 19.000 0.042 0.000 0.822 58 A HN 0.363 nan 8.150 nan 0.000 0.444 59 Y N -0.237 119.872 120.300 -0.320 0.000 2.181 59 Y HA -0.143 4.406 4.550 -0.001 0.000 0.288 59 Y C 2.275 177.928 175.900 -0.412 0.000 1.146 59 Y CA 1.373 59.100 58.100 -0.623 0.000 1.164 59 Y CB -0.285 37.410 38.460 -1.276 0.000 0.982 59 Y HN 0.180 nan 8.280 nan 0.000 0.515 60 L N -0.472 120.622 121.223 -0.215 0.000 2.127 60 L HA -0.248 4.091 4.340 -0.001 0.000 0.211 60 L C 2.234 179.130 176.870 0.042 0.000 1.089 60 L CA 1.365 56.186 54.840 -0.032 0.000 0.757 60 L CB -0.329 41.745 42.059 0.025 0.000 0.899 60 L HN 0.172 nan 8.230 nan 0.000 0.434 61 R N -0.813 119.694 120.500 0.012 0.000 2.236 61 R HA 0.025 4.364 4.340 -0.001 0.000 0.208 61 R C 1.761 178.097 176.300 0.060 0.000 1.036 61 R CA 0.625 56.742 56.100 0.028 0.000 1.001 61 R CB 0.013 30.312 30.300 -0.001 0.000 0.896 61 R HN 0.336 nan 8.270 nan 0.000 0.464 62 M N -0.505 119.157 119.600 0.104 0.000 2.505 62 M HA 0.192 4.671 4.480 -0.001 0.000 0.230 62 M C 0.665 177.164 176.300 0.331 0.000 1.153 62 M CA 0.368 55.800 55.300 0.220 0.000 0.997 62 M CB 1.006 33.757 32.600 0.252 0.000 1.606 62 M HN 0.345 nan 8.290 nan 0.000 0.481 63 G N 0.706 109.647 108.800 0.235 0.000 2.143 63 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.248 63 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.248 63 G C -0.073 174.940 174.900 0.187 0.000 0.991 63 G CA -0.312 44.885 45.100 0.162 0.000 0.689 63 G HN 0.361 nan 8.290 nan 0.000 0.522 64 F N 0.939 120.950 119.950 0.102 0.000 2.440 64 F HA 0.525 5.051 4.527 -0.001 0.000 0.323 64 F C 1.154 177.156 175.800 0.338 0.000 1.192 64 F CA -0.231 57.893 58.000 0.207 0.000 1.252 64 F CB 0.606 39.734 39.000 0.214 0.000 1.214 64 F HN 0.154 nan 8.300 nan 0.000 0.578 65 E N 0.324 120.880 120.200 0.593 0.000 2.195 65 E HA 0.262 4.612 4.350 -0.001 0.000 0.271 65 E C -1.080 175.808 176.600 0.479 0.000 0.923 65 E CA -0.881 55.808 56.400 0.481 0.000 0.790 65 E CB 2.002 31.898 29.700 0.326 0.000 1.155 65 E HN 0.494 nan 8.360 nan 0.000 0.402 66 E N 1.996 122.267 120.200 0.119 0.000 2.266 66 E HA 0.288 4.637 4.350 -0.001 0.000 0.277 66 E C -1.499 174.839 176.600 -0.436 0.000 1.018 66 E CA -0.348 55.790 56.400 -0.436 0.000 0.840 66 E CB 0.740 30.216 29.700 -0.373 0.000 1.082 66 E HN 0.379 nan 8.360 nan 0.000 0.395 67 Y N 2.108 122.228 120.300 -0.300 0.000 2.534 67 Y HA 0.401 4.950 4.550 -0.001 0.000 0.345 67 Y C -0.425 175.353 175.900 -0.203 0.000 1.031 67 Y CA -0.804 57.205 58.100 -0.151 0.000 1.022 67 Y CB 1.617 40.074 38.460 -0.005 0.000 1.292 67 Y HN 0.401 nan 8.280 nan 0.000 0.459 68 I N 3.945 124.508 120.570 -0.012 0.000 2.330 68 I HA 0.310 4.479 4.170 -0.001 0.000 0.289 68 I C -0.834 175.239 176.117 -0.074 0.000 1.001 68 I CA -0.687 60.572 61.300 -0.068 0.000 1.193 68 I CB 0.762 38.727 38.000 -0.058 0.000 1.345 68 I HN 0.571 nan 8.210 nan 0.000 0.461 69 N N 7.154 125.742 118.700 -0.187 0.000 2.489 69 N HA 0.444 5.184 4.740 -0.001 0.000 0.284 69 N C -2.463 172.960 175.510 -0.145 0.000 1.158 69 N CA -1.670 51.250 53.050 -0.216 0.000 0.965 69 N CB 0.454 38.674 38.487 -0.445 0.000 1.195 69 N HN 0.227 nan 8.380 nan 0.000 0.506 70 P HA -0.043 nan 4.420 nan 0.000 0.263 70 P C 0.588 177.843 177.300 -0.075 0.000 1.175 70 P CA 0.093 63.148 63.100 -0.074 0.000 0.761 70 P CB 0.638 32.304 31.700 -0.056 0.000 0.794 71 V N 3.272 123.154 119.914 -0.053 0.000 3.125 71 V HA 0.074 4.194 4.120 -0.001 0.000 0.249 71 V C 1.100 177.164 176.094 -0.050 0.000 1.113 71 V CA 0.731 63.012 62.300 -0.033 0.000 1.106 71 V CB -0.326 31.495 31.823 -0.003 0.000 0.768 71 V HN 0.436 nan 8.190 nan 0.000 0.468 72 I N 1.516 122.049 120.570 -0.061 0.000 2.291 72 I HA 0.271 4.440 4.170 -0.001 0.000 0.290 72 I C -0.786 175.301 176.117 -0.050 0.000 1.050 72 I CA -0.097 61.161 61.300 -0.070 0.000 1.245 72 I CB 1.236 39.194 38.000 -0.069 0.000 1.405 72 I HN -0.066 nan 8.210 nan 0.000 0.478 73 V N 5.752 125.634 119.914 -0.054 0.000 2.398 73 V HA 0.187 4.306 4.120 -0.001 0.000 0.286 73 V C 0.285 176.357 176.094 -0.035 0.000 1.026 73 V CA -0.680 61.602 62.300 -0.030 0.000 0.868 73 V CB 1.762 33.576 31.823 -0.016 0.000 0.982 73 V HN 0.635 nan 8.190 nan 0.000 0.443 74 D N 3.160 123.560 120.400 0.000 0.000 2.414 74 D HA 0.001 4.641 4.640 -0.001 0.000 0.242 74 D C 1.147 177.468 176.300 0.035 0.000 1.129 74 D CA 0.160 54.171 54.000 0.018 0.000 0.885 74 D CB 1.348 42.172 40.800 0.041 0.000 1.198 74 D HN 0.783 nan 8.370 nan 0.000 0.437 75 E N 3.385 123.620 120.200 0.058 0.000 2.086 75 E HA -0.284 4.065 4.350 -0.001 0.000 0.200 75 E C 1.811 178.530 176.600 0.198 0.000 1.012 75 E CA 1.269 57.739 56.400 0.115 0.000 0.812 75 E CB 0.215 30.064 29.700 0.247 0.000 0.743 75 E HN 0.461 nan 8.360 nan 0.000 0.453 76 R N 0.354 120.965 120.500 0.184 0.000 2.162 76 R HA -0.224 4.115 4.340 -0.001 0.000 0.245 76 R C 2.176 178.568 176.300 0.153 0.000 1.129 76 R CA 2.218 58.417 56.100 0.166 0.000 0.940 76 R CB -0.421 29.928 30.300 0.083 0.000 0.875 76 R HN 0.338 nan 8.270 nan 0.000 0.437 77 D N 0.171 120.640 120.400 0.116 0.000 2.144 77 D HA -0.122 4.517 4.640 -0.001 0.000 0.199 77 D C 1.964 178.331 176.300 0.111 0.000 0.984 77 D CA 1.098 55.177 54.000 0.133 0.000 0.834 77 D CB -0.131 40.769 40.800 0.167 0.000 0.955 77 D HN 0.307 nan 8.370 nan 0.000 0.465 78 I N 0.074 120.706 120.570 0.104 0.000 2.286 78 I HA -0.284 3.886 4.170 -0.001 0.000 0.248 78 I C 2.199 178.382 176.117 0.110 0.000 1.115 78 I CA 0.948 62.333 61.300 0.141 0.000 1.392 78 I CB -0.296 37.710 38.000 0.009 0.000 1.065 78 I HN 0.006 nan 8.210 nan 0.000 0.418 79 Y N 1.402 121.755 120.300 0.088 0.000 2.114 79 Y HA -0.307 4.243 4.550 0.000 0.000 0.284 79 Y C 2.701 178.599 175.900 -0.004 0.000 1.143 79 Y CA 1.981 60.113 58.100 0.054 0.000 1.135 79 Y CB -0.225 38.251 38.460 0.027 0.000 0.980 79 Y HN 0.137 nan 8.280 nan 0.000 0.499 80 K N 0.230 120.686 120.400 0.094 0.000 2.211 80 K HA -0.182 4.137 4.320 -0.001 0.000 0.203 80 K C 1.647 178.136 176.600 -0.185 0.000 1.050 80 K CA 1.617 57.858 56.287 -0.077 0.000 0.945 80 K CB -0.182 32.190 32.500 -0.213 0.000 0.732 80 K HN 0.378 nan 8.250 nan 0.000 0.451 81 Q N -0.222 119.438 119.800 -0.233 0.000 2.008 81 Q HA 0.003 4.342 4.340 -0.001 0.000 0.196 81 Q C 1.414 177.038 176.000 -0.627 0.000 0.973 81 Q CA 1.565 56.979 55.803 -0.648 0.000 0.826 81 Q CB -0.000 28.192 28.738 -0.909 0.000 0.894 81 Q HN 0.361 nan 8.270 nan 0.000 0.439 82 F N -0.299 119.554 119.950 -0.163 0.000 2.776 82 F HA 0.231 4.757 4.527 -0.001 0.000 0.300 82 F C 1.614 177.411 175.800 -0.005 0.000 1.116 82 F CA 0.307 58.254 58.000 -0.089 0.000 1.375 82 F CB 0.005 38.928 39.000 -0.127 0.000 1.109 82 F HN 0.206 nan 8.300 nan 0.000 0.585 83 G N 1.763 110.641 108.800 0.130 0.000 2.634 83 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.318 83 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.318 83 G C -1.212 173.786 174.900 0.163 0.000 1.207 83 G CA 0.442 45.618 45.100 0.127 0.000 0.987 83 G HN 0.226 nan 8.290 nan 0.000 0.547 84 P HA 0.098 nan 4.420 nan 0.000 0.218 84 P C 1.430 178.797 177.300 0.111 0.000 1.149 84 P CA 1.738 64.908 63.100 0.118 0.000 0.817 84 P CB -0.139 31.617 31.700 0.092 0.000 0.785 85 E N -0.516 119.764 120.200 0.132 0.000 2.482 85 E HA 0.025 4.374 4.350 -0.001 0.000 0.196 85 E C 1.930 178.540 176.600 0.017 0.000 1.047 85 E CA 0.371 56.830 56.400 0.099 0.000 0.869 85 E CB -0.353 29.450 29.700 0.170 0.000 0.836 85 E HN 0.171 nan 8.360 nan 0.000 0.520 86 A N 1.976 124.818 122.820 0.037 0.000 1.948 86 A HA -0.282 4.037 4.320 -0.001 0.000 0.220 86 A C 2.282 179.735 177.584 -0.219 0.000 1.177 86 A CA 1.923 53.864 52.037 -0.160 0.000 0.636 86 A CB -0.682 18.139 19.000 -0.298 0.000 0.815 86 A HN 0.423 nan 8.150 nan 0.000 0.449 87 M N -1.059 118.500 119.600 -0.068 0.000 2.099 87 M HA 0.037 4.516 4.480 -0.001 0.000 0.262 87 M C 2.189 178.453 176.300 -0.059 0.000 1.067 87 M CA 1.993 57.273 55.300 -0.032 0.000 1.124 87 M CB -0.600 32.023 32.600 0.039 0.000 1.353 87 M HN 0.194 nan 8.290 nan 0.000 0.410 88 A N 0.794 123.580 122.820 -0.056 0.000 1.902 88 A HA -0.043 4.276 4.320 -0.001 0.000 0.217 88 A C 2.230 179.745 177.584 -0.116 0.000 1.181 88 A CA 2.084 54.084 52.037 -0.063 0.000 0.623 88 A CB -1.155 17.823 19.000 -0.036 0.000 0.818 88 A HN 0.435 nan 8.150 nan 0.000 0.443 89 V N -0.036 119.758 119.914 -0.199 0.000 2.323 89 V HA -0.211 3.908 4.120 -0.001 0.000 0.244 89 V C 2.512 178.463 176.094 -0.238 0.000 1.041 89 V CA 1.818 63.948 62.300 -0.284 0.000 1.025 89 V CB -0.790 30.685 31.823 -0.580 0.000 0.656 89 V HN 0.556 nan 8.190 nan 0.000 0.451 90 L N 0.355 121.453 121.223 -0.208 0.000 2.191 90 L HA -0.181 4.159 4.340 -0.001 0.000 0.212 90 L C 2.466 179.330 176.870 -0.010 0.000 1.103 90 L CA 1.732 56.503 54.840 -0.114 0.000 0.769 90 L CB -0.692 41.323 42.059 -0.073 0.000 0.908 90 L HN 0.489 nan 8.230 nan 0.000 0.438 91 D N 0.664 121.037 120.400 -0.045 0.000 2.144 91 D HA -0.196 4.443 4.640 -0.001 0.000 0.199 91 D C 1.347 177.600 176.300 -0.078 0.000 0.984 91 D CA 0.960 54.940 54.000 -0.034 0.000 0.834 91 D CB 0.256 41.032 40.800 -0.041 0.000 0.955 91 D HN 0.147 nan 8.370 nan 0.000 0.465 92 R N 0.422 120.844 120.500 -0.131 0.000 3.179 92 R HA 0.211 4.551 4.340 -0.001 0.000 0.317 92 R C -0.570 175.564 176.300 -0.277 0.000 1.331 92 R CA -0.210 55.774 56.100 -0.194 0.000 1.184 92 R CB -0.414 29.786 30.300 -0.166 0.000 1.408 92 R HN 0.146 nan 8.270 nan 0.000 0.598 93 C N -0.467 118.676 119.300 -0.261 0.000 2.630 93 C HA 0.585 5.044 4.460 -0.001 0.000 0.346 93 C C -0.033 174.749 174.990 -0.347 0.000 1.245 93 C CA -0.622 58.212 59.018 -0.307 0.000 1.804 93 C CB 1.400 28.956 27.740 -0.307 0.000 2.279 93 C HN 0.389 nan 8.230 nan 0.000 0.498 94 F N 1.168 121.062 119.950 -0.094 0.000 2.411 94 F HA 0.414 4.941 4.527 -0.001 0.000 0.352 94 F C -0.239 175.487 175.800 -0.124 0.000 1.123 94 F CA -0.418 57.550 58.000 -0.053 0.000 1.044 94 F CB 0.616 39.567 39.000 -0.082 0.000 1.135 94 F HN 0.499 nan 8.300 nan 0.000 0.461 95 Y N 3.732 124.105 120.300 0.122 0.000 2.304 95 Y HA 0.343 4.892 4.550 -0.002 0.000 0.328 95 Y C 0.126 176.042 175.900 0.027 0.000 1.123 95 Y CA -0.566 57.562 58.100 0.047 0.000 1.218 95 Y CB 0.872 39.349 38.460 0.028 0.000 1.207 95 Y HN 0.319 nan 8.280 nan 0.000 0.495 96 L N 4.450 125.737 121.223 0.106 0.000 2.315 96 L HA 0.454 4.794 4.340 -0.001 0.000 0.283 96 L C 0.286 177.187 176.870 0.052 0.000 1.089 96 L CA -0.334 54.522 54.840 0.028 0.000 0.833 96 L CB 0.065 42.107 42.059 -0.029 0.000 1.170 96 L HN 0.704 nan 8.230 nan 0.000 0.442 97 A N 2.958 125.795 122.820 0.028 0.000 2.288 97 A HA 0.958 5.277 4.320 -0.001 0.000 0.328 97 A C 0.008 177.591 177.584 -0.003 0.000 1.123 97 A CA -0.242 51.807 52.037 0.021 0.000 0.861 97 A CB 1.707 20.720 19.000 0.022 0.000 1.272 97 A HN 0.712 nan 8.150 nan 0.000 0.490 98 G N -0.563 108.237 108.800 -0.001 0.000 2.742 98 G HA2 0.528 4.488 3.960 -0.001 0.000 0.296 98 G HA3 0.528 4.488 3.960 -0.001 0.000 0.296 98 G C -1.149 173.749 174.900 -0.003 0.000 1.436 98 G CA -0.751 44.344 45.100 -0.008 0.000 0.928 98 G HN 0.680 nan 8.290 nan 0.000 0.520 99 L N 2.637 123.858 121.223 -0.004 0.000 2.410 99 L HA 0.304 4.643 4.340 -0.001 0.000 0.273 99 L C -1.237 175.635 176.870 0.003 0.000 1.152 99 L CA -1.264 53.578 54.840 0.003 0.000 0.855 99 L CB 0.796 42.857 42.059 0.004 0.000 1.129 99 L HN 0.369 nan 8.230 nan 0.000 0.463 100 P HA 0.385 nan 4.420 nan 0.000 0.276 100 P C -0.924 176.373 177.300 -0.005 0.000 1.252 100 P CA -0.577 62.526 63.100 0.005 0.000 0.802 100 P CB 1.648 33.357 31.700 0.016 0.000 1.035 172 K N 0.799 121.395 120.400 0.326 0.000 1.394 172 K HA -0.232 4.087 4.320 -0.001 0.000 0.710 172 K C -0.379 176.337 176.600 0.193 0.000 1.860 172 K CA 0.940 57.344 56.287 0.195 0.000 1.178 172 K CB -1.069 31.494 32.500 0.104 0.000 2.111 172 K HN 0.251 nan 8.250 nan 0.000 0.526 173 D N -0.047 120.407 120.400 0.090 0.000 2.746 173 D HA -0.170 4.469 4.640 -0.001 0.000 0.241 173 D C -0.728 175.601 176.300 0.048 0.000 1.140 173 D CA 1.243 55.266 54.000 0.039 0.000 0.707 173 D CB -1.149 39.647 40.800 -0.007 0.000 1.034 173 D HN 0.324 nan 8.370 nan 0.000 0.423 174 L N -0.099 121.166 121.223 0.069 0.000 2.334 174 L HA 0.456 4.795 4.340 -0.001 0.000 0.275 174 L C 1.061 177.952 176.870 0.036 0.000 1.036 174 L CA -0.631 54.254 54.840 0.075 0.000 0.807 174 L CB 1.654 43.770 42.059 0.094 0.000 1.231 174 L HN -0.135 nan 8.230 nan 0.000 0.438 175 T N 1.530 116.102 114.554 0.029 0.000 2.845 175 T HA 0.472 4.822 4.350 -0.001 0.000 0.288 175 T C 0.219 174.927 174.700 0.014 0.000 0.980 175 T CA -0.513 61.595 62.100 0.014 0.000 1.071 175 T CB 1.485 70.358 68.868 0.007 0.000 0.941 175 T HN 0.661 nan 8.240 nan 0.000 0.487 176 A N 2.911 125.735 122.820 0.007 0.000 2.425 176 A HA 0.546 4.866 4.320 -0.001 0.000 0.249 176 A C -0.024 177.563 177.584 0.005 0.000 1.084 176 A CA -0.495 51.545 52.037 0.005 0.000 0.781 176 A CB 0.191 19.190 19.000 -0.001 0.000 1.019 176 A HN 0.684 nan 8.150 nan 0.000 0.490 177 V N 2.396 122.314 119.914 0.006 0.000 2.435 177 V HA 0.402 4.521 4.120 -0.001 0.000 0.290 177 V C 0.864 176.963 176.094 0.008 0.000 1.030 177 V CA -0.443 61.859 62.300 0.004 0.000 0.881 177 V CB 1.328 33.154 31.823 0.005 0.000 0.983 177 V HN 1.037 nan 8.190 nan 0.000 0.445 178 S N 2.911 118.613 115.700 0.003 0.000 2.596 178 S HA 0.261 4.730 4.470 -0.001 0.000 0.260 178 S C 0.918 175.539 174.600 0.034 0.000 1.336 178 S CA 0.340 58.552 58.200 0.020 0.000 0.993 178 S CB 0.941 64.124 63.200 -0.028 0.000 0.923 178 S HN 1.283 nan 8.310 nan 0.000 0.567 179 S N 0.194 115.946 115.700 0.086 0.000 3.101 179 S HA 0.329 4.799 4.470 -0.001 0.000 0.252 179 S C -0.106 174.575 174.600 0.134 0.000 0.920 179 S CA -0.397 57.853 58.200 0.084 0.000 1.158 179 S CB -0.193 63.042 63.200 0.059 0.000 1.125 179 S HN 0.740 nan 8.310 nan 0.000 0.608 180 K N -0.053 120.485 120.400 0.230 0.000 3.020 180 K HA -0.133 4.186 4.320 -0.001 0.000 0.266 180 K C -0.951 175.775 176.600 0.210 0.000 1.067 180 K CA 0.646 57.113 56.287 0.300 0.000 0.780 180 K CB -1.834 30.767 32.500 0.168 0.000 1.220 180 K HN 0.573 nan 8.250 nan 0.000 0.483 181 L N 0.114 121.435 121.223 0.162 0.000 2.372 181 L HA 0.378 4.717 4.340 -0.001 0.000 0.273 181 L C -0.231 176.580 176.870 -0.098 0.000 0.989 181 L CA -0.044 54.807 54.840 0.019 0.000 0.841 181 L CB 1.941 44.013 42.059 0.021 0.000 1.225 181 L HN 0.035 nan 8.230 nan 0.000 0.414 182 T N 4.490 118.918 114.554 -0.210 0.000 2.928 182 T HA 0.547 4.897 4.350 -0.001 0.000 0.284 182 T C -0.177 174.407 174.700 -0.192 0.000 1.008 182 T CA -0.391 61.505 62.100 -0.342 0.000 1.057 182 T CB 0.969 69.570 68.868 -0.445 0.000 1.018 182 T HN 0.335 nan 8.240 nan 0.000 0.493 183 L N 2.891 124.014 121.223 -0.166 0.000 2.276 183 L HA 0.416 4.756 4.340 -0.001 0.000 0.286 183 L C 0.956 177.793 176.870 -0.054 0.000 1.061 183 L CA -0.643 54.126 54.840 -0.119 0.000 0.807 183 L CB 0.756 42.722 42.059 -0.154 0.000 1.177 183 L HN 0.534 nan 8.230 nan 0.000 0.429 184 R N 1.967 122.453 120.500 -0.023 0.000 2.488 184 R HA -0.073 4.266 4.340 -0.001 0.000 0.317 184 R C 1.020 177.319 176.300 -0.002 0.000 0.941 184 R CA 0.585 56.679 56.100 -0.010 0.000 1.076 184 R CB 0.594 30.895 30.300 0.001 0.000 0.917 184 R HN 0.836 nan 8.270 nan 0.000 0.407 185 S N 3.400 119.035 115.700 -0.108 0.000 2.475 185 S HA 0.050 4.519 4.470 -0.001 0.000 0.224 185 S C 0.267 174.775 174.600 -0.153 0.000 1.042 185 S CA -0.165 57.931 58.200 -0.172 0.000 0.935 185 S CB 0.204 63.183 63.200 -0.368 0.000 0.801 185 S HN 0.704 nan 8.310 nan 0.000 0.509 186 H N 1.208 120.336 119.070 0.098 0.000 2.476 186 H HA 0.404 4.959 4.556 -0.001 0.000 0.328 186 H C 0.793 176.197 175.328 0.126 0.000 1.073 186 H CA -0.716 55.422 56.048 0.151 0.000 1.229 186 H CB 1.278 31.153 29.762 0.187 0.000 1.432 186 H HN 0.170 nan 8.280 nan 0.000 0.477 187 M N 1.769 121.521 119.600 0.254 0.000 2.202 187 M HA -0.168 4.312 4.480 -0.001 0.000 0.262 187 M C 2.257 178.599 176.300 0.071 0.000 1.063 187 M CA 1.342 56.702 55.300 0.099 0.000 1.097 187 M CB -0.905 31.787 32.600 0.153 0.000 1.382 187 M HN 0.637 nan 8.290 nan 0.000 0.413 188 T N 0.078 114.826 114.554 0.323 0.000 2.759 188 T HA -0.124 4.226 4.350 -0.001 0.000 0.269 188 T C 1.919 176.736 174.700 0.194 0.000 1.042 188 T CA 2.368 64.715 62.100 0.412 0.000 1.140 188 T CB -0.254 68.889 68.868 0.459 0.000 0.864 188 T HN 0.553 nan 8.240 nan 0.000 0.455 189 S N -0.012 115.795 115.700 0.178 0.000 2.442 189 S HA 0.105 4.574 4.470 -0.001 0.000 0.236 189 S C 2.272 176.888 174.600 0.028 0.000 1.007 189 S CA 1.104 59.381 58.200 0.129 0.000 0.965 189 S CB -0.953 62.373 63.200 0.211 0.000 0.773 189 S HN 0.654 nan 8.310 nan 0.000 0.504 190 G N -0.196 108.563 108.800 -0.069 0.000 2.539 190 G HA2 0.046 4.006 3.960 -0.001 0.000 0.215 190 G HA3 0.046 4.006 3.960 -0.001 0.000 0.215 190 G C 1.036 175.809 174.900 -0.212 0.000 1.141 190 G CA -0.005 44.981 45.100 -0.191 0.000 0.806 190 G HN 0.625 nan 8.290 nan 0.000 0.533 191 W N 0.204 121.464 121.300 -0.066 0.000 2.379 191 W HA 0.096 4.755 4.660 -0.002 0.000 0.307 191 W C 2.225 178.594 176.519 -0.251 0.000 1.200 191 W CA -0.107 57.157 57.345 -0.135 0.000 1.297 191 W CB -0.342 29.081 29.460 -0.062 0.000 1.140 191 W HN 0.127 nan 8.180 nan 0.000 0.507 192 F N 0.438 120.311 119.950 -0.128 0.000 2.087 192 F HA -0.314 4.212 4.527 -0.001 0.000 0.299 192 F C 2.222 177.689 175.800 -0.555 0.000 1.100 192 F CA 1.458 59.134 58.000 -0.540 0.000 1.226 192 F CB -0.944 37.437 39.000 -1.032 0.000 0.983 192 F HN -0.190 nan 8.300 nan 0.000 0.479 193 L N -1.096 120.006 121.223 -0.203 0.000 2.027 193 L HA -0.204 4.135 4.340 -0.001 0.000 0.206 193 L C 2.394 179.243 176.870 -0.035 0.000 1.074 193 L CA 1.635 56.414 54.840 -0.101 0.000 0.745 193 L CB -1.141 40.888 42.059 -0.049 0.000 0.898 193 L HN 0.088 nan 8.230 nan 0.000 0.433 194 T N -0.516 114.018 114.554 -0.034 0.000 2.701 194 T HA -0.143 4.207 4.350 -0.001 0.000 0.263 194 T C 2.012 176.675 174.700 -0.061 0.000 1.040 194 T CA 1.427 63.501 62.100 -0.043 0.000 1.147 194 T CB -0.236 68.603 68.868 -0.048 0.000 0.865 194 T HN 0.031 nan 8.240 nan 0.000 0.426 195 V N 1.389 121.298 119.914 -0.009 0.000 2.295 195 V HA -0.185 3.934 4.120 -0.001 0.000 0.246 195 V C 2.727 178.851 176.094 0.050 0.000 1.049 195 V CA 1.976 64.273 62.300 -0.006 0.000 1.024 195 V CB -0.987 30.885 31.823 0.082 0.000 0.648 195 V HN 0.515 nan 8.190 nan 0.000 0.447 196 S N -0.445 115.298 115.700 0.072 0.000 2.368 196 S HA -0.331 4.139 4.470 -0.001 0.000 0.226 196 S C 1.954 176.615 174.600 0.102 0.000 1.044 196 S CA 2.236 60.518 58.200 0.138 0.000 1.062 196 S CB -0.569 62.761 63.200 0.216 0.000 0.931 196 S HN 0.684 nan 8.310 nan 0.000 0.440 197 D N 0.048 120.485 120.400 0.061 0.000 2.312 197 D HA 0.019 4.658 4.640 -0.001 0.000 0.211 197 D C 1.792 178.103 176.300 0.018 0.000 0.964 197 D CA 0.517 54.543 54.000 0.044 0.000 0.877 197 D CB 0.042 40.861 40.800 0.032 0.000 0.924 197 D HN 0.420 nan 8.370 nan 0.000 0.515 198 L N 0.165 121.373 121.223 -0.025 0.000 2.240 198 L HA 0.012 4.351 4.340 -0.001 0.000 0.211 198 L C 1.131 178.034 176.870 0.055 0.000 1.106 198 L CA 0.191 54.984 54.840 -0.078 0.000 0.793 198 L CB -0.033 41.801 42.059 -0.374 0.000 0.927 198 L HN -0.037 nan 8.230 nan 0.000 0.446 199 M N 1.327 121.001 119.600 0.124 0.000 2.252 199 M HA -0.028 4.451 4.480 -0.001 0.000 0.348 199 M C 0.516 176.887 176.300 0.119 0.000 1.334 199 M CA 0.659 56.062 55.300 0.173 0.000 1.071 199 M CB 0.138 32.831 32.600 0.156 0.000 1.763 199 M HN 0.286 nan 8.290 nan 0.000 0.452 200 N N 1.406 120.176 118.700 0.118 0.000 2.800 200 N HA -0.198 4.542 4.740 -0.001 0.000 0.250 200 N C 0.191 175.745 175.510 0.074 0.000 1.078 200 N CA 1.392 54.492 53.050 0.083 0.000 0.804 200 N CB -0.842 37.685 38.487 0.066 0.000 1.135 200 N HN 0.657 nan 8.380 nan 0.000 0.565 201 K N 0.314 120.765 120.400 0.085 0.000 2.448 201 K HA 0.188 4.507 4.320 -0.001 0.000 0.220 201 K C 0.567 177.217 176.600 0.083 0.000 1.259 201 K CA -0.057 56.270 56.287 0.067 0.000 0.810 201 K CB 0.571 33.099 32.500 0.048 0.000 1.540 201 K HN 0.001 nan 8.250 nan 0.000 0.434 202 K N 3.441 123.902 120.400 0.102 0.000 2.258 202 K HA 0.180 4.499 4.320 -0.001 0.000 0.284 202 K C -2.501 174.252 176.600 0.254 0.000 1.051 202 K CA -2.086 54.284 56.287 0.139 0.000 0.923 202 K CB 0.870 33.390 32.500 0.034 0.000 1.046 202 K HN -0.061 nan 8.250 nan 0.000 0.474 203 P HA 0.020 nan 4.420 nan 0.000 0.271 203 P C -0.698 176.697 177.300 0.159 0.000 1.216 203 P CA -0.203 62.983 63.100 0.143 0.000 0.771 203 P CB 0.628 32.379 31.700 0.085 0.000 0.864 204 L N 4.951 126.170 121.223 -0.008 0.000 2.456 204 L HA 0.404 4.743 4.340 -0.001 0.000 0.257 204 L C -1.193 175.574 176.870 -0.171 0.000 1.162 204 L CA -1.311 53.363 54.840 -0.276 0.000 0.808 204 L CB -0.807 41.026 42.059 -0.377 0.000 1.136 204 L HN 0.410 nan 8.230 nan 0.000 0.466 205 P HA 0.409 nan 4.420 nan 0.000 0.278 205 P C -1.470 175.628 177.300 -0.337 0.000 1.266 205 P CA -0.353 62.490 63.100 -0.428 0.000 0.807 205 P CB 0.821 32.351 31.700 -0.284 0.000 1.094 206 F N -2.174 117.711 119.950 -0.110 0.000 2.569 206 F HA 0.562 5.088 4.527 -0.002 0.000 0.312 206 F C -0.206 175.471 175.800 -0.206 0.000 1.109 206 F CA -1.324 56.603 58.000 -0.121 0.000 0.919 206 F CB 1.569 40.528 39.000 -0.069 0.000 1.211 206 F HN -0.015 nan 8.300 nan 0.000 0.446 207 K N 4.569 124.921 120.400 -0.081 0.000 2.253 207 K HA 0.678 4.998 4.320 -0.001 0.000 0.277 207 K C -1.172 175.400 176.600 -0.045 0.000 1.053 207 K CA -0.439 55.606 56.287 -0.404 0.000 0.892 207 K CB 1.516 33.317 32.500 -1.164 0.000 1.102 207 K HN 0.657 nan 8.250 nan 0.000 0.469 208 L N 4.596 125.886 121.223 0.112 0.000 2.386 208 L HA 0.630 4.970 4.340 -0.001 0.000 0.271 208 L C -0.525 176.573 176.870 0.381 0.000 0.993 208 L CA -1.214 53.775 54.840 0.248 0.000 0.819 208 L CB 0.934 42.918 42.059 -0.126 0.000 1.294 208 L HN 0.587 nan 8.230 nan 0.000 0.414 209 F N 0.525 120.670 119.950 0.326 0.000 2.620 209 F HA 0.853 5.380 4.527 -0.001 0.000 0.320 209 F C -0.517 175.453 175.800 0.284 0.000 1.069 209 F CA -0.880 57.154 58.000 0.057 0.000 0.953 209 F CB 2.199 40.792 39.000 -0.678 0.000 1.322 209 F HN 0.363 nan 8.300 nan 0.000 0.479 210 S N 2.686 118.412 115.700 0.043 0.000 2.550 210 S HA 0.549 5.019 4.470 -0.001 0.000 0.274 210 S C -1.673 172.968 174.600 0.069 0.000 1.110 210 S CA -0.514 57.625 58.200 -0.100 0.000 1.013 210 S CB 0.354 63.477 63.200 -0.128 0.000 1.152 210 S HN 0.685 nan 8.310 nan 0.000 0.450 211 I N 4.441 125.083 120.570 0.119 0.000 2.331 211 I HA 0.695 4.865 4.170 -0.001 0.000 0.292 211 I C 0.231 176.421 176.117 0.122 0.000 0.998 211 I CA 0.161 61.571 61.300 0.183 0.000 1.267 211 I CB 1.381 39.535 38.000 0.256 0.000 1.386 211 I HN 0.623 nan 8.210 nan 0.000 0.476 212 D N 3.814 124.291 120.400 0.128 0.000 2.692 212 D HA 0.338 4.977 4.640 -0.001 0.000 0.290 212 D C -1.014 175.316 176.300 0.050 0.000 1.281 212 D CA -0.839 53.213 54.000 0.087 0.000 0.804 212 D CB 1.637 42.435 40.800 -0.003 0.000 1.331 212 D HN 0.329 nan 8.370 nan 0.000 0.432 213 R N 0.017 120.484 120.500 -0.055 0.000 2.500 213 R HA 0.742 5.082 4.340 -0.001 0.000 0.275 213 R C -0.938 175.143 176.300 -0.366 0.000 1.051 213 R CA -0.109 55.787 56.100 -0.341 0.000 1.088 213 R CB 0.714 30.813 30.300 -0.334 0.000 1.063 213 R HN 0.439 nan 8.270 nan 0.000 0.511 214 C N 2.340 121.170 119.300 -0.783 0.000 3.173 214 C HA 0.583 5.042 4.460 -0.001 0.000 0.310 214 C C -1.735 172.458 174.990 -1.329 0.000 1.306 214 C CA -0.755 57.830 59.018 -0.722 0.000 1.426 214 C CB 1.462 28.938 27.740 -0.439 0.000 1.800 214 C HN 0.750 nan 8.230 nan 0.000 0.470 215 F N 1.706 121.356 119.950 -0.501 0.000 2.557 215 F HA 0.676 5.203 4.527 -0.001 0.000 0.316 215 F C 0.076 175.850 175.800 -0.044 0.000 1.141 215 F CA -0.506 57.368 58.000 -0.210 0.000 0.922 215 F CB 1.206 40.232 39.000 0.044 0.000 1.194 215 F HN 0.331 nan 8.300 nan 0.000 0.443 216 R N 2.657 123.286 120.500 0.214 0.000 2.538 216 R HA 0.470 4.810 4.340 -0.001 0.000 0.292 216 R C -0.759 175.433 176.300 -0.181 0.000 1.008 216 R CA -1.020 55.088 56.100 0.013 0.000 0.896 216 R CB 1.776 32.172 30.300 0.161 0.000 1.187 216 R HN 0.825 nan 8.270 nan 0.000 0.440 217 R N 2.528 122.634 120.500 -0.658 0.000 2.484 217 R HA 0.013 4.353 4.340 -0.001 0.000 0.293 217 R C -0.837 175.328 176.300 -0.224 0.000 1.023 217 R CA 0.695 56.353 56.100 -0.738 0.000 1.037 217 R CB 0.604 30.437 30.300 -0.778 0.000 0.951 217 R HN 0.463 nan 8.270 nan 0.000 0.418 218 E N 3.831 124.002 120.200 -0.049 0.000 2.241 218 E HA 0.033 4.383 4.350 -0.001 0.000 0.263 218 E C -0.179 176.437 176.600 0.028 0.000 0.882 218 E CA -0.520 55.875 56.400 -0.008 0.000 0.769 218 E CB 1.976 31.706 29.700 0.051 0.000 1.185 218 E HN 0.688 nan 8.360 nan 0.000 0.415 219 Q N 1.194 120.993 119.800 -0.001 0.000 2.248 219 Q HA -0.110 4.230 4.340 -0.001 0.000 0.208 219 Q C -0.012 176.014 176.000 0.043 0.000 0.984 219 Q CA 1.357 57.171 55.803 0.019 0.000 0.875 219 Q CB 0.242 28.982 28.738 0.004 0.000 0.910 219 Q HN 0.179 nan 8.270 nan 0.000 0.433 220 K N 0.051 120.486 120.400 0.058 0.000 2.582 220 K HA 0.171 4.490 4.320 -0.001 0.000 0.259 220 K C -1.561 175.112 176.600 0.122 0.000 0.973 220 K CA -0.193 56.142 56.287 0.081 0.000 0.880 220 K CB 1.810 34.354 32.500 0.073 0.000 1.310 220 K HN -0.039 nan 8.250 nan 0.000 0.443 221 E N 1.871 122.147 120.200 0.127 0.000 2.392 221 E HA 0.073 4.422 4.350 -0.001 0.000 0.259 221 E C -0.303 176.385 176.600 0.145 0.000 1.108 221 E CA 0.145 56.642 56.400 0.161 0.000 0.916 221 E CB 0.779 30.571 29.700 0.152 0.000 0.989 221 E HN 0.595 nan 8.360 nan 0.000 0.432 222 D N -0.480 120.003 120.400 0.139 0.000 3.557 222 D HA -0.037 4.602 4.640 -0.001 0.000 0.331 222 D C 0.459 176.789 176.300 0.050 0.000 1.442 222 D CA -0.609 53.444 54.000 0.089 0.000 0.971 222 D CB -0.311 40.531 40.800 0.071 0.000 1.423 222 D HN 0.383 nan 8.370 nan 0.000 0.604 223 K N -0.175 120.225 120.400 0.001 0.000 2.211 223 K HA -0.025 4.294 4.320 -0.001 0.000 0.203 223 K C 1.020 177.571 176.600 -0.082 0.000 1.050 223 K CA 1.858 58.130 56.287 -0.025 0.000 0.945 223 K CB -0.250 32.236 32.500 -0.024 0.000 0.732 223 K HN 0.305 nan 8.250 nan 0.000 0.451 224 S N -0.354 115.221 115.700 -0.209 0.000 2.730 224 S HA 0.192 4.662 4.470 -0.001 0.000 0.244 224 S C -0.478 173.818 174.600 -0.507 0.000 1.022 224 S CA -0.925 57.058 58.200 -0.362 0.000 1.014 224 S CB -0.064 62.850 63.200 -0.477 0.000 0.963 224 S HN 0.274 nan 8.310 nan 0.000 0.540 225 H N 0.507 119.601 119.070 0.040 0.000 2.966 225 H HA 0.603 5.158 4.556 -0.001 0.000 0.347 225 H C -1.195 174.187 175.328 0.091 0.000 1.048 225 H CA -0.650 55.425 56.048 0.044 0.000 1.295 225 H CB 1.344 31.130 29.762 0.040 0.000 1.744 225 H HN 0.186 nan 8.280 nan 0.000 0.513 226 L N 2.235 123.605 121.223 0.247 0.000 2.371 226 L HA 0.377 4.717 4.340 -0.001 0.000 0.262 226 L C 1.350 178.403 176.870 0.304 0.000 1.006 226 L CA -0.720 54.276 54.840 0.260 0.000 0.818 226 L CB 2.512 44.727 42.059 0.261 0.000 1.354 226 L HN 0.480 nan 8.230 nan 0.000 0.415 227 M N -0.231 119.536 119.600 0.279 0.000 2.236 227 M HA 0.029 4.508 4.480 -0.001 0.000 0.266 227 M C 0.254 176.694 176.300 0.234 0.000 1.070 227 M CA 1.142 56.639 55.300 0.328 0.000 1.137 227 M CB -0.044 32.774 32.600 0.364 0.000 1.378 227 M HN 0.630 nan 8.290 nan 0.000 0.426 228 T N 0.128 114.717 114.554 0.059 0.000 2.945 228 T HA 0.571 4.920 4.350 -0.001 0.000 0.286 228 T C -0.916 173.638 174.700 -0.242 0.000 1.025 228 T CA -0.500 61.345 62.100 -0.425 0.000 1.039 228 T CB 1.446 70.041 68.868 -0.455 0.000 1.068 228 T HN 0.294 nan 8.240 nan 0.000 0.497 229 Y N -1.837 118.192 120.300 -0.451 0.000 2.852 229 Y HA 0.617 5.167 4.550 -0.001 0.000 0.350 229 Y C -1.578 174.018 175.900 -0.507 0.000 1.272 229 Y CA -1.606 56.310 58.100 -0.306 0.000 1.086 229 Y CB 0.580 38.984 38.460 -0.094 0.000 1.408 229 Y HN 0.671 nan 8.280 nan 0.000 0.447 230 H N 0.044 119.220 119.070 0.175 0.000 2.572 230 H HA 0.742 5.298 4.556 -0.001 0.000 0.359 230 H C -1.135 174.316 175.328 0.204 0.000 1.134 230 H CA -0.868 55.244 56.048 0.107 0.000 1.187 230 H CB 2.143 31.942 29.762 0.061 0.000 1.597 230 H HN 0.730 nan 8.280 nan 0.000 0.524 231 S N 1.754 117.625 115.700 0.284 0.000 2.561 231 S HA 0.731 5.200 4.470 -0.001 0.000 0.303 231 S C -0.741 174.002 174.600 0.238 0.000 1.110 231 S CA -0.670 57.686 58.200 0.259 0.000 1.034 231 S CB 0.473 63.836 63.200 0.273 0.000 1.010 231 S HN 0.843 nan 8.310 nan 0.000 0.482 232 A N 3.385 126.353 122.820 0.246 0.000 2.328 232 A HA 0.765 5.085 4.320 -0.001 0.000 0.284 232 A C 0.147 177.927 177.584 0.327 0.000 1.160 232 A CA -0.416 51.801 52.037 0.300 0.000 0.818 232 A CB 0.752 19.948 19.000 0.326 0.000 1.087 232 A HN 0.841 nan 8.150 nan 0.000 0.504 233 S N -0.063 115.835 115.700 0.330 0.000 2.537 233 S HA 0.669 5.139 4.470 -0.001 0.000 0.270 233 S C -0.793 174.029 174.600 0.370 0.000 1.142 233 S CA -0.036 58.413 58.200 0.416 0.000 0.870 233 S CB 0.968 64.491 63.200 0.539 0.000 1.112 233 S HN 1.827 nan 8.310 nan 0.000 0.466 234 C N 1.807 121.264 119.300 0.262 0.000 3.090 234 C HA 1.035 5.494 4.460 -0.001 0.000 0.305 234 C C -0.510 174.253 174.990 -0.377 0.000 1.292 234 C CA -0.610 58.401 59.018 -0.011 0.000 1.482 234 C CB 0.555 28.313 27.740 0.030 0.000 1.897 234 C HN 1.186 nan 8.230 nan 0.000 0.469 235 A N 1.776 124.187 122.820 -0.682 0.000 2.381 235 A HA 0.838 5.157 4.320 -0.001 0.000 0.299 235 A C -1.083 176.313 177.584 -0.313 0.000 1.049 235 A CA -0.437 51.173 52.037 -0.712 0.000 0.715 235 A CB 0.737 18.953 19.000 -1.306 0.000 1.222 235 A HN 0.941 nan 8.150 nan 0.000 0.428 236 I N 2.361 122.804 120.570 -0.212 0.000 2.382 236 I HA 0.544 4.713 4.170 -0.001 0.000 0.286 236 I C 0.368 176.375 176.117 -0.183 0.000 1.002 236 I CA -0.405 60.794 61.300 -0.169 0.000 1.135 236 I CB 1.799 39.705 38.000 -0.157 0.000 1.288 236 I HN 0.722 nan 8.210 nan 0.000 0.448 237 A N 4.963 127.662 122.820 -0.201 0.000 2.318 237 A HA 0.966 5.285 4.320 -0.001 0.000 0.324 237 A C 0.003 177.329 177.584 -0.429 0.000 1.170 237 A CA -0.402 51.470 52.037 -0.274 0.000 0.810 237 A CB 1.343 20.222 19.000 -0.202 0.000 1.198 237 A HN 0.903 nan 8.150 nan 0.000 0.484 238 G N 0.632 109.259 108.800 -0.287 0.000 2.368 238 G HA2 0.448 4.408 3.960 -0.001 0.000 0.293 238 G HA3 0.448 4.408 3.960 -0.001 0.000 0.293 238 G C -1.279 173.522 174.900 -0.164 0.000 1.467 238 G CA -0.827 44.114 45.100 -0.265 0.000 0.804 238 G HN 0.767 nan 8.290 nan 0.000 0.535 239 E N -0.251 119.866 120.200 -0.138 0.000 2.465 239 E HA 0.417 4.766 4.350 -0.001 0.000 0.260 239 E C 1.354 177.899 176.600 -0.091 0.000 0.980 239 E CA 1.955 58.298 56.400 -0.095 0.000 0.927 239 E CB 0.404 30.056 29.700 -0.080 0.000 0.934 239 E HN 2.037 nan 8.360 nan 0.000 0.459 240 G N 2.756 111.512 108.800 -0.073 0.000 2.160 240 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.251 240 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.251 240 G C 0.090 174.939 174.900 -0.084 0.000 1.008 240 G CA 0.204 45.263 45.100 -0.069 0.000 0.724 240 G HN 0.466 nan 8.290 nan 0.000 0.514 241 V N 1.733 121.589 119.914 -0.096 0.000 2.614 241 V HA 0.587 4.707 4.120 -0.001 0.000 0.291 241 V C 0.452 176.485 176.094 -0.101 0.000 1.049 241 V CA 0.435 62.666 62.300 -0.114 0.000 1.038 241 V CB 1.394 33.137 31.823 -0.134 0.000 0.980 241 V HN 0.696 nan 8.190 nan 0.000 0.481 242 D N 3.087 123.417 120.400 -0.117 0.000 2.946 242 D HA 0.236 4.875 4.640 -0.001 0.000 0.337 242 D C 0.925 177.142 176.300 -0.137 0.000 1.332 242 D CA -0.767 53.172 54.000 -0.103 0.000 0.935 242 D CB 0.825 41.578 40.800 -0.079 0.000 1.440 242 D HN 0.213 nan 8.370 nan 0.000 0.540 243 I N 0.288 120.798 120.570 -0.101 0.000 2.248 243 I HA -0.289 3.881 4.170 -0.001 0.000 0.248 243 I C 1.709 177.671 176.117 -0.258 0.000 1.107 243 I CA 1.227 62.472 61.300 -0.092 0.000 1.373 243 I CB -0.480 37.517 38.000 -0.005 0.000 1.055 243 I HN 0.328 nan 8.210 nan 0.000 0.418 244 N N 0.847 119.416 118.700 -0.217 0.000 2.149 244 N HA -0.208 4.531 4.740 -0.001 0.000 0.188 244 N C 1.338 176.658 175.510 -0.316 0.000 1.019 244 N CA 1.514 54.413 53.050 -0.252 0.000 0.857 244 N CB -0.439 37.950 38.487 -0.164 0.000 0.997 244 N HN 0.456 nan 8.380 nan 0.000 0.426 245 D N 0.561 120.789 120.400 -0.287 0.000 2.144 245 D HA -0.088 4.551 4.640 -0.001 0.000 0.199 245 D C 1.986 178.029 176.300 -0.428 0.000 0.984 245 D CA 1.024 54.857 54.000 -0.278 0.000 0.834 245 D CB -0.367 40.306 40.800 -0.211 0.000 0.955 245 D HN 0.324 nan 8.370 nan 0.000 0.465 246 G N 1.325 109.701 108.800 -0.707 0.000 2.446 246 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.217 246 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.217 246 G C 1.685 175.750 174.900 -1.393 0.000 1.168 246 G CA 0.662 44.922 45.100 -1.401 0.000 0.771 246 G HN 0.266 nan 8.290 nan 0.000 0.551 247 K N 0.550 120.253 120.400 -1.161 0.000 2.097 247 K HA 0.140 4.459 4.320 -0.001 0.000 0.205 247 K C 2.915 179.279 176.600 -0.394 0.000 1.050 247 K CA 0.878 56.626 56.287 -0.900 0.000 0.938 247 K CB -0.162 31.695 32.500 -1.072 0.000 0.718 247 K HN 0.268 nan 8.250 nan 0.000 0.442 248 A N 1.330 123.946 122.820 -0.340 0.000 1.898 248 A HA -0.105 4.215 4.320 -0.001 0.000 0.216 248 A C 2.104 179.593 177.584 -0.159 0.000 1.181 248 A CA 1.182 53.101 52.037 -0.196 0.000 0.620 248 A CB -0.471 18.436 19.000 -0.155 0.000 0.819 248 A HN 0.147 nan 8.150 nan 0.000 0.442 249 I N -0.375 120.094 120.570 -0.167 0.000 2.233 249 I HA -0.198 3.971 4.170 -0.001 0.000 0.243 249 I C 2.975 179.008 176.117 -0.140 0.000 1.093 249 I CA 0.829 62.064 61.300 -0.107 0.000 1.380 249 I CB -0.398 37.579 38.000 -0.037 0.000 1.067 249 I HN 0.332 nan 8.210 nan 0.000 0.413 250 A N 0.566 123.309 122.820 -0.129 0.000 1.927 250 A HA -0.329 3.990 4.320 -0.001 0.000 0.220 250 A C 2.306 179.788 177.584 -0.169 0.000 1.185 250 A CA 2.444 54.471 52.037 -0.016 0.000 0.639 250 A CB -0.749 18.414 19.000 0.271 0.000 0.820 250 A HN 0.553 nan 8.150 nan 0.000 0.451 251 E N -0.998 119.007 120.200 -0.326 0.000 2.028 251 E HA -0.055 4.294 4.350 -0.001 0.000 0.190 251 E C 2.170 178.611 176.600 -0.266 0.000 0.984 251 E CA 0.909 56.904 56.400 -0.676 0.000 0.800 251 E CB -0.488 28.884 29.700 -0.547 0.000 0.758 251 E HN 0.477 nan 8.360 nan 0.000 0.448 252 G N 1.307 110.016 108.800 -0.151 0.000 2.442 252 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.219 252 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.219 252 G C 1.500 176.371 174.900 -0.049 0.000 1.141 252 G CA 0.883 45.942 45.100 -0.068 0.000 0.763 252 G HN 0.250 nan 8.290 nan 0.000 0.554 253 L N 0.087 121.243 121.223 -0.112 0.000 1.973 253 L HA 0.167 4.507 4.340 -0.001 0.000 0.208 253 L C 2.795 179.740 176.870 0.125 0.000 1.073 253 L CA 1.270 56.036 54.840 -0.122 0.000 0.746 253 L CB -0.347 41.524 42.059 -0.313 0.000 0.891 253 L HN 0.161 nan 8.230 nan 0.000 0.433 254 L N -0.741 120.565 121.223 0.138 0.000 2.275 254 L HA -0.143 4.196 4.340 -0.001 0.000 0.215 254 L C 2.556 179.808 176.870 0.636 0.000 1.119 254 L CA 1.137 56.195 54.840 0.363 0.000 0.790 254 L CB -0.674 41.584 42.059 0.331 0.000 0.919 254 L HN 0.484 nan 8.230 nan 0.000 0.443 255 S N -1.060 114.946 115.700 0.510 0.000 2.428 255 S HA -0.190 4.279 4.470 -0.001 0.000 0.230 255 S C 1.741 176.509 174.600 0.281 0.000 1.014 255 S CA 0.467 58.939 58.200 0.453 0.000 0.957 255 S CB -0.262 63.141 63.200 0.339 0.000 0.784 255 S HN 0.474 nan 8.310 nan 0.000 0.499 256 Q N -0.301 119.656 119.800 0.262 0.000 2.515 256 Q HA 0.155 4.494 4.340 -0.001 0.000 0.212 256 Q C -0.173 175.845 176.000 0.030 0.000 0.970 256 Q CA 0.594 56.469 55.803 0.120 0.000 0.941 256 Q CB -0.194 28.582 28.738 0.063 0.000 0.998 256 Q HN 0.655 nan 8.270 nan 0.000 0.518 257 F N -0.972 119.057 119.950 0.130 0.000 2.791 257 F HA 0.317 4.844 4.527 -0.001 0.000 0.308 257 F C 1.147 176.927 175.800 -0.032 0.000 1.138 257 F CA -0.055 58.008 58.000 0.105 0.000 1.294 257 F CB 0.924 40.068 39.000 0.240 0.000 0.975 257 F HN 0.023 nan 8.300 nan 0.000 0.512 258 G N -0.053 108.767 108.800 0.034 0.000 2.155 258 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.257 258 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.257 258 G C 0.171 174.732 174.900 -0.564 0.000 0.983 258 G CA -0.302 44.661 45.100 -0.229 0.000 0.676 258 G HN 0.254 nan 8.290 nan 0.000 0.528 259 F N 0.400 120.267 119.950 -0.138 0.000 2.412 259 F HA 0.518 5.045 4.527 -0.001 0.000 0.348 259 F C 1.737 177.369 175.800 -0.280 0.000 1.102 259 F CA 0.639 58.471 58.000 -0.280 0.000 1.196 259 F CB 1.481 40.365 39.000 -0.194 0.000 1.144 259 F HN -0.019 nan 8.300 nan 0.000 0.541 260 T N 0.515 114.948 114.554 -0.202 0.000 3.087 260 T HA 0.032 4.381 4.350 -0.001 0.000 0.237 260 T C 0.442 175.030 174.700 -0.186 0.000 0.990 260 T CA 0.267 62.290 62.100 -0.129 0.000 1.160 260 T CB -0.035 68.778 68.868 -0.090 0.000 0.923 260 T HN 0.329 nan 8.240 nan 0.000 0.442 261 N N -0.162 118.295 118.700 -0.406 0.000 2.471 261 N HA 0.598 5.337 4.740 -0.001 0.000 0.288 261 N C -1.822 173.356 175.510 -0.553 0.000 1.220 261 N CA -0.750 52.132 53.050 -0.280 0.000 0.893 261 N CB 1.155 39.518 38.487 -0.206 0.000 1.256 261 N HN 0.040 nan 8.380 nan 0.000 0.534 262 F N -0.073 120.060 119.950 0.305 0.000 2.596 262 F HA 0.441 4.968 4.527 -0.001 0.000 0.311 262 F C 0.062 175.871 175.800 0.015 0.000 1.116 262 F CA -0.760 57.348 58.000 0.180 0.000 0.957 262 F CB 1.893 40.821 39.000 -0.120 0.000 1.250 262 F HN 0.081 nan 8.300 nan 0.000 0.444 263 K N 2.151 122.552 120.400 0.001 0.000 2.318 263 K HA 0.636 4.956 4.320 -0.001 0.000 0.249 263 K C -1.617 174.765 176.600 -0.365 0.000 0.942 263 K CA -0.781 55.362 56.287 -0.239 0.000 0.808 263 K CB 2.368 34.631 32.500 -0.395 0.000 1.189 263 K HN 0.487 nan 8.250 nan 0.000 0.428 264 F N 2.780 122.804 119.950 0.123 0.000 2.449 264 F HA 0.375 4.901 4.527 -0.001 0.000 0.344 264 F C 0.002 175.816 175.800 0.023 0.000 1.180 264 F CA -0.738 57.331 58.000 0.115 0.000 1.209 264 F CB 0.428 39.522 39.000 0.157 0.000 1.440 264 F HN 0.193 nan 8.300 nan 0.000 0.526 265 I N 4.118 124.767 120.570 0.133 0.000 2.496 265 I HA 0.172 4.341 4.170 -0.001 0.000 0.285 265 I C -2.127 174.009 176.117 0.031 0.000 1.080 265 I CA -1.843 59.478 61.300 0.035 0.000 1.404 265 I CB 0.672 38.652 38.000 -0.033 0.000 1.403 265 I HN 0.153 nan 8.210 nan 0.000 0.539 266 P HA 0.024 nan 4.420 nan 0.000 0.271 266 P C -0.829 176.460 177.300 -0.018 0.000 1.216 266 P CA -0.252 62.830 63.100 -0.030 0.000 0.771 266 P CB 0.457 32.143 31.700 -0.024 0.000 0.864 267 D N 2.468 122.848 120.400 -0.034 0.000 2.343 267 D HA -0.013 4.626 4.640 -0.001 0.000 0.255 267 D C 0.985 177.291 176.300 0.009 0.000 1.187 267 D CA 0.118 54.117 54.000 -0.002 0.000 0.875 267 D CB 0.523 41.319 40.800 -0.007 0.000 1.136 267 D HN 0.333 nan 8.370 nan 0.000 0.469 268 E N 2.685 122.898 120.200 0.021 0.000 2.265 268 E HA -0.180 4.169 4.350 -0.001 0.000 0.196 268 E C 1.418 178.036 176.600 0.030 0.000 0.996 268 E CA 0.734 57.147 56.400 0.021 0.000 0.832 268 E CB 0.343 30.056 29.700 0.022 0.000 0.756 268 E HN 0.497 nan 8.360 nan 0.000 0.491 269 K N 0.922 121.346 120.400 0.040 0.000 2.009 269 K HA -0.136 4.183 4.320 -0.001 0.000 0.210 269 K C 0.445 177.076 176.600 0.052 0.000 1.049 269 K CA 0.962 57.281 56.287 0.052 0.000 0.929 269 K CB -0.090 32.452 32.500 0.070 0.000 0.714 269 K HN -0.060 nan 8.250 nan 0.000 0.440 270 K N 1.221 121.650 120.400 0.049 0.000 3.393 270 K HA -0.109 4.210 4.320 -0.001 0.000 0.272 270 K C -1.046 175.591 176.600 0.062 0.000 1.004 270 K CA -0.039 56.278 56.287 0.049 0.000 0.764 270 K CB -1.668 30.854 32.500 0.038 0.000 1.373 270 K HN 0.139 nan 8.250 nan 0.000 0.458 271 S N 1.131 116.872 115.700 0.068 0.000 2.537 271 S HA 0.004 4.473 4.470 -0.001 0.000 0.286 271 S C 1.180 175.775 174.600 -0.008 0.000 1.299 271 S CA -0.185 58.043 58.200 0.047 0.000 1.067 271 S CB 0.823 64.016 63.200 -0.012 0.000 0.864 271 S HN 0.244 nan 8.310 nan 0.000 0.494 272 K N 1.589 122.043 120.400 0.089 0.000 2.458 272 K HA 0.008 4.328 4.320 -0.001 0.000 0.194 272 K C 0.639 177.311 176.600 0.121 0.000 1.024 272 K CA 0.300 56.644 56.287 0.096 0.000 1.108 272 K CB -0.061 32.505 32.500 0.110 0.000 0.846 272 K HN 0.875 nan 8.250 nan 0.000 0.518 273 Y N -2.183 118.132 120.300 0.025 0.000 2.466 273 Y HA 0.215 4.764 4.550 -0.001 0.000 0.272 273 Y C -0.200 175.762 175.900 0.104 0.000 1.169 273 Y CA -0.819 57.262 58.100 -0.033 0.000 1.285 273 Y CB -0.246 38.060 38.460 -0.257 0.000 1.078 273 Y HN -0.133 nan 8.280 nan 0.000 0.523 274 Y N 0.859 121.035 120.300 -0.206 0.000 2.393 274 Y HA 0.332 4.881 4.550 -0.001 0.000 0.341 274 Y C 0.626 176.516 175.900 -0.016 0.000 0.988 274 Y CA -1.714 56.324 58.100 -0.105 0.000 1.078 274 Y CB 1.577 39.889 38.460 -0.246 0.000 1.203 274 Y HN -0.132 nan 8.280 nan 0.000 0.453 275 T N 5.912 120.590 114.554 0.208 0.000 2.923 275 T HA -0.090 4.260 4.350 -0.001 0.000 0.304 275 T C -1.615 173.127 174.700 0.069 0.000 1.044 275 T CA -0.659 61.508 62.100 0.113 0.000 1.141 275 T CB 0.373 69.290 68.868 0.082 0.000 1.023 275 T HN 0.506 nan 8.240 nan 0.000 0.533 276 P HA -0.187 nan 4.420 nan 0.000 0.210 276 P C 1.188 178.496 177.300 0.013 0.000 1.151 276 P CA 1.391 64.513 63.100 0.035 0.000 0.949 276 P CB 0.106 31.824 31.700 0.031 0.000 0.786 277 E N -1.497 118.705 120.200 0.004 0.000 2.511 277 E HA 0.001 4.351 4.350 -0.001 0.000 0.196 277 E C 1.046 177.628 176.600 -0.030 0.000 1.066 277 E CA 0.292 56.686 56.400 -0.010 0.000 0.871 277 E CB -0.374 29.322 29.700 -0.005 0.000 0.863 277 E HN 0.267 nan 8.360 nan 0.000 0.520 278 T N 0.128 114.657 114.554 -0.042 0.000 2.833 278 T HA -0.001 4.349 4.350 -0.001 0.000 0.312 278 T C -0.279 174.313 174.700 -0.178 0.000 1.085 278 T CA -0.152 61.892 62.100 -0.094 0.000 0.955 278 T CB 0.482 69.296 68.868 -0.091 0.000 1.353 278 T HN 0.217 nan 8.240 nan 0.000 0.544 279 Q N 0.732 120.312 119.800 -0.367 0.000 2.389 279 Q HA -0.118 4.222 4.340 -0.001 0.000 0.320 279 Q C -1.483 174.278 176.000 -0.399 0.000 1.284 279 Q CA 0.235 55.749 55.803 -0.482 0.000 0.829 279 Q CB -1.271 27.322 28.738 -0.241 0.000 0.948 279 Q HN 0.695 nan 8.270 nan 0.000 0.310 280 T N 3.891 118.033 114.554 -0.687 0.000 2.885 280 T HA 0.561 4.910 4.350 -0.001 0.000 0.285 280 T C -0.717 173.702 174.700 -0.467 0.000 1.019 280 T CA -0.534 61.197 62.100 -0.614 0.000 1.010 280 T CB 1.315 69.586 68.868 -0.996 0.000 1.022 280 T HN 0.488 nan 8.240 nan 0.000 0.466 281 E N 0.953 121.058 120.200 -0.158 0.000 2.133 281 E HA 0.570 4.920 4.350 -0.001 0.000 0.274 281 E C -1.013 175.632 176.600 0.076 0.000 0.930 281 E CA -0.944 55.428 56.400 -0.046 0.000 0.770 281 E CB 1.108 30.829 29.700 0.035 0.000 1.104 281 E HN 0.190 nan 8.360 nan 0.000 0.403 282 V N 3.954 123.892 119.914 0.041 0.000 2.461 282 V HA 0.100 4.220 4.120 -0.001 0.000 0.275 282 V C -0.898 175.165 176.094 -0.051 0.000 1.047 282 V CA -0.332 62.035 62.300 0.111 0.000 0.955 282 V CB -0.341 31.605 31.823 0.205 0.000 0.988 282 V HN 0.611 nan 8.190 nan 0.000 0.471 283 Y N 3.163 123.457 120.300 -0.010 0.000 2.345 283 Y HA 0.663 5.212 4.550 -0.001 0.000 0.331 283 Y C 0.474 176.500 175.900 0.210 0.000 0.959 283 Y CA -0.390 57.760 58.100 0.084 0.000 1.204 283 Y CB 1.559 40.061 38.460 0.071 0.000 1.135 283 Y HN 0.732 nan 8.280 nan 0.000 0.477 284 A N 3.388 126.257 122.820 0.082 0.000 2.303 284 A HA 0.528 4.847 4.320 -0.001 0.000 0.317 284 A C -1.707 175.814 177.584 -0.105 0.000 1.149 284 A CA -0.558 51.346 52.037 -0.222 0.000 0.822 284 A CB 0.459 18.961 19.000 -0.831 0.000 1.131 284 A HN 0.714 nan 8.150 nan 0.000 0.493 285 Y N 0.712 120.626 120.300 -0.644 0.000 2.330 285 Y HA 0.518 5.068 4.550 -0.001 0.000 0.336 285 Y C -0.219 175.540 175.900 -0.235 0.000 1.036 285 Y CA -0.003 57.606 58.100 -0.818 0.000 1.125 285 Y CB 1.012 38.483 38.460 -1.648 0.000 1.194 285 Y HN 0.810 nan 8.280 nan 0.000 0.469 286 H N 7.407 126.011 119.070 -0.778 0.000 2.589 286 H HA 0.342 4.897 4.556 -0.001 0.000 0.335 286 H C -2.162 172.684 175.328 -0.803 0.000 1.019 286 H CA -2.442 53.229 56.048 -0.628 0.000 1.213 286 H CB 2.147 31.574 29.762 -0.557 0.000 1.472 286 H HN 0.447 nan 8.280 nan 0.000 0.508 287 P HA -0.136 nan 4.420 nan 0.000 0.215 287 P C 1.131 178.383 177.300 -0.081 0.000 1.157 287 P CA 1.155 64.154 63.100 -0.168 0.000 0.859 287 P CB 0.388 32.043 31.700 -0.076 0.000 0.786 288 K N -0.318 120.119 120.400 0.061 0.000 2.034 288 K HA -0.151 4.169 4.320 -0.001 0.000 0.214 288 K C 1.921 178.476 176.600 -0.076 0.000 1.051 288 K CA 1.335 57.633 56.287 0.018 0.000 0.931 288 K CB -1.075 31.437 32.500 0.021 0.000 0.715 288 K HN 0.130 nan 8.250 nan 0.000 0.446 289 L N 0.878 122.023 121.223 -0.129 0.000 2.217 289 L HA -0.027 4.312 4.340 -0.001 0.000 0.211 289 L C 0.790 177.557 176.870 -0.172 0.000 1.107 289 L CA 1.070 55.805 54.840 -0.175 0.000 0.783 289 L CB -0.935 40.999 42.059 -0.209 0.000 0.919 289 L HN 0.353 nan 8.230 nan 0.000 0.442 290 K N 1.348 121.589 120.400 -0.265 0.000 3.393 290 K HA -0.197 4.123 4.320 -0.001 0.000 0.272 290 K C -0.025 176.447 176.600 -0.214 0.000 1.004 290 K CA 0.607 56.757 56.287 -0.228 0.000 0.764 290 K CB -0.956 31.520 32.500 -0.040 0.000 1.373 290 K HN 0.557 nan 8.250 nan 0.000 0.458 291 E N -0.377 119.516 120.200 -0.512 0.000 2.422 291 E HA 0.200 4.549 4.350 -0.001 0.000 0.289 291 E C -1.183 175.274 176.600 -0.239 0.000 0.985 291 E CA -0.658 55.631 56.400 -0.186 0.000 0.812 291 E CB 0.886 30.542 29.700 -0.074 0.000 1.226 291 E HN 0.178 nan 8.360 nan 0.000 0.419 292 W N 4.226 125.591 121.300 0.108 0.000 2.272 292 W HA 0.466 5.125 4.660 -0.001 0.000 0.318 292 W C -0.271 176.341 176.519 0.155 0.000 1.255 292 W CA -0.202 57.249 57.345 0.177 0.000 1.200 292 W CB 0.635 30.221 29.460 0.210 0.000 1.170 292 W HN 0.248 nan 8.180 nan 0.000 0.549 293 L N 2.453 123.894 121.223 0.364 0.000 2.436 293 L HA 0.288 4.628 4.340 -0.001 0.000 0.268 293 L C -0.060 176.782 176.870 -0.047 0.000 0.974 293 L CA -1.285 53.659 54.840 0.173 0.000 0.826 293 L CB 1.891 44.009 42.059 0.098 0.000 1.291 293 L HN 0.405 nan 8.230 nan 0.000 0.406 294 E N 1.665 121.660 120.200 -0.341 0.000 2.414 294 E HA 0.154 4.504 4.350 -0.001 0.000 0.263 294 E C -0.176 176.215 176.600 -0.349 0.000 1.000 294 E CA 0.202 56.142 56.400 -0.767 0.000 0.914 294 E CB 1.428 30.660 29.700 -0.780 0.000 0.948 294 E HN 0.462 nan 8.360 nan 0.000 0.444 295 V N 2.393 122.117 119.914 -0.316 0.000 3.154 295 V HA 0.490 4.610 4.120 -0.001 0.000 0.221 295 V C -0.356 175.656 176.094 -0.137 0.000 1.504 295 V CA 0.814 62.980 62.300 -0.223 0.000 1.243 295 V CB 0.297 31.901 31.823 -0.365 0.000 1.115 295 V HN 0.763 nan 8.190 nan 0.000 0.481 296 A N -0.452 122.309 122.820 -0.097 0.000 2.530 296 A HA 0.901 5.220 4.320 -0.001 0.000 0.288 296 A C -0.589 177.016 177.584 0.036 0.000 1.172 296 A CA -0.163 51.880 52.037 0.010 0.000 0.733 296 A CB 2.021 21.062 19.000 0.068 0.000 1.320 296 A HN 0.295 nan 8.150 nan 0.000 0.419 297 T N 0.905 115.520 114.554 0.101 0.000 3.032 297 T HA 0.604 4.953 4.350 -0.001 0.000 0.312 297 T C -1.343 173.439 174.700 0.137 0.000 1.078 297 T CA -0.155 61.976 62.100 0.051 0.000 1.028 297 T CB 0.625 69.530 68.868 0.062 0.000 1.091 297 T HN 1.037 nan 8.240 nan 0.000 0.457 298 F N 0.419 120.368 119.950 -0.002 0.000 2.603 298 F HA 1.005 5.531 4.527 -0.001 0.000 0.317 298 F C -0.019 175.546 175.800 -0.392 0.000 1.066 298 F CA -1.059 56.875 58.000 -0.110 0.000 0.941 298 F CB 1.361 40.303 39.000 -0.096 0.000 1.291 298 F HN 0.774 nan 8.300 nan 0.000 0.472 299 G N 0.213 108.744 108.800 -0.449 0.000 2.649 299 G HA2 0.570 4.529 3.960 -0.001 0.000 0.290 299 G HA3 0.570 4.529 3.960 -0.001 0.000 0.290 299 G C -2.427 172.145 174.900 -0.546 0.000 1.426 299 G CA -0.996 43.469 45.100 -1.059 0.000 0.794 299 G HN 0.713 nan 8.290 nan 0.000 0.483 300 V N 1.106 120.828 119.914 -0.320 0.000 2.384 300 V HA 0.332 4.451 4.120 -0.001 0.000 0.287 300 V C -0.731 175.478 176.094 0.192 0.000 1.020 300 V CA -0.945 61.301 62.300 -0.091 0.000 0.850 300 V CB 0.810 32.603 31.823 -0.049 0.000 0.987 300 V HN 0.546 nan 8.190 nan 0.000 0.436 301 Y N 2.143 122.605 120.300 0.270 0.000 2.712 301 Y HA 0.051 4.600 4.550 -0.001 0.000 0.333 301 Y C 1.294 177.337 175.900 0.238 0.000 1.225 301 Y CA 0.178 58.468 58.100 0.317 0.000 1.499 301 Y CB 0.378 38.961 38.460 0.205 0.000 1.288 301 Y HN 0.658 nan 8.280 nan 0.000 0.575 302 S N 4.717 120.667 115.700 0.416 0.000 2.537 302 S HA 0.070 4.540 4.470 -0.001 0.000 0.286 302 S C -1.405 173.341 174.600 0.242 0.000 1.299 302 S CA -1.225 57.130 58.200 0.257 0.000 1.067 302 S CB 0.558 63.875 63.200 0.195 0.000 0.864 302 S HN 0.433 nan 8.310 nan 0.000 0.494 303 P HA -0.147 nan 4.420 nan 0.000 0.217 303 P C 1.457 178.834 177.300 0.128 0.000 1.148 303 P CA 0.836 64.022 63.100 0.143 0.000 0.834 303 P CB -0.008 31.750 31.700 0.097 0.000 0.783 304 V N 0.162 120.141 119.914 0.109 0.000 2.233 304 V HA -0.287 3.833 4.120 -0.001 0.000 0.247 304 V C 2.484 178.615 176.094 0.063 0.000 1.050 304 V CA 2.475 64.818 62.300 0.072 0.000 1.010 304 V CB -1.750 30.108 31.823 0.057 0.000 0.637 304 V HN 0.129 nan 8.190 nan 0.000 0.444 305 A N -0.689 122.179 122.820 0.081 0.000 1.930 305 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 305 A C 2.229 179.915 177.584 0.170 0.000 1.175 305 A CA 1.623 53.660 52.037 -0.001 0.000 0.627 305 A CB -0.515 18.420 19.000 -0.108 0.000 0.815 305 A HN 0.493 nan 8.150 nan 0.000 0.443 306 L N 0.349 121.771 121.223 0.332 0.000 2.017 306 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 306 L C 2.992 180.021 176.870 0.265 0.000 1.073 306 L CA 1.726 56.804 54.840 0.397 0.000 0.745 306 L CB -0.382 41.870 42.059 0.321 0.000 0.894 306 L HN 0.580 nan 8.230 nan 0.000 0.432 307 S N -1.038 114.758 115.700 0.161 0.000 2.428 307 S HA -0.131 4.338 4.470 -0.001 0.000 0.230 307 S C 1.825 176.455 174.600 0.050 0.000 1.014 307 S CA 0.508 58.769 58.200 0.101 0.000 0.957 307 S CB -0.261 62.980 63.200 0.069 0.000 0.784 307 S HN 0.332 nan 8.310 nan 0.000 0.499 308 K N 0.114 120.518 120.400 0.006 0.000 2.280 308 K HA -0.029 4.290 4.320 -0.001 0.000 0.202 308 K C 0.679 177.134 176.600 -0.241 0.000 1.047 308 K CA 1.212 57.417 56.287 -0.136 0.000 0.942 308 K CB -0.215 32.150 32.500 -0.225 0.000 0.739 308 K HN 0.538 nan 8.250 nan 0.000 0.457 309 Y N -0.308 120.007 120.300 0.025 0.000 2.507 309 Y HA 0.160 4.710 4.550 0.001 0.000 0.254 309 Y C 0.983 176.932 175.900 0.082 0.000 1.171 309 Y CA -0.002 58.136 58.100 0.063 0.000 1.238 309 Y CB 1.196 39.741 38.460 0.143 0.000 1.148 309 Y HN 0.140 nan 8.280 nan 0.000 0.525 310 G N 1.703 110.603 108.800 0.166 0.000 2.295 310 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.287 310 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.287 310 G C -0.230 174.762 174.900 0.153 0.000 1.055 310 G CA 0.059 45.236 45.100 0.129 0.000 0.922 310 G HN 0.378 nan 8.290 nan 0.000 0.503 311 I N 0.402 121.081 120.570 0.182 0.000 2.328 311 I HA 0.262 4.431 4.170 -0.001 0.000 0.287 311 I C 0.484 176.675 176.117 0.125 0.000 1.012 311 I CA -0.908 60.492 61.300 0.167 0.000 1.195 311 I CB 1.242 39.368 38.000 0.210 0.000 1.350 311 I HN -0.036 nan 8.210 nan 0.000 0.464 312 D N 4.254 124.706 120.400 0.087 0.000 2.216 312 D HA -0.022 4.617 4.640 -0.001 0.000 0.208 312 D C 0.967 177.290 176.300 0.039 0.000 0.960 312 D CA 0.932 54.967 54.000 0.059 0.000 0.861 312 D CB 0.290 41.116 40.800 0.042 0.000 0.985 312 D HN 0.375 nan 8.370 nan 0.000 0.493 313 V N -0.223 119.703 119.914 0.020 0.000 2.953 313 V HA 0.394 4.513 4.120 -0.001 0.000 0.304 313 V C -2.437 173.663 176.094 0.010 0.000 1.073 313 V CA -1.601 60.690 62.300 -0.014 0.000 1.064 313 V CB 0.904 32.679 31.823 -0.080 0.000 1.047 313 V HN -0.134 nan 8.190 nan 0.000 0.478 314 P HA 0.390 nan 4.420 nan 0.000 0.274 314 P C -1.016 176.267 177.300 -0.028 0.000 1.237 314 P CA -0.277 62.828 63.100 0.009 0.000 0.793 314 P CB 1.436 33.128 31.700 -0.013 0.000 0.977 315 V N 3.331 123.238 119.914 -0.013 0.000 2.569 315 V HA 0.294 4.413 4.120 -0.001 0.000 0.301 315 V C 0.148 176.094 176.094 -0.248 0.000 1.044 315 V CA -0.565 61.678 62.300 -0.095 0.000 0.874 315 V CB 1.732 33.565 31.823 0.016 0.000 1.002 315 V HN 0.606 nan 8.190 nan 0.000 0.424 316 M N 5.302 124.744 119.600 -0.263 0.000 2.264 316 M HA 0.479 4.958 4.480 -0.001 0.000 0.352 316 M C -0.739 175.353 176.300 -0.346 0.000 1.173 316 M CA 0.121 55.247 55.300 -0.290 0.000 1.075 316 M CB 1.218 33.687 32.600 -0.218 0.000 1.621 316 M HN 0.854 nan 8.290 nan 0.000 0.457 317 N N 6.281 124.785 118.700 -0.326 0.000 2.461 317 N HA 0.294 5.034 4.740 -0.001 0.000 0.284 317 N C -2.253 173.298 175.510 0.068 0.000 1.049 317 N CA -0.438 52.487 53.050 -0.207 0.000 0.889 317 N CB 1.751 40.043 38.487 -0.325 0.000 1.365 317 N HN 0.750 nan 8.380 nan 0.000 0.499 318 L N 3.139 124.436 121.223 0.122 0.000 2.325 318 L HA 0.778 5.118 4.340 -0.001 0.000 0.278 318 L C -0.376 176.661 176.870 0.279 0.000 1.023 318 L CA -0.242 54.738 54.840 0.233 0.000 0.811 318 L CB 1.280 43.441 42.059 0.169 0.000 1.249 318 L HN 0.739 nan 8.230 nan 0.000 0.431 319 G N 4.290 113.259 108.800 0.282 0.000 2.638 319 G HA2 0.599 4.558 3.960 -0.001 0.000 0.302 319 G HA3 0.599 4.558 3.960 -0.001 0.000 0.302 319 G C -2.259 172.764 174.900 0.205 0.000 1.365 319 G CA -0.407 44.861 45.100 0.280 0.000 0.987 319 G HN 0.466 nan 8.290 nan 0.000 0.495 320 L N 1.431 122.768 121.223 0.190 0.000 2.464 320 L HA 0.752 5.092 4.340 -0.001 0.000 0.266 320 L C 0.321 177.257 176.870 0.109 0.000 0.965 320 L CA -0.503 54.404 54.840 0.111 0.000 0.833 320 L CB 2.055 44.160 42.059 0.077 0.000 1.296 320 L HN 0.730 nan 8.230 nan 0.000 0.405 321 G N 3.566 112.403 108.800 0.061 0.000 2.439 321 G HA2 0.405 4.364 3.960 -0.001 0.000 0.298 321 G HA3 0.405 4.364 3.960 -0.001 0.000 0.298 321 G C 0.876 175.816 174.900 0.065 0.000 1.044 321 G CA -0.089 45.048 45.100 0.061 0.000 1.168 321 G HN 0.613 nan 8.290 nan 0.000 0.433 322 V N 2.832 122.815 119.914 0.114 0.000 2.231 322 V HA -0.239 3.880 4.120 -0.001 0.000 0.250 322 V C 2.754 178.898 176.094 0.082 0.000 1.058 322 V CA 2.294 64.657 62.300 0.104 0.000 1.022 322 V CB -0.323 31.587 31.823 0.146 0.000 0.640 322 V HN 0.679 nan 8.190 nan 0.000 0.445 323 E N 0.261 120.524 120.200 0.105 0.000 2.065 323 E HA -0.315 4.034 4.350 -0.001 0.000 0.201 323 E C 2.264 178.890 176.600 0.043 0.000 1.016 323 E CA 1.930 58.373 56.400 0.071 0.000 0.818 323 E CB -0.553 29.198 29.700 0.085 0.000 0.749 323 E HN 0.582 nan 8.360 nan 0.000 0.453 324 R N 0.629 121.150 120.500 0.036 0.000 2.092 324 R HA -0.009 4.330 4.340 -0.001 0.000 0.231 324 R C 2.643 178.971 176.300 0.047 0.000 1.119 324 R CA 0.525 56.642 56.100 0.028 0.000 0.970 324 R CB -0.231 30.073 30.300 0.006 0.000 0.864 324 R HN 0.182 nan 8.270 nan 0.000 0.440 325 L N 0.401 121.650 121.223 0.043 0.000 1.994 325 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 325 L C 2.430 179.361 176.870 0.101 0.000 1.071 325 L CA 1.706 56.582 54.840 0.060 0.000 0.745 325 L CB -0.570 41.478 42.059 -0.017 0.000 0.892 325 L HN 0.325 nan 8.230 nan 0.000 0.431 326 A N -0.248 122.631 122.820 0.098 0.000 1.948 326 A HA -0.288 4.031 4.320 -0.001 0.000 0.220 326 A C 2.204 179.907 177.584 0.198 0.000 1.177 326 A CA 2.121 54.234 52.037 0.127 0.000 0.636 326 A CB -0.480 18.561 19.000 0.068 0.000 0.815 326 A HN 0.492 nan 8.150 nan 0.000 0.449 327 M N -0.877 118.818 119.600 0.159 0.000 2.067 327 M HA -0.122 4.358 4.480 -0.001 0.000 0.260 327 M C 2.245 178.624 176.300 0.130 0.000 1.069 327 M CA 1.697 57.129 55.300 0.220 0.000 1.117 327 M CB -0.708 31.962 32.600 0.116 0.000 1.334 327 M HN 0.404 nan 8.290 nan 0.000 0.407 328 I N 0.461 121.070 120.570 0.065 0.000 2.127 328 I HA -0.306 3.864 4.170 -0.001 0.000 0.241 328 I C 2.759 178.817 176.117 -0.098 0.000 1.075 328 I CA 1.906 63.199 61.300 -0.011 0.000 1.334 328 I CB -0.560 37.468 38.000 0.045 0.000 1.040 328 I HN 0.386 nan 8.210 nan 0.000 0.405 329 S N 0.593 116.264 115.700 -0.048 0.000 2.402 329 S HA -0.059 4.410 4.470 -0.001 0.000 0.229 329 S C 1.952 176.489 174.600 -0.105 0.000 1.021 329 S CA 0.911 59.051 58.200 -0.100 0.000 0.974 329 S CB -0.928 62.288 63.200 0.026 0.000 0.800 329 S HN 0.490 nan 8.310 nan 0.000 0.484 330 G N 1.050 109.824 108.800 -0.044 0.000 3.088 330 G HA2 0.090 4.050 3.960 -0.001 0.000 0.212 330 G HA3 0.090 4.050 3.960 -0.001 0.000 0.212 330 G C 0.395 174.938 174.900 -0.594 0.000 1.173 330 G CA -0.312 44.647 45.100 -0.236 0.000 0.779 330 G HN 0.610 nan 8.290 nan 0.000 0.540 331 N N -0.434 118.070 118.700 -0.326 0.000 2.698 331 N HA -0.178 4.562 4.740 -0.001 0.000 0.258 331 N C -0.928 174.371 175.510 -0.352 0.000 0.978 331 N CA 0.309 53.184 53.050 -0.292 0.000 0.777 331 N CB -0.859 37.467 38.487 -0.268 0.000 0.907 331 N HN 0.273 nan 8.380 nan 0.000 0.543 332 F N -0.291 119.618 119.950 -0.068 0.000 2.404 332 F HA 0.385 4.911 4.527 -0.001 0.000 0.345 332 F C 1.301 177.066 175.800 -0.058 0.000 1.110 332 F CA -0.418 57.542 58.000 -0.066 0.000 1.130 332 F CB 1.370 40.327 39.000 -0.073 0.000 1.129 332 F HN 0.122 nan 8.300 nan 0.000 0.500 333 A N 1.750 124.648 122.820 0.130 0.000 2.307 333 A HA 0.146 4.466 4.320 -0.001 0.000 0.218 333 A C -0.196 177.412 177.584 0.039 0.000 1.228 333 A CA 0.306 52.377 52.037 0.057 0.000 0.857 333 A CB -0.268 18.748 19.000 0.026 0.000 0.897 333 A HN 0.654 nan 8.150 nan 0.000 0.495 334 D N -0.507 119.919 120.400 0.044 0.000 2.548 334 D HA 0.108 4.747 4.640 -0.001 0.000 0.214 334 D C 0.899 177.165 176.300 -0.058 0.000 1.345 334 D CA 0.251 54.242 54.000 -0.014 0.000 0.945 334 D CB 1.279 42.058 40.800 -0.035 0.000 1.499 334 D HN 0.146 nan 8.370 nan 0.000 0.579 335 V N 3.060 122.947 119.914 -0.045 0.000 2.392 335 V HA -0.110 4.010 4.120 -0.001 0.000 0.249 335 V C 2.192 178.257 176.094 -0.049 0.000 1.059 335 V CA 0.934 63.199 62.300 -0.058 0.000 1.051 335 V CB -0.469 31.348 31.823 -0.010 0.000 0.658 335 V HN 0.406 nan 8.190 nan 0.000 0.455 336 R N 0.472 120.976 120.500 0.008 0.000 2.081 336 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 336 R C 2.381 178.670 176.300 -0.018 0.000 1.131 336 R CA 2.065 58.238 56.100 0.122 0.000 0.960 336 R CB -0.442 29.976 30.300 0.196 0.000 0.856 336 R HN 0.736 nan 8.270 nan 0.000 0.436 337 E N 0.136 120.115 120.200 -0.370 0.000 2.047 337 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 337 E C 1.981 178.375 176.600 -0.343 0.000 0.987 337 E CA 1.112 57.112 56.400 -0.666 0.000 0.799 337 E CB -0.169 29.144 29.700 -0.646 0.000 0.752 337 E HN 0.215 nan 8.360 nan 0.000 0.449 338 M N 0.916 120.284 119.600 -0.387 0.000 2.108 338 M HA -0.177 4.303 4.480 -0.001 0.000 0.261 338 M C 2.051 178.092 176.300 -0.432 0.000 1.066 338 M CA 1.473 56.356 55.300 -0.695 0.000 1.107 338 M CB 0.087 32.085 32.600 -1.003 0.000 1.356 338 M HN -0.012 nan 8.290 nan 0.000 0.406 339 V N -0.886 118.870 119.914 -0.263 0.000 2.407 339 V HA -0.181 3.939 4.120 -0.001 0.000 0.245 339 V C 0.411 176.277 176.094 -0.380 0.000 1.041 339 V CA 1.297 63.423 62.300 -0.291 0.000 1.040 339 V CB -0.601 30.917 31.823 -0.508 0.000 0.671 339 V HN 0.482 nan 8.190 nan 0.000 0.455 340 Y N 0.705 121.062 120.300 0.096 0.000 2.658 340 Y HA 0.368 4.917 4.550 -0.001 0.000 0.362 340 Y C -1.778 174.189 175.900 0.113 0.000 1.017 340 Y CA -1.915 56.251 58.100 0.110 0.000 1.134 340 Y CB 0.797 39.479 38.460 0.369 0.000 1.144 340 Y HN 0.175 nan 8.280 nan 0.000 0.655 341 P HA -0.179 nan 4.420 nan 0.000 0.233 341 P C 1.073 178.451 177.300 0.130 0.000 1.167 341 P CA 1.008 64.184 63.100 0.125 0.000 0.770 341 P CB 0.429 32.150 31.700 0.035 0.000 0.837 342 Q N 0.189 119.925 119.800 -0.107 0.000 2.234 342 Q HA -0.151 4.188 4.340 -0.001 0.000 0.206 342 Q C 1.165 177.024 176.000 -0.234 0.000 0.980 342 Q CA 1.420 57.049 55.803 -0.290 0.000 0.869 342 Q CB -1.430 26.968 28.738 -0.566 0.000 0.912 342 Q HN 0.336 nan 8.270 nan 0.000 0.436 343 F N -0.174 119.878 119.950 0.170 0.000 2.663 343 F HA 0.316 4.842 4.527 -0.001 0.000 0.299 343 F C -0.097 175.432 175.800 -0.451 0.000 1.143 343 F CA -0.621 57.308 58.000 -0.119 0.000 1.387 343 F CB 0.179 39.066 39.000 -0.189 0.000 1.019 343 F HN -0.098 nan 8.300 nan 0.000 0.523 344 Y N -1.292 119.098 120.300 0.150 0.000 2.677 344 Y HA 0.253 4.802 4.550 -0.001 0.000 0.334 344 Y C 0.285 176.249 175.900 0.107 0.000 1.154 344 Y CA -2.053 56.123 58.100 0.126 0.000 1.070 344 Y CB 0.458 38.992 38.460 0.123 0.000 1.294 344 Y HN -0.247 nan 8.280 nan 0.000 0.475 345 E N 0.966 121.331 120.200 0.274 0.000 2.502 345 E HA -0.117 4.233 4.350 -0.001 0.000 0.261 345 E C -1.135 175.596 176.600 0.219 0.000 0.974 345 E CA 0.655 57.169 56.400 0.189 0.000 0.936 345 E CB 0.231 30.015 29.700 0.141 0.000 0.926 345 E HN 0.508 nan 8.360 nan 0.000 0.459 346 H N 4.277 123.389 119.070 0.069 0.000 2.736 346 H HA 0.173 4.729 4.556 -0.001 0.000 0.271 346 H C -0.815 174.534 175.328 0.034 0.000 1.184 346 H CA -0.747 55.331 56.048 0.050 0.000 1.378 346 H CB 0.010 29.794 29.762 0.036 0.000 1.428 346 H HN 0.115 nan 8.280 nan 0.000 0.500 347 K N 4.432 124.736 120.400 -0.161 0.000 2.448 347 K HA 0.093 4.412 4.320 -0.001 0.000 0.278 347 K C -0.226 176.154 176.600 -0.366 0.000 1.009 347 K CA -0.219 55.950 56.287 -0.195 0.000 0.995 347 K CB 0.744 33.195 32.500 -0.083 0.000 0.917 347 K HN 0.657 nan 8.250 nan 0.000 0.481 348 L N 4.102 125.172 121.223 -0.256 0.000 2.259 348 L HA 0.087 4.426 4.340 -0.001 0.000 0.288 348 L C 0.462 177.263 176.870 -0.114 0.000 1.051 348 L CA -0.730 53.984 54.840 -0.210 0.000 0.824 348 L CB 0.604 42.574 42.059 -0.149 0.000 1.206 348 L HN 0.605 nan 8.230 nan 0.000 0.429 349 N N 2.261 120.907 118.700 -0.091 0.000 2.225 349 N HA -0.190 4.549 4.740 -0.001 0.000 0.257 349 N C 0.850 176.338 175.510 -0.037 0.000 1.252 349 N CA 0.522 53.544 53.050 -0.047 0.000 0.833 349 N CB 0.697 39.171 38.487 -0.021 0.000 1.068 349 N HN 0.507 nan 8.380 nan 0.000 0.468 350 D N 1.782 122.167 120.400 -0.025 0.000 2.170 350 D HA -0.208 4.431 4.640 -0.001 0.000 0.193 350 D C 1.549 177.847 176.300 -0.003 0.000 1.004 350 D CA 1.187 55.182 54.000 -0.009 0.000 0.860 350 D CB 0.158 40.961 40.800 0.006 0.000 0.931 350 D HN 0.425 nan 8.370 nan 0.000 0.448 351 R N 0.248 120.747 120.500 -0.001 0.000 2.066 351 R HA -0.053 4.286 4.340 -0.001 0.000 0.232 351 R C 1.792 178.057 176.300 -0.060 0.000 1.131 351 R CA 0.894 56.982 56.100 -0.020 0.000 0.955 351 R CB -0.654 29.652 30.300 0.010 0.000 0.851 351 R HN 0.294 nan 8.270 nan 0.000 0.432 352 N N 0.346 119.019 118.700 -0.046 0.000 2.069 352 N HA -0.147 4.592 4.740 -0.001 0.000 0.191 352 N C 1.950 177.427 175.510 -0.054 0.000 1.031 352 N CA 1.460 54.478 53.050 -0.053 0.000 0.852 352 N CB -0.580 37.881 38.487 -0.043 0.000 1.018 352 N HN 0.007 nan 8.380 nan 0.000 0.423 353 V N 2.013 121.901 119.914 -0.044 0.000 2.324 353 V HA -0.271 3.848 4.120 -0.001 0.000 0.250 353 V C 2.505 178.578 176.094 -0.036 0.000 1.060 353 V CA 1.873 64.153 62.300 -0.034 0.000 1.042 353 V CB -1.120 30.689 31.823 -0.024 0.000 0.650 353 V HN 0.326 nan 8.190 nan 0.000 0.450 354 A N 0.739 123.532 122.820 -0.045 0.000 1.948 354 A HA -0.270 4.050 4.320 -0.001 0.000 0.220 354 A C 2.549 180.084 177.584 -0.082 0.000 1.177 354 A CA 2.560 54.560 52.037 -0.062 0.000 0.636 354 A CB -0.826 18.121 19.000 -0.088 0.000 0.815 354 A HN 0.740 nan 8.150 nan 0.000 0.449 355 S N -0.654 114.988 115.700 -0.097 0.000 2.447 355 S HA -0.060 4.409 4.470 -0.001 0.000 0.233 355 S C 1.757 176.321 174.600 -0.059 0.000 1.006 355 S CA 1.436 59.578 58.200 -0.097 0.000 0.957 355 S CB -0.517 62.621 63.200 -0.103 0.000 0.773 355 S HN 0.543 nan 8.310 nan 0.000 0.507 356 M N 1.348 120.922 119.600 -0.044 0.000 2.556 356 M HA 0.223 4.703 4.480 -0.001 0.000 0.245 356 M C -0.262 176.025 176.300 -0.021 0.000 1.128 356 M CA 0.152 55.436 55.300 -0.028 0.000 1.069 356 M CB 0.156 32.743 32.600 -0.021 0.000 1.469 356 M HN 0.074 nan 8.290 nan 0.000 0.494 357 V N 2.450 122.349 119.914 -0.024 0.000 2.368 357 V HA 0.207 4.326 4.120 -0.001 0.000 0.266 357 V C -0.034 176.050 176.094 -0.018 0.000 1.045 357 V CA -0.064 62.227 62.300 -0.015 0.000 0.899 357 V CB 0.404 32.221 31.823 -0.010 0.000 1.006 357 V HN 0.270 nan 8.190 nan 0.000 0.470 358 K N 3.956 124.349 120.400 -0.012 0.000 2.444 358 K HA 0.642 4.961 4.320 -0.001 0.000 0.252 358 K C -1.078 175.518 176.600 -0.006 0.000 0.993 358 K CA -0.995 55.285 56.287 -0.012 0.000 0.847 358 K CB 2.473 34.965 32.500 -0.013 0.000 1.340 358 K HN 0.421 nan 8.250 nan 0.000 0.446 359 L N 2.428 123.648 121.223 -0.005 0.000 2.418 359 L HA -0.008 4.331 4.340 -0.001 0.000 0.274 359 L C 1.035 177.904 176.870 -0.002 0.000 1.135 359 L CA 0.016 54.855 54.840 -0.002 0.000 0.870 359 L CB 0.375 42.434 42.059 -0.001 0.000 1.154 359 L HN 0.780 nan 8.230 nan 0.000 0.462 360 D N 3.476 123.876 120.400 -0.000 0.000 2.077 360 D HA -0.110 4.530 4.640 -0.001 0.000 0.197 360 D C 0.293 176.593 176.300 -0.000 0.000 0.983 360 D CA 1.509 55.509 54.000 -0.000 0.000 0.841 360 D CB 0.392 41.192 40.800 0.001 0.000 0.992 360 D HN 0.468 nan 8.370 nan 0.000 0.450 361 K N 0.217 120.617 120.400 0.001 0.000 2.367 361 K HA 0.567 4.886 4.320 -0.001 0.000 0.263 361 K C -1.186 175.414 176.600 0.000 0.000 1.000 361 K CA -0.766 55.522 56.287 0.000 0.000 0.891 361 K CB 2.751 35.252 32.500 0.001 0.000 1.117 361 K HN -0.111 nan 8.250 nan 0.000 0.443 362 V N 3.373 123.287 119.914 -0.000 0.000 2.789 362 V HA 0.388 4.507 4.120 -0.001 0.000 0.311 362 V C -1.868 174.225 176.094 -0.001 0.000 1.073 362 V CA -1.707 60.593 62.300 -0.000 0.000 0.921 362 V CB 1.840 33.663 31.823 -0.001 0.000 1.009 362 V HN 0.808 nan 8.190 nan 0.000 0.426 428 I N 3.784 124.481 120.570 0.212 0.000 2.396 428 I HA 0.508 4.678 4.170 -0.001 0.000 0.292 428 I C -1.579 174.685 176.117 0.245 0.000 0.999 428 I CA -0.306 61.120 61.300 0.210 0.000 1.310 428 I CB 0.403 38.463 38.000 0.101 0.000 1.404 428 I HN 0.528 nan 8.210 nan 0.000 0.496 429 Y N 4.371 124.687 120.300 0.027 0.000 2.553 429 Y HA 0.543 5.093 4.550 -0.001 0.000 0.347 429 Y C -0.633 175.302 175.900 0.059 0.000 1.019 429 Y CA -0.699 57.425 58.100 0.040 0.000 1.032 429 Y CB 2.362 40.839 38.460 0.029 0.000 1.284 429 Y HN 0.285 nan 8.280 nan 0.000 0.466 430 V N 3.593 123.617 119.914 0.184 0.000 2.378 430 V HA 0.306 4.425 4.120 -0.001 0.000 0.288 430 V C -1.572 174.671 176.094 0.249 0.000 1.016 430 V CA -0.907 61.490 62.300 0.163 0.000 0.840 430 V CB 1.209 33.075 31.823 0.071 0.000 0.994 430 V HN 0.581 nan 8.190 nan 0.000 0.431 431 Y N 3.685 124.037 120.300 0.086 0.000 2.346 431 Y HA 0.468 5.018 4.550 -0.001 0.000 0.332 431 Y C 0.191 176.117 175.900 0.042 0.000 0.985 431 Y CA -1.537 56.608 58.100 0.074 0.000 1.112 431 Y CB 1.308 39.816 38.460 0.081 0.000 1.170 431 Y HN 0.852 nan 8.280 nan 0.000 0.447 432 D N 4.846 125.001 120.400 -0.409 0.000 2.982 432 D HA -0.154 4.486 4.640 -0.001 0.000 0.207 432 D C 1.186 177.373 176.300 -0.188 0.000 1.258 432 D CA 2.525 56.299 54.000 -0.376 0.000 0.758 432 D CB -0.855 39.573 40.800 -0.621 0.000 0.886 432 D HN 1.279 nan 8.370 nan 0.000 0.389 433 G N 1.604 110.349 108.800 -0.092 0.000 2.284 433 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.247 433 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.247 433 G C 0.200 175.090 174.900 -0.016 0.000 1.012 433 G CA 0.409 45.479 45.100 -0.051 0.000 0.618 433 G HN 0.875 nan 8.290 nan 0.000 0.521 434 N N -0.667 118.037 118.700 0.007 0.000 2.402 434 N HA 0.631 5.371 4.740 -0.001 0.000 0.294 434 N C -0.653 174.902 175.510 0.075 0.000 1.203 434 N CA -0.637 52.437 53.050 0.039 0.000 0.838 434 N CB 2.067 40.581 38.487 0.046 0.000 1.306 434 N HN 0.258 nan 8.380 nan 0.000 0.510 435 V N 1.575 121.529 119.914 0.068 0.000 2.239 435 V HA 0.184 4.304 4.120 -0.001 0.000 0.267 435 V C 1.329 177.475 176.094 0.086 0.000 1.056 435 V CA -0.646 61.702 62.300 0.080 0.000 0.830 435 V CB -0.627 31.227 31.823 0.052 0.000 1.090 435 V HN 0.819 nan 8.190 nan 0.000 0.459 436 I N 1.288 121.927 120.570 0.115 0.000 2.296 436 I HA 0.476 4.645 4.170 -0.001 0.000 0.242 436 I C 1.149 177.302 176.117 0.061 0.000 1.087 436 I CA 1.122 62.471 61.300 0.082 0.000 1.393 436 I CB -0.171 37.875 38.000 0.077 0.000 1.093 436 I HN 0.697 nan 8.210 nan 0.000 0.421 437 G N 3.150 112.000 108.800 0.083 0.000 2.884 437 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.261 437 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.261 437 G C -0.534 174.361 174.900 -0.009 0.000 1.025 437 G CA -0.179 44.959 45.100 0.063 0.000 1.228 437 G HN 0.473 nan 8.290 nan 0.000 0.558 438 I N 2.861 123.379 120.570 -0.086 0.000 2.472 438 I HA 0.429 4.599 4.170 -0.001 0.000 0.290 438 I C -1.197 174.850 176.117 -0.117 0.000 1.016 438 I CA -2.216 58.969 61.300 -0.192 0.000 1.348 438 I CB 1.325 39.034 38.000 -0.485 0.000 1.417 438 I HN 0.236 nan 8.210 nan 0.000 0.521 439 P HA 0.319 nan 4.420 nan 0.000 0.284 439 P C -0.829 176.431 177.300 -0.068 0.000 1.292 439 P CA -0.611 62.454 63.100 -0.059 0.000 0.800 439 P CB 0.848 32.521 31.700 -0.044 0.000 1.188 506 K N 0.749 121.151 120.400 0.003 0.000 2.580 506 K HA 0.535 4.854 4.320 -0.001 0.000 0.258 506 K C -2.436 174.164 176.600 0.000 0.000 0.936 506 K CA -0.509 55.779 56.287 0.002 0.000 0.852 506 K CB 2.577 35.077 32.500 0.000 0.000 1.329 506 K HN 0.549 nan 8.250 nan 0.000 0.430 507 I N 3.045 123.615 120.570 0.001 0.000 2.474 507 I HA 0.240 4.409 4.170 -0.001 0.000 0.294 507 I C -0.688 175.429 176.117 -0.001 0.000 1.005 507 I CA -0.848 60.452 61.300 0.000 0.000 1.113 507 I CB 1.921 39.923 38.000 0.003 0.000 1.289 507 I HN 0.709 nan 8.210 nan 0.000 0.436 508 D N 5.254 125.653 120.400 -0.003 0.000 2.345 508 D HA 0.049 4.688 4.640 -0.001 0.000 0.247 508 D C 0.613 176.915 176.300 0.002 0.000 1.108 508 D CA -0.104 53.895 54.000 -0.001 0.000 0.894 508 D CB 0.989 41.787 40.800 -0.003 0.000 1.203 508 D HN 0.373 nan 8.370 nan 0.000 0.430 509 D N 1.152 121.555 120.400 0.004 0.000 2.190 509 D HA -0.143 4.497 4.640 -0.001 0.000 0.200 509 D C 1.921 178.226 176.300 0.009 0.000 0.992 509 D CA 0.786 54.789 54.000 0.006 0.000 0.854 509 D CB 0.035 40.839 40.800 0.008 0.000 0.936 509 D HN 0.458 nan 8.370 nan 0.000 0.462 510 I N 0.548 121.125 120.570 0.011 0.000 2.286 510 I HA -0.253 3.916 4.170 -0.001 0.000 0.248 510 I C 2.368 178.488 176.117 0.004 0.000 1.115 510 I CA 0.893 62.202 61.300 0.016 0.000 1.392 510 I CB -0.179 37.837 38.000 0.028 0.000 1.065 510 I HN -0.039 nan 8.210 nan 0.000 0.418 511 A N 0.881 123.700 122.820 -0.002 0.000 1.877 511 A HA -0.170 4.149 4.320 -0.001 0.000 0.216 511 A C 2.321 179.903 177.584 -0.004 0.000 1.186 511 A CA 1.286 53.318 52.037 -0.008 0.000 0.620 511 A CB -0.794 18.201 19.000 -0.009 0.000 0.822 511 A HN 0.335 nan 8.150 nan 0.000 0.443 512 L N -0.554 120.669 121.223 0.001 0.000 1.955 512 L HA -0.272 4.067 4.340 -0.001 0.000 0.213 512 L C 2.624 179.496 176.870 0.004 0.000 1.072 512 L CA 2.170 57.012 54.840 0.003 0.000 0.755 512 L CB -0.420 41.642 42.059 0.005 0.000 0.888 512 L HN 0.373 nan 8.230 nan 0.000 0.432 513 K N -0.786 119.618 120.400 0.006 0.000 2.071 513 K HA -0.368 3.951 4.320 -0.001 0.000 0.217 513 K C 2.082 178.685 176.600 0.005 0.000 1.054 513 K CA 2.479 58.771 56.287 0.008 0.000 0.937 513 K CB -0.307 32.201 32.500 0.013 0.000 0.719 513 K HN 0.370 nan 8.250 nan 0.000 0.454 514 Q N 0.747 120.547 119.800 -0.001 0.000 1.990 514 Q HA -0.147 4.193 4.340 -0.001 0.000 0.200 514 Q C 2.142 178.138 176.000 -0.007 0.000 0.980 514 Q CA 1.571 57.370 55.803 -0.007 0.000 0.832 514 Q CB -0.101 28.624 28.738 -0.022 0.000 0.897 514 Q HN 0.287 nan 8.270 nan 0.000 0.427 515 I N 0.484 121.050 120.570 -0.006 0.000 2.185 515 I HA -0.378 3.791 4.170 -0.001 0.000 0.246 515 I C 2.407 178.524 176.117 0.001 0.000 1.088 515 I CA 1.139 62.437 61.300 -0.003 0.000 1.347 515 I CB -0.272 37.729 38.000 0.002 0.000 1.041 515 I HN 0.416 nan 8.210 nan 0.000 0.415 516 M N 0.145 119.746 119.600 0.003 0.000 2.062 516 M HA -0.155 4.325 4.480 -0.001 0.000 0.259 516 M C 2.797 179.099 176.300 0.004 0.000 1.076 516 M CA 2.294 57.597 55.300 0.004 0.000 1.122 516 M CB -1.542 31.061 32.600 0.006 0.000 1.312 516 M HN 0.411 nan 8.290 nan 0.000 0.412 517 S N 0.369 116.072 115.700 0.005 0.000 2.387 517 S HA -0.134 4.335 4.470 -0.001 0.000 0.230 517 S C 1.533 176.135 174.600 0.004 0.000 1.035 517 S CA 1.058 59.262 58.200 0.006 0.000 1.014 517 S CB -0.451 62.755 63.200 0.009 0.000 0.836 517 S HN 0.333 nan 8.310 nan 0.000 0.466 518 K N 1.583 121.983 120.400 -0.000 0.000 2.504 518 K HA 0.208 4.527 4.320 -0.001 0.000 0.199 518 K C -0.126 176.472 176.600 -0.005 0.000 1.028 518 K CA -0.040 56.244 56.287 -0.004 0.000 1.164 518 K CB -0.805 31.687 32.500 -0.012 0.000 0.877 518 K HN 0.365 nan 8.250 nan 0.000 0.508 519 N N 1.892 120.592 118.700 -0.000 0.000 2.707 519 N HA -0.180 4.560 4.740 -0.001 0.000 0.253 519 N C -0.529 174.981 175.510 0.000 0.000 0.998 519 N CA 1.014 54.065 53.050 0.001 0.000 0.751 519 N CB -0.563 37.925 38.487 0.002 0.000 0.920 519 N HN 0.224 nan 8.380 nan 0.000 0.539 520 K N -0.678 119.722 120.400 -0.000 0.000 2.177 520 K HA 0.616 4.935 4.320 -0.001 0.000 0.238 520 K C 0.818 177.423 176.600 0.010 0.000 1.015 520 K CA -0.702 55.586 56.287 0.001 0.000 0.922 520 K CB 1.138 33.635 32.500 -0.005 0.000 1.127 520 K HN -0.050 nan 8.250 nan 0.000 0.469 2276 ? N 0.000 9999.030 9999.000 0.050 0.000 0.000 2276 ? HA 0.000 9999.000 9999.000 -0.001 0.000 0.000 2276 ? CA 0.000 9999.030 9999.000 0.044 0.000 0.000 2276 ? CB 0.000 9999.000 9999.000 -0.003 0.000 0.000 2276 ? HN 0.000 nan 9999.000 nan 0.000 0.000