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 2v27_1_B DATA FIRST_RESID 4 DATA SEQUENCE GTKYVSKVPD EHGFIEWSTE ENLIWQELFT RQIACIKDKA CDEYHEGLAK DATA SEQUENCE LNLPTDRIPQ LDEVSKVLKV STGWECYPVP ALIGFGEFFR LLSEKKFPVA DATA SEQUENCE TFIRSREEMD YLQEPDIFHE IFGHCPLLTN SSFANYTEAY GKMGLNATKE DATA SEQUENCE QRVFLARLYW FTIEFGLLDT PKGLRIYGGG VLSSPGETDY AMNNTDVDRK DATA SEQUENCE PFDILDVLRT PYRIDIMQPI YYMLTKVSDL DEIRKFEVDD IMELVAQAEA DATA SEQUENCE LGLHEAKFPV KKASXXXXXX 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 XXXXXXLEHH DATA SEQUENCE HHHH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 4 G C 0.000 174.915 174.900 0.024 0.000 0.946 4 G CA 0.000 45.121 45.100 0.034 0.000 0.502 5 T N 1.041 115.634 114.554 0.065 0.000 3.072 5 T HA 0.066 4.417 4.350 0.001 0.000 0.266 5 T C 1.085 175.745 174.700 -0.066 0.000 1.127 5 T CA 1.309 63.475 62.100 0.109 0.000 1.107 5 T CB -0.462 68.607 68.868 0.335 0.000 0.910 5 T HN 0.570 nan 8.240 nan 0.000 0.513 6 K N 0.258 120.530 120.400 -0.213 0.000 2.185 6 K HA 0.253 4.574 4.320 0.001 0.000 0.271 6 K C -0.004 176.309 176.600 -0.479 0.000 1.013 6 K CA -0.544 55.450 56.287 -0.489 0.000 0.943 6 K CB 0.514 32.544 32.500 -0.784 0.000 0.998 6 K HN 0.316 nan 8.250 nan 0.000 0.468 7 Y N -1.311 118.950 120.300 -0.065 0.000 2.769 7 Y HA -0.344 4.207 4.550 0.001 0.000 0.487 7 Y C 0.324 176.196 175.900 -0.045 0.000 1.131 7 Y CA 0.861 58.932 58.100 -0.047 0.000 2.888 7 Y CB -1.226 37.220 38.460 -0.022 0.000 0.920 7 Y HN 0.353 nan 8.280 nan 0.000 0.553 8 V N 1.950 121.918 119.914 0.090 0.000 2.266 8 V HA 0.347 4.467 4.120 0.001 0.000 0.271 8 V C 0.249 176.348 176.094 0.009 0.000 1.032 8 V CA -0.113 62.212 62.300 0.043 0.000 0.806 8 V CB 1.232 33.085 31.823 0.051 0.000 1.052 8 V HN 0.414 nan 8.190 nan 0.000 0.449 9 S N 5.112 120.810 115.700 -0.003 0.000 2.576 9 S HA 0.229 4.699 4.470 0.001 0.000 0.272 9 S C 0.329 174.946 174.600 0.027 0.000 1.352 9 S CA -0.252 57.976 58.200 0.046 0.000 1.021 9 S CB 0.430 63.667 63.200 0.061 0.000 0.887 9 S HN 0.652 nan 8.310 nan 0.000 0.542 10 K N 1.750 122.158 120.400 0.013 0.000 2.270 10 K HA 0.376 4.697 4.320 0.001 0.000 0.276 10 K C -0.858 175.700 176.600 -0.070 0.000 1.023 10 K CA -0.597 55.624 56.287 -0.111 0.000 0.955 10 K CB 0.914 33.200 32.500 -0.358 0.000 0.975 10 K HN 0.410 nan 8.250 nan 0.000 0.471 11 V N 3.936 123.802 119.914 -0.081 0.000 2.459 11 V HA 0.209 4.330 4.120 0.001 0.000 0.295 11 V C -2.139 173.910 176.094 -0.074 0.000 1.029 11 V CA -2.140 60.127 62.300 -0.055 0.000 0.874 11 V CB 1.248 33.052 31.823 -0.032 0.000 0.985 11 V HN 0.680 nan 8.190 nan 0.000 0.438 12 P HA 0.132 nan 4.420 nan 0.000 0.266 12 P C -0.491 176.804 177.300 -0.009 0.000 1.195 12 P CA -0.178 62.896 63.100 -0.043 0.000 0.768 12 P CB 0.373 32.055 31.700 -0.030 0.000 0.838 13 D N 0.992 121.415 120.400 0.038 0.000 2.356 13 D HA -0.043 4.598 4.640 0.001 0.000 0.258 13 D C 0.721 177.042 176.300 0.035 0.000 1.279 13 D CA -0.038 53.994 54.000 0.054 0.000 1.016 13 D CB 0.122 40.986 40.800 0.106 0.000 1.107 13 D HN 0.376 nan 8.370 nan 0.000 0.544 14 E N -1.814 118.384 120.200 -0.003 0.000 2.338 14 E HA -0.154 4.196 4.350 0.001 0.000 0.197 14 E C 1.302 177.795 176.600 -0.179 0.000 1.007 14 E CA 0.708 57.043 56.400 -0.108 0.000 0.849 14 E CB -0.083 29.513 29.700 -0.175 0.000 0.774 14 E HN 0.426 nan 8.360 nan 0.000 0.506 15 H N -1.236 117.854 119.070 0.033 0.000 2.551 15 H HA 0.154 4.710 4.556 0.001 0.000 0.271 15 H C 1.310 176.685 175.328 0.077 0.000 0.984 15 H CA 0.770 56.846 56.048 0.047 0.000 1.164 15 H CB 1.184 30.971 29.762 0.042 0.000 1.437 15 H HN 0.321 nan 8.280 nan 0.000 0.550 16 G N 1.194 110.084 108.800 0.150 0.000 2.157 16 G HA2 -0.276 3.685 3.960 0.001 0.000 0.248 16 G HA3 -0.276 3.685 3.960 0.001 0.000 0.248 16 G C -0.047 174.935 174.900 0.136 0.000 0.979 16 G CA -0.029 45.134 45.100 0.104 0.000 0.650 16 G HN 0.336 nan 8.290 nan 0.000 0.529 17 F N 1.143 121.113 119.950 0.034 0.000 2.396 17 F HA 0.708 5.236 4.527 0.002 0.000 0.343 17 F C 0.592 176.360 175.800 -0.054 0.000 1.104 17 F CA -0.878 57.127 58.000 0.008 0.000 1.161 17 F CB 0.585 39.592 39.000 0.011 0.000 1.146 17 F HN 0.037 nan 8.300 nan 0.000 0.522 18 I N 4.873 125.128 120.570 -0.524 0.000 2.378 18 I HA 0.202 4.373 4.170 0.001 0.000 0.291 18 I C -0.519 175.202 176.117 -0.659 0.000 0.992 18 I CA -0.693 60.279 61.300 -0.547 0.000 1.154 18 I CB 1.735 39.318 38.000 -0.695 0.000 1.315 18 I HN 0.548 nan 8.210 nan 0.000 0.448 19 E N 6.070 126.048 120.200 -0.371 0.000 2.105 19 E HA 0.200 4.551 4.350 0.001 0.000 0.285 19 E C -1.605 174.802 176.600 -0.323 0.000 1.055 19 E CA -0.493 55.807 56.400 -0.166 0.000 0.843 19 E CB 0.651 30.361 29.700 0.017 0.000 1.067 19 E HN 0.365 nan 8.360 nan 0.000 0.398 20 W N 3.472 124.759 121.300 -0.022 0.000 2.469 20 W HA 0.227 4.888 4.660 0.001 0.000 0.320 20 W C 0.580 177.106 176.519 0.012 0.000 1.086 20 W CA -0.865 56.469 57.345 -0.019 0.000 1.211 20 W CB 1.408 30.829 29.460 -0.065 0.000 1.298 20 W HN 0.459 nan 8.180 nan 0.000 0.525 21 S N 0.583 116.443 115.700 0.267 0.000 2.600 21 S HA 0.087 4.558 4.470 0.001 0.000 0.265 21 S C 1.030 175.721 174.600 0.152 0.000 1.325 21 S CA 0.039 58.340 58.200 0.168 0.000 1.002 21 S CB 1.117 64.397 63.200 0.134 0.000 0.921 21 S HN 0.538 nan 8.310 nan 0.000 0.554 22 T N 1.133 115.750 114.554 0.104 0.000 2.699 22 T HA -0.160 4.191 4.350 0.001 0.000 0.268 22 T C 1.702 176.448 174.700 0.076 0.000 1.036 22 T CA 2.074 64.221 62.100 0.079 0.000 1.147 22 T CB -0.642 68.261 68.868 0.059 0.000 0.862 22 T HN 0.860 nan 8.240 nan 0.000 0.446 23 E N 1.290 121.538 120.200 0.079 0.000 2.077 23 E HA -0.135 4.216 4.350 0.001 0.000 0.193 23 E C 2.085 178.735 176.600 0.084 0.000 0.989 23 E CA 1.458 57.901 56.400 0.071 0.000 0.800 23 E CB -0.199 29.541 29.700 0.066 0.000 0.746 23 E HN 0.582 nan 8.360 nan 0.000 0.452 24 E N -0.224 120.052 120.200 0.127 0.000 2.077 24 E HA -0.155 4.196 4.350 0.001 0.000 0.193 24 E C 1.904 178.547 176.600 0.071 0.000 0.989 24 E CA 1.079 57.563 56.400 0.140 0.000 0.800 24 E CB -0.101 29.785 29.700 0.309 0.000 0.746 24 E HN 0.267 nan 8.360 nan 0.000 0.452 25 N N 0.681 119.424 118.700 0.071 0.000 2.188 25 N HA -0.137 4.604 4.740 0.001 0.000 0.184 25 N C 1.797 177.356 175.510 0.082 0.000 1.018 25 N CA 0.618 53.690 53.050 0.036 0.000 0.858 25 N CB -0.203 38.298 38.487 0.023 0.000 0.989 25 N HN 0.090 nan 8.380 nan 0.000 0.426 26 L N 1.271 122.531 121.223 0.061 0.000 2.093 26 L HA 0.022 4.362 4.340 0.001 0.000 0.208 26 L C 1.952 178.836 176.870 0.023 0.000 1.085 26 L CA 1.061 55.927 54.840 0.043 0.000 0.755 26 L CB -0.440 41.637 42.059 0.030 0.000 0.904 26 L HN 0.068 nan 8.230 nan 0.000 0.435 27 I N -1.767 118.815 120.570 0.019 0.000 2.127 27 I HA -0.358 3.813 4.170 0.001 0.000 0.241 27 I C 2.345 178.414 176.117 -0.079 0.000 1.075 27 I CA 1.775 63.053 61.300 -0.037 0.000 1.334 27 I CB -0.692 37.297 38.000 -0.019 0.000 1.040 27 I HN 0.542 nan 8.210 nan 0.000 0.405 28 W N 2.119 123.313 121.300 -0.177 0.000 2.304 28 W HA -0.333 4.328 4.660 0.002 0.000 0.315 28 W C 2.458 178.906 176.519 -0.118 0.000 1.233 28 W CA 2.318 59.565 57.345 -0.164 0.000 1.261 28 W CB -0.511 28.869 29.460 -0.134 0.000 1.150 28 W HN 0.320 nan 8.180 nan 0.000 0.494 29 Q N 0.243 120.123 119.800 0.133 0.000 2.084 29 Q HA -0.231 4.110 4.340 0.001 0.000 0.202 29 Q C 2.224 178.186 176.000 -0.064 0.000 0.978 29 Q CA 2.146 57.992 55.803 0.072 0.000 0.844 29 Q CB -0.329 28.455 28.738 0.076 0.000 0.898 29 Q HN 0.380 nan 8.270 nan 0.000 0.426 30 E N 0.161 120.289 120.200 -0.121 0.000 2.047 30 E HA -0.170 4.181 4.350 0.001 0.000 0.191 30 E C 2.163 178.578 176.600 -0.308 0.000 0.987 30 E CA 1.124 57.426 56.400 -0.164 0.000 0.799 30 E CB -0.067 29.550 29.700 -0.138 0.000 0.752 30 E HN 0.387 nan 8.360 nan 0.000 0.449 31 L N 0.001 120.902 121.223 -0.537 0.000 2.042 31 L HA -0.192 4.149 4.340 0.001 0.000 0.210 31 L C 2.405 178.690 176.870 -0.975 0.000 1.076 31 L CA 1.117 55.355 54.840 -1.004 0.000 0.749 31 L CB -0.387 40.574 42.059 -1.831 0.000 0.893 31 L HN 0.128 nan 8.230 nan 0.000 0.432 32 F N 0.534 119.973 119.950 -0.852 0.000 2.084 32 F HA -0.221 4.307 4.527 0.002 0.000 0.296 32 F C 2.603 178.245 175.800 -0.264 0.000 1.111 32 F CA 1.989 59.699 58.000 -0.485 0.000 1.224 32 F CB -0.245 38.559 39.000 -0.327 0.000 0.991 32 F HN -0.079 nan 8.300 nan 0.000 0.471 33 T N 1.423 116.024 114.554 0.078 0.000 2.635 33 T HA -0.280 4.071 4.350 0.001 0.000 0.267 33 T C 2.001 176.674 174.700 -0.046 0.000 1.040 33 T CA 2.002 64.142 62.100 0.068 0.000 1.156 33 T CB -0.501 68.385 68.868 0.029 0.000 0.863 33 T HN 0.391 nan 8.240 nan 0.000 0.430 34 R N 1.017 121.436 120.500 -0.136 0.000 2.096 34 R HA -0.107 4.234 4.340 0.001 0.000 0.235 34 R C 2.331 178.535 176.300 -0.160 0.000 1.127 34 R CA 1.607 57.622 56.100 -0.142 0.000 0.968 34 R CB -0.379 29.820 30.300 -0.168 0.000 0.861 34 R HN 0.267 nan 8.270 nan 0.000 0.440 35 Q N 0.717 120.355 119.800 -0.270 0.000 2.137 35 Q HA 0.055 4.396 4.340 0.001 0.000 0.198 35 Q C 2.062 178.000 176.000 -0.102 0.000 0.960 35 Q CA 1.041 56.687 55.803 -0.263 0.000 0.847 35 Q CB 0.071 28.463 28.738 -0.577 0.000 0.915 35 Q HN 0.332 nan 8.270 nan 0.000 0.448 36 I N 0.454 120.969 120.570 -0.091 0.000 2.264 36 I HA -0.260 3.911 4.170 0.001 0.000 0.248 36 I C 2.000 178.153 176.117 0.061 0.000 1.111 36 I CA 1.541 62.874 61.300 0.056 0.000 1.382 36 I CB -1.513 36.547 38.000 0.099 0.000 1.060 36 I HN 0.271 nan 8.210 nan 0.000 0.418 37 A N -0.233 122.599 122.820 0.020 0.000 1.898 37 A HA -0.202 4.119 4.320 0.001 0.000 0.216 37 A C 2.552 180.140 177.584 0.006 0.000 1.181 37 A CA 1.617 53.663 52.037 0.016 0.000 0.620 37 A CB -1.088 17.912 19.000 -0.000 0.000 0.819 37 A HN 0.505 nan 8.150 nan 0.000 0.442 38 C N -0.212 119.079 119.300 -0.016 0.000 2.425 38 C HA -0.044 4.417 4.460 0.001 0.000 0.277 38 C C 2.252 177.236 174.990 -0.010 0.000 1.280 38 C CA 0.973 59.978 59.018 -0.022 0.000 1.744 38 C CB -1.246 26.466 27.740 -0.046 0.000 1.989 38 C HN 0.758 nan 8.230 nan 0.000 0.491 39 I N -1.366 119.211 120.570 0.011 0.000 3.928 39 I HA 0.135 4.306 4.170 0.001 0.000 0.335 39 I C 1.744 177.928 176.117 0.112 0.000 1.325 39 I CA 0.101 61.406 61.300 0.008 0.000 1.107 39 I CB -0.489 37.465 38.000 -0.078 0.000 1.014 39 I HN 0.188 nan 8.210 nan 0.000 0.400 40 K N 1.946 122.412 120.400 0.110 0.000 2.030 40 K HA -0.239 4.082 4.320 0.001 0.000 0.222 40 K C 0.229 176.879 176.600 0.083 0.000 1.056 40 K CA 2.458 58.812 56.287 0.112 0.000 0.957 40 K CB -0.422 32.102 32.500 0.040 0.000 0.727 40 K HN 0.427 nan 8.250 nan 0.000 0.452 41 D N -0.806 119.622 120.400 0.047 0.000 2.593 41 D HA 0.130 4.771 4.640 0.001 0.000 0.241 41 D C 0.589 176.907 176.300 0.030 0.000 1.257 41 D CA 0.111 54.123 54.000 0.021 0.000 0.828 41 D CB 0.665 41.459 40.800 -0.010 0.000 1.049 41 D HN 0.140 nan 8.370 nan 0.000 0.490 42 K N -0.230 120.203 120.400 0.054 0.000 2.412 42 K HA 0.354 4.675 4.320 0.001 0.000 0.201 42 K C 0.741 177.323 176.600 -0.030 0.000 1.275 42 K CA -0.158 56.126 56.287 -0.006 0.000 0.910 42 K CB 0.647 33.125 32.500 -0.037 0.000 1.346 42 K HN -0.007 nan 8.250 nan 0.000 0.490 43 A N 2.273 125.064 122.820 -0.048 0.000 2.462 43 A HA 0.172 4.493 4.320 0.001 0.000 0.243 43 A C 0.736 178.318 177.584 -0.003 0.000 1.076 43 A CA -0.410 51.503 52.037 -0.205 0.000 0.773 43 A CB -0.458 18.213 19.000 -0.549 0.000 1.010 43 A HN 0.558 nan 8.150 nan 0.000 0.493 44 C N 1.791 121.079 119.300 -0.020 0.000 2.727 44 C HA 0.234 4.695 4.460 0.001 0.000 0.401 44 C C 1.134 176.214 174.990 0.150 0.000 1.294 44 C CA -0.236 58.820 59.018 0.062 0.000 2.134 44 C CB -0.350 27.411 27.740 0.035 0.000 2.724 44 C HN 0.849 nan 8.230 nan 0.000 0.677 45 D N 0.992 121.466 120.400 0.123 0.000 2.158 45 D HA -0.119 4.522 4.640 0.001 0.000 0.197 45 D C 1.931 178.272 176.300 0.068 0.000 0.995 45 D CA 1.970 56.041 54.000 0.118 0.000 0.846 45 D CB -0.272 40.550 40.800 0.036 0.000 0.941 45 D HN 0.813 nan 8.370 nan 0.000 0.456 46 E N -0.541 119.665 120.200 0.011 0.000 2.110 46 E HA -0.172 4.179 4.350 0.001 0.000 0.193 46 E C 1.876 178.418 176.600 -0.097 0.000 0.988 46 E CA 0.601 56.971 56.400 -0.051 0.000 0.804 46 E CB -0.354 29.299 29.700 -0.079 0.000 0.745 46 E HN 0.465 nan 8.360 nan 0.000 0.458 47 Y N 0.673 120.844 120.300 -0.216 0.000 2.163 47 Y HA -0.229 4.322 4.550 0.002 0.000 0.288 47 Y C 2.220 177.923 175.900 -0.328 0.000 1.136 47 Y CA 1.782 59.676 58.100 -0.343 0.000 1.147 47 Y CB -0.060 38.147 38.460 -0.421 0.000 0.987 47 Y HN 0.145 nan 8.280 nan 0.000 0.509 48 H N 0.111 119.137 119.070 -0.073 0.000 2.387 48 H HA -0.182 4.375 4.556 0.001 0.000 0.299 48 H C 2.167 177.379 175.328 -0.193 0.000 1.099 48 H CA 1.809 57.776 56.048 -0.134 0.000 1.315 48 H CB -0.323 29.420 29.762 -0.030 0.000 1.380 48 H HN 0.578 nan 8.280 nan 0.000 0.513 49 E N 0.469 120.644 120.200 -0.042 0.000 2.085 49 E HA -0.134 4.217 4.350 0.001 0.000 0.194 49 E C 2.497 178.995 176.600 -0.169 0.000 0.994 49 E CA 1.048 57.396 56.400 -0.087 0.000 0.801 49 E CB -0.206 29.449 29.700 -0.074 0.000 0.743 49 E HN 0.463 nan 8.360 nan 0.000 0.453 50 G N 1.131 109.763 108.800 -0.281 0.000 2.408 50 G HA2 -0.222 3.739 3.960 0.001 0.000 0.217 50 G HA3 -0.222 3.739 3.960 0.001 0.000 0.217 50 G C 1.597 176.264 174.900 -0.389 0.000 1.150 50 G CA 0.546 45.435 45.100 -0.352 0.000 0.776 50 G HN 0.211 nan 8.290 nan 0.000 0.542 51 L N 0.582 121.501 121.223 -0.506 0.000 2.042 51 L HA -0.128 4.213 4.340 0.001 0.000 0.210 51 L C 3.398 180.170 176.870 -0.165 0.000 1.076 51 L CA 1.123 55.736 54.840 -0.378 0.000 0.749 51 L CB -0.358 41.474 42.059 -0.379 0.000 0.893 51 L HN 0.334 nan 8.230 nan 0.000 0.432 52 A N -0.055 122.691 122.820 -0.125 0.000 1.930 52 A HA -0.202 4.118 4.320 0.001 0.000 0.217 52 A C 2.292 179.839 177.584 -0.063 0.000 1.175 52 A CA 1.527 53.528 52.037 -0.061 0.000 0.627 52 A CB -0.276 18.696 19.000 -0.048 0.000 0.815 52 A HN 0.327 nan 8.150 nan 0.000 0.443 53 K N -0.379 119.966 120.400 -0.091 0.000 2.057 53 K HA 0.021 4.342 4.320 0.001 0.000 0.206 53 K C 1.775 178.335 176.600 -0.066 0.000 1.050 53 K CA 1.254 57.496 56.287 -0.075 0.000 0.935 53 K CB -0.308 32.139 32.500 -0.088 0.000 0.715 53 K HN 0.449 nan 8.250 nan 0.000 0.439 54 L N 0.558 121.727 121.223 -0.089 0.000 2.179 54 L HA -0.067 4.274 4.340 0.001 0.000 0.208 54 L C 0.577 177.435 176.870 -0.019 0.000 1.096 54 L CA 0.166 54.970 54.840 -0.060 0.000 0.779 54 L CB -0.555 41.453 42.059 -0.085 0.000 0.922 54 L HN 0.343 nan 8.230 nan 0.000 0.443 55 N N 1.057 119.751 118.700 -0.010 0.000 2.688 55 N HA -0.217 4.524 4.740 0.001 0.000 0.258 55 N C -0.387 175.146 175.510 0.038 0.000 1.016 55 N CA 0.328 53.390 53.050 0.019 0.000 0.747 55 N CB -1.335 37.154 38.487 0.005 0.000 0.895 55 N HN 0.215 nan 8.380 nan 0.000 0.543 56 L N 0.367 121.648 121.223 0.097 0.000 2.483 56 L HA 0.254 4.595 4.340 0.001 0.000 0.276 56 L C -1.173 175.706 176.870 0.016 0.000 1.213 56 L CA -1.257 53.664 54.840 0.136 0.000 0.843 56 L CB -0.003 42.300 42.059 0.407 0.000 1.107 56 L HN 0.263 nan 8.230 nan 0.000 0.487 57 P HA 0.075 nan 4.420 nan 0.000 0.275 57 P C 0.330 177.464 177.300 -0.276 0.000 1.227 57 P CA -0.409 62.601 63.100 -0.150 0.000 0.781 57 P CB 0.990 32.584 31.700 -0.177 0.000 0.906 58 T N -2.221 112.128 114.554 -0.343 0.000 3.067 58 T HA -0.037 4.314 4.350 0.001 0.000 0.257 58 T C 0.622 175.265 174.700 -0.094 0.000 1.105 58 T CA 0.767 62.548 62.100 -0.532 0.000 1.104 58 T CB -0.467 68.215 68.868 -0.311 0.000 0.925 58 T HN 0.410 nan 8.240 nan 0.000 0.498 59 D N 0.732 121.118 120.400 -0.022 0.000 2.500 59 D HA 0.145 4.786 4.640 0.001 0.000 0.217 59 D C 0.595 176.903 176.300 0.012 0.000 1.159 59 D CA -0.563 53.460 54.000 0.037 0.000 0.828 59 D CB 0.059 40.857 40.800 -0.002 0.000 1.039 59 D HN 0.692 nan 8.370 nan 0.000 0.512 60 R N -0.542 119.882 120.500 -0.126 0.000 2.710 60 R HA 0.535 4.876 4.340 0.001 0.000 0.270 60 R C -1.087 174.689 176.300 -0.872 0.000 1.021 60 R CA -0.965 54.955 56.100 -0.301 0.000 0.889 60 R CB 0.660 30.849 30.300 -0.184 0.000 1.243 60 R HN -0.168 nan 8.270 nan 0.000 0.464 61 I N 3.202 123.215 120.570 -0.927 0.000 2.587 61 I HA 0.151 4.322 4.170 0.001 0.000 0.284 61 I C -1.654 173.910 176.117 -0.922 0.000 1.134 61 I CA -1.684 58.774 61.300 -1.404 0.000 1.410 61 I CB 0.510 37.588 38.000 -1.536 0.000 1.392 61 I HN 0.413 nan 8.210 nan 0.000 0.545 62 P HA 0.043 nan 4.420 nan 0.000 0.271 62 P C -0.940 176.208 177.300 -0.253 0.000 1.218 62 P CA -0.480 62.366 63.100 -0.423 0.000 0.780 62 P CB 0.579 32.094 31.700 -0.309 0.000 0.901 63 Q N 1.492 121.202 119.800 -0.150 0.000 2.364 63 Q HA 0.095 4.435 4.340 0.001 0.000 0.267 63 Q C 1.654 177.634 176.000 -0.033 0.000 0.999 63 Q CA 0.006 55.749 55.803 -0.101 0.000 0.886 63 Q CB 0.534 29.206 28.738 -0.110 0.000 1.243 63 Q HN 0.479 nan 8.270 nan 0.000 0.415 64 L N 1.288 122.518 121.223 0.010 0.000 2.081 64 L HA -0.259 4.082 4.340 0.001 0.000 0.212 64 L C 1.276 178.177 176.870 0.051 0.000 1.080 64 L CA 1.233 56.103 54.840 0.049 0.000 0.754 64 L CB -0.253 41.849 42.059 0.073 0.000 0.893 64 L HN 0.561 nan 8.230 nan 0.000 0.433 65 D N -0.310 120.118 120.400 0.047 0.000 2.178 65 D HA -0.160 4.481 4.640 0.001 0.000 0.201 65 D C 2.160 178.488 176.300 0.048 0.000 0.980 65 D CA 0.833 54.867 54.000 0.057 0.000 0.842 65 D CB -0.041 40.801 40.800 0.070 0.000 0.948 65 D HN 0.243 nan 8.370 nan 0.000 0.472 66 E N -0.085 120.134 120.200 0.031 0.000 2.274 66 E HA -0.045 4.306 4.350 0.001 0.000 0.194 66 E C 2.228 178.839 176.600 0.018 0.000 0.996 66 E CA 0.187 56.599 56.400 0.020 0.000 0.840 66 E CB 0.033 29.734 29.700 0.000 0.000 0.772 66 E HN 0.216 nan 8.360 nan 0.000 0.491 67 V N 0.456 120.385 119.914 0.026 0.000 2.426 67 V HA -0.100 4.021 4.120 0.001 0.000 0.242 67 V C 2.252 178.379 176.094 0.056 0.000 1.036 67 V CA 1.246 63.566 62.300 0.034 0.000 1.044 67 V CB -0.455 31.394 31.823 0.043 0.000 0.688 67 V HN 0.145 nan 8.190 nan 0.000 0.462 68 S N 0.968 116.715 115.700 0.079 0.000 2.374 68 S HA -0.282 4.189 4.470 0.001 0.000 0.227 68 S C 1.981 176.630 174.600 0.082 0.000 1.037 68 S CA 2.175 60.436 58.200 0.101 0.000 1.024 68 S CB -0.420 62.843 63.200 0.106 0.000 0.861 68 S HN 0.802 nan 8.310 nan 0.000 0.456 69 K N 1.123 121.559 120.400 0.060 0.000 2.152 69 K HA -0.075 4.246 4.320 0.001 0.000 0.206 69 K C 1.704 178.331 176.600 0.044 0.000 1.048 69 K CA 1.558 57.875 56.287 0.049 0.000 0.933 69 K CB -0.382 32.142 32.500 0.040 0.000 0.721 69 K HN 0.271 nan 8.250 nan 0.000 0.447 70 V N 1.788 121.724 119.914 0.038 0.000 2.535 70 V HA -0.099 4.021 4.120 0.001 0.000 0.246 70 V C 2.356 178.472 176.094 0.037 0.000 1.045 70 V CA 0.895 63.209 62.300 0.024 0.000 1.058 70 V CB -0.365 31.460 31.823 0.002 0.000 0.689 70 V HN 0.256 nan 8.190 nan 0.000 0.461 71 L N -0.226 121.033 121.223 0.060 0.000 2.079 71 L HA -0.214 4.127 4.340 0.001 0.000 0.210 71 L C 2.561 179.514 176.870 0.139 0.000 1.081 71 L CA 1.725 56.630 54.840 0.107 0.000 0.752 71 L CB -0.638 41.522 42.059 0.168 0.000 0.896 71 L HN 0.309 nan 8.230 nan 0.000 0.433 72 K N -0.117 120.349 120.400 0.110 0.000 2.057 72 K HA -0.146 4.175 4.320 0.001 0.000 0.206 72 K C 2.008 178.652 176.600 0.074 0.000 1.050 72 K CA 1.674 58.017 56.287 0.093 0.000 0.935 72 K CB -0.169 32.373 32.500 0.069 0.000 0.715 72 K HN 0.309 nan 8.250 nan 0.000 0.439 73 V N -0.933 119.014 119.914 0.056 0.000 2.667 73 V HA -0.149 3.972 4.120 0.001 0.000 0.252 73 V C 2.010 178.130 176.094 0.044 0.000 1.065 73 V CA 1.797 64.122 62.300 0.042 0.000 1.083 73 V CB -0.232 31.608 31.823 0.028 0.000 0.692 73 V HN 0.255 nan 8.190 nan 0.000 0.468 74 S N 1.874 117.604 115.700 0.050 0.000 2.371 74 S HA -0.063 4.408 4.470 0.001 0.000 0.221 74 S C 1.770 176.414 174.600 0.073 0.000 1.036 74 S CA 1.265 59.490 58.200 0.042 0.000 0.965 74 S CB -0.505 62.704 63.200 0.015 0.000 0.845 74 S HN 0.878 nan 8.310 nan 0.000 0.475 75 T N -4.186 110.445 114.554 0.129 0.000 3.130 75 T HA 0.576 4.927 4.350 0.001 0.000 0.288 75 T C 1.284 176.146 174.700 0.269 0.000 0.936 75 T CA 0.502 62.725 62.100 0.205 0.000 0.897 75 T CB 0.350 69.374 68.868 0.259 0.000 1.178 75 T HN 1.250 nan 8.240 nan 0.000 0.543 76 G N 0.684 109.596 108.800 0.187 0.000 2.176 76 G HA2 -0.222 3.739 3.960 0.001 0.000 0.253 76 G HA3 -0.222 3.739 3.960 0.001 0.000 0.253 76 G C -0.077 174.860 174.900 0.063 0.000 0.979 76 G CA -0.199 44.961 45.100 0.100 0.000 0.641 76 G HN 0.528 nan 8.290 nan 0.000 0.530 77 W N 1.506 122.831 121.300 0.042 0.000 2.141 77 W HA 0.611 5.272 4.660 0.002 0.000 0.354 77 W C 0.883 177.444 176.519 0.070 0.000 1.297 77 W CA 0.250 57.630 57.345 0.059 0.000 1.380 77 W CB 0.572 30.067 29.460 0.059 0.000 1.168 77 W HN 0.433 nan 8.180 nan 0.000 0.639 78 E N -0.038 120.362 120.200 0.333 0.000 2.433 78 E HA 0.534 4.885 4.350 0.001 0.000 0.278 78 E C -1.541 175.274 176.600 0.359 0.000 0.976 78 E CA -1.003 55.557 56.400 0.267 0.000 0.793 78 E CB 1.091 30.895 29.700 0.173 0.000 1.311 78 E HN 0.189 nan 8.360 nan 0.000 0.460 79 C N 1.310 120.785 119.300 0.292 0.000 2.463 79 C HA 0.385 4.845 4.460 0.001 0.000 0.380 79 C C -0.698 174.474 174.990 0.303 0.000 1.264 79 C CA -0.251 58.963 59.018 0.326 0.000 2.161 79 C CB -0.858 27.027 27.740 0.241 0.000 2.515 79 C HN 0.659 nan 8.230 nan 0.000 0.565 80 Y N 5.084 125.481 120.300 0.162 0.000 2.332 80 Y HA 0.399 4.950 4.550 0.001 0.000 0.326 80 Y C -2.267 173.687 175.900 0.090 0.000 0.978 80 Y CA -2.327 55.832 58.100 0.098 0.000 1.205 80 Y CB 1.381 39.878 38.460 0.063 0.000 1.131 80 Y HN 0.552 nan 8.280 nan 0.000 0.462 81 P HA 0.082 nan 4.420 nan 0.000 0.271 81 P C -1.059 176.242 177.300 0.001 0.000 1.220 81 P CA 0.234 63.327 63.100 -0.012 0.000 0.768 81 P CB 1.515 33.178 31.700 -0.061 0.000 0.848 82 V N 1.172 121.159 119.914 0.121 0.000 2.483 82 V HA 0.447 4.568 4.120 0.001 0.000 0.297 82 V C -2.047 174.122 176.094 0.124 0.000 1.027 82 V CA -2.184 60.201 62.300 0.141 0.000 0.855 82 V CB 2.048 33.986 31.823 0.191 0.000 0.995 82 V HN 0.312 nan 8.190 nan 0.000 0.424 83 P HA 0.359 nan 4.420 nan 0.000 0.252 83 P C 0.322 177.664 177.300 0.070 0.000 1.218 83 P CA 0.672 63.821 63.100 0.081 0.000 0.807 83 P CB 0.890 32.615 31.700 0.042 0.000 1.072 84 A N 0.526 123.381 122.820 0.058 0.000 2.398 84 A HA 0.526 4.847 4.320 0.001 0.000 0.301 84 A C -0.232 177.356 177.584 0.007 0.000 1.041 84 A CA -0.838 51.210 52.037 0.017 0.000 0.711 84 A CB 0.551 19.557 19.000 0.011 0.000 1.240 84 A HN -0.009 nan 8.150 nan 0.000 0.420 85 L N 2.441 123.610 121.223 -0.090 0.000 4.444 85 L HA -0.203 4.138 4.340 0.001 0.000 0.550 85 L C 0.280 177.038 176.870 -0.187 0.000 1.072 85 L CA 0.901 55.569 54.840 -0.287 0.000 0.526 85 L CB -0.921 40.660 42.059 -0.797 0.000 0.633 85 L HN 0.683 nan 8.230 nan 0.000 1.083 86 I N -0.097 120.466 120.570 -0.012 0.000 2.910 86 I HA 0.833 5.004 4.170 0.001 0.000 0.310 86 I C 0.799 177.105 176.117 0.315 0.000 1.043 86 I CA -0.885 60.501 61.300 0.142 0.000 1.053 86 I CB 1.614 39.692 38.000 0.129 0.000 1.242 86 I HN 0.460 nan 8.210 nan 0.000 0.452 87 G N 0.983 109.952 108.800 0.282 0.000 2.636 87 G HA2 0.227 4.187 3.960 0.001 0.000 0.246 87 G HA3 0.227 4.187 3.960 0.001 0.000 0.246 87 G C 0.079 175.130 174.900 0.252 0.000 1.216 87 G CA -0.403 44.871 45.100 0.290 0.000 0.854 87 G HN 0.702 nan 8.290 nan 0.000 0.572 88 F N 1.122 121.164 119.950 0.152 0.000 2.120 88 F HA -0.121 4.407 4.527 0.001 0.000 0.300 88 F C 2.871 178.850 175.800 0.298 0.000 1.095 88 F CA 1.906 60.016 58.000 0.182 0.000 1.249 88 F CB -0.217 38.949 39.000 0.276 0.000 0.995 88 F HN 0.532 nan 8.300 nan 0.000 0.480 89 G N -0.604 108.471 108.800 0.459 0.000 2.446 89 G HA2 -0.235 3.726 3.960 0.001 0.000 0.217 89 G HA3 -0.235 3.726 3.960 0.001 0.000 0.217 89 G C 1.614 176.665 174.900 0.253 0.000 1.168 89 G CA 0.896 46.209 45.100 0.356 0.000 0.771 89 G HN 0.231 nan 8.290 nan 0.000 0.551 90 E N -0.167 120.139 120.200 0.177 0.000 2.106 90 E HA -0.054 4.297 4.350 0.001 0.000 0.192 90 E C 2.073 178.679 176.600 0.010 0.000 0.984 90 E CA 0.291 56.739 56.400 0.080 0.000 0.806 90 E CB -0.319 29.426 29.700 0.076 0.000 0.750 90 E HN 0.471 nan 8.360 nan 0.000 0.458 91 F N 0.774 120.633 119.950 -0.151 0.000 2.069 91 F HA -0.232 4.296 4.527 0.002 0.000 0.298 91 F C 2.056 177.650 175.800 -0.342 0.000 1.113 91 F CA 1.482 59.269 58.000 -0.354 0.000 1.214 91 F CB -0.460 38.164 39.000 -0.626 0.000 0.978 91 F HN -0.080 nan 8.300 nan 0.000 0.474 92 F N 0.104 120.066 119.950 0.020 0.000 2.095 92 F HA -0.229 4.299 4.527 0.001 0.000 0.298 92 F C 2.741 178.460 175.800 -0.135 0.000 1.104 92 F CA 1.566 59.530 58.000 -0.059 0.000 1.232 92 F CB -0.691 38.322 39.000 0.022 0.000 0.987 92 F HN -0.141 nan 8.300 nan 0.000 0.475 93 R N 1.286 121.829 120.500 0.071 0.000 2.083 93 R HA -0.181 4.160 4.340 0.001 0.000 0.237 93 R C 2.146 178.353 176.300 -0.155 0.000 1.137 93 R CA 1.690 57.772 56.100 -0.030 0.000 0.951 93 R CB -0.943 29.343 30.300 -0.022 0.000 0.851 93 R HN 0.345 nan 8.270 nan 0.000 0.434 94 L N 0.740 121.803 121.223 -0.268 0.000 1.989 94 L HA -0.218 4.123 4.340 0.001 0.000 0.211 94 L C 2.650 179.319 176.870 -0.335 0.000 1.071 94 L CA 1.329 55.930 54.840 -0.399 0.000 0.749 94 L CB -0.581 41.137 42.059 -0.568 0.000 0.890 94 L HN 0.183 nan 8.230 nan 0.000 0.431 95 L N -0.238 120.791 121.223 -0.323 0.000 2.079 95 L HA -0.208 4.133 4.340 0.001 0.000 0.210 95 L C 2.861 179.679 176.870 -0.085 0.000 1.081 95 L CA 1.586 56.382 54.840 -0.074 0.000 0.752 95 L CB -0.832 41.234 42.059 0.011 0.000 0.896 95 L HN 0.445 nan 8.230 nan 0.000 0.433 96 S N -0.629 115.020 115.700 -0.084 0.000 2.447 96 S HA -0.170 4.301 4.470 0.001 0.000 0.233 96 S C 1.441 175.941 174.600 -0.167 0.000 1.006 96 S CA 0.942 59.100 58.200 -0.071 0.000 0.957 96 S CB -0.276 62.905 63.200 -0.033 0.000 0.773 96 S HN 0.537 nan 8.310 nan 0.000 0.507 97 E N 0.954 121.004 120.200 -0.250 0.000 2.444 97 E HA 0.192 4.543 4.350 0.001 0.000 0.191 97 E C -0.518 175.786 176.600 -0.494 0.000 1.041 97 E CA -0.291 55.935 56.400 -0.289 0.000 0.883 97 E CB -0.016 29.552 29.700 -0.220 0.000 1.024 97 E HN 0.524 nan 8.360 nan 0.000 0.470 98 K N 0.961 120.839 120.400 -0.870 0.000 3.071 98 K HA -0.212 4.109 4.320 0.001 0.000 0.265 98 K C -0.777 175.162 176.600 -1.102 0.000 1.060 98 K CA 0.673 55.808 56.287 -1.920 0.000 0.767 98 K CB -1.406 30.085 32.500 -1.682 0.000 1.241 98 K HN 0.041 nan 8.250 nan 0.000 0.486 99 K N 0.881 120.947 120.400 -0.556 0.000 2.425 99 K HA 0.329 4.650 4.320 0.001 0.000 0.259 99 K C -0.890 175.828 176.600 0.197 0.000 0.978 99 K CA -0.718 55.525 56.287 -0.074 0.000 0.883 99 K CB 0.782 33.153 32.500 -0.214 0.000 1.110 99 K HN 0.047 nan 8.250 nan 0.000 0.436 100 F N 5.391 125.559 119.950 0.363 0.000 2.391 100 F HA 0.319 4.846 4.527 0.001 0.000 0.359 100 F C -2.195 173.741 175.800 0.226 0.000 1.122 100 F CA -2.539 55.653 58.000 0.319 0.000 1.120 100 F CB 0.860 40.062 39.000 0.336 0.000 1.142 100 F HN 0.351 nan 8.300 nan 0.000 0.483 101 P HA 0.160 nan 4.420 nan 0.000 0.271 101 P C -1.205 176.106 177.300 0.019 0.000 1.220 101 P CA 0.004 63.083 63.100 -0.035 0.000 0.768 101 P CB 1.087 32.738 31.700 -0.082 0.000 0.848 102 V N 3.182 123.206 119.914 0.184 0.000 2.483 102 V HA 0.552 4.673 4.120 0.001 0.000 0.297 102 V C 0.293 176.510 176.094 0.205 0.000 1.027 102 V CA -1.046 61.381 62.300 0.212 0.000 0.855 102 V CB 1.511 33.483 31.823 0.248 0.000 0.995 102 V HN 0.620 nan 8.190 nan 0.000 0.424 103 A N 3.103 126.051 122.820 0.213 0.000 2.440 103 A HA 0.523 4.844 4.320 0.001 0.000 0.251 103 A C 0.874 178.630 177.584 0.286 0.000 1.089 103 A CA 0.167 52.371 52.037 0.277 0.000 0.779 103 A CB 0.197 19.437 19.000 0.400 0.000 1.022 103 A HN 1.059 nan 8.150 nan 0.000 0.492 104 T N 0.640 115.398 114.554 0.340 0.000 3.783 104 T HA 0.521 4.872 4.350 0.001 0.000 0.262 104 T C -0.466 174.549 174.700 0.525 0.000 1.381 104 T CA -0.334 61.981 62.100 0.358 0.000 1.155 104 T CB -1.556 67.424 68.868 0.187 0.000 1.256 104 T HN 1.074 nan 8.240 nan 0.000 0.807 105 F N -0.622 119.575 119.950 0.412 0.000 2.693 105 F HA 0.767 5.294 4.527 0.001 0.000 0.309 105 F C -1.931 174.071 175.800 0.336 0.000 1.129 105 F CA -2.060 56.184 58.000 0.408 0.000 0.948 105 F CB 1.167 40.289 39.000 0.205 0.000 1.315 105 F HN 0.182 nan 8.300 nan 0.000 0.447 106 I N 3.491 124.218 120.570 0.261 0.000 2.603 106 I HA 0.481 4.652 4.170 0.001 0.000 0.300 106 I C -0.066 176.170 176.117 0.200 0.000 1.017 106 I CA -1.251 60.056 61.300 0.011 0.000 1.098 106 I CB 1.675 39.660 38.000 -0.025 0.000 1.279 106 I HN 0.941 nan 8.210 nan 0.000 0.437 107 R N 4.385 124.941 120.500 0.093 0.000 2.758 107 R HA 0.093 4.433 4.340 0.001 0.000 0.263 107 R C -0.090 176.278 176.300 0.114 0.000 1.010 107 R CA -0.161 56.034 56.100 0.158 0.000 1.114 107 R CB 0.002 30.331 30.300 0.048 0.000 0.985 107 R HN 0.670 nan 8.270 nan 0.000 0.439 108 S N 1.367 117.125 115.700 0.096 0.000 2.589 108 S HA 0.083 4.554 4.470 0.001 0.000 0.265 108 S C 1.145 175.759 174.600 0.024 0.000 1.342 108 S CA -0.672 57.559 58.200 0.053 0.000 1.005 108 S CB 1.240 64.457 63.200 0.029 0.000 0.909 108 S HN 0.726 nan 8.310 nan 0.000 0.555 109 R N 0.774 121.284 120.500 0.016 0.000 2.103 109 R HA -0.176 4.165 4.340 0.001 0.000 0.242 109 R C 2.336 178.637 176.300 0.001 0.000 1.142 109 R CA 2.008 58.108 56.100 0.000 0.000 0.960 109 R CB -0.633 29.670 30.300 0.004 0.000 0.858 109 R HN 0.926 nan 8.270 nan 0.000 0.439 110 E N 0.984 121.192 120.200 0.012 0.000 2.160 110 E HA -0.194 4.157 4.350 0.001 0.000 0.195 110 E C 0.550 177.164 176.600 0.022 0.000 0.991 110 E CA 1.248 57.658 56.400 0.017 0.000 0.810 110 E CB 0.159 29.872 29.700 0.022 0.000 0.742 110 E HN 0.424 nan 8.360 nan 0.000 0.466 111 E N -0.283 119.931 120.200 0.023 0.000 2.419 111 E HA 0.060 4.411 4.350 0.001 0.000 0.190 111 E C 1.331 177.933 176.600 0.003 0.000 1.040 111 E CA -0.334 56.084 56.400 0.030 0.000 0.900 111 E CB 0.186 29.906 29.700 0.035 0.000 1.054 111 E HN 0.315 nan 8.360 nan 0.000 0.462 112 M N 0.752 120.341 119.600 -0.019 0.000 2.267 112 M HA -0.166 4.314 4.480 0.001 0.000 0.263 112 M C 0.751 177.009 176.300 -0.070 0.000 1.063 112 M CA 1.319 56.578 55.300 -0.068 0.000 1.090 112 M CB 0.135 32.682 32.600 -0.088 0.000 1.392 112 M HN 0.084 nan 8.290 nan 0.000 0.422 113 D N -1.711 118.683 120.400 -0.011 0.000 2.333 113 D HA 0.041 4.682 4.640 0.001 0.000 0.208 113 D C -0.422 175.949 176.300 0.118 0.000 0.984 113 D CA 0.726 54.739 54.000 0.022 0.000 0.873 113 D CB 0.384 41.202 40.800 0.031 0.000 0.935 113 D HN 0.275 nan 8.370 nan 0.000 0.521 114 Y N 0.455 120.747 120.300 -0.015 0.000 2.457 114 Y HA 0.337 4.888 4.550 0.003 0.000 0.322 114 Y C -2.137 173.780 175.900 0.029 0.000 1.218 114 Y CA -1.232 56.873 58.100 0.007 0.000 1.116 114 Y CB 0.676 39.142 38.460 0.010 0.000 1.335 114 Y HN -0.151 nan 8.280 nan 0.000 0.452 115 L N 3.896 124.592 121.223 -0.879 0.000 2.466 115 L HA 0.600 4.941 4.340 0.001 0.000 0.258 115 L C 0.042 176.373 176.870 -0.898 0.000 0.973 115 L CA -0.844 53.583 54.840 -0.689 0.000 0.826 115 L CB 2.385 44.344 42.059 -0.168 0.000 1.372 115 L HN 0.833 nan 8.230 nan 0.000 0.409 116 Q N 0.721 120.287 119.800 -0.390 0.000 2.083 116 Q HA 0.066 4.407 4.340 0.001 0.000 0.198 116 Q C -0.144 175.846 176.000 -0.017 0.000 0.969 116 Q CA 1.008 56.757 55.803 -0.091 0.000 0.838 116 Q CB 0.260 29.091 28.738 0.155 0.000 0.900 116 Q HN 0.784 nan 8.270 nan 0.000 0.436 117 E N 3.085 123.312 120.200 0.045 0.000 2.290 117 E HA 0.134 4.485 4.350 0.001 0.000 0.277 117 E C -2.347 174.355 176.600 0.170 0.000 1.035 117 E CA -1.958 54.531 56.400 0.148 0.000 0.873 117 E CB 0.777 30.604 29.700 0.211 0.000 1.029 117 E HN 0.277 nan 8.360 nan 0.000 0.419 118 P HA -0.043 nan 4.420 nan 0.000 0.271 118 P C -0.909 176.460 177.300 0.116 0.000 1.226 118 P CA -0.008 63.169 63.100 0.128 0.000 0.765 118 P CB 0.691 32.551 31.700 0.267 0.000 0.835 119 D N 2.573 122.941 120.400 -0.054 0.000 2.549 119 D HA 0.114 4.755 4.640 0.001 0.000 0.270 119 D C 1.220 177.433 176.300 -0.145 0.000 1.181 119 D CA -0.934 52.766 54.000 -0.499 0.000 1.070 119 D CB 0.559 40.904 40.800 -0.760 0.000 1.154 119 D HN 0.223 nan 8.370 nan 0.000 0.602 120 I N -0.845 119.616 120.570 -0.181 0.000 2.394 120 I HA -0.147 4.024 4.170 0.001 0.000 0.251 120 I C 1.861 178.107 176.117 0.216 0.000 1.136 120 I CA 0.751 62.085 61.300 0.057 0.000 1.425 120 I CB -0.119 37.901 38.000 0.032 0.000 1.079 120 I HN 0.329 nan 8.210 nan 0.000 0.425 121 F N 1.072 121.067 119.950 0.075 0.000 2.113 121 F HA -0.284 4.243 4.527 0.001 0.000 0.297 121 F C 2.519 178.328 175.800 0.015 0.000 1.103 121 F CA 2.300 60.306 58.000 0.011 0.000 1.248 121 F CB -0.703 38.163 39.000 -0.224 0.000 0.999 121 F HN 0.219 nan 8.300 nan 0.000 0.475 122 H N 0.342 119.389 119.070 -0.039 0.000 2.321 122 H HA -0.172 4.385 4.556 0.002 0.000 0.295 122 H C 2.051 177.318 175.328 -0.101 0.000 1.102 122 H CA 2.515 58.498 56.048 -0.109 0.000 1.266 122 H CB -0.289 29.468 29.762 -0.009 0.000 1.363 122 H HN 0.300 nan 8.280 nan 0.000 0.492 123 E N 0.095 120.239 120.200 -0.094 0.000 2.046 123 E HA -0.076 4.275 4.350 0.001 0.000 0.190 123 E C 2.723 179.326 176.600 0.004 0.000 0.982 123 E CA 1.169 57.607 56.400 0.064 0.000 0.800 123 E CB -0.103 29.796 29.700 0.332 0.000 0.756 123 E HN 0.588 nan 8.360 nan 0.000 0.449 124 I N 0.007 120.597 120.570 0.033 0.000 2.333 124 I HA -0.175 3.996 4.170 0.001 0.000 0.246 124 I C 2.357 178.425 176.117 -0.082 0.000 1.106 124 I CA 0.766 62.104 61.300 0.064 0.000 1.411 124 I CB -0.181 37.974 38.000 0.258 0.000 1.082 124 I HN -0.039 nan 8.210 nan 0.000 0.420 125 F N 1.423 121.094 119.950 -0.466 0.000 2.187 125 F HA -0.001 4.527 4.527 0.002 0.000 0.295 125 F C 2.314 177.815 175.800 -0.497 0.000 1.091 125 F CA 1.534 59.145 58.000 -0.649 0.000 1.308 125 F CB -0.338 37.749 39.000 -1.522 0.000 1.030 125 F HN -0.062 nan 8.300 nan 0.000 0.487 126 G N -1.363 107.184 108.800 -0.422 0.000 2.394 126 G HA2 -0.168 3.793 3.960 0.001 0.000 0.215 126 G HA3 -0.168 3.793 3.960 0.001 0.000 0.215 126 G C 1.358 175.897 174.900 -0.603 0.000 1.165 126 G CA 0.894 45.660 45.100 -0.557 0.000 0.784 126 G HN 0.405 nan 8.290 nan 0.000 0.535 127 H N -1.098 117.759 119.070 -0.354 0.000 2.545 127 H HA 0.130 4.686 4.556 0.001 0.000 0.283 127 H C 2.626 177.655 175.328 -0.498 0.000 0.997 127 H CA 0.320 56.126 56.048 -0.403 0.000 1.269 127 H CB -0.328 29.195 29.762 -0.398 0.000 1.451 127 H HN 0.266 nan 8.280 nan 0.000 0.508 128 C N 1.709 120.837 119.300 -0.287 0.000 2.425 128 C HA -0.051 4.410 4.460 0.001 0.000 0.277 128 C C -0.139 174.635 174.990 -0.360 0.000 1.280 128 C CA 0.686 59.528 59.018 -0.293 0.000 1.744 128 C CB -1.051 26.605 27.740 -0.140 0.000 1.989 128 C HN 0.420 nan 8.230 nan 0.000 0.491 129 P HA -0.075 nan 4.420 nan 0.000 0.218 129 P C 1.421 178.394 177.300 -0.545 0.000 1.148 129 P CA 1.299 64.052 63.100 -0.578 0.000 0.822 129 P CB -0.181 30.884 31.700 -1.058 0.000 0.784 130 L N -1.695 119.150 121.223 -0.629 0.000 2.395 130 L HA -0.025 4.316 4.340 0.001 0.000 0.218 130 L C 2.035 178.542 176.870 -0.606 0.000 1.130 130 L CA 0.568 54.922 54.840 -0.809 0.000 0.826 130 L CB -0.598 40.544 42.059 -1.528 0.000 0.941 130 L HN -0.047 nan 8.230 nan 0.000 0.451 131 L N -0.419 120.525 121.223 -0.464 0.000 2.551 131 L HA -0.098 4.243 4.340 0.001 0.000 0.228 131 L C 2.433 179.168 176.870 -0.225 0.000 1.153 131 L CA 1.101 55.732 54.840 -0.349 0.000 0.851 131 L CB -0.625 41.136 42.059 -0.496 0.000 0.959 131 L HN 0.402 nan 8.230 nan 0.000 0.451 132 T N -4.309 110.123 114.554 -0.204 0.000 3.088 132 T HA -0.064 4.287 4.350 0.001 0.000 0.259 132 T C 0.748 175.394 174.700 -0.090 0.000 1.122 132 T CA -0.140 61.890 62.100 -0.118 0.000 1.095 132 T CB -0.453 68.335 68.868 -0.133 0.000 0.930 132 T HN 0.241 nan 8.240 nan 0.000 0.508 133 N N 1.294 119.927 118.700 -0.111 0.000 2.434 133 N HA 0.267 5.008 4.740 0.001 0.000 0.272 133 N C 1.397 176.913 175.510 0.009 0.000 1.040 133 N CA 0.131 53.144 53.050 -0.061 0.000 0.956 133 N CB 1.460 39.892 38.487 -0.093 0.000 1.108 133 N HN 0.200 nan 8.380 nan 0.000 0.481 134 S N 2.033 117.744 115.700 0.019 0.000 2.356 134 S HA -0.169 4.302 4.470 0.001 0.000 0.223 134 S C 1.743 176.382 174.600 0.064 0.000 1.032 134 S CA 1.157 59.388 58.200 0.052 0.000 1.005 134 S CB -0.469 62.756 63.200 0.041 0.000 0.867 134 S HN 0.508 nan 8.310 nan 0.000 0.449 135 S N 1.249 116.973 115.700 0.040 0.000 2.359 135 S HA 0.000 4.471 4.470 0.001 0.000 0.224 135 S C 1.416 176.060 174.600 0.075 0.000 1.035 135 S CA 1.461 59.680 58.200 0.032 0.000 1.018 135 S CB -0.606 62.578 63.200 -0.026 0.000 0.876 135 S HN 0.603 nan 8.310 nan 0.000 0.448 136 F N 2.163 122.063 119.950 -0.083 0.000 2.128 136 F HA -0.009 4.519 4.527 0.001 0.000 0.295 136 F C 2.330 178.090 175.800 -0.067 0.000 1.100 136 F CA 1.020 58.974 58.000 -0.078 0.000 1.260 136 F CB -0.628 38.288 39.000 -0.140 0.000 1.009 136 F HN 0.173 nan 8.300 nan 0.000 0.476 137 A N 0.753 123.628 122.820 0.091 0.000 1.883 137 A HA -0.250 4.071 4.320 0.001 0.000 0.217 137 A C 2.013 179.672 177.584 0.125 0.000 1.186 137 A CA 2.111 54.064 52.037 -0.140 0.000 0.624 137 A CB -1.038 17.888 19.000 -0.123 0.000 0.822 137 A HN 0.524 nan 8.150 nan 0.000 0.444 138 N N -1.514 117.291 118.700 0.175 0.000 2.188 138 N HA -0.159 4.582 4.740 0.001 0.000 0.184 138 N C 1.562 177.184 175.510 0.186 0.000 1.018 138 N CA 1.671 54.846 53.050 0.209 0.000 0.858 138 N CB -0.659 37.917 38.487 0.149 0.000 0.989 138 N HN 0.703 nan 8.380 nan 0.000 0.426 139 Y N 1.992 122.293 120.300 0.002 0.000 2.181 139 Y HA -0.165 4.386 4.550 0.001 0.000 0.288 139 Y C 2.175 178.108 175.900 0.055 0.000 1.146 139 Y CA 1.646 59.738 58.100 -0.014 0.000 1.164 139 Y CB -0.644 37.729 38.460 -0.145 0.000 0.982 139 Y HN -0.030 nan 8.280 nan 0.000 0.515 140 T N 0.381 114.854 114.554 -0.136 0.000 2.746 140 T HA -0.233 4.118 4.350 0.001 0.000 0.267 140 T C 1.726 176.608 174.700 0.304 0.000 1.039 140 T CA 1.646 63.708 62.100 -0.064 0.000 1.142 140 T CB -0.352 68.346 68.868 -0.284 0.000 0.866 140 T HN 0.539 nan 8.240 nan 0.000 0.444 141 E N 1.054 121.541 120.200 0.479 0.000 2.058 141 E HA -0.158 4.193 4.350 0.001 0.000 0.194 141 E C 2.419 179.140 176.600 0.202 0.000 0.997 141 E CA 1.117 57.764 56.400 0.411 0.000 0.801 141 E CB -0.232 29.685 29.700 0.361 0.000 0.746 141 E HN 0.477 nan 8.360 nan 0.000 0.450 142 A N 0.284 123.189 122.820 0.142 0.000 1.933 142 A HA -0.205 4.116 4.320 0.001 0.000 0.218 142 A C 2.040 179.678 177.584 0.090 0.000 1.175 142 A CA 1.492 53.586 52.037 0.094 0.000 0.628 142 A CB -0.922 18.131 19.000 0.089 0.000 0.814 142 A HN 0.615 nan 8.150 nan 0.000 0.444 143 Y N 0.775 121.038 120.300 -0.060 0.000 2.145 143 Y HA -0.062 4.489 4.550 0.001 0.000 0.286 143 Y C 2.403 178.450 175.900 0.246 0.000 1.145 143 Y CA 1.548 59.675 58.100 0.044 0.000 1.148 143 Y CB -0.746 37.685 38.460 -0.048 0.000 0.981 143 Y HN 0.222 nan 8.280 nan 0.000 0.507 144 G N 0.312 109.272 108.800 0.267 0.000 2.440 144 G HA2 -0.288 3.673 3.960 0.001 0.000 0.218 144 G HA3 -0.288 3.673 3.960 0.001 0.000 0.218 144 G C 1.657 176.618 174.900 0.103 0.000 1.154 144 G CA 1.109 46.352 45.100 0.239 0.000 0.767 144 G HN 0.409 nan 8.290 nan 0.000 0.552 145 K N -0.297 120.129 120.400 0.043 0.000 2.097 145 K HA 0.037 4.358 4.320 0.001 0.000 0.206 145 K C 2.630 179.182 176.600 -0.081 0.000 1.049 145 K CA 1.138 57.419 56.287 -0.010 0.000 0.933 145 K CB -0.227 32.280 32.500 0.010 0.000 0.717 145 K HN 0.311 nan 8.250 nan 0.000 0.442 146 M N -0.249 119.285 119.600 -0.110 0.000 2.149 146 M HA -0.117 4.363 4.480 0.001 0.000 0.261 146 M C 2.188 178.277 176.300 -0.351 0.000 1.064 146 M CA 1.748 56.948 55.300 -0.167 0.000 1.102 146 M CB -0.317 32.207 32.600 -0.126 0.000 1.369 146 M HN 0.300 nan 8.290 nan 0.000 0.408 147 G N -0.411 107.993 108.800 -0.661 0.000 2.777 147 G HA2 0.058 4.019 3.960 0.001 0.000 0.211 147 G HA3 0.058 4.019 3.960 0.001 0.000 0.211 147 G C 1.461 175.897 174.900 -0.774 0.000 1.149 147 G CA -0.071 44.206 45.100 -1.372 0.000 0.785 147 G HN 0.304 nan 8.290 nan 0.000 0.536 148 L N 0.362 121.375 121.223 -0.350 0.000 2.042 148 L HA -0.062 4.279 4.340 0.001 0.000 0.210 148 L C 1.779 178.577 176.870 -0.122 0.000 1.076 148 L CA 0.993 55.748 54.840 -0.142 0.000 0.749 148 L CB -0.186 41.834 42.059 -0.066 0.000 0.893 148 L HN 0.174 nan 8.230 nan 0.000 0.432 149 N N -0.112 118.506 118.700 -0.136 0.000 2.275 149 N HA 0.218 4.959 4.740 0.001 0.000 0.236 149 N C 0.094 175.537 175.510 -0.110 0.000 1.154 149 N CA 0.014 53.007 53.050 -0.096 0.000 0.866 149 N CB 0.728 39.174 38.487 -0.068 0.000 1.093 149 N HN 0.120 nan 8.380 nan 0.000 0.515 150 A N 1.111 123.827 122.820 -0.173 0.000 2.425 150 A HA 0.303 4.624 4.320 0.001 0.000 0.249 150 A C 1.124 178.653 177.584 -0.091 0.000 1.084 150 A CA -0.235 51.711 52.037 -0.152 0.000 0.781 150 A CB 0.168 19.021 19.000 -0.245 0.000 1.019 150 A HN 0.275 nan 8.150 nan 0.000 0.490 151 T N -0.220 114.300 114.554 -0.057 0.000 2.701 151 T HA 0.145 4.496 4.350 0.001 0.000 0.303 151 T C 1.183 175.867 174.700 -0.027 0.000 1.030 151 T CA 0.359 62.439 62.100 -0.034 0.000 1.010 151 T CB 0.483 69.337 68.868 -0.023 0.000 1.007 151 T HN 0.741 nan 8.240 nan 0.000 0.532 152 K N 0.097 120.480 120.400 -0.029 0.000 2.044 152 K HA -0.225 4.096 4.320 0.001 0.000 0.210 152 K C 2.154 178.742 176.600 -0.020 0.000 1.049 152 K CA 1.963 58.218 56.287 -0.053 0.000 0.927 152 K CB -0.257 32.210 32.500 -0.056 0.000 0.713 152 K HN 0.710 nan 8.250 nan 0.000 0.443 153 E N 0.730 120.950 120.200 0.033 0.000 2.152 153 E HA -0.131 4.220 4.350 0.001 0.000 0.192 153 E C 1.923 178.668 176.600 0.242 0.000 0.983 153 E CA 1.320 57.794 56.400 0.124 0.000 0.818 153 E CB 0.095 29.878 29.700 0.139 0.000 0.758 153 E HN 0.372 nan 8.360 nan 0.000 0.467 154 Q N -0.376 119.505 119.800 0.136 0.000 2.119 154 Q HA -0.053 4.288 4.340 0.001 0.000 0.201 154 Q C 2.206 178.332 176.000 0.210 0.000 0.972 154 Q CA 1.131 57.025 55.803 0.150 0.000 0.847 154 Q CB -0.027 28.718 28.738 0.013 0.000 0.903 154 Q HN 0.164 nan 8.270 nan 0.000 0.433 155 R N -0.246 120.329 120.500 0.125 0.000 2.120 155 R HA -0.108 4.233 4.340 0.001 0.000 0.234 155 R C 2.247 178.719 176.300 0.286 0.000 1.123 155 R CA 1.124 57.347 56.100 0.206 0.000 0.975 155 R CB -0.263 30.114 30.300 0.129 0.000 0.866 155 R HN 0.106 nan 8.270 nan 0.000 0.446 156 V N 0.422 120.431 119.914 0.158 0.000 2.343 156 V HA -0.247 3.873 4.120 0.001 0.000 0.247 156 V C 1.878 178.081 176.094 0.182 0.000 1.051 156 V CA 1.801 64.161 62.300 0.100 0.000 1.036 156 V CB -0.499 31.290 31.823 -0.056 0.000 0.654 156 V HN 0.174 nan 8.190 nan 0.000 0.451 157 F N -0.459 119.620 119.950 0.215 0.000 2.186 157 F HA -0.092 4.436 4.527 0.002 0.000 0.299 157 F C 2.148 178.170 175.800 0.369 0.000 1.090 157 F CA 1.365 59.519 58.000 0.257 0.000 1.307 157 F CB -0.414 38.687 39.000 0.168 0.000 1.019 157 F HN 0.043 nan 8.300 nan 0.000 0.489 158 L N -0.541 121.027 121.223 0.575 0.000 2.017 158 L HA -0.218 4.123 4.340 0.001 0.000 0.208 158 L C 2.765 180.172 176.870 0.895 0.000 1.073 158 L CA 1.192 56.447 54.840 0.692 0.000 0.745 158 L CB -1.115 41.264 42.059 0.534 0.000 0.894 158 L HN 0.129 nan 8.230 nan 0.000 0.432 159 A N 0.064 123.346 122.820 0.770 0.000 1.986 159 A HA -0.274 4.046 4.320 0.001 0.000 0.220 159 A C 2.426 180.400 177.584 0.649 0.000 1.171 159 A CA 2.016 54.432 52.037 0.631 0.000 0.640 159 A CB -0.645 18.595 19.000 0.399 0.000 0.811 159 A HN 0.401 nan 8.150 nan 0.000 0.451 160 R N -0.874 119.963 120.500 0.562 0.000 2.066 160 R HA -0.091 4.250 4.340 0.001 0.000 0.232 160 R C 2.064 178.665 176.300 0.500 0.000 1.131 160 R CA 1.547 57.895 56.100 0.413 0.000 0.955 160 R CB -0.422 30.154 30.300 0.459 0.000 0.851 160 R HN 0.419 nan 8.270 nan 0.000 0.432 161 L N 0.341 121.917 121.223 0.589 0.000 2.012 161 L HA -0.210 4.131 4.340 0.001 0.000 0.210 161 L C 2.017 179.233 176.870 0.578 0.000 1.073 161 L CA 1.843 57.053 54.840 0.616 0.000 0.748 161 L CB -0.903 41.554 42.059 0.664 0.000 0.891 161 L HN 0.252 nan 8.230 nan 0.000 0.431 162 Y N -1.182 119.355 120.300 0.394 0.000 2.181 162 Y HA -0.304 4.247 4.550 0.001 0.000 0.288 162 Y C 2.437 178.458 175.900 0.200 0.000 1.146 162 Y CA 2.234 60.431 58.100 0.162 0.000 1.164 162 Y CB -0.514 38.007 38.460 0.103 0.000 0.982 162 Y HN 0.433 nan 8.280 nan 0.000 0.515 163 W N 0.123 121.485 121.300 0.102 0.000 2.335 163 W HA -0.296 4.365 4.660 0.001 0.000 0.311 163 W C 1.124 177.487 176.519 -0.260 0.000 1.213 163 W CA 1.870 59.016 57.345 -0.330 0.000 1.274 163 W CB -0.828 28.006 29.460 -1.043 0.000 1.148 163 W HN 0.148 nan 8.180 nan 0.000 0.498 164 F N 0.848 120.905 119.950 0.178 0.000 2.811 164 F HA -0.092 4.436 4.527 0.001 0.000 0.301 164 F C 2.180 178.083 175.800 0.171 0.000 1.151 164 F CA 1.405 59.514 58.000 0.181 0.000 1.412 164 F CB -0.080 39.114 39.000 0.324 0.000 1.113 164 F HN -0.170 nan 8.300 nan 0.000 0.579 165 T N -3.219 111.465 114.554 0.217 0.000 3.463 165 T HA 0.154 4.505 4.350 0.001 0.000 0.203 165 T C 1.729 176.342 174.700 -0.144 0.000 0.955 165 T CA 0.064 62.243 62.100 0.132 0.000 1.230 165 T CB -0.582 68.419 68.868 0.221 0.000 1.392 165 T HN 0.025 nan 8.240 nan 0.000 0.361 166 I N 1.929 122.382 120.570 -0.196 0.000 2.264 166 I HA -0.139 4.032 4.170 0.001 0.000 0.248 166 I C 2.839 178.829 176.117 -0.212 0.000 1.111 166 I CA 1.498 62.632 61.300 -0.277 0.000 1.382 166 I CB -0.271 37.191 38.000 -0.898 0.000 1.060 166 I HN 0.387 nan 8.210 nan 0.000 0.418 167 E N 0.009 120.010 120.200 -0.332 0.000 2.075 167 E HA -0.014 4.337 4.350 0.001 0.000 0.190 167 E C 1.183 177.219 176.600 -0.940 0.000 0.969 167 E CA 1.245 57.368 56.400 -0.461 0.000 0.815 167 E CB -0.004 29.423 29.700 -0.455 0.000 0.776 167 E HN 0.428 nan 8.360 nan 0.000 0.457 168 F N 0.460 120.071 119.950 -0.565 0.000 2.764 168 F HA 0.331 4.859 4.527 0.002 0.000 0.310 168 F C 0.995 176.676 175.800 -0.198 0.000 1.124 168 F CA -0.468 57.283 58.000 -0.415 0.000 1.252 168 F CB 0.925 39.520 39.000 -0.674 0.000 1.010 168 F HN -0.157 nan 8.300 nan 0.000 0.518 169 G N 1.731 110.284 108.800 -0.411 0.000 2.398 169 G HA2 0.426 4.387 3.960 0.001 0.000 0.246 169 G HA3 0.426 4.387 3.960 0.001 0.000 0.246 169 G C -0.402 174.241 174.900 -0.428 0.000 1.289 169 G CA -0.076 44.665 45.100 -0.598 0.000 0.869 169 G HN 0.154 nan 8.290 nan 0.000 0.543 170 L N 0.829 122.100 121.223 0.080 0.000 2.301 170 L HA 0.601 4.942 4.340 0.001 0.000 0.264 170 L C -0.152 176.906 176.870 0.314 0.000 1.016 170 L CA -0.996 53.939 54.840 0.158 0.000 0.821 170 L CB 2.008 44.127 42.059 0.100 0.000 1.346 170 L HN 0.251 nan 8.230 nan 0.000 0.429 171 L N 0.510 121.852 121.223 0.198 0.000 2.346 171 L HA 0.441 4.782 4.340 0.001 0.000 0.274 171 L C -1.070 175.843 176.870 0.071 0.000 1.007 171 L CA -0.590 54.329 54.840 0.132 0.000 0.818 171 L CB 2.052 44.158 42.059 0.078 0.000 1.284 171 L HN 0.464 nan 8.230 nan 0.000 0.424 172 D N 2.025 122.462 120.400 0.062 0.000 2.443 172 D HA 0.279 4.920 4.640 0.001 0.000 0.221 172 D C -0.268 176.045 176.300 0.021 0.000 1.097 172 D CA -0.103 53.919 54.000 0.037 0.000 0.865 172 D CB 1.058 41.887 40.800 0.048 0.000 1.034 172 D HN 0.595 nan 8.370 nan 0.000 0.511 173 T N 0.918 115.479 114.554 0.011 0.000 2.940 173 T HA 0.538 4.889 4.350 0.001 0.000 0.288 173 T C -1.801 172.898 174.700 -0.001 0.000 1.033 173 T CA -1.859 60.243 62.100 0.003 0.000 1.033 173 T CB 1.808 70.676 68.868 -0.000 0.000 1.079 173 T HN -0.035 nan 8.240 nan 0.000 0.496 174 P HA 0.072 nan 4.420 nan 0.000 0.225 174 P C 0.673 177.968 177.300 -0.008 0.000 1.148 174 P CA 0.864 63.961 63.100 -0.005 0.000 0.779 174 P CB 0.047 31.744 31.700 -0.006 0.000 0.780 175 K N -1.006 119.389 120.400 -0.009 0.000 2.387 175 K HA 0.391 4.712 4.320 0.001 0.000 0.198 175 K C 0.859 177.451 176.600 -0.012 0.000 1.022 175 K CA 0.229 56.510 56.287 -0.011 0.000 1.128 175 K CB 0.351 32.843 32.500 -0.013 0.000 0.853 175 K HN 0.148 nan 8.250 nan 0.000 0.523 176 G N 1.006 109.799 108.800 -0.011 0.000 2.384 176 G HA2 -0.157 3.803 3.960 0.001 0.000 0.668 176 G HA3 -0.157 3.803 3.960 0.001 0.000 0.668 176 G C -0.984 173.908 174.900 -0.014 0.000 1.280 176 G CA -1.170 43.921 45.100 -0.015 0.000 0.992 176 G HN 0.028 nan 8.290 nan 0.000 0.512 177 L N 0.532 121.741 121.223 -0.024 0.000 2.483 177 L HA 0.494 4.835 4.340 0.001 0.000 0.276 177 L C 1.064 177.921 176.870 -0.023 0.000 1.213 177 L CA -0.176 54.647 54.840 -0.027 0.000 0.843 177 L CB 0.264 42.288 42.059 -0.058 0.000 1.107 177 L HN 0.581 nan 8.230 nan 0.000 0.487 178 R N 2.805 123.299 120.500 -0.009 0.000 2.831 178 R HA 0.675 5.016 4.340 0.001 0.000 0.266 178 R C -1.150 175.145 176.300 -0.008 0.000 1.051 178 R CA -0.947 55.147 56.100 -0.009 0.000 0.943 178 R CB 1.695 32.004 30.300 0.014 0.000 1.228 178 R HN 0.439 nan 8.270 nan 0.000 0.467 179 I N 1.505 122.050 120.570 -0.042 0.000 2.465 179 I HA 0.299 4.470 4.170 0.001 0.000 0.291 179 I C 0.238 176.315 176.117 -0.067 0.000 1.014 179 I CA -0.497 60.748 61.300 -0.092 0.000 1.093 179 I CB 1.589 39.470 38.000 -0.199 0.000 1.267 179 I HN 0.739 nan 8.210 nan 0.000 0.431 180 Y N 3.404 123.617 120.300 -0.144 0.000 2.423 180 Y HA 0.547 5.098 4.550 0.002 0.000 0.257 180 Y C 0.943 176.749 175.900 -0.157 0.000 1.087 180 Y CA -0.693 57.310 58.100 -0.162 0.000 1.258 180 Y CB -0.098 38.317 38.460 -0.074 0.000 1.237 180 Y HN 0.424 nan 8.280 nan 0.000 0.517 181 G N 1.158 109.584 108.800 -0.623 0.000 2.378 181 G HA2 0.351 4.311 3.960 0.001 0.000 0.255 181 G HA3 0.351 4.311 3.960 0.001 0.000 0.255 181 G C 0.963 175.583 174.900 -0.466 0.000 1.270 181 G CA 0.023 44.794 45.100 -0.548 0.000 0.876 181 G HN 0.553 nan 8.290 nan 0.000 0.521 182 G N 1.720 110.309 108.800 -0.352 0.000 2.443 182 G HA2 -0.008 3.953 3.960 0.001 0.000 0.219 182 G HA3 -0.008 3.953 3.960 0.001 0.000 0.219 182 G C 1.687 176.331 174.900 -0.427 0.000 1.131 182 G CA 1.125 45.840 45.100 -0.640 0.000 0.775 182 G HN 0.867 nan 8.290 nan 0.000 0.547 183 G N 0.276 108.812 108.800 -0.441 0.000 2.448 183 G HA2 -0.074 3.887 3.960 0.001 0.000 0.219 183 G HA3 -0.074 3.887 3.960 0.001 0.000 0.219 183 G C 1.622 176.198 174.900 -0.539 0.000 1.127 183 G CA 1.226 45.978 45.100 -0.580 0.000 0.766 183 G HN 0.337 nan 8.290 nan 0.000 0.552 184 V N 0.476 120.040 119.914 -0.582 0.000 2.426 184 V HA 0.062 4.183 4.120 0.001 0.000 0.242 184 V C 2.779 178.740 176.094 -0.222 0.000 1.036 184 V CA 0.794 62.924 62.300 -0.284 0.000 1.044 184 V CB -0.364 31.321 31.823 -0.230 0.000 0.688 184 V HN 0.289 nan 8.190 nan 0.000 0.462 185 L N 1.263 122.293 121.223 -0.322 0.000 2.127 185 L HA -0.139 4.202 4.340 0.001 0.000 0.211 185 L C 2.328 179.126 176.870 -0.120 0.000 1.089 185 L CA 1.861 56.500 54.840 -0.336 0.000 0.757 185 L CB -0.530 41.149 42.059 -0.634 0.000 0.899 185 L HN 0.539 nan 8.230 nan 0.000 0.434 186 S N -2.956 112.692 115.700 -0.087 0.000 2.605 186 S HA 0.076 4.547 4.470 0.001 0.000 0.217 186 S C 0.666 175.308 174.600 0.070 0.000 0.958 186 S CA -0.311 57.905 58.200 0.026 0.000 0.919 186 S CB 0.218 63.437 63.200 0.032 0.000 0.780 186 S HN 0.205 nan 8.310 nan 0.000 0.507 187 S N 1.412 117.113 115.700 0.002 0.000 2.647 187 S HA 0.578 5.049 4.470 0.001 0.000 0.300 187 S C -2.496 172.099 174.600 -0.010 0.000 1.129 187 S CA -1.484 56.724 58.200 0.013 0.000 1.029 187 S CB 1.694 64.929 63.200 0.058 0.000 1.007 187 S HN -0.044 nan 8.310 nan 0.000 0.484 188 P HA 0.059 nan 4.420 nan 0.000 0.216 188 P C 1.565 178.871 177.300 0.011 0.000 1.153 188 P CA 1.153 64.237 63.100 -0.026 0.000 0.848 188 P CB -0.061 31.611 31.700 -0.046 0.000 0.787 189 G N 0.215 109.032 108.800 0.029 0.000 2.418 189 G HA2 -0.218 3.743 3.960 0.001 0.000 0.217 189 G HA3 -0.218 3.743 3.960 0.001 0.000 0.217 189 G C 1.490 176.443 174.900 0.088 0.000 1.158 189 G CA 0.581 45.710 45.100 0.048 0.000 0.771 189 G HN 0.189 nan 8.290 nan 0.000 0.545 190 E N 0.437 120.699 120.200 0.102 0.000 2.106 190 E HA -0.075 4.276 4.350 0.001 0.000 0.192 190 E C 2.721 179.408 176.600 0.144 0.000 0.984 190 E CA 1.193 57.695 56.400 0.171 0.000 0.806 190 E CB -0.687 29.125 29.700 0.185 0.000 0.750 190 E HN 0.310 nan 8.360 nan 0.000 0.458 191 T N 1.363 115.948 114.554 0.052 0.000 2.737 191 T HA -0.162 4.189 4.350 0.001 0.000 0.265 191 T C 1.598 176.305 174.700 0.012 0.000 1.038 191 T CA 1.681 63.780 62.100 -0.002 0.000 1.144 191 T CB -0.300 68.543 68.868 -0.040 0.000 0.866 191 T HN 0.139 nan 8.240 nan 0.000 0.434 192 D N -0.140 120.283 120.400 0.040 0.000 2.117 192 D HA -0.122 4.519 4.640 0.001 0.000 0.197 192 D C 1.809 178.145 176.300 0.060 0.000 0.987 192 D CA 1.043 55.064 54.000 0.034 0.000 0.829 192 D CB -0.276 40.552 40.800 0.045 0.000 0.961 192 D HN 0.489 nan 8.370 nan 0.000 0.460 193 Y N 0.614 120.904 120.300 -0.018 0.000 2.163 193 Y HA -0.035 4.515 4.550 0.001 0.000 0.288 193 Y C 2.185 178.038 175.900 -0.079 0.000 1.136 193 Y CA 1.964 60.058 58.100 -0.011 0.000 1.147 193 Y CB -0.547 37.941 38.460 0.047 0.000 0.987 193 Y HN 0.016 nan 8.280 nan 0.000 0.509 194 A N 0.224 123.036 122.820 -0.013 0.000 1.933 194 A HA -0.173 4.147 4.320 0.001 0.000 0.218 194 A C 2.095 179.467 177.584 -0.353 0.000 1.175 194 A CA 1.988 53.802 52.037 -0.371 0.000 0.628 194 A CB -0.559 18.278 19.000 -0.272 0.000 0.814 194 A HN 0.522 nan 8.150 nan 0.000 0.444 195 M N -0.761 118.721 119.600 -0.196 0.000 2.394 195 M HA 0.057 4.538 4.480 0.001 0.000 0.266 195 M C 0.960 177.166 176.300 -0.157 0.000 1.098 195 M CA 0.998 56.202 55.300 -0.160 0.000 1.149 195 M CB -0.973 31.568 32.600 -0.099 0.000 1.369 195 M HN 0.391 nan 8.290 nan 0.000 0.450 196 N N -0.215 118.392 118.700 -0.156 0.000 2.317 196 N HA 0.032 4.773 4.740 0.001 0.000 0.199 196 N C 0.390 175.805 175.510 -0.157 0.000 1.145 196 N CA 0.034 53.010 53.050 -0.123 0.000 0.882 196 N CB 0.338 38.783 38.487 -0.070 0.000 1.113 196 N HN 0.306 nan 8.380 nan 0.000 0.486 197 N N 1.916 120.455 118.700 -0.268 0.000 2.475 197 N HA -0.024 4.717 4.740 0.001 0.000 0.267 197 N C 1.030 176.398 175.510 -0.236 0.000 1.169 197 N CA 0.520 53.393 53.050 -0.295 0.000 0.947 197 N CB 1.113 39.204 38.487 -0.660 0.000 1.061 197 N HN 0.137 nan 8.380 nan 0.000 0.466 198 T N -0.330 114.143 114.554 -0.136 0.000 3.067 198 T HA 0.063 4.414 4.350 0.001 0.000 0.257 198 T C 0.648 175.296 174.700 -0.087 0.000 1.105 198 T CA 0.551 62.589 62.100 -0.104 0.000 1.104 198 T CB 0.194 69.022 68.868 -0.067 0.000 0.925 198 T HN 0.430 nan 8.240 nan 0.000 0.498 199 D N 1.271 121.625 120.400 -0.077 0.000 2.339 199 D HA 0.173 4.814 4.640 0.001 0.000 0.217 199 D C 0.225 176.507 176.300 -0.030 0.000 1.050 199 D CA 0.046 54.023 54.000 -0.038 0.000 0.856 199 D CB 0.525 41.322 40.800 -0.006 0.000 0.922 199 D HN 0.291 nan 8.370 nan 0.000 0.518 200 V N 1.985 121.853 119.914 -0.078 0.000 2.599 200 V HA -0.074 4.047 4.120 0.001 0.000 0.300 200 V C 0.511 176.597 176.094 -0.012 0.000 1.034 200 V CA -0.036 62.243 62.300 -0.034 0.000 1.115 200 V CB 1.061 32.792 31.823 -0.153 0.000 0.934 200 V HN -0.010 nan 8.190 nan 0.000 0.485 201 D N 4.967 125.383 120.400 0.027 0.000 2.343 201 D HA 0.231 4.872 4.640 0.001 0.000 0.255 201 D C 0.051 176.349 176.300 -0.003 0.000 1.187 201 D CA -0.059 53.932 54.000 -0.015 0.000 0.875 201 D CB 0.345 41.117 40.800 -0.047 0.000 1.136 201 D HN 0.443 nan 8.370 nan 0.000 0.469 202 R N 3.643 124.124 120.500 -0.032 0.000 2.388 202 R HA 0.391 4.732 4.340 0.001 0.000 0.314 202 R C -0.175 176.093 176.300 -0.054 0.000 0.959 202 R CA -0.726 55.361 56.100 -0.022 0.000 0.851 202 R CB 1.653 31.936 30.300 -0.028 0.000 1.168 202 R HN 0.209 nan 8.270 nan 0.000 0.472 203 K N 3.217 123.545 120.400 -0.119 0.000 2.203 203 K HA 0.433 4.754 4.320 0.001 0.000 0.251 203 K C -2.432 174.225 176.600 0.096 0.000 0.944 203 K CA -2.208 54.032 56.287 -0.079 0.000 0.829 203 K CB 1.825 34.174 32.500 -0.252 0.000 1.125 203 K HN 0.239 nan 8.250 nan 0.000 0.430 204 P HA -0.067 nan 4.420 nan 0.000 0.268 204 P C -0.564 176.943 177.300 0.345 0.000 1.205 204 P CA -0.122 63.109 63.100 0.218 0.000 0.771 204 P CB 0.299 32.089 31.700 0.150 0.000 0.858 205 F N 2.981 123.074 119.950 0.238 0.000 2.578 205 F HA 0.125 4.653 4.527 0.001 0.000 0.376 205 F C 0.506 176.371 175.800 0.108 0.000 1.085 205 F CA 0.929 59.051 58.000 0.204 0.000 1.260 205 F CB 0.215 39.303 39.000 0.146 0.000 1.095 205 F HN 0.264 nan 8.300 nan 0.000 0.573 206 D N 6.663 126.620 120.400 -0.738 0.000 2.970 206 D HA 0.060 4.701 4.640 0.001 0.000 0.230 206 D C 0.483 176.312 176.300 -0.784 0.000 1.276 206 D CA -0.432 53.289 54.000 -0.465 0.000 0.910 206 D CB 1.539 42.250 40.800 -0.149 0.000 1.590 206 D HN 0.712 nan 8.370 nan 0.000 0.551 207 I N 3.751 124.048 120.570 -0.455 0.000 2.286 207 I HA -0.207 3.964 4.170 0.001 0.000 0.248 207 I C 1.945 177.955 176.117 -0.179 0.000 1.115 207 I CA 0.936 62.068 61.300 -0.280 0.000 1.392 207 I CB 0.167 38.285 38.000 0.198 0.000 1.065 207 I HN 0.443 nan 8.210 nan 0.000 0.418 208 L N 0.785 121.939 121.223 -0.114 0.000 2.017 208 L HA -0.244 4.097 4.340 0.001 0.000 0.208 208 L C 2.036 178.852 176.870 -0.088 0.000 1.073 208 L CA 1.975 56.774 54.840 -0.069 0.000 0.745 208 L CB -0.977 41.055 42.059 -0.046 0.000 0.894 208 L HN 0.250 nan 8.230 nan 0.000 0.432 209 D N -0.801 119.525 120.400 -0.123 0.000 2.116 209 D HA -0.187 4.454 4.640 0.001 0.000 0.193 209 D C 2.303 178.501 176.300 -0.171 0.000 0.998 209 D CA 1.763 55.756 54.000 -0.011 0.000 0.836 209 D CB -0.186 40.635 40.800 0.035 0.000 0.951 209 D HN 0.277 nan 8.370 nan 0.000 0.449 210 V N 1.073 120.644 119.914 -0.571 0.000 2.295 210 V HA -0.209 3.912 4.120 0.001 0.000 0.246 210 V C 2.660 178.704 176.094 -0.083 0.000 1.049 210 V CA 1.092 62.996 62.300 -0.659 0.000 1.024 210 V CB -0.423 30.975 31.823 -0.708 0.000 0.648 210 V HN 0.202 nan 8.190 nan 0.000 0.447 211 L N -0.560 120.696 121.223 0.056 0.000 2.265 211 L HA -0.140 4.201 4.340 0.001 0.000 0.215 211 L C 2.448 179.506 176.870 0.313 0.000 1.117 211 L CA 1.385 56.402 54.840 0.296 0.000 0.782 211 L CB -0.438 41.818 42.059 0.328 0.000 0.914 211 L HN 0.249 nan 8.230 nan 0.000 0.441 212 R N -1.206 119.401 120.500 0.178 0.000 2.317 212 R HA 0.077 4.418 4.340 0.001 0.000 0.208 212 R C 0.091 176.532 176.300 0.235 0.000 0.914 212 R CA 0.064 56.249 56.100 0.142 0.000 1.060 212 R CB 0.125 30.352 30.300 -0.123 0.000 1.015 212 R HN 0.124 nan 8.270 nan 0.000 0.498 213 T N 3.833 118.554 114.554 0.279 0.000 2.727 213 T HA 0.225 4.576 4.350 0.001 0.000 0.298 213 T C -2.410 172.520 174.700 0.382 0.000 0.942 213 T CA -1.597 60.698 62.100 0.325 0.000 0.997 213 T CB 1.534 70.507 68.868 0.173 0.000 0.917 213 T HN -0.033 nan 8.240 nan 0.000 0.487 214 P HA 0.251 nan 4.420 nan 0.000 0.271 214 P C -1.127 176.353 177.300 0.301 0.000 1.218 214 P CA -0.240 62.970 63.100 0.183 0.000 0.780 214 P CB 0.257 31.994 31.700 0.061 0.000 0.901 215 Y N -0.812 119.477 120.300 -0.018 0.000 2.638 215 Y HA 0.784 5.334 4.550 0.001 0.000 0.335 215 Y C -0.916 174.826 175.900 -0.262 0.000 1.155 215 Y CA -1.390 56.640 58.100 -0.116 0.000 1.046 215 Y CB 1.372 39.666 38.460 -0.276 0.000 1.303 215 Y HN 0.065 nan 8.280 nan 0.000 0.460 216 R N 2.549 122.885 120.500 -0.274 0.000 2.628 216 R HA 0.385 4.726 4.340 0.001 0.000 0.288 216 R C 0.467 176.606 176.300 -0.268 0.000 0.980 216 R CA -0.574 55.328 56.100 -0.330 0.000 0.891 216 R CB 2.160 32.338 30.300 -0.203 0.000 1.188 216 R HN 1.104 nan 8.270 nan 0.000 0.450 217 I N -1.402 118.998 120.570 -0.282 0.000 2.761 217 I HA -0.024 4.147 4.170 0.001 0.000 0.261 217 I C 0.931 177.075 176.117 0.045 0.000 1.198 217 I CA 1.121 62.309 61.300 -0.187 0.000 1.482 217 I CB -0.005 37.885 38.000 -0.183 0.000 1.100 217 I HN 0.383 nan 8.210 nan 0.000 0.445 218 D N 2.536 122.928 120.400 -0.013 0.000 2.363 218 D HA 0.116 4.757 4.640 0.001 0.000 0.214 218 D C 0.705 176.955 176.300 -0.084 0.000 1.093 218 D CA -0.231 53.762 54.000 -0.012 0.000 0.837 218 D CB -0.216 40.580 40.800 -0.007 0.000 0.948 218 D HN 0.645 nan 8.370 nan 0.000 0.507 219 I N -3.482 117.038 120.570 -0.083 0.000 2.822 219 I HA 0.434 4.605 4.170 0.001 0.000 0.312 219 I C -0.021 176.007 176.117 -0.148 0.000 1.011 219 I CA -1.306 59.927 61.300 -0.111 0.000 1.105 219 I CB 1.480 39.427 38.000 -0.088 0.000 1.291 219 I HN -0.372 nan 8.210 nan 0.000 0.474 220 M N 3.176 122.649 119.600 -0.210 0.000 2.246 220 M HA 0.160 4.641 4.480 0.001 0.000 0.350 220 M C -0.083 176.139 176.300 -0.131 0.000 1.406 220 M CA 0.196 55.267 55.300 -0.381 0.000 1.089 220 M CB -0.055 32.165 32.600 -0.633 0.000 1.782 220 M HN 0.553 nan 8.290 nan 0.000 0.457 221 Q N 5.508 125.264 119.800 -0.072 0.000 2.255 221 Q HA 0.098 4.439 4.340 0.001 0.000 0.280 221 Q C -1.431 174.702 176.000 0.223 0.000 1.068 221 Q CA -1.120 54.676 55.803 -0.011 0.000 0.911 221 Q CB 0.224 28.721 28.738 -0.401 0.000 1.157 221 Q HN 0.405 nan 8.270 nan 0.000 0.380 222 P HA 0.058 nan 4.420 nan 0.000 0.231 222 P C 0.030 177.409 177.300 0.132 0.000 1.168 222 P CA 0.884 64.088 63.100 0.173 0.000 0.779 222 P CB 0.665 32.437 31.700 0.121 0.000 0.844 223 I N -1.359 119.255 120.570 0.073 0.000 2.607 223 I HA 0.318 4.489 4.170 0.001 0.000 0.290 223 I C -0.949 175.103 176.117 -0.108 0.000 1.129 223 I CA -1.062 60.222 61.300 -0.027 0.000 1.042 223 I CB 2.179 40.097 38.000 -0.138 0.000 1.242 223 I HN -0.274 nan 8.210 nan 0.000 0.421 224 Y N 4.167 124.405 120.300 -0.104 0.000 2.524 224 Y HA 0.568 5.119 4.550 0.001 0.000 0.344 224 Y C -0.904 174.826 175.900 -0.285 0.000 1.012 224 Y CA -0.786 57.316 58.100 0.003 0.000 1.068 224 Y CB 1.817 40.315 38.460 0.064 0.000 1.249 224 Y HN 0.292 nan 8.280 nan 0.000 0.468 225 Y N 1.971 122.457 120.300 0.310 0.000 2.377 225 Y HA 0.594 5.145 4.550 0.002 0.000 0.339 225 Y C -0.313 175.790 175.900 0.339 0.000 1.011 225 Y CA -0.902 57.352 58.100 0.257 0.000 1.093 225 Y CB 1.516 40.113 38.460 0.227 0.000 1.201 225 Y HN 0.321 nan 8.280 nan 0.000 0.455 226 M N 4.940 124.803 119.600 0.438 0.000 2.227 226 M HA 0.443 4.924 4.480 0.001 0.000 0.335 226 M C -0.953 175.540 176.300 0.322 0.000 1.053 226 M CA -0.416 55.083 55.300 0.331 0.000 0.973 226 M CB 1.312 34.031 32.600 0.198 0.000 1.623 226 M HN 0.462 nan 8.290 nan 0.000 0.434 227 L N 1.204 122.571 121.223 0.240 0.000 2.479 227 L HA 0.398 4.739 4.340 0.001 0.000 0.249 227 L C 1.352 178.250 176.870 0.046 0.000 1.178 227 L CA -0.350 54.529 54.840 0.065 0.000 0.811 227 L CB 0.550 42.516 42.059 -0.154 0.000 1.187 227 L HN 0.730 nan 8.230 nan 0.000 0.480 228 T N -1.044 113.507 114.554 -0.005 0.000 2.852 228 T HA 0.022 4.373 4.350 0.001 0.000 0.256 228 T C 0.179 174.851 174.700 -0.046 0.000 1.038 228 T CA 0.827 62.921 62.100 -0.010 0.000 1.141 228 T CB 0.005 68.868 68.868 -0.009 0.000 0.869 228 T HN 0.564 nan 8.240 nan 0.000 0.439 229 K N -0.042 120.295 120.400 -0.104 0.000 2.532 229 K HA 0.603 4.924 4.320 0.001 0.000 0.265 229 K C 0.219 176.673 176.600 -0.243 0.000 0.948 229 K CA -0.721 55.487 56.287 -0.133 0.000 0.842 229 K CB 1.738 34.180 32.500 -0.097 0.000 1.392 229 K HN -0.284 nan 8.250 nan 0.000 0.436 230 V N 1.010 120.761 119.914 -0.272 0.000 2.469 230 V HA -0.266 3.855 4.120 0.001 0.000 0.251 230 V C 2.254 178.176 176.094 -0.286 0.000 1.064 230 V CA 2.551 64.624 62.300 -0.378 0.000 1.066 230 V CB -0.721 30.950 31.823 -0.254 0.000 0.667 230 V HN 0.990 nan 8.190 nan 0.000 0.461 231 S N -0.601 114.987 115.700 -0.186 0.000 2.547 231 S HA -0.164 4.307 4.470 0.001 0.000 0.235 231 S C 1.364 175.861 174.600 -0.172 0.000 0.980 231 S CA 1.009 59.122 58.200 -0.146 0.000 0.941 231 S CB -0.474 62.670 63.200 -0.094 0.000 0.763 231 S HN 0.580 nan 8.310 nan 0.000 0.532 232 D N 2.126 122.395 120.400 -0.219 0.000 2.263 232 D HA -0.009 4.632 4.640 0.001 0.000 0.208 232 D C 1.645 177.759 176.300 -0.310 0.000 0.971 232 D CA 0.641 54.503 54.000 -0.231 0.000 0.867 232 D CB -0.373 40.291 40.800 -0.227 0.000 0.929 232 D HN 0.441 nan 8.370 nan 0.000 0.492 233 L N 0.735 121.721 121.223 -0.397 0.000 2.265 233 L HA -0.159 4.182 4.340 0.001 0.000 0.215 233 L C 1.745 178.486 176.870 -0.214 0.000 1.117 233 L CA 0.699 55.252 54.840 -0.478 0.000 0.782 233 L CB -0.297 41.350 42.059 -0.687 0.000 0.914 233 L HN -0.108 nan 8.230 nan 0.000 0.441 234 D N 0.195 120.505 120.400 -0.149 0.000 2.149 234 D HA -0.272 4.369 4.640 0.001 0.000 0.194 234 D C 1.976 178.203 176.300 -0.121 0.000 1.001 234 D CA 1.332 55.282 54.000 -0.084 0.000 0.849 234 D CB -0.092 40.663 40.800 -0.075 0.000 0.939 234 D HN 0.433 nan 8.370 nan 0.000 0.449 235 E N 0.027 120.125 120.200 -0.169 0.000 2.085 235 E HA -0.177 4.174 4.350 0.001 0.000 0.194 235 E C 1.882 178.204 176.600 -0.464 0.000 0.994 235 E CA 0.812 57.051 56.400 -0.268 0.000 0.801 235 E CB 0.121 29.712 29.700 -0.183 0.000 0.743 235 E HN 0.134 nan 8.360 nan 0.000 0.453 236 I N 1.001 121.457 120.570 -0.191 0.000 2.353 236 I HA -0.175 3.996 4.170 0.001 0.000 0.248 236 I C 2.599 178.797 176.117 0.134 0.000 1.119 236 I CA 1.018 62.346 61.300 0.046 0.000 1.417 236 I CB -1.470 36.761 38.000 0.384 0.000 1.078 236 I HN 0.185 nan 8.210 nan 0.000 0.421 237 R N 1.841 122.438 120.500 0.161 0.000 2.120 237 R HA -0.165 4.176 4.340 0.001 0.000 0.234 237 R C 1.980 178.321 176.300 0.068 0.000 1.123 237 R CA 1.363 57.565 56.100 0.170 0.000 0.975 237 R CB -0.009 30.393 30.300 0.169 0.000 0.866 237 R HN 0.309 nan 8.270 nan 0.000 0.446 238 K N -0.378 119.987 120.400 -0.060 0.000 2.365 238 K HA 0.002 4.323 4.320 0.001 0.000 0.199 238 K C 0.240 176.845 176.600 0.007 0.000 1.045 238 K CA 0.193 56.442 56.287 -0.062 0.000 0.962 238 K CB -0.006 32.421 32.500 -0.121 0.000 0.759 238 K HN 0.070 nan 8.250 nan 0.000 0.469 239 F N 2.552 122.557 119.950 0.092 0.000 2.553 239 F HA -0.055 4.473 4.527 0.001 0.000 0.356 239 F C 1.222 177.059 175.800 0.062 0.000 1.142 239 F CA -0.523 57.524 58.000 0.078 0.000 1.322 239 F CB 0.469 39.527 39.000 0.097 0.000 1.126 239 F HN -0.034 nan 8.300 nan 0.000 0.599 240 E N 1.491 121.852 120.200 0.268 0.000 2.392 240 E HA 0.038 4.389 4.350 0.001 0.000 0.259 240 E C 1.133 177.803 176.600 0.117 0.000 1.108 240 E CA -0.177 56.310 56.400 0.145 0.000 0.916 240 E CB 0.758 30.513 29.700 0.093 0.000 0.989 240 E HN 0.381 nan 8.360 nan 0.000 0.432 241 V N 1.699 121.653 119.914 0.066 0.000 2.332 241 V HA -0.272 3.849 4.120 0.001 0.000 0.248 241 V C 1.440 177.533 176.094 -0.002 0.000 1.055 241 V CA 1.990 64.307 62.300 0.028 0.000 1.038 241 V CB -0.428 31.394 31.823 -0.003 0.000 0.651 241 V HN 0.516 nan 8.190 nan 0.000 0.450 242 D N 0.137 120.534 120.400 -0.005 0.000 2.149 242 D HA -0.168 4.473 4.640 0.001 0.000 0.198 242 D C 1.897 178.165 176.300 -0.053 0.000 0.990 242 D CA 1.457 55.441 54.000 -0.028 0.000 0.839 242 D CB -0.358 40.431 40.800 -0.018 0.000 0.948 242 D HN 0.458 nan 8.370 nan 0.000 0.460 243 D N 0.507 120.876 120.400 -0.051 0.000 2.097 243 D HA -0.109 4.532 4.640 0.001 0.000 0.195 243 D C 2.251 178.407 176.300 -0.241 0.000 0.989 243 D CA 0.345 54.250 54.000 -0.158 0.000 0.827 243 D CB -0.130 40.559 40.800 -0.185 0.000 0.966 243 D HN 0.185 nan 8.370 nan 0.000 0.456 244 I N 0.986 121.472 120.570 -0.140 0.000 2.208 244 I HA -0.215 3.956 4.170 0.001 0.000 0.245 244 I C 2.209 178.274 176.117 -0.087 0.000 1.097 244 I CA 0.996 62.244 61.300 -0.087 0.000 1.363 244 I CB -0.715 37.317 38.000 0.053 0.000 1.051 244 I HN 0.053 nan 8.210 nan 0.000 0.413 245 M N 0.024 119.574 119.600 -0.083 0.000 2.254 245 M HA -0.114 4.367 4.480 0.001 0.000 0.265 245 M C 2.089 178.314 176.300 -0.127 0.000 1.066 245 M CA 1.154 56.394 55.300 -0.099 0.000 1.123 245 M CB -1.211 31.339 32.600 -0.082 0.000 1.388 245 M HN 0.283 nan 8.290 nan 0.000 0.425 246 E N 0.337 120.462 120.200 -0.124 0.000 2.077 246 E HA -0.159 4.192 4.350 0.001 0.000 0.193 246 E C 2.157 178.670 176.600 -0.146 0.000 0.989 246 E CA 1.013 57.337 56.400 -0.127 0.000 0.800 246 E CB -0.172 29.455 29.700 -0.121 0.000 0.746 246 E HN 0.431 nan 8.360 nan 0.000 0.452 247 L N 0.354 121.478 121.223 -0.165 0.000 2.093 247 L HA -0.177 4.164 4.340 0.001 0.000 0.208 247 L C 2.447 179.221 176.870 -0.160 0.000 1.085 247 L CA 0.613 55.365 54.840 -0.148 0.000 0.755 247 L CB -0.307 41.663 42.059 -0.148 0.000 0.904 247 L HN 0.053 nan 8.230 nan 0.000 0.435 248 V N 0.092 119.882 119.914 -0.208 0.000 2.295 248 V HA -0.320 3.801 4.120 0.001 0.000 0.246 248 V C 2.770 178.586 176.094 -0.464 0.000 1.049 248 V CA 1.896 63.940 62.300 -0.427 0.000 1.024 248 V CB -0.936 30.628 31.823 -0.432 0.000 0.648 248 V HN 0.496 nan 8.190 nan 0.000 0.447 249 A N -0.899 121.748 122.820 -0.289 0.000 1.940 249 A HA -0.338 3.983 4.320 0.001 0.000 0.219 249 A C 2.263 179.748 177.584 -0.164 0.000 1.176 249 A CA 2.316 54.226 52.037 -0.212 0.000 0.631 249 A CB -0.578 18.336 19.000 -0.143 0.000 0.814 249 A HN 0.632 nan 8.150 nan 0.000 0.446 250 Q N -0.646 119.067 119.800 -0.144 0.000 2.050 250 Q HA -0.119 4.222 4.340 0.001 0.000 0.202 250 Q C 2.250 178.195 176.000 -0.093 0.000 0.980 250 Q CA 1.546 57.288 55.803 -0.101 0.000 0.840 250 Q CB -0.369 28.316 28.738 -0.088 0.000 0.898 250 Q HN 0.603 nan 8.270 nan 0.000 0.424 251 A N 1.022 123.775 122.820 -0.112 0.000 1.892 251 A HA -0.272 4.049 4.320 0.001 0.000 0.218 251 A C 1.827 179.401 177.584 -0.016 0.000 1.188 251 A CA 1.913 53.922 52.037 -0.046 0.000 0.631 251 A CB -0.677 18.334 19.000 0.019 0.000 0.822 251 A HN 0.557 nan 8.150 nan 0.000 0.447 252 E N -0.599 119.534 120.200 -0.110 0.000 2.077 252 E HA -0.099 4.252 4.350 0.001 0.000 0.193 252 E C 2.351 178.940 176.600 -0.019 0.000 0.989 252 E CA 0.840 57.220 56.400 -0.033 0.000 0.800 252 E CB -0.284 29.348 29.700 -0.114 0.000 0.746 252 E HN 0.631 nan 8.360 nan 0.000 0.452 253 A N 1.018 123.809 122.820 -0.048 0.000 1.940 253 A HA -0.168 4.153 4.320 0.001 0.000 0.219 253 A C 2.121 179.692 177.584 -0.022 0.000 1.176 253 A CA 1.147 53.164 52.037 -0.034 0.000 0.631 253 A CB -0.507 18.467 19.000 -0.043 0.000 0.814 253 A HN 0.151 nan 8.150 nan 0.000 0.446 254 L N -1.435 119.773 121.223 -0.026 0.000 2.341 254 L HA 0.228 4.569 4.340 0.001 0.000 0.214 254 L C 1.359 178.218 176.870 -0.017 0.000 1.115 254 L CA 0.413 55.236 54.840 -0.028 0.000 0.820 254 L CB -0.761 41.267 42.059 -0.052 0.000 0.944 254 L HN 0.650 nan 8.230 nan 0.000 0.452 255 G N 0.292 109.097 108.800 0.009 0.000 2.787 255 G HA2 -0.235 3.726 3.960 0.001 0.000 0.685 255 G HA3 -0.235 3.726 3.960 0.001 0.000 0.685 255 G C -0.456 174.461 174.900 0.029 0.000 1.437 255 G CA -0.851 44.270 45.100 0.036 0.000 0.872 255 G HN 0.034 nan 8.290 nan 0.000 0.566 256 L N 1.759 123.018 121.223 0.060 0.000 2.483 256 L HA 0.159 4.500 4.340 0.001 0.000 0.276 256 L C 1.539 178.438 176.870 0.048 0.000 1.213 256 L CA -0.747 54.128 54.840 0.059 0.000 0.843 256 L CB 0.299 42.396 42.059 0.064 0.000 1.107 256 L HN 0.582 nan 8.230 nan 0.000 0.487 257 H N 1.899 121.009 119.070 0.067 0.000 2.998 257 H HA -0.049 4.508 4.556 0.002 0.000 0.353 257 H C 0.037 175.394 175.328 0.048 0.000 1.099 257 H CA 0.268 56.350 56.048 0.057 0.000 1.393 257 H CB 0.475 30.276 29.762 0.065 0.000 1.343 257 H HN 0.533 nan 8.280 nan 0.000 0.609 258 E N 0.841 121.159 120.200 0.197 0.000 2.414 258 E HA 0.228 4.579 4.350 0.001 0.000 0.263 258 E C -0.460 176.203 176.600 0.104 0.000 1.000 258 E CA -0.587 55.882 56.400 0.115 0.000 0.914 258 E CB 0.527 30.282 29.700 0.092 0.000 0.948 258 E HN 0.637 nan 8.360 nan 0.000 0.444 259 A N 5.197 128.061 122.820 0.073 0.000 2.498 259 A HA 0.082 4.403 4.320 0.001 0.000 0.239 259 A C 0.011 177.633 177.584 0.062 0.000 1.068 259 A CA -0.234 51.837 52.037 0.057 0.000 0.766 259 A CB 0.395 19.405 19.000 0.016 0.000 1.003 259 A HN 0.562 nan 8.150 nan 0.000 0.497 260 K N 1.353 121.791 120.400 0.063 0.000 2.319 260 K HA 0.040 4.361 4.320 0.001 0.000 0.265 260 K C 0.760 177.426 176.600 0.110 0.000 1.000 260 K CA -0.148 56.193 56.287 0.090 0.000 0.943 260 K CB 0.170 32.721 32.500 0.084 0.000 0.950 260 K HN 0.694 nan 8.250 nan 0.000 0.485 261 F N 4.029 123.985 119.950 0.010 0.000 2.115 261 F HA -0.159 4.367 4.527 -0.000 0.000 0.300 261 F C -0.903 174.898 175.800 0.002 0.000 1.092 261 F CA 1.536 59.539 58.000 0.005 0.000 1.245 261 F CB -0.929 38.075 39.000 0.006 0.000 0.995 261 F HN 0.504 nan 8.300 nan 0.000 0.481 262 P HA -0.146 nan 4.420 nan 0.000 0.218 262 P C 2.036 179.241 177.300 -0.159 0.000 1.148 262 P CA 1.558 64.594 63.100 -0.107 0.000 0.822 262 P CB -0.054 31.662 31.700 0.027 0.000 0.784 263 V N 0.160 120.014 119.914 -0.101 0.000 2.427 263 V HA -0.218 3.903 4.120 0.001 0.000 0.248 263 V C 2.196 178.192 176.094 -0.162 0.000 1.051 263 V CA 1.688 63.923 62.300 -0.108 0.000 1.048 263 V CB -0.964 30.833 31.823 -0.043 0.000 0.666 263 V HN 0.167 nan 8.190 nan 0.000 0.456 264 K N 0.305 120.589 120.400 -0.194 0.000 2.097 264 K HA -0.237 4.084 4.320 0.001 0.000 0.206 264 K C 2.234 178.661 176.600 -0.288 0.000 1.049 264 K CA 1.629 57.785 56.287 -0.218 0.000 0.933 264 K CB -0.186 32.194 32.500 -0.200 0.000 0.717 264 K HN 0.360 nan 8.250 nan 0.000 0.442 265 K N 1.027 121.170 120.400 -0.429 0.000 2.228 265 K HA 0.022 4.343 4.320 0.001 0.000 0.202 265 K C 0.441 176.904 176.600 -0.228 0.000 1.051 265 K CA 0.296 56.353 56.287 -0.382 0.000 0.960 265 K CB 0.123 32.299 32.500 -0.540 0.000 0.743 265 K HN 0.085 nan 8.250 nan 0.000 0.458 266 A N 1.074 123.773 122.820 -0.200 0.000 2.425 266 A HA 0.203 4.524 4.320 0.001 0.000 0.242 266 A C 0.054 177.554 177.584 -0.141 0.000 1.077 266 A CA -0.195 51.751 52.037 -0.152 0.000 0.781 266 A CB 0.493 19.407 19.000 -0.144 0.000 1.020 266 A HN 0.354 nan 8.150 nan 0.000 0.494 1001 E N 1.877 121.900 120.200 -0.295 0.000 2.256 1001 E HA 0.431 4.781 4.350 0.001 0.000 0.268 1001 E C -1.249 175.108 176.600 -0.404 0.000 0.877 1001 E CA -0.756 55.500 56.400 -0.240 0.000 0.757 1001 E CB 1.787 31.416 29.700 -0.119 0.000 1.183 1001 E HN 0.630 nan 8.360 nan 0.000 0.418 1002 H N 2.203 121.108 119.070 -0.274 0.000 2.690 1002 H HA 0.150 4.707 4.556 0.002 0.000 0.314 1002 H C -0.534 174.567 175.328 -0.380 0.000 1.069 1002 H CA -0.219 55.606 56.048 -0.372 0.000 1.436 1002 H CB 0.502 30.072 29.762 -0.320 0.000 1.462 1002 H HN 0.355 nan 8.280 nan 0.000 0.511 1003 H N 4.126 123.097 119.070 -0.164 0.000 2.705 1003 H HA 0.054 4.611 4.556 0.001 0.000 0.291 1003 H C 0.667 175.934 175.328 -0.101 0.000 1.085 1003 H CA -0.298 55.671 56.048 -0.132 0.000 1.357 1003 H CB 0.408 30.146 29.762 -0.039 0.000 1.419 1003 H HN 0.816 nan 8.280 nan 0.000 0.462 1004 H N 1.818 120.956 119.070 0.112 0.000 2.502 1004 H HA 0.040 4.597 4.556 0.002 0.000 0.283 1004 H C 0.281 175.456 175.328 -0.256 0.000 1.015 1004 H CA 0.704 56.672 56.048 -0.134 0.000 1.298 1004 H CB 0.697 30.256 29.762 -0.338 0.000 1.411 1004 H HN 0.576 nan 8.280 nan 0.000 0.556 1005 H N -0.665 118.575 119.070 0.284 0.000 2.797 1005 H HA 0.193 4.750 4.556 0.001 0.000 0.372 1005 H C -0.581 174.472 175.328 -0.458 0.000 1.168 1005 H CA -0.789 55.244 56.048 -0.024 0.000 1.163 1005 H CB 1.563 31.321 29.762 -0.007 0.000 1.778 1005 H HN 0.221 nan 8.280 nan 0.000 0.551 1006 H N 1.406 119.863 119.070 -1.020 0.000 2.629 1006 H HA 0.055 4.612 4.556 0.002 0.000 0.357 1006 H C 0.516 175.275 175.328 -0.949 0.000 1.121 1006 H CA -0.214 54.918 56.048 -1.526 0.000 1.406 1006 H CB 0.461 28.851 29.762 -2.286 0.000 1.456 1006 H HN 0.460 nan 8.280 nan 0.000 0.579 1007 H N 0.000 118.673 119.070 -0.662 0.000 2.539 1007 H HA 0.000 4.557 4.556 0.001 0.000 0.296 1007 H CA 0.000 55.973 56.048 -0.125 0.000 1.023 1007 H CB 0.000 29.870 29.762 0.181 0.000 1.292 1007 H HN 0.000 nan 8.280 nan 0.000 0.496