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 1i7o_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKGTIFAVAL NHRSQLDAWQ EAFQQSPYKA PPKTAVWFIK PRNTVIGCGE DATA SEQUENCE PIPFPQGEKV LSGATVALIV GKTATKVREE DAAEYIAGYA LANDVSLPEE DATA SEQUENCE SFYRPAIKAK CRDGFCPIGE TVALSNVDNL TIYTEINGRP ADHWNTADLQ DATA SEQUENCE RNAAQLLSAL SEFATLNPGD AILLGTPQAR VEIQPGDRVR VLAEGFPPLE DATA SEQUENCE NPVVDEREVT TRKSFPTLPH PHGTLFALGL NYADHXXXXX XXXPEEPLVF DATA SEQUENCE LKAPNTLTGD NQTSVRPNNI EYMHYEAELV VVIGKQARNV SEADAMDYVA DATA SEQUENCE GYTVCNDYAI RDYLENYYRP NLRVKSRDGL TPMLSTIVPK EAIPDPHNLT DATA SEQUENCE LRTFVNGELR QQGTTADLIF SVPFLIAYLS EFMTLNPGDM IATGTPKGLS DATA SEQUENCE DVVPGDEVVV EVEGVGRLVN RIVSEETAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1 M CB 0.000 32.627 32.600 0.044 0.000 1.302 2 K N -0.293 120.141 120.400 0.057 0.000 2.487 2 K HA 0.387 4.707 4.320 0.000 0.000 0.192 2 K C 0.635 177.255 176.600 0.035 0.000 1.027 2 K CA 0.507 56.833 56.287 0.064 0.000 1.054 2 K CB 0.162 32.707 32.500 0.074 0.000 0.824 2 K HN 0.704 nan 8.250 nan 0.000 0.510 3 G N 0.952 109.764 108.800 0.020 0.000 2.543 3 G HA2 0.171 4.131 3.960 0.000 0.000 0.290 3 G HA3 0.171 4.131 3.960 0.000 0.000 0.290 3 G C -0.841 174.029 174.900 -0.051 0.000 1.310 3 G CA -0.594 44.507 45.100 0.001 0.000 1.025 3 G HN 0.056 nan 8.290 nan 0.000 0.502 4 T N 1.168 115.665 114.554 -0.095 0.000 2.870 4 T HA 0.272 4.622 4.350 0.000 0.000 0.300 4 T C 0.148 174.698 174.700 -0.249 0.000 0.989 4 T CA 0.140 62.082 62.100 -0.262 0.000 1.139 4 T CB 0.539 69.145 68.868 -0.436 0.000 0.920 4 T HN 0.130 nan 8.240 nan 0.000 0.537 5 I N 4.952 125.352 120.570 -0.283 0.000 2.307 5 I HA 0.351 4.521 4.170 0.000 0.000 0.287 5 I C -0.117 175.855 176.117 -0.242 0.000 1.054 5 I CA -0.827 60.383 61.300 -0.151 0.000 1.218 5 I CB -0.527 37.437 38.000 -0.060 0.000 1.398 5 I HN 0.505 nan 8.210 nan 0.000 0.475 6 F N 3.914 123.810 119.950 -0.090 0.000 2.411 6 F HA 0.797 5.324 4.527 0.000 0.000 0.324 6 F C 0.686 176.402 175.800 -0.140 0.000 1.086 6 F CA -0.445 57.488 58.000 -0.111 0.000 1.028 6 F CB 1.428 40.336 39.000 -0.153 0.000 1.284 6 F HN 0.504 nan 8.300 nan 0.000 0.501 7 A N 0.392 123.208 122.820 -0.008 0.000 2.612 7 A HA 0.650 4.970 4.320 0.000 0.000 0.293 7 A C -2.000 175.519 177.584 -0.109 0.000 1.075 7 A CA -0.695 51.163 52.037 -0.298 0.000 0.680 7 A CB 1.484 19.788 19.000 -1.161 0.000 1.279 7 A HN 0.601 nan 8.150 nan 0.000 0.411 8 V N 0.893 120.808 119.914 0.002 0.000 2.513 8 V HA 0.805 4.925 4.120 0.000 0.000 0.299 8 V C 0.304 176.515 176.094 0.195 0.000 1.035 8 V CA 0.256 62.560 62.300 0.007 0.000 0.889 8 V CB 1.327 33.041 31.823 -0.181 0.000 0.988 8 V HN 1.880 nan 8.190 nan 0.000 0.440 9 A N 5.117 128.063 122.820 0.211 0.000 2.311 9 A HA 0.816 5.136 4.320 0.000 0.000 0.334 9 A C 0.105 177.564 177.584 -0.207 0.000 1.139 9 A CA -0.764 51.380 52.037 0.177 0.000 0.830 9 A CB 0.822 19.977 19.000 0.258 0.000 1.234 9 A HN 1.474 nan 8.150 nan 0.000 0.483 10 L N 0.111 121.117 121.223 -0.362 0.000 3.762 10 L HA -0.217 4.123 4.340 0.000 0.000 0.460 10 L C 0.607 177.314 176.870 -0.272 0.000 1.255 10 L CA 0.615 55.191 54.840 -0.441 0.000 0.783 10 L CB -1.412 40.257 42.059 -0.650 0.000 1.600 10 L HN 0.861 nan 8.230 nan 0.000 0.862 11 N N -0.976 117.627 118.700 -0.163 0.000 2.171 11 N HA 0.068 4.808 4.740 0.000 0.000 0.212 11 N C 0.011 175.489 175.510 -0.053 0.000 1.184 11 N CA -0.103 52.877 53.050 -0.115 0.000 0.888 11 N CB 0.395 38.836 38.487 -0.076 0.000 1.038 11 N HN 0.593 nan 8.380 nan 0.000 0.517 12 H N -0.329 118.646 119.070 -0.158 0.000 2.511 12 H HA 0.382 4.938 4.556 0.000 0.000 0.328 12 H C 1.065 176.329 175.328 -0.107 0.000 1.044 12 H CA -0.570 55.393 56.048 -0.141 0.000 1.212 12 H CB 1.078 30.686 29.762 -0.256 0.000 1.428 12 H HN -0.158 nan 8.280 nan 0.000 0.483 13 R N 1.937 122.258 120.500 -0.300 0.000 2.200 13 R HA -0.151 4.189 4.340 0.000 0.000 0.234 13 R C 1.875 178.150 176.300 -0.043 0.000 1.127 13 R CA 1.681 57.689 56.100 -0.153 0.000 0.989 13 R CB 0.036 30.242 30.300 -0.156 0.000 0.869 13 R HN 0.735 nan 8.270 nan 0.000 0.459 14 S N -0.817 114.937 115.700 0.089 0.000 2.402 14 S HA -0.209 4.261 4.470 0.000 0.000 0.229 14 S C 1.941 176.603 174.600 0.102 0.000 1.021 14 S CA 1.082 59.372 58.200 0.149 0.000 0.974 14 S CB -0.088 63.267 63.200 0.257 0.000 0.800 14 S HN 0.477 nan 8.310 nan 0.000 0.484 15 Q N 0.474 120.341 119.800 0.110 0.000 2.163 15 Q HA 0.197 4.537 4.340 0.000 0.000 0.198 15 Q C 2.098 178.139 176.000 0.068 0.000 0.954 15 Q CA 0.654 56.515 55.803 0.097 0.000 0.851 15 Q CB -0.203 28.539 28.738 0.006 0.000 0.928 15 Q HN 0.591 nan 8.270 nan 0.000 0.459 16 L N 0.894 122.111 121.223 -0.011 0.000 1.994 16 L HA -0.237 4.103 4.340 0.000 0.000 0.208 16 L C 1.949 178.804 176.870 -0.026 0.000 1.071 16 L CA 1.439 56.263 54.840 -0.027 0.000 0.745 16 L CB -0.435 41.595 42.059 -0.048 0.000 0.892 16 L HN 0.227 nan 8.230 nan 0.000 0.431 17 D N 0.172 120.559 120.400 -0.022 0.000 2.116 17 D HA -0.211 4.429 4.640 0.000 0.000 0.193 17 D C 2.158 178.419 176.300 -0.064 0.000 0.998 17 D CA 1.686 55.665 54.000 -0.036 0.000 0.836 17 D CB -0.171 40.614 40.800 -0.026 0.000 0.951 17 D HN 0.367 nan 8.370 nan 0.000 0.449 18 A N -0.819 121.972 122.820 -0.049 0.000 2.119 18 A HA -0.076 4.245 4.320 0.000 0.000 0.217 18 A C 1.422 178.825 177.584 -0.303 0.000 1.153 18 A CA 0.520 52.478 52.037 -0.131 0.000 0.692 18 A CB -0.643 18.306 19.000 -0.085 0.000 0.799 18 A HN 0.266 nan 8.150 nan 0.000 0.458 19 W N -0.536 120.516 121.300 -0.414 0.000 3.127 19 W HA 0.208 4.868 4.660 0.000 0.000 0.344 19 W C 2.037 178.031 176.519 -0.874 0.000 1.151 19 W CA 0.178 57.047 57.345 -0.794 0.000 1.765 19 W CB 0.211 28.875 29.460 -1.328 0.000 1.085 19 W HN 0.509 nan 8.180 nan 0.000 0.596 20 Q N 0.918 120.551 119.800 -0.278 0.000 2.096 20 Q HA -0.267 4.074 4.340 0.000 0.000 0.204 20 Q C 1.579 177.536 176.000 -0.072 0.000 0.982 20 Q CA 2.071 57.802 55.803 -0.120 0.000 0.850 20 Q CB 0.111 28.817 28.738 -0.054 0.000 0.901 20 Q HN 0.229 nan 8.270 nan 0.000 0.422 21 E N 0.118 120.247 120.200 -0.117 0.000 2.028 21 E HA -0.121 4.229 4.350 0.000 0.000 0.191 21 E C 1.849 178.440 176.600 -0.016 0.000 0.988 21 E CA 1.451 57.813 56.400 -0.063 0.000 0.799 21 E CB -0.278 29.366 29.700 -0.094 0.000 0.755 21 E HN 0.497 nan 8.360 nan 0.000 0.447 22 A N 0.127 122.896 122.820 -0.084 0.000 1.978 22 A HA -0.162 4.158 4.320 0.000 0.000 0.220 22 A C 1.622 179.418 177.584 0.353 0.000 1.170 22 A CA 1.109 53.194 52.037 0.080 0.000 0.636 22 A CB -0.721 18.279 19.000 -0.000 0.000 0.810 22 A HN 0.290 nan 8.150 nan 0.000 0.448 23 F N -0.012 120.027 119.950 0.148 0.000 2.722 23 F HA -0.000 4.527 4.527 0.000 0.000 0.298 23 F C 2.072 177.985 175.800 0.189 0.000 1.175 23 F CA 0.528 58.630 58.000 0.170 0.000 1.462 23 F CB -0.305 38.769 39.000 0.124 0.000 1.111 23 F HN 0.316 nan 8.300 nan 0.000 0.592 24 Q N -0.661 119.326 119.800 0.310 0.000 2.352 24 Q HA 0.095 4.435 4.340 0.000 0.000 0.212 24 Q C 0.818 176.916 176.000 0.164 0.000 0.888 24 Q CA 0.356 56.276 55.803 0.196 0.000 0.934 24 Q CB 0.537 29.349 28.738 0.123 0.000 1.093 24 Q HN 0.341 nan 8.270 nan 0.000 0.523 25 Q N -0.320 119.600 119.800 0.201 0.000 2.427 25 Q HA 0.365 4.705 4.340 0.000 0.000 0.232 25 Q C -0.240 175.838 176.000 0.130 0.000 1.018 25 Q CA -0.572 55.313 55.803 0.138 0.000 0.965 25 Q CB 0.671 29.477 28.738 0.112 0.000 1.232 25 Q HN -0.126 nan 8.270 nan 0.000 0.510 26 S N 2.108 117.825 115.700 0.028 0.000 2.572 26 S HA 0.167 4.637 4.470 0.000 0.000 0.279 26 S C -1.605 172.904 174.600 -0.152 0.000 1.341 26 S CA -0.736 57.406 58.200 -0.096 0.000 1.043 26 S CB 0.297 63.431 63.200 -0.111 0.000 0.887 26 S HN 0.379 nan 8.310 nan 0.000 0.516 27 P HA 0.165 nan 4.420 nan 0.000 0.268 27 P C 0.058 176.946 177.300 -0.687 0.000 1.329 27 P CA 0.211 62.901 63.100 -0.684 0.000 0.899 27 P CB 0.038 31.032 31.700 -1.177 0.000 1.378 28 Y N 1.386 121.582 120.300 -0.173 0.000 2.206 28 Y HA -0.079 4.471 4.550 0.000 0.000 0.292 28 Y C 2.515 178.364 175.900 -0.085 0.000 1.123 28 Y CA 1.413 59.398 58.100 -0.192 0.000 1.142 28 Y CB -0.390 38.043 38.460 -0.044 0.000 1.006 28 Y HN -0.081 nan 8.280 nan 0.000 0.518 29 K N -0.775 119.707 120.400 0.137 0.000 6.796 29 K HA -0.298 4.022 4.320 0.000 0.000 0.469 29 K C -0.127 176.558 176.600 0.142 0.000 0.368 29 K CA 1.112 57.457 56.287 0.096 0.000 1.945 29 K CB -1.729 30.788 32.500 0.027 0.000 0.693 29 K HN 0.335 nan 8.250 nan 0.000 0.773 30 A N 0.789 123.708 122.820 0.165 0.000 2.498 30 A HA 0.723 5.043 4.320 0.000 0.000 0.298 30 A C -2.863 174.856 177.584 0.225 0.000 1.075 30 A CA -1.281 50.858 52.037 0.169 0.000 0.714 30 A CB 1.754 20.820 19.000 0.110 0.000 1.299 30 A HN 0.115 nan 8.150 nan 0.000 0.407 31 P HA 0.289 nan 4.420 nan 0.000 0.271 31 P C -2.589 174.616 177.300 -0.159 0.000 1.244 31 P CA -0.778 62.333 63.100 0.018 0.000 0.793 31 P CB -0.407 31.330 31.700 0.061 0.000 0.984 32 P HA 0.101 nan 4.420 nan 0.000 0.271 32 P C 0.052 177.180 177.300 -0.286 0.000 1.226 32 P CA 0.299 63.003 63.100 -0.661 0.000 0.765 32 P CB 0.319 31.405 31.700 -1.024 0.000 0.835 33 K N 0.236 120.543 120.400 -0.156 0.000 2.379 33 K HA 0.126 4.446 4.320 0.000 0.000 0.194 33 K C 0.903 177.439 176.600 -0.107 0.000 1.031 33 K CA 0.460 56.689 56.287 -0.097 0.000 1.037 33 K CB 0.363 32.840 32.500 -0.039 0.000 0.824 33 K HN 0.410 nan 8.250 nan 0.000 0.516 34 T N -0.687 113.782 114.554 -0.142 0.000 2.787 34 T HA 0.555 4.905 4.350 0.000 0.000 0.297 34 T C -1.571 173.007 174.700 -0.203 0.000 1.221 34 T CA -0.778 61.252 62.100 -0.117 0.000 1.006 34 T CB 1.386 70.214 68.868 -0.067 0.000 1.328 34 T HN 0.089 nan 8.240 nan 0.000 0.509 35 A N 1.278 123.967 122.820 -0.218 0.000 2.445 35 A HA 0.554 4.874 4.320 0.000 0.000 0.242 35 A C -0.116 177.103 177.584 -0.608 0.000 1.075 35 A CA -0.210 51.510 52.037 -0.529 0.000 0.777 35 A CB -0.026 18.464 19.000 -0.850 0.000 1.013 35 A HN 0.706 nan 8.150 nan 0.000 0.493 36 V N 2.503 122.045 119.914 -0.619 0.000 2.333 36 V HA 0.257 4.377 4.120 0.000 0.000 0.274 36 V C -0.651 175.301 176.094 -0.238 0.000 1.028 36 V CA -0.111 61.991 62.300 -0.330 0.000 0.851 36 V CB -0.071 31.554 31.823 -0.331 0.000 1.000 36 V HN 0.841 nan 8.190 nan 0.000 0.456 37 W N 5.610 127.085 121.300 0.292 0.000 2.570 37 W HA 0.754 5.414 4.660 0.000 0.000 0.337 37 W C -0.194 176.646 176.519 0.535 0.000 1.067 37 W CA -0.706 56.839 57.345 0.333 0.000 1.229 37 W CB 1.459 31.090 29.460 0.285 0.000 1.355 37 W HN 0.585 nan 8.180 nan 0.000 0.555 38 F N 0.075 120.361 119.950 0.560 0.000 2.691 38 F HA 0.884 5.411 4.527 0.000 0.000 0.334 38 F C -1.222 174.746 175.800 0.280 0.000 1.107 38 F CA -2.250 55.968 58.000 0.362 0.000 0.991 38 F CB 0.908 40.042 39.000 0.224 0.000 1.400 38 F HN 0.130 nan 8.300 nan 0.000 0.503 39 I N 1.687 122.421 120.570 0.273 0.000 2.545 39 I HA 0.349 4.519 4.170 0.000 0.000 0.292 39 I C -0.910 175.266 176.117 0.099 0.000 1.040 39 I CA -1.091 60.221 61.300 0.020 0.000 1.068 39 I CB 2.194 40.142 38.000 -0.087 0.000 1.251 39 I HN 0.409 nan 8.210 nan 0.000 0.424 40 K N 6.914 127.316 120.400 0.004 0.000 2.347 40 K HA 0.404 4.724 4.320 0.000 0.000 0.262 40 K C -2.475 174.105 176.600 -0.034 0.000 1.052 40 K CA -1.673 54.657 56.287 0.071 0.000 0.946 40 K CB 1.228 33.793 32.500 0.108 0.000 1.220 40 K HN 0.268 nan 8.250 nan 0.000 0.450 41 P HA 0.112 nan 4.420 nan 0.000 0.275 41 P C 0.574 177.808 177.300 -0.110 0.000 1.266 41 P CA -0.357 62.651 63.100 -0.152 0.000 0.793 41 P CB 0.812 32.386 31.700 -0.211 0.000 1.074 42 R N 1.670 122.050 120.500 -0.199 0.000 2.117 42 R HA -0.198 4.142 4.340 0.000 0.000 0.243 42 R C 1.538 177.867 176.300 0.049 0.000 1.143 42 R CA 2.099 58.081 56.100 -0.195 0.000 0.968 42 R CB -1.403 28.528 30.300 -0.614 0.000 0.863 42 R HN 0.443 nan 8.270 nan 0.000 0.444 43 N N 1.506 120.241 118.700 0.058 0.000 2.364 43 N HA -0.166 4.574 4.740 0.000 0.000 0.183 43 N C 1.439 177.035 175.510 0.144 0.000 1.022 43 N CA 1.900 55.058 53.050 0.180 0.000 0.883 43 N CB -0.454 38.096 38.487 0.106 0.000 0.965 43 N HN 0.569 nan 8.380 nan 0.000 0.438 44 T N -2.316 112.306 114.554 0.114 0.000 3.067 44 T HA 0.167 4.517 4.350 0.000 0.000 0.257 44 T C 0.819 175.612 174.700 0.156 0.000 1.105 44 T CA -0.215 61.972 62.100 0.145 0.000 1.104 44 T CB -0.325 68.639 68.868 0.160 0.000 0.925 44 T HN -0.047 nan 8.240 nan 0.000 0.498 45 V N 4.222 124.221 119.914 0.142 0.000 2.432 45 V HA 0.530 4.650 4.120 0.000 0.000 0.271 45 V C 0.267 176.442 176.094 0.134 0.000 1.046 45 V CA -0.892 61.486 62.300 0.130 0.000 0.945 45 V CB 0.075 31.962 31.823 0.107 0.000 0.992 45 V HN 0.602 nan 8.190 nan 0.000 0.471 46 I N 1.900 122.539 120.570 0.114 0.000 3.074 46 I HA 1.006 5.176 4.170 0.000 0.000 0.310 46 I C 0.318 176.485 176.117 0.083 0.000 1.153 46 I CA -0.814 60.544 61.300 0.095 0.000 0.993 46 I CB 2.285 40.341 38.000 0.093 0.000 1.237 46 I HN 0.559 nan 8.210 nan 0.000 0.443 47 G N 0.427 109.269 108.800 0.069 0.000 2.671 47 G HA2 0.459 4.420 3.960 0.000 0.000 0.275 47 G HA3 0.459 4.420 3.960 0.000 0.000 0.275 47 G C -0.682 174.254 174.900 0.060 0.000 1.368 47 G CA -0.615 44.524 45.100 0.064 0.000 1.044 47 G HN 0.976 nan 8.290 nan 0.000 0.543 48 C N -1.051 118.283 119.300 0.057 0.000 2.605 48 C HA 0.579 5.039 4.460 0.000 0.000 0.404 48 C C 1.945 176.963 174.990 0.047 0.000 1.284 48 C CA 1.206 60.256 59.018 0.054 0.000 2.199 48 C CB -0.105 27.668 27.740 0.055 0.000 2.647 48 C HN 2.208 nan 8.230 nan 0.000 0.604 49 G N 3.469 112.296 108.800 0.045 0.000 2.267 49 G HA2 -0.203 3.757 3.960 0.000 0.000 0.257 49 G HA3 -0.203 3.757 3.960 0.000 0.000 0.257 49 G C -0.025 174.900 174.900 0.041 0.000 0.998 49 G CA 0.602 45.725 45.100 0.040 0.000 0.620 49 G HN 0.930 nan 8.290 nan 0.000 0.529 50 E N 2.195 122.423 120.200 0.047 0.000 2.343 50 E HA 0.426 4.776 4.350 0.000 0.000 0.269 50 E C -2.251 174.385 176.600 0.060 0.000 1.047 50 E CA -1.674 54.756 56.400 0.049 0.000 0.874 50 E CB 1.175 30.906 29.700 0.050 0.000 1.033 50 E HN 0.243 nan 8.360 nan 0.000 0.409 51 P HA 0.136 nan 4.420 nan 0.000 0.278 51 P C -0.488 176.875 177.300 0.105 0.000 1.238 51 P CA -0.023 63.124 63.100 0.078 0.000 0.794 51 P CB 0.627 32.371 31.700 0.074 0.000 0.955 52 I N 4.133 124.776 120.570 0.122 0.000 2.291 52 I HA 0.187 4.357 4.170 0.000 0.000 0.292 52 I C -2.077 174.168 176.117 0.213 0.000 1.064 52 I CA -2.361 59.040 61.300 0.168 0.000 1.269 52 I CB 0.771 38.843 38.000 0.121 0.000 1.418 52 I HN 0.072 nan 8.210 nan 0.000 0.485 53 P HA 0.035 nan 4.420 nan 0.000 0.271 53 P C -0.688 176.787 177.300 0.291 0.000 1.226 53 P CA -0.050 63.175 63.100 0.209 0.000 0.765 53 P CB 0.262 32.041 31.700 0.131 0.000 0.835 54 F N 6.889 126.922 119.950 0.139 0.000 2.411 54 F HA 0.394 4.921 4.527 0.000 0.000 0.350 54 F C -2.075 173.794 175.800 0.115 0.000 1.114 54 F CA -2.757 55.336 58.000 0.154 0.000 1.135 54 F CB 0.979 40.036 39.000 0.095 0.000 1.120 54 F HN 0.219 nan 8.300 nan 0.000 0.495 55 P HA 0.071 nan 4.420 nan 0.000 0.287 55 P C -1.092 176.290 177.300 0.137 0.000 1.307 55 P CA -0.367 62.737 63.100 0.008 0.000 0.777 55 P CB 1.150 32.784 31.700 -0.109 0.000 0.883 56 Q N 2.410 122.347 119.800 0.228 0.000 2.395 56 Q HA 0.408 4.748 4.340 0.000 0.000 0.271 56 Q C 1.140 177.233 176.000 0.155 0.000 1.026 56 Q CA 1.752 57.708 55.803 0.255 0.000 0.900 56 Q CB 0.103 28.940 28.738 0.164 0.000 1.266 56 Q HN 0.819 nan 8.270 nan 0.000 0.430 57 G N 1.534 110.437 108.800 0.172 0.000 2.191 57 G HA2 0.125 4.085 3.960 0.000 0.000 0.090 57 G HA3 0.125 4.085 3.960 0.000 0.000 0.090 57 G C -1.177 173.781 174.900 0.096 0.000 1.980 57 G CA 0.045 45.204 45.100 0.098 0.000 1.116 57 G HN 0.673 nan 8.290 nan 0.000 0.313 58 E N -0.080 120.174 120.200 0.090 0.000 7.436 58 E HA 0.098 4.448 4.350 0.000 0.000 0.198 58 E C -0.943 175.706 176.600 0.081 0.000 0.899 58 E CA 0.032 56.461 56.400 0.048 0.000 1.673 58 E CB -0.506 29.197 29.700 0.004 0.000 0.892 58 E HN 0.621 nan 8.360 nan 0.000 0.276 59 K N 2.826 123.251 120.400 0.042 0.000 2.211 59 K HA 0.644 4.965 4.320 0.000 0.000 0.275 59 K C -0.803 175.791 176.600 -0.009 0.000 1.024 59 K CA -0.662 55.666 56.287 0.069 0.000 0.887 59 K CB 0.998 33.531 32.500 0.056 0.000 1.084 59 K HN 0.193 nan 8.250 nan 0.000 0.463 60 V N 6.205 126.116 119.914 -0.004 0.000 2.495 60 V HA 0.417 4.537 4.120 0.000 0.000 0.298 60 V C -0.351 175.723 176.094 -0.033 0.000 1.031 60 V CA -0.926 61.309 62.300 -0.107 0.000 0.871 60 V CB 1.416 33.049 31.823 -0.316 0.000 0.988 60 V HN 0.679 nan 8.190 nan 0.000 0.432 61 L N 3.007 124.178 121.223 -0.086 0.000 2.329 61 L HA 0.585 4.925 4.340 0.000 0.000 0.279 61 L C 0.431 177.244 176.870 -0.095 0.000 1.014 61 L CA -0.312 54.495 54.840 -0.055 0.000 0.814 61 L CB 2.000 44.038 42.059 -0.035 0.000 1.257 61 L HN 0.676 nan 8.230 nan 0.000 0.424 62 S N 0.922 116.593 115.700 -0.048 0.000 2.603 62 S HA 0.560 5.031 4.470 0.000 0.000 0.268 62 S C 0.439 175.030 174.600 -0.016 0.000 1.317 62 S CA 0.020 58.196 58.200 -0.040 0.000 1.012 62 S CB 1.027 64.230 63.200 0.006 0.000 0.926 62 S HN 0.824 nan 8.310 nan 0.000 0.539 63 G N 1.793 110.599 108.800 0.010 0.000 4.849 63 G HA2 0.565 4.525 3.960 0.000 0.000 0.247 63 G HA3 0.565 4.525 3.960 0.000 0.000 0.247 63 G C -0.030 174.943 174.900 0.123 0.000 1.128 63 G CA 0.048 45.177 45.100 0.048 0.000 0.864 63 G HN 1.036 nan 8.290 nan 0.000 0.567 64 A N 0.595 123.508 122.820 0.155 0.000 2.598 64 A HA 0.539 4.860 4.320 0.000 0.000 0.239 64 A C 0.735 178.542 177.584 0.371 0.000 1.032 64 A CA 1.488 53.648 52.037 0.205 0.000 0.760 64 A CB 0.378 19.496 19.000 0.197 0.000 0.946 64 A HN 0.978 nan 8.150 nan 0.000 0.512 65 T N 0.365 115.071 114.554 0.254 0.000 2.653 65 T HA 0.511 4.861 4.350 0.000 0.000 0.306 65 T C -1.271 173.481 174.700 0.087 0.000 1.426 65 T CA 0.316 62.623 62.100 0.345 0.000 1.008 65 T CB 0.710 69.816 68.868 0.397 0.000 1.692 65 T HN 1.853 nan 8.240 nan 0.000 0.483 66 V N 0.604 120.576 119.914 0.097 0.000 2.925 66 V HA 0.956 5.076 4.120 0.000 0.000 0.311 66 V C -1.055 175.133 176.094 0.156 0.000 1.104 66 V CA -0.017 62.294 62.300 0.018 0.000 0.954 66 V CB 1.505 33.262 31.823 -0.111 0.000 1.022 66 V HN 1.377 nan 8.190 nan 0.000 0.427 67 A N 5.195 128.125 122.820 0.182 0.000 2.374 67 A HA 0.871 5.191 4.320 0.000 0.000 0.317 67 A C -0.884 176.823 177.584 0.205 0.000 1.094 67 A CA -0.690 51.461 52.037 0.191 0.000 0.765 67 A CB 1.485 20.562 19.000 0.129 0.000 1.268 67 A HN 1.698 nan 8.150 nan 0.000 0.438 68 L N 0.701 121.987 121.223 0.104 0.000 2.395 68 L HA 0.716 5.056 4.340 0.000 0.000 0.269 68 L C -0.596 176.180 176.870 -0.157 0.000 1.133 68 L CA -0.164 54.538 54.840 -0.231 0.000 0.812 68 L CB 0.154 42.108 42.059 -0.175 0.000 1.125 68 L HN 0.409 nan 8.230 nan 0.000 0.452 69 I N 3.439 123.863 120.570 -0.243 0.000 2.406 69 I HA 0.354 4.524 4.170 0.000 0.000 0.290 69 I C -0.082 175.973 176.117 -0.103 0.000 0.999 69 I CA -0.672 60.565 61.300 -0.104 0.000 1.124 69 I CB 1.655 39.618 38.000 -0.062 0.000 1.289 69 I HN 0.426 nan 8.210 nan 0.000 0.441 70 V N 5.724 125.610 119.914 -0.045 0.000 2.555 70 V HA 0.330 4.450 4.120 0.000 0.000 0.286 70 V C 1.283 177.376 176.094 -0.003 0.000 1.044 70 V CA 0.167 62.456 62.300 -0.019 0.000 1.026 70 V CB 1.169 32.988 31.823 -0.007 0.000 0.981 70 V HN 1.035 nan 8.190 nan 0.000 0.480 71 G N 4.274 113.079 108.800 0.008 0.000 2.762 71 G HA2 0.190 4.150 3.960 0.000 0.000 0.209 71 G HA3 0.190 4.150 3.960 0.000 0.000 0.209 71 G C 0.345 175.253 174.900 0.012 0.000 1.134 71 G CA 0.060 45.159 45.100 -0.001 0.000 0.781 71 G HN 0.713 nan 8.290 nan 0.000 0.528 72 K N -0.244 120.194 120.400 0.063 0.000 2.546 72 K HA 0.454 4.774 4.320 0.000 0.000 0.264 72 K C -1.014 175.695 176.600 0.182 0.000 0.937 72 K CA -0.708 55.633 56.287 0.091 0.000 0.833 72 K CB 0.825 33.338 32.500 0.021 0.000 1.378 72 K HN -0.140 nan 8.250 nan 0.000 0.432 73 T N 1.442 116.063 114.554 0.112 0.000 2.658 73 T HA 0.046 4.396 4.350 0.000 0.000 0.252 73 T C 0.090 174.824 174.700 0.057 0.000 1.021 73 T CA 0.747 62.887 62.100 0.067 0.000 1.169 73 T CB -0.164 68.731 68.868 0.046 0.000 1.015 73 T HN 0.622 nan 8.240 nan 0.000 0.489 74 A N 4.275 127.057 122.820 -0.063 0.000 2.412 74 A HA 0.559 4.879 4.320 0.000 0.000 0.334 74 A C 0.443 177.875 177.584 -0.253 0.000 1.419 74 A CA -0.691 51.201 52.037 -0.242 0.000 0.930 74 A CB 0.520 19.369 19.000 -0.251 0.000 1.149 74 A HN 0.702 nan 8.150 nan 0.000 0.515 75 T N 2.324 116.727 114.554 -0.251 0.000 2.864 75 T HA 0.396 4.746 4.350 0.000 0.000 0.299 75 T C -0.231 174.347 174.700 -0.204 0.000 1.011 75 T CA -0.519 61.466 62.100 -0.192 0.000 0.975 75 T CB 0.593 69.396 68.868 -0.108 0.000 0.962 75 T HN 0.675 nan 8.240 nan 0.000 0.448 76 K N 1.472 121.751 120.400 -0.201 0.000 3.419 76 K HA -0.119 4.201 4.320 0.000 0.000 0.272 76 K C -0.296 176.191 176.600 -0.188 0.000 0.973 76 K CA -0.064 56.127 56.287 -0.158 0.000 0.749 76 K CB -1.438 31.008 32.500 -0.090 0.000 1.403 76 K HN 0.424 nan 8.250 nan 0.000 0.456 77 V N 1.593 121.338 119.914 -0.282 0.000 2.530 77 V HA 0.128 4.248 4.120 0.000 0.000 0.282 77 V C 1.088 177.089 176.094 -0.153 0.000 1.048 77 V CA -0.324 61.781 62.300 -0.325 0.000 0.997 77 V CB 1.097 32.577 31.823 -0.571 0.000 0.987 77 V HN 0.293 nan 8.190 nan 0.000 0.477 78 R N 3.419 123.875 120.500 -0.073 0.000 2.594 78 R HA 0.167 4.507 4.340 0.000 0.000 0.272 78 R C 1.211 177.508 176.300 -0.004 0.000 1.074 78 R CA -0.398 55.688 56.100 -0.023 0.000 1.105 78 R CB 0.887 31.191 30.300 0.007 0.000 1.008 78 R HN 0.770 nan 8.270 nan 0.000 0.472 79 E N 2.571 122.773 120.200 0.003 0.000 2.070 79 E HA -0.288 4.062 4.350 0.000 0.000 0.197 79 E C 1.458 178.082 176.600 0.040 0.000 1.004 79 E CA 1.613 58.025 56.400 0.020 0.000 0.805 79 E CB -0.080 29.632 29.700 0.020 0.000 0.744 79 E HN 0.700 nan 8.360 nan 0.000 0.451 80 E N 1.363 121.586 120.200 0.038 0.000 2.333 80 E HA -0.203 4.147 4.350 0.000 0.000 0.198 80 E C 0.672 177.310 176.600 0.062 0.000 1.007 80 E CA 1.102 57.529 56.400 0.044 0.000 0.845 80 E CB -0.073 29.646 29.700 0.033 0.000 0.766 80 E HN 0.248 nan 8.360 nan 0.000 0.507 81 D N 0.670 121.122 120.400 0.087 0.000 2.369 81 D HA 0.224 4.864 4.640 0.000 0.000 0.211 81 D C 1.561 177.995 176.300 0.223 0.000 1.077 81 D CA 0.628 54.716 54.000 0.146 0.000 0.842 81 D CB 0.535 41.455 40.800 0.201 0.000 0.947 81 D HN 0.257 nan 8.370 nan 0.000 0.509 82 A N 1.540 124.452 122.820 0.155 0.000 1.892 82 A HA -0.209 4.111 4.320 0.000 0.000 0.218 82 A C 2.361 180.057 177.584 0.188 0.000 1.188 82 A CA 2.220 54.355 52.037 0.164 0.000 0.631 82 A CB -0.667 18.390 19.000 0.094 0.000 0.822 82 A HN 0.258 nan 8.150 nan 0.000 0.447 83 A N 0.587 123.483 122.820 0.127 0.000 1.948 83 A HA -0.243 4.077 4.320 0.000 0.000 0.220 83 A C 1.982 179.594 177.584 0.048 0.000 1.177 83 A CA 1.978 54.072 52.037 0.095 0.000 0.636 83 A CB -0.742 18.303 19.000 0.075 0.000 0.815 83 A HN 0.853 nan 8.150 nan 0.000 0.449 84 E N -1.678 118.522 120.200 0.001 0.000 2.268 84 E HA -0.197 4.153 4.350 0.000 0.000 0.195 84 E C 1.153 177.563 176.600 -0.315 0.000 0.995 84 E CA 1.244 57.531 56.400 -0.189 0.000 0.836 84 E CB -0.407 29.117 29.700 -0.294 0.000 0.763 84 E HN 0.773 nan 8.360 nan 0.000 0.491 85 Y N 0.813 121.097 120.300 -0.026 0.000 2.457 85 Y HA 0.334 4.885 4.550 0.000 0.000 0.263 85 Y C 0.697 176.562 175.900 -0.058 0.000 1.164 85 Y CA -0.253 57.822 58.100 -0.041 0.000 1.274 85 Y CB 0.518 38.949 38.460 -0.048 0.000 1.097 85 Y HN -0.046 nan 8.280 nan 0.000 0.523 86 I N 0.417 121.018 120.570 0.051 0.000 2.304 86 I HA 0.236 4.406 4.170 0.000 0.000 0.291 86 I C 0.954 177.030 176.117 -0.068 0.000 1.018 86 I CA -0.411 60.858 61.300 -0.051 0.000 1.260 86 I CB 1.580 39.524 38.000 -0.092 0.000 1.390 86 I HN 0.080 nan 8.210 nan 0.000 0.475 87 A N 5.072 127.843 122.820 -0.081 0.000 2.014 87 A HA 0.431 4.752 4.320 0.000 0.000 0.218 87 A C 1.140 178.692 177.584 -0.053 0.000 1.163 87 A CA 1.182 53.186 52.037 -0.054 0.000 0.652 87 A CB -0.138 18.841 19.000 -0.036 0.000 0.808 87 A HN 0.946 nan 8.150 nan 0.000 0.449 88 G N -3.015 105.700 108.800 -0.141 0.000 2.368 88 G HA2 0.407 4.368 3.960 0.000 0.000 0.269 88 G HA3 0.407 4.368 3.960 0.000 0.000 0.269 88 G C -1.439 173.283 174.900 -0.296 0.000 1.291 88 G CA -0.584 44.481 45.100 -0.058 0.000 0.903 88 G HN 0.235 nan 8.290 nan 0.000 0.483 89 Y N -0.422 119.958 120.300 0.133 0.000 2.581 89 Y HA 0.766 5.316 4.550 0.000 0.000 0.345 89 Y C 0.386 176.486 175.900 0.333 0.000 1.036 89 Y CA -0.155 58.086 58.100 0.235 0.000 1.042 89 Y CB 2.605 41.264 38.460 0.333 0.000 1.289 89 Y HN 1.089 nan 8.280 nan 0.000 0.471 90 A N 2.104 125.171 122.820 0.411 0.000 2.449 90 A HA 0.750 5.070 4.320 0.000 0.000 0.302 90 A C -1.411 176.238 177.584 0.108 0.000 1.048 90 A CA -0.788 51.431 52.037 0.303 0.000 0.708 90 A CB 1.024 20.134 19.000 0.183 0.000 1.274 90 A HN 0.742 nan 8.150 nan 0.000 0.410 91 L N 0.977 122.178 121.223 -0.035 0.000 2.467 91 L HA 0.533 4.873 4.340 0.000 0.000 0.270 91 L C 0.731 177.597 176.870 -0.007 0.000 1.205 91 L CA 0.230 54.971 54.840 -0.164 0.000 0.828 91 L CB 0.858 42.816 42.059 -0.169 0.000 1.101 91 L HN 0.937 nan 8.230 nan 0.000 0.479 92 A N 1.938 124.764 122.820 0.010 0.000 2.588 92 A HA 0.651 4.971 4.320 0.000 0.000 0.290 92 A C -1.454 176.177 177.584 0.078 0.000 1.136 92 A CA -0.613 51.461 52.037 0.062 0.000 0.681 92 A CB 1.802 20.855 19.000 0.087 0.000 1.282 92 A HN 0.597 nan 8.150 nan 0.000 0.421 93 N N 0.809 119.561 118.700 0.087 0.000 2.549 93 N HA 0.282 5.022 4.740 0.000 0.000 0.281 93 N C -1.916 173.649 175.510 0.091 0.000 1.084 93 N CA -0.246 52.853 53.050 0.083 0.000 0.862 93 N CB 1.799 40.317 38.487 0.052 0.000 1.333 93 N HN 0.656 nan 8.380 nan 0.000 0.523 94 D N 3.443 123.916 120.400 0.121 0.000 2.551 94 D HA 0.106 4.746 4.640 0.000 0.000 0.223 94 D C -0.195 176.139 176.300 0.056 0.000 1.144 94 D CA -0.164 53.931 54.000 0.158 0.000 1.025 94 D CB 0.003 40.959 40.800 0.261 0.000 1.085 94 D HN 0.141 nan 8.370 nan 0.000 0.506 95 V N 2.198 122.080 119.914 -0.054 0.000 2.763 95 V HA 0.294 4.414 4.120 0.000 0.000 0.306 95 V C 0.656 176.562 176.094 -0.314 0.000 1.059 95 V CA 0.139 62.236 62.300 -0.338 0.000 1.138 95 V CB 1.033 32.429 31.823 -0.711 0.000 0.940 95 V HN 0.544 nan 8.190 nan 0.000 0.489 96 S N 3.701 119.217 115.700 -0.307 0.000 2.552 96 S HA 0.592 5.062 4.470 0.000 0.000 0.272 96 S C -0.965 173.622 174.600 -0.022 0.000 1.150 96 S CA -0.779 57.399 58.200 -0.036 0.000 0.849 96 S CB 1.074 64.269 63.200 -0.009 0.000 1.113 96 S HN 0.543 nan 8.310 nan 0.000 0.458 97 L N 2.557 123.825 121.223 0.075 0.000 2.475 97 L HA 0.432 4.772 4.340 0.000 0.000 0.253 97 L C -2.048 174.813 176.870 -0.015 0.000 1.198 97 L CA -2.170 52.681 54.840 0.019 0.000 0.814 97 L CB 0.115 42.178 42.059 0.007 0.000 1.134 97 L HN 0.485 nan 8.230 nan 0.000 0.478 98 P HA -0.036 nan 4.420 nan 0.000 0.265 98 P C -1.117 176.167 177.300 -0.026 0.000 1.187 98 P CA 0.291 63.389 63.100 -0.003 0.000 0.766 98 P CB 0.281 31.989 31.700 0.014 0.000 0.820 99 E N 2.387 122.578 120.200 -0.016 0.000 1.924 99 E HA 0.039 4.390 4.350 0.000 0.000 0.261 99 E C 0.397 177.001 176.600 0.007 0.000 1.088 99 E CA 0.053 56.375 56.400 -0.129 0.000 0.909 99 E CB 0.144 29.770 29.700 -0.124 0.000 1.112 99 E HN 0.493 nan 8.360 nan 0.000 0.425 100 E N 0.927 121.132 120.200 0.008 0.000 2.364 100 E HA 0.029 4.379 4.350 0.000 0.000 0.196 100 E C 0.434 177.229 176.600 0.325 0.000 0.990 100 E CA 0.138 56.650 56.400 0.187 0.000 0.886 100 E CB 0.764 30.528 29.700 0.108 0.000 0.866 100 E HN 0.154 nan 8.360 nan 0.000 0.493 101 S N -1.017 114.728 115.700 0.076 0.000 2.541 101 S HA 0.408 4.878 4.470 0.000 0.000 0.271 101 S C -1.163 173.341 174.600 -0.159 0.000 1.133 101 S CA -0.674 57.647 58.200 0.201 0.000 0.876 101 S CB 0.703 64.049 63.200 0.244 0.000 1.105 101 S HN 0.065 nan 8.310 nan 0.000 0.470 102 F N 2.538 122.630 119.950 0.236 0.000 2.724 102 F HA 0.348 4.875 4.527 0.000 0.000 0.310 102 F C 0.956 176.940 175.800 0.307 0.000 1.107 102 F CA -0.369 57.672 58.000 0.068 0.000 1.218 102 F CB 0.202 39.027 39.000 -0.292 0.000 1.042 102 F HN 0.739 nan 8.300 nan 0.000 0.540 103 Y N 0.933 121.438 120.300 0.342 0.000 2.138 103 Y HA 0.187 4.737 4.550 0.000 0.000 0.286 103 Y C 1.242 177.215 175.900 0.122 0.000 1.115 103 Y CA 1.393 59.536 58.100 0.071 0.000 1.105 103 Y CB 0.095 38.448 38.460 -0.178 0.000 1.004 103 Y HN -0.329 nan 8.280 nan 0.000 0.494 104 R N 1.116 121.575 120.500 -0.068 0.000 2.486 104 R HA 0.315 4.655 4.340 0.000 0.000 0.286 104 R C -2.591 173.732 176.300 0.038 0.000 0.999 104 R CA -2.925 53.098 56.100 -0.129 0.000 0.993 104 R CB -0.205 30.050 30.300 -0.075 0.000 1.084 104 R HN 0.088 nan 8.270 nan 0.000 0.487 105 P HA -0.009 nan 4.420 nan 0.000 0.265 105 P C -0.718 176.422 177.300 -0.265 0.000 1.187 105 P CA 0.238 63.211 63.100 -0.212 0.000 0.766 105 P CB 0.515 32.196 31.700 -0.031 0.000 0.820 106 A N 4.133 126.624 122.820 -0.549 0.000 3.094 106 A HA 0.172 4.492 4.320 0.000 0.000 0.288 106 A C 1.257 178.693 177.584 -0.247 0.000 1.519 106 A CA -0.255 51.570 52.037 -0.354 0.000 1.227 106 A CB -1.089 17.675 19.000 -0.394 0.000 1.175 106 A HN 0.376 nan 8.150 nan 0.000 0.568 107 I N 0.538 121.020 120.570 -0.147 0.000 2.162 107 I HA -0.157 4.013 4.170 0.000 0.000 0.238 107 I C 2.141 178.176 176.117 -0.137 0.000 1.076 107 I CA 1.447 62.724 61.300 -0.038 0.000 1.353 107 I CB -1.122 36.947 38.000 0.115 0.000 1.063 107 I HN 0.524 nan 8.210 nan 0.000 0.408 108 K N 1.055 121.190 120.400 -0.441 0.000 2.152 108 K HA -0.120 4.200 4.320 0.000 0.000 0.206 108 K C 2.159 178.563 176.600 -0.328 0.000 1.048 108 K CA 1.504 57.358 56.287 -0.721 0.000 0.933 108 K CB -0.171 31.835 32.500 -0.822 0.000 0.721 108 K HN 0.318 nan 8.250 nan 0.000 0.447 109 A N 1.526 124.224 122.820 -0.205 0.000 1.897 109 A HA -0.122 4.198 4.320 0.000 0.000 0.215 109 A C 1.691 179.304 177.584 0.049 0.000 1.181 109 A CA 1.363 53.346 52.037 -0.088 0.000 0.620 109 A CB 0.021 18.947 19.000 -0.122 0.000 0.821 109 A HN 0.167 nan 8.150 nan 0.000 0.443 110 K N -2.216 118.194 120.400 0.016 0.000 2.402 110 K HA 0.189 4.509 4.320 0.000 0.000 0.203 110 K C 0.285 176.997 176.600 0.185 0.000 1.077 110 K CA 0.161 56.534 56.287 0.144 0.000 1.051 110 K CB 0.583 33.072 32.500 -0.018 0.000 0.907 110 K HN 0.406 nan 8.250 nan 0.000 0.554 111 C N 1.653 121.000 119.300 0.078 0.000 3.000 111 C HA 0.291 4.751 4.460 0.000 0.000 0.286 111 C C 0.700 175.683 174.990 -0.012 0.000 1.343 111 C CA -0.702 58.370 59.018 0.089 0.000 1.742 111 C CB -0.945 26.887 27.740 0.153 0.000 2.200 111 C HN 0.273 nan 8.230 nan 0.000 0.621 112 R N 1.902 122.223 120.500 -0.297 0.000 2.738 112 R HA 0.157 4.497 4.340 0.000 0.000 0.268 112 R C -0.395 175.677 176.300 -0.381 0.000 1.062 112 R CA -0.034 55.729 56.100 -0.562 0.000 1.158 112 R CB 0.346 29.851 30.300 -1.324 0.000 1.046 112 R HN 0.312 nan 8.270 nan 0.000 0.493 113 D N 0.397 120.659 120.400 -0.229 0.000 2.472 113 D HA 0.066 4.706 4.640 0.000 0.000 0.237 113 D C 1.239 177.590 176.300 0.084 0.000 1.141 113 D CA 1.288 55.263 54.000 -0.043 0.000 0.875 113 D CB 0.557 41.348 40.800 -0.016 0.000 1.192 113 D HN 0.750 nan 8.370 nan 0.000 0.450 114 G N 1.409 110.306 108.800 0.161 0.000 2.168 114 G HA2 -0.326 3.635 3.960 0.000 0.000 0.257 114 G HA3 -0.326 3.635 3.960 0.000 0.000 0.257 114 G C 0.595 175.728 174.900 0.388 0.000 0.997 114 G CA -0.207 45.033 45.100 0.233 0.000 0.708 114 G HN 0.410 nan 8.290 nan 0.000 0.520 115 F N -0.256 119.732 119.950 0.062 0.000 2.731 115 F HA 0.438 4.965 4.527 0.000 0.000 0.304 115 F C 1.522 177.371 175.800 0.083 0.000 1.133 115 F CA -0.756 57.282 58.000 0.062 0.000 1.380 115 F CB 0.189 39.220 39.000 0.051 0.000 1.079 115 F HN 0.262 nan 8.300 nan 0.000 0.550 116 C N 2.157 121.594 119.300 0.228 0.000 3.498 116 C HA 0.420 4.881 4.460 0.000 0.000 0.218 116 C C -2.536 172.528 174.990 0.123 0.000 1.284 116 C CA -2.030 57.084 59.018 0.160 0.000 1.343 116 C CB -0.933 26.902 27.740 0.157 0.000 1.825 116 C HN -0.050 nan 8.230 nan 0.000 0.518 117 P HA 0.247 nan 4.420 nan 0.000 0.265 117 P C -0.494 176.856 177.300 0.083 0.000 1.193 117 P CA 0.681 63.833 63.100 0.087 0.000 0.765 117 P CB 0.461 32.203 31.700 0.071 0.000 0.823 118 I N 1.708 122.326 120.570 0.081 0.000 2.656 118 I HA 0.607 4.777 4.170 0.000 0.000 0.292 118 I C 0.307 176.472 176.117 0.079 0.000 1.144 118 I CA -0.590 60.758 61.300 0.079 0.000 1.038 118 I CB 2.066 40.115 38.000 0.082 0.000 1.244 118 I HN 0.437 nan 8.210 nan 0.000 0.420 119 G N 4.557 113.408 108.800 0.084 0.000 2.773 119 G HA2 0.235 4.195 3.960 0.000 0.000 0.186 119 G HA3 0.235 4.195 3.960 0.000 0.000 0.186 119 G C -0.657 174.310 174.900 0.112 0.000 1.411 119 G CA -0.446 44.711 45.100 0.095 0.000 1.054 119 G HN 0.693 nan 8.290 nan 0.000 0.579 120 E N -0.262 120.020 120.200 0.136 0.000 2.316 120 E HA 0.281 4.631 4.350 0.000 0.000 0.275 120 E C -0.457 176.244 176.600 0.168 0.000 1.029 120 E CA -0.231 56.248 56.400 0.132 0.000 0.871 120 E CB 0.380 30.155 29.700 0.125 0.000 1.022 120 E HN 0.169 nan 8.360 nan 0.000 0.418 121 T N 4.161 118.787 114.554 0.121 0.000 2.751 121 T HA 0.169 4.519 4.350 0.000 0.000 0.290 121 T C -0.404 174.352 174.700 0.093 0.000 0.919 121 T CA -0.412 61.758 62.100 0.117 0.000 1.136 121 T CB 0.374 69.283 68.868 0.068 0.000 0.875 121 T HN 0.214 nan 8.240 nan 0.000 0.532 122 V N 3.130 123.109 119.914 0.108 0.000 2.435 122 V HA 0.507 4.627 4.120 0.000 0.000 0.290 122 V C 0.765 176.871 176.094 0.020 0.000 1.030 122 V CA -1.055 61.243 62.300 -0.003 0.000 0.881 122 V CB 1.457 33.161 31.823 -0.199 0.000 0.983 122 V HN 0.974 nan 8.190 nan 0.000 0.445 123 A N 6.420 129.238 122.820 -0.002 0.000 2.958 123 A HA 0.431 4.751 4.320 0.000 0.000 0.247 123 A C 0.256 177.857 177.584 0.029 0.000 1.679 123 A CA -0.074 51.976 52.037 0.023 0.000 1.345 123 A CB -0.963 18.039 19.000 0.004 0.000 1.013 123 A HN 0.746 nan 8.150 nan 0.000 0.641 124 L N -0.243 121.015 121.223 0.058 0.000 2.439 124 L HA 0.242 4.582 4.340 0.000 0.000 0.261 124 L C 1.852 178.801 176.870 0.132 0.000 1.153 124 L CA 0.000 54.856 54.840 0.026 0.000 0.808 124 L CB 1.166 43.168 42.059 -0.095 0.000 1.126 124 L HN 0.460 nan 8.230 nan 0.000 0.460 125 S N 0.721 116.456 115.700 0.058 0.000 2.470 125 S HA 0.027 4.497 4.470 0.000 0.000 0.225 125 S C 0.290 174.948 174.600 0.097 0.000 1.006 125 S CA 0.596 58.850 58.200 0.090 0.000 0.934 125 S CB -0.342 62.879 63.200 0.035 0.000 0.778 125 S HN 0.918 nan 8.310 nan 0.000 0.517 126 N N -1.342 117.334 118.700 -0.041 0.000 3.116 126 N HA 0.342 5.083 4.740 0.000 0.000 0.244 126 N C -0.921 174.360 175.510 -0.381 0.000 1.485 126 N CA -0.389 52.560 53.050 -0.167 0.000 0.884 126 N CB 1.597 40.046 38.487 -0.064 0.000 1.415 126 N HN 0.186 nan 8.380 nan 0.000 0.524 127 V N -3.607 116.063 119.914 -0.408 0.000 2.771 127 V HA 0.487 4.607 4.120 0.000 0.000 0.355 127 V C -0.908 175.098 176.094 -0.146 0.000 1.289 127 V CA -0.737 61.389 62.300 -0.290 0.000 1.231 127 V CB -0.402 31.213 31.823 -0.347 0.000 1.396 127 V HN 0.596 nan 8.190 nan 0.000 0.628 128 D N 1.895 122.232 120.400 -0.104 0.000 2.399 128 D HA 0.157 4.797 4.640 0.000 0.000 0.241 128 D C 0.686 176.954 176.300 -0.055 0.000 1.133 128 D CA 0.658 54.624 54.000 -0.057 0.000 0.890 128 D CB 0.421 41.199 40.800 -0.037 0.000 1.201 128 D HN 0.607 nan 8.370 nan 0.000 0.432 129 N N -0.559 118.114 118.700 -0.044 0.000 2.710 129 N HA -0.251 4.489 4.740 0.000 0.000 0.249 129 N C -0.616 174.851 175.510 -0.071 0.000 1.059 129 N CA -0.024 52.998 53.050 -0.046 0.000 0.720 129 N CB -0.832 37.636 38.487 -0.031 0.000 0.983 129 N HN 0.240 nan 8.380 nan 0.000 0.544 130 L N 1.046 122.204 121.223 -0.109 0.000 2.261 130 L HA 0.286 4.626 4.340 0.000 0.000 0.289 130 L C 0.109 176.822 176.870 -0.263 0.000 1.059 130 L CA 0.128 54.882 54.840 -0.144 0.000 0.816 130 L CB 0.945 42.920 42.059 -0.140 0.000 1.191 130 L HN 0.022 nan 8.230 nan 0.000 0.431 131 T N 6.661 121.069 114.554 -0.243 0.000 2.851 131 T HA 0.423 4.773 4.350 0.000 0.000 0.298 131 T C 0.202 174.582 174.700 -0.534 0.000 0.977 131 T CA 0.212 62.055 62.100 -0.428 0.000 1.126 131 T CB 0.145 68.730 68.868 -0.473 0.000 0.916 131 T HN 0.379 nan 8.240 nan 0.000 0.529 132 I N 4.078 124.215 120.570 -0.722 0.000 2.354 132 I HA 0.339 4.509 4.170 0.000 0.000 0.286 132 I C -0.780 175.090 176.117 -0.412 0.000 1.007 132 I CA -0.808 60.140 61.300 -0.587 0.000 1.167 132 I CB 0.799 38.262 38.000 -0.895 0.000 1.320 132 I HN 0.595 nan 8.210 nan 0.000 0.458 133 Y N 3.744 124.001 120.300 -0.073 0.000 2.419 133 Y HA 0.469 5.020 4.550 0.000 0.000 0.328 133 Y C 0.616 176.542 175.900 0.044 0.000 1.162 133 Y CA -0.528 57.594 58.100 0.037 0.000 1.174 133 Y CB 1.841 40.322 38.460 0.034 0.000 1.228 133 Y HN 0.335 nan 8.280 nan 0.000 0.473 134 T N 2.464 117.163 114.554 0.241 0.000 2.807 134 T HA 0.369 4.720 4.350 0.000 0.000 0.279 134 T C -0.872 173.911 174.700 0.138 0.000 0.993 134 T CA -0.952 61.242 62.100 0.156 0.000 0.970 134 T CB 0.848 69.792 68.868 0.126 0.000 0.950 134 T HN 0.498 nan 8.240 nan 0.000 0.441 135 E N 2.249 122.507 120.200 0.097 0.000 2.199 135 E HA 0.517 4.867 4.350 0.000 0.000 0.269 135 E C -0.781 175.852 176.600 0.054 0.000 0.899 135 E CA -0.639 55.803 56.400 0.069 0.000 0.772 135 E CB 1.976 31.704 29.700 0.046 0.000 1.155 135 E HN 0.493 nan 8.360 nan 0.000 0.408 136 I N 3.429 124.027 120.570 0.046 0.000 2.389 136 I HA 0.186 4.356 4.170 0.000 0.000 0.288 136 I C -0.175 175.959 176.117 0.028 0.000 0.999 136 I CA -0.569 60.754 61.300 0.037 0.000 1.129 136 I CB 1.118 39.140 38.000 0.036 0.000 1.288 136 I HN 0.529 nan 8.210 nan 0.000 0.444 137 N N 5.007 123.722 118.700 0.024 0.000 2.725 137 N HA -0.203 4.537 4.740 0.000 0.000 0.249 137 N C 0.879 176.398 175.510 0.016 0.000 1.103 137 N CA 1.325 54.385 53.050 0.017 0.000 0.707 137 N CB -1.034 37.461 38.487 0.013 0.000 1.043 137 N HN 1.172 nan 8.380 nan 0.000 0.553 138 G N -0.601 108.210 108.800 0.018 0.000 2.176 138 G HA2 -0.353 3.607 3.960 0.000 0.000 0.253 138 G HA3 -0.353 3.607 3.960 0.000 0.000 0.253 138 G C -0.018 174.889 174.900 0.013 0.000 0.979 138 G CA 0.575 45.683 45.100 0.013 0.000 0.641 138 G HN 0.860 nan 8.290 nan 0.000 0.530 139 R N -0.142 120.370 120.500 0.020 0.000 2.589 139 R HA 0.673 5.014 4.340 0.000 0.000 0.293 139 R C -3.094 173.228 176.300 0.037 0.000 0.963 139 R CA -2.165 53.949 56.100 0.023 0.000 0.905 139 R CB 1.655 31.968 30.300 0.023 0.000 1.144 139 R HN 0.027 nan 8.270 nan 0.000 0.459 140 P HA -0.007 nan 4.420 nan 0.000 0.265 140 P C -0.555 176.797 177.300 0.087 0.000 1.193 140 P CA 0.385 63.531 63.100 0.077 0.000 0.765 140 P CB 1.288 33.038 31.700 0.083 0.000 0.823 141 A N 2.304 125.189 122.820 0.108 0.000 2.027 141 A HA 0.311 4.631 4.320 0.000 0.000 0.196 141 A C 0.142 177.771 177.584 0.075 0.000 1.573 141 A CA 0.638 52.724 52.037 0.081 0.000 1.097 141 A CB 0.084 19.124 19.000 0.067 0.000 1.196 141 A HN 0.531 nan 8.150 nan 0.000 0.462 142 D N -1.989 118.481 120.400 0.116 0.000 2.683 142 D HA 0.488 5.128 4.640 0.000 0.000 0.246 142 D C -1.492 174.896 176.300 0.147 0.000 1.238 142 D CA -0.272 53.762 54.000 0.057 0.000 0.759 142 D CB 1.054 41.892 40.800 0.063 0.000 1.349 142 D HN 0.452 nan 8.370 nan 0.000 0.426 143 H N -0.478 118.652 119.070 0.100 0.000 3.085 143 H HA 0.674 5.230 4.556 0.000 0.000 0.356 143 H C -1.402 173.967 175.328 0.068 0.000 1.178 143 H CA -1.029 54.986 56.048 -0.055 0.000 1.214 143 H CB 0.792 30.376 29.762 -0.296 0.000 1.881 143 H HN 0.560 nan 8.280 nan 0.000 0.538 144 W N 2.068 123.349 121.300 -0.031 0.000 3.038 144 W HA 0.602 5.262 4.660 0.000 0.000 0.347 144 W C -1.751 174.768 176.519 -0.001 0.000 1.219 144 W CA -0.776 56.576 57.345 0.011 0.000 1.142 144 W CB 1.765 31.198 29.460 -0.044 0.000 1.484 144 W HN 0.738 nan 8.180 nan 0.000 0.586 145 N N 0.438 119.264 118.700 0.210 0.000 2.249 145 N HA 0.164 4.904 4.740 0.000 0.000 0.296 145 N C 0.868 176.425 175.510 0.077 0.000 1.051 145 N CA 0.175 53.193 53.050 -0.054 0.000 0.815 145 N CB 2.589 41.084 38.487 0.012 0.000 1.487 145 N HN 0.493 nan 8.380 nan 0.000 0.475 146 T N -0.009 114.472 114.554 -0.122 0.000 2.962 146 T HA -0.052 4.298 4.350 0.000 0.000 0.270 146 T C 1.649 176.407 174.700 0.096 0.000 1.088 146 T CA 1.097 63.227 62.100 0.049 0.000 1.127 146 T CB -0.129 68.707 68.868 -0.054 0.000 0.883 146 T HN 0.479 nan 8.240 nan 0.000 0.493 147 A N 1.854 124.700 122.820 0.043 0.000 2.178 147 A HA -0.033 4.287 4.320 0.000 0.000 0.218 147 A C 1.817 179.409 177.584 0.013 0.000 1.157 147 A CA 1.235 53.286 52.037 0.023 0.000 0.689 147 A CB -0.414 18.590 19.000 0.006 0.000 0.787 147 A HN 0.513 nan 8.150 nan 0.000 0.465 148 D N -0.426 119.991 120.400 0.028 0.000 2.328 148 D HA 0.185 4.825 4.640 0.000 0.000 0.221 148 D C 0.130 176.290 176.300 -0.233 0.000 1.072 148 D CA 0.073 53.990 54.000 -0.138 0.000 0.850 148 D CB 0.088 40.735 40.800 -0.254 0.000 0.922 148 D HN 0.383 nan 8.370 nan 0.000 0.516 149 L N 1.373 122.586 121.223 -0.017 0.000 2.380 149 L HA 0.116 4.456 4.340 0.000 0.000 0.273 149 L C 1.977 178.826 176.870 -0.036 0.000 1.138 149 L CA -0.147 54.697 54.840 0.006 0.000 0.832 149 L CB 1.451 43.594 42.059 0.139 0.000 1.124 149 L HN -0.104 nan 8.230 nan 0.000 0.454 150 Q N 3.307 123.069 119.800 -0.063 0.000 2.016 150 Q HA -0.033 4.307 4.340 0.000 0.000 0.200 150 Q C 0.280 176.254 176.000 -0.043 0.000 0.978 150 Q CA 1.194 56.957 55.803 -0.066 0.000 0.833 150 Q CB 0.346 29.028 28.738 -0.093 0.000 0.895 150 Q HN 0.540 nan 8.270 nan 0.000 0.427 151 R N 2.052 122.529 120.500 -0.038 0.000 2.338 151 R HA 0.205 4.545 4.340 0.000 0.000 0.317 151 R C -0.625 175.694 176.300 0.031 0.000 0.968 151 R CA -0.506 55.586 56.100 -0.013 0.000 0.849 151 R CB 1.024 31.301 30.300 -0.038 0.000 1.128 151 R HN 0.400 nan 8.270 nan 0.000 0.448 152 N N 1.692 120.419 118.700 0.045 0.000 2.405 152 N HA 0.144 4.884 4.740 0.000 0.000 0.269 152 N C 0.829 176.403 175.510 0.106 0.000 1.249 152 N CA -0.230 52.864 53.050 0.075 0.000 0.974 152 N CB 0.353 38.875 38.487 0.059 0.000 1.204 152 N HN 0.443 nan 8.380 nan 0.000 0.565 153 A N -0.227 122.681 122.820 0.146 0.000 1.892 153 A HA -0.106 4.214 4.320 0.000 0.000 0.218 153 A C 2.172 179.842 177.584 0.143 0.000 1.188 153 A CA 2.599 54.754 52.037 0.197 0.000 0.631 153 A CB -1.663 17.547 19.000 0.350 0.000 0.822 153 A HN 0.887 nan 8.150 nan 0.000 0.447 154 A N -1.075 121.817 122.820 0.121 0.000 1.930 154 A HA -0.176 4.144 4.320 0.000 0.000 0.217 154 A C 2.117 179.737 177.584 0.060 0.000 1.175 154 A CA 1.607 53.694 52.037 0.085 0.000 0.627 154 A CB -0.521 18.526 19.000 0.078 0.000 0.815 154 A HN 0.665 nan 8.150 nan 0.000 0.443 155 Q N -0.485 119.353 119.800 0.063 0.000 2.084 155 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 155 Q C 2.038 178.087 176.000 0.082 0.000 0.978 155 Q CA 1.435 57.270 55.803 0.052 0.000 0.844 155 Q CB -0.299 28.462 28.738 0.037 0.000 0.898 155 Q HN 0.678 nan 8.270 nan 0.000 0.426 156 L N -0.070 121.223 121.223 0.117 0.000 2.056 156 L HA -0.176 4.164 4.340 0.000 0.000 0.207 156 L C 2.272 179.242 176.870 0.166 0.000 1.078 156 L CA 0.385 55.364 54.840 0.232 0.000 0.749 156 L CB -0.357 41.858 42.059 0.260 0.000 0.901 156 L HN 0.254 nan 8.230 nan 0.000 0.433 157 L N -0.831 120.418 121.223 0.044 0.000 2.027 157 L HA -0.174 4.166 4.340 0.000 0.000 0.206 157 L C 2.701 179.492 176.870 -0.132 0.000 1.074 157 L CA 1.865 56.654 54.840 -0.084 0.000 0.745 157 L CB -0.757 41.262 42.059 -0.066 0.000 0.898 157 L HN 0.149 nan 8.230 nan 0.000 0.433 158 S N -0.756 114.904 115.700 -0.066 0.000 2.359 158 S HA -0.218 4.252 4.470 0.000 0.000 0.224 158 S C 2.156 176.713 174.600 -0.072 0.000 1.035 158 S CA 1.428 59.579 58.200 -0.082 0.000 1.018 158 S CB -0.529 62.651 63.200 -0.032 0.000 0.876 158 S HN 0.672 nan 8.310 nan 0.000 0.448 159 A N 1.018 123.851 122.820 0.022 0.000 1.908 159 A HA -0.052 4.268 4.320 0.000 0.000 0.218 159 A C 2.159 179.729 177.584 -0.024 0.000 1.181 159 A CA 1.775 53.880 52.037 0.113 0.000 0.627 159 A CB -0.823 18.348 19.000 0.285 0.000 0.818 159 A HN 0.562 nan 8.150 nan 0.000 0.445 160 L N 0.616 121.668 121.223 -0.285 0.000 2.044 160 L HA -0.063 4.277 4.340 0.000 0.000 0.205 160 L C 2.647 178.911 176.870 -1.010 0.000 1.075 160 L CA 2.733 56.971 54.840 -1.004 0.000 0.747 160 L CB -0.680 40.543 42.059 -1.393 0.000 0.903 160 L HN 0.458 nan 8.230 nan 0.000 0.435 161 S N -1.564 113.762 115.700 -0.624 0.000 2.547 161 S HA -0.159 4.311 4.470 0.000 0.000 0.235 161 S C 1.849 176.237 174.600 -0.354 0.000 0.980 161 S CA 0.746 58.650 58.200 -0.494 0.000 0.941 161 S CB -0.715 62.252 63.200 -0.387 0.000 0.763 161 S HN 0.583 nan 8.310 nan 0.000 0.532 162 E N 1.503 121.528 120.200 -0.291 0.000 2.118 162 E HA -0.164 4.186 4.350 0.000 0.000 0.195 162 E C 1.321 177.918 176.600 -0.005 0.000 0.992 162 E CA 1.592 57.935 56.400 -0.095 0.000 0.804 162 E CB -0.118 29.599 29.700 0.028 0.000 0.741 162 E HN 0.898 nan 8.360 nan 0.000 0.458 163 F N -2.108 117.769 119.950 -0.122 0.000 2.778 163 F HA 0.548 5.075 4.527 0.000 0.000 0.314 163 F C 0.315 176.051 175.800 -0.107 0.000 1.073 163 F CA -0.261 57.687 58.000 -0.086 0.000 1.218 163 F CB 0.088 39.061 39.000 -0.045 0.000 1.037 163 F HN -0.026 nan 8.300 nan 0.000 0.594 164 A N 1.372 123.824 122.820 -0.613 0.000 2.319 164 A HA 0.625 4.945 4.320 0.000 0.000 0.310 164 A C -0.257 177.098 177.584 -0.381 0.000 1.152 164 A CA -0.489 51.297 52.037 -0.419 0.000 0.783 164 A CB 0.276 18.941 19.000 -0.557 0.000 1.184 164 A HN 0.160 nan 8.150 nan 0.000 0.474 165 T N 2.978 117.414 114.554 -0.198 0.000 2.870 165 T HA 0.388 4.738 4.350 0.000 0.000 0.300 165 T C -0.044 174.563 174.700 -0.155 0.000 0.989 165 T CA 0.652 62.653 62.100 -0.166 0.000 1.139 165 T CB -0.145 68.673 68.868 -0.083 0.000 0.920 165 T HN 0.406 nan 8.240 nan 0.000 0.537 166 L N 4.712 125.829 121.223 -0.176 0.000 2.307 166 L HA 0.433 4.773 4.340 0.000 0.000 0.284 166 L C 0.515 177.360 176.870 -0.041 0.000 1.023 166 L CA -0.837 53.935 54.840 -0.113 0.000 0.810 166 L CB 1.089 43.033 42.059 -0.192 0.000 1.231 166 L HN 0.524 nan 8.230 nan 0.000 0.423 167 N N 2.854 121.558 118.700 0.007 0.000 2.489 167 N HA 0.427 5.168 4.740 0.000 0.000 0.284 167 N C -2.567 172.956 175.510 0.022 0.000 1.158 167 N CA -1.854 51.205 53.050 0.015 0.000 0.965 167 N CB 0.641 39.141 38.487 0.021 0.000 1.195 167 N HN 0.205 nan 8.380 nan 0.000 0.506 168 P HA 0.055 nan 4.420 nan 0.000 0.262 168 P C 0.863 178.176 177.300 0.020 0.000 1.182 168 P CA 0.889 64.002 63.100 0.021 0.000 0.761 168 P CB 0.282 31.992 31.700 0.017 0.000 0.795 169 G N 2.101 110.912 108.800 0.018 0.000 2.279 169 G HA2 -0.177 3.783 3.960 0.000 0.000 0.223 169 G HA3 -0.177 3.783 3.960 0.000 0.000 0.223 169 G C -0.000 174.917 174.900 0.029 0.000 1.015 169 G CA -0.318 44.795 45.100 0.022 0.000 0.621 169 G HN 0.497 nan 8.290 nan 0.000 0.506 170 D N 1.430 121.854 120.400 0.041 0.000 2.368 170 D HA 0.619 5.259 4.640 0.000 0.000 0.240 170 D C 0.675 177.018 176.300 0.072 0.000 1.169 170 D CA 1.172 55.218 54.000 0.076 0.000 0.906 170 D CB 1.364 42.250 40.800 0.143 0.000 1.187 170 D HN 0.924 nan 8.370 nan 0.000 0.435 171 A N 1.045 123.931 122.820 0.110 0.000 2.479 171 A HA 0.777 5.097 4.320 0.000 0.000 0.296 171 A C -0.889 176.788 177.584 0.155 0.000 1.121 171 A CA -0.679 51.413 52.037 0.091 0.000 0.743 171 A CB 1.285 20.326 19.000 0.069 0.000 1.323 171 A HN 0.481 nan 8.150 nan 0.000 0.415 172 I N 1.577 122.215 120.570 0.113 0.000 2.468 172 I HA 0.245 4.415 4.170 0.000 0.000 0.285 172 I C -0.755 175.450 176.117 0.147 0.000 1.039 172 I CA -0.309 61.081 61.300 0.149 0.000 1.074 172 I CB 1.620 39.689 38.000 0.115 0.000 1.228 172 I HN 0.494 nan 8.210 nan 0.000 0.436 173 L N 5.882 127.181 121.223 0.126 0.000 2.453 173 L HA 0.177 4.517 4.340 0.000 0.000 0.272 173 L C 1.286 178.256 176.870 0.167 0.000 1.182 173 L CA -0.235 54.685 54.840 0.133 0.000 0.858 173 L CB 0.653 42.771 42.059 0.098 0.000 1.120 173 L HN 0.661 nan 8.230 nan 0.000 0.474 174 L N 2.605 123.954 121.223 0.209 0.000 2.478 174 L HA 0.135 4.475 4.340 0.000 0.000 0.223 174 L C 1.007 178.011 176.870 0.224 0.000 1.140 174 L CA 0.571 55.550 54.840 0.231 0.000 0.842 174 L CB -0.525 41.693 42.059 0.266 0.000 0.953 174 L HN 0.983 nan 8.230 nan 0.000 0.452 175 G N -0.072 108.854 108.800 0.211 0.000 2.392 175 G HA2 0.009 3.969 3.960 0.000 0.000 0.677 175 G HA3 0.009 3.969 3.960 0.000 0.000 0.677 175 G C -0.571 174.300 174.900 -0.048 0.000 1.334 175 G CA -0.441 44.724 45.100 0.108 0.000 0.961 175 G HN 0.056 nan 8.290 nan 0.000 0.616 176 T N -0.823 113.578 114.554 -0.255 0.000 2.903 176 T HA 0.872 5.222 4.350 0.000 0.000 0.299 176 T C -2.876 171.375 174.700 -0.749 0.000 1.093 176 T CA -1.251 60.494 62.100 -0.591 0.000 1.002 176 T CB 3.210 71.939 68.868 -0.232 0.000 1.127 176 T HN 0.691 nan 8.240 nan 0.000 0.488 177 P HA 0.246 nan 4.420 nan 0.000 0.278 177 P C 0.403 177.425 177.300 -0.464 0.000 1.266 177 P CA -0.380 62.047 63.100 -1.122 0.000 0.807 177 P CB 1.342 32.228 31.700 -1.357 0.000 1.094 178 Q N 1.669 121.319 119.800 -0.250 0.000 2.020 178 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 178 Q C 0.616 176.576 176.000 -0.067 0.000 0.982 178 Q CA 1.518 57.289 55.803 -0.053 0.000 0.838 178 Q CB -1.266 27.488 28.738 0.027 0.000 0.899 178 Q HN 0.601 nan 8.270 nan 0.000 0.423 179 A N 0.789 123.545 122.820 -0.107 0.000 2.450 179 A HA 0.493 4.813 4.320 0.000 0.000 0.255 179 A C -0.518 177.008 177.584 -0.097 0.000 1.096 179 A CA -0.127 51.862 52.037 -0.079 0.000 0.778 179 A CB 0.238 19.198 19.000 -0.067 0.000 1.031 179 A HN 0.403 nan 8.150 nan 0.000 0.494 180 R N 0.447 120.916 120.500 -0.051 0.000 2.771 180 R HA 0.578 4.918 4.340 0.000 0.000 0.274 180 R C -0.965 175.328 176.300 -0.012 0.000 0.987 180 R CA -0.763 55.315 56.100 -0.037 0.000 0.908 180 R CB 2.362 32.644 30.300 -0.030 0.000 1.213 180 R HN 0.714 nan 8.270 nan 0.000 0.468 181 V N -1.303 118.612 119.914 0.002 0.000 2.532 181 V HA 0.479 4.599 4.120 0.000 0.000 0.295 181 V C -0.024 176.082 176.094 0.019 0.000 1.041 181 V CA -0.744 61.565 62.300 0.014 0.000 0.926 181 V CB 1.591 33.429 31.823 0.025 0.000 0.992 181 V HN 0.811 nan 8.190 nan 0.000 0.457 182 E N 3.761 123.978 120.200 0.029 0.000 2.331 182 E HA 0.571 4.921 4.350 0.000 0.000 0.272 182 E C -0.556 176.082 176.600 0.063 0.000 1.036 182 E CA -0.704 55.724 56.400 0.047 0.000 0.864 182 E CB 1.380 31.112 29.700 0.054 0.000 1.035 182 E HN 0.864 nan 8.360 nan 0.000 0.408 183 I N -0.197 120.433 120.570 0.101 0.000 2.957 183 I HA 0.540 4.710 4.170 0.000 0.000 0.310 183 I C -0.744 175.491 176.117 0.198 0.000 1.063 183 I CA -1.042 60.330 61.300 0.119 0.000 1.033 183 I CB 2.049 40.109 38.000 0.101 0.000 1.230 183 I HN 0.396 nan 8.210 nan 0.000 0.447 184 Q N 1.681 121.522 119.800 0.070 0.000 2.456 184 Q HA 0.516 4.856 4.340 0.000 0.000 0.284 184 Q C -2.767 173.087 176.000 -0.243 0.000 1.061 184 Q CA -1.761 53.944 55.803 -0.163 0.000 0.799 184 Q CB 2.571 31.217 28.738 -0.154 0.000 1.445 184 Q HN 0.437 nan 8.270 nan 0.000 0.411 185 P HA 0.028 nan 4.420 nan 0.000 0.262 185 P C 0.639 177.857 177.300 -0.136 0.000 1.182 185 P CA 1.501 64.429 63.100 -0.286 0.000 0.761 185 P CB 0.291 31.774 31.700 -0.362 0.000 0.795 186 G N 2.078 110.844 108.800 -0.056 0.000 2.258 186 G HA2 -0.195 3.765 3.960 0.000 0.000 0.233 186 G HA3 -0.195 3.765 3.960 0.000 0.000 0.233 186 G C 0.041 174.934 174.900 -0.012 0.000 1.006 186 G CA -0.259 44.823 45.100 -0.031 0.000 0.620 186 G HN 0.501 nan 8.290 nan 0.000 0.511 187 D N 0.994 121.389 120.400 -0.009 0.000 2.400 187 D HA 0.417 5.057 4.640 0.000 0.000 0.238 187 D C 0.882 177.196 176.300 0.024 0.000 1.157 187 D CA 0.344 54.351 54.000 0.011 0.000 0.889 187 D CB 0.399 41.212 40.800 0.022 0.000 1.199 187 D HN 0.296 nan 8.370 nan 0.000 0.436 188 R N 0.993 121.508 120.500 0.025 0.000 2.343 188 R HA 0.419 4.759 4.340 0.000 0.000 0.320 188 R C -1.069 175.252 176.300 0.034 0.000 0.956 188 R CA -0.770 55.347 56.100 0.030 0.000 0.836 188 R CB 1.526 31.841 30.300 0.025 0.000 1.151 188 R HN 0.144 nan 8.270 nan 0.000 0.450 189 V N 4.338 124.275 119.914 0.039 0.000 2.357 189 V HA 0.419 4.539 4.120 0.000 0.000 0.284 189 V C 0.177 176.298 176.094 0.044 0.000 1.018 189 V CA -0.721 61.605 62.300 0.042 0.000 0.841 189 V CB 1.591 33.438 31.823 0.040 0.000 0.991 189 V HN 0.591 nan 8.190 nan 0.000 0.437 190 R N 3.587 124.116 120.500 0.048 0.000 2.494 190 R HA 0.778 5.118 4.340 0.000 0.000 0.305 190 R C -1.582 174.754 176.300 0.060 0.000 0.959 190 R CA -0.435 55.695 56.100 0.049 0.000 0.864 190 R CB 2.037 32.362 30.300 0.042 0.000 1.159 190 R HN 0.537 nan 8.270 nan 0.000 0.446 191 V N 6.025 125.972 119.914 0.055 0.000 2.513 191 V HA 0.527 4.647 4.120 0.000 0.000 0.299 191 V C -0.787 175.338 176.094 0.051 0.000 1.035 191 V CA -0.769 61.564 62.300 0.055 0.000 0.889 191 V CB 1.565 33.408 31.823 0.032 0.000 0.988 191 V HN 0.590 nan 8.190 nan 0.000 0.440 192 L N 3.566 124.836 121.223 0.078 0.000 2.409 192 L HA 1.025 5.365 4.340 0.000 0.000 0.262 192 L C -0.201 176.746 176.870 0.130 0.000 0.992 192 L CA -0.442 54.456 54.840 0.097 0.000 0.817 192 L CB 2.128 44.239 42.059 0.088 0.000 1.350 192 L HN 0.845 nan 8.230 nan 0.000 0.411 193 A N 0.612 123.513 122.820 0.136 0.000 2.605 193 A HA 0.642 4.963 4.320 0.000 0.000 0.294 193 A C -1.222 176.534 177.584 0.286 0.000 1.062 193 A CA -0.637 51.500 52.037 0.167 0.000 0.682 193 A CB 1.294 20.256 19.000 -0.063 0.000 1.278 193 A HN 0.653 nan 8.150 nan 0.000 0.410 194 E N 0.381 120.717 120.200 0.227 0.000 2.558 194 E HA 0.373 4.723 4.350 0.000 0.000 0.255 194 E C 1.315 178.015 176.600 0.168 0.000 0.968 194 E CA 2.212 58.710 56.400 0.163 0.000 0.939 194 E CB 0.115 29.872 29.700 0.095 0.000 0.921 194 E HN 2.208 nan 8.360 nan 0.000 0.477 195 G N 3.112 111.940 108.800 0.047 0.000 2.195 195 G HA2 -0.263 3.698 3.960 0.000 0.000 0.246 195 G HA3 -0.263 3.698 3.960 0.000 0.000 0.246 195 G C -0.099 174.624 174.900 -0.295 0.000 0.984 195 G CA 0.076 45.085 45.100 -0.152 0.000 0.633 195 G HN 0.393 nan 8.290 nan 0.000 0.525 196 F N 1.525 121.485 119.950 0.017 0.000 2.546 196 F HA 0.645 5.172 4.527 0.000 0.000 0.320 196 F C -1.989 173.827 175.800 0.027 0.000 1.076 196 F CA -2.479 55.538 58.000 0.028 0.000 0.928 196 F CB 1.878 40.898 39.000 0.034 0.000 1.189 196 F HN -0.174 nan 8.300 nan 0.000 0.465 197 P HA 0.251 nan 4.420 nan 0.000 0.275 197 P C -2.662 174.727 177.300 0.149 0.000 1.227 197 P CA -1.350 61.831 63.100 0.136 0.000 0.781 197 P CB 0.013 31.777 31.700 0.106 0.000 0.906 198 P HA 0.058 nan 4.420 nan 0.000 0.267 198 P C -0.723 176.621 177.300 0.073 0.000 1.200 198 P CA 0.019 63.167 63.100 0.081 0.000 0.772 198 P CB 0.257 31.991 31.700 0.057 0.000 0.855 199 L N 2.311 123.570 121.223 0.060 0.000 2.298 199 L HA 0.462 4.802 4.340 0.000 0.000 0.284 199 L C -0.271 176.629 176.870 0.050 0.000 1.013 199 L CA -0.195 54.678 54.840 0.056 0.000 0.824 199 L CB 0.746 42.834 42.059 0.049 0.000 1.221 199 L HN 0.304 nan 8.230 nan 0.000 0.418 200 E N 4.501 124.730 120.200 0.049 0.000 2.222 200 E HA 0.520 4.870 4.350 0.000 0.000 0.267 200 E C -1.492 175.135 176.600 0.046 0.000 0.884 200 E CA -0.672 55.755 56.400 0.044 0.000 0.764 200 E CB 1.242 30.965 29.700 0.039 0.000 1.169 200 E HN 0.736 nan 8.360 nan 0.000 0.413 201 N N 4.678 123.406 118.700 0.046 0.000 2.287 201 N HA 0.335 5.075 4.740 0.000 0.000 0.289 201 N C -2.830 172.710 175.510 0.049 0.000 1.066 201 N CA -1.330 51.749 53.050 0.049 0.000 0.841 201 N CB 2.433 40.953 38.487 0.055 0.000 1.599 201 N HN 0.393 nan 8.380 nan 0.000 0.476 202 P HA 0.201 nan 4.420 nan 0.000 0.282 202 P C -0.538 176.802 177.300 0.068 0.000 1.249 202 P CA -0.321 62.809 63.100 0.049 0.000 0.806 202 P CB 1.394 33.120 31.700 0.042 0.000 0.984 203 V N 3.747 123.703 119.914 0.071 0.000 2.370 203 V HA 0.259 4.379 4.120 0.000 0.000 0.279 203 V C 0.376 176.526 176.094 0.094 0.000 1.029 203 V CA -0.435 61.933 62.300 0.113 0.000 0.870 203 V CB 1.561 33.464 31.823 0.133 0.000 0.984 203 V HN 0.295 nan 8.190 nan 0.000 0.451 204 V N 3.600 123.591 119.914 0.127 0.000 2.531 204 V HA 0.336 4.456 4.120 0.000 0.000 0.301 204 V C -0.162 176.012 176.094 0.133 0.000 1.034 204 V CA -0.870 61.486 62.300 0.093 0.000 0.865 204 V CB 2.041 33.909 31.823 0.075 0.000 0.995 204 V HN 0.913 nan 8.190 nan 0.000 0.424 205 D N 3.534 123.984 120.400 0.083 0.000 2.658 205 D HA -0.100 4.540 4.640 0.000 0.000 0.230 205 D C 1.523 177.898 176.300 0.124 0.000 1.118 205 D CA 0.679 54.743 54.000 0.108 0.000 0.848 205 D CB 0.998 41.820 40.800 0.036 0.000 1.160 205 D HN 0.864 nan 8.370 nan 0.000 0.497 206 E N 3.732 124.029 120.200 0.162 0.000 2.209 206 E HA -0.277 4.073 4.350 0.000 0.000 0.196 206 E C 1.340 177.979 176.600 0.065 0.000 0.993 206 E CA 0.866 57.332 56.400 0.109 0.000 0.819 206 E CB -0.135 29.621 29.700 0.093 0.000 0.745 206 E HN 0.476 nan 8.360 nan 0.000 0.477 207 R N 0.410 120.945 120.500 0.058 0.000 2.241 207 R HA -0.055 4.286 4.340 0.000 0.000 0.224 207 R C 1.803 178.121 176.300 0.030 0.000 1.101 207 R CA 1.348 57.469 56.100 0.035 0.000 0.995 207 R CB 0.063 30.381 30.300 0.030 0.000 0.870 207 R HN 0.160 nan 8.270 nan 0.000 0.463 208 E N -0.269 119.953 120.200 0.036 0.000 2.472 208 E HA 0.090 4.440 4.350 0.000 0.000 0.196 208 E C 0.261 176.879 176.600 0.029 0.000 1.033 208 E CA 0.043 56.461 56.400 0.029 0.000 0.886 208 E CB 0.645 30.362 29.700 0.028 0.000 0.944 208 E HN 0.037 nan 8.360 nan 0.000 0.492 209 V N 3.173 123.108 119.914 0.035 0.000 2.530 209 V HA 0.110 4.230 4.120 0.000 0.000 0.282 209 V C 1.702 177.808 176.094 0.020 0.000 1.048 209 V CA 0.279 62.598 62.300 0.033 0.000 0.997 209 V CB 1.019 32.869 31.823 0.045 0.000 0.987 209 V HN 0.505 nan 8.190 nan 0.000 0.477 210 T N 2.884 117.446 114.554 0.013 0.000 3.101 210 T HA -0.176 4.174 4.350 0.000 0.000 0.214 210 T C 1.739 176.439 174.700 0.000 0.000 1.259 210 T CA 1.676 63.780 62.100 0.006 0.000 1.832 210 T CB -0.725 68.144 68.868 0.002 0.000 1.077 210 T HN 0.804 nan 8.240 nan 0.000 0.356 211 T N -1.275 113.275 114.554 -0.006 0.000 2.937 211 T HA 0.215 4.565 4.350 0.000 0.000 0.260 211 T C 0.469 175.159 174.700 -0.017 0.000 1.051 211 T CA 0.019 62.112 62.100 -0.012 0.000 1.141 211 T CB -0.427 68.430 68.868 -0.018 0.000 0.879 211 T HN 0.661 nan 8.240 nan 0.000 0.459 212 R N 1.098 121.584 120.500 -0.024 0.000 1.372 212 R HA -0.055 4.285 4.340 0.000 0.000 0.416 212 R C -0.608 175.648 176.300 -0.074 0.000 1.264 212 R CA -0.022 56.060 56.100 -0.031 0.000 0.821 212 R CB -0.973 29.317 30.300 -0.016 0.000 2.770 212 R HN 0.654 nan 8.270 nan 0.000 0.503 213 K N 2.498 122.830 120.400 -0.114 0.000 2.547 213 K HA -0.046 4.274 4.320 0.000 0.000 0.275 213 K C -0.307 176.045 176.600 -0.413 0.000 1.001 213 K CA 1.305 57.432 56.287 -0.267 0.000 1.111 213 K CB 0.392 32.721 32.500 -0.285 0.000 0.832 213 K HN 0.516 nan 8.250 nan 0.000 0.485 214 S N 3.521 118.935 115.700 -0.476 0.000 2.542 214 S HA 0.639 5.109 4.470 0.000 0.000 0.293 214 S C -0.809 173.489 174.600 -0.503 0.000 1.089 214 S CA -1.055 56.934 58.200 -0.351 0.000 0.961 214 S CB 0.894 64.016 63.200 -0.129 0.000 1.062 214 S HN 0.411 nan 8.310 nan 0.000 0.483 215 F N 0.634 120.606 119.950 0.037 0.000 2.507 215 F HA 0.604 5.131 4.527 0.000 0.000 0.327 215 F C -2.211 173.613 175.800 0.040 0.000 1.068 215 F CA -2.257 55.771 58.000 0.047 0.000 0.965 215 F CB 0.305 39.350 39.000 0.075 0.000 1.192 215 F HN 0.347 nan 8.300 nan 0.000 0.476 216 P HA 0.099 nan 4.420 nan 0.000 0.265 216 P C -0.510 176.850 177.300 0.099 0.000 1.193 216 P CA -0.312 62.848 63.100 0.101 0.000 0.765 216 P CB 0.183 31.920 31.700 0.062 0.000 0.823 217 T N 1.581 116.175 114.554 0.067 0.000 2.853 217 T HA 0.408 4.758 4.350 0.000 0.000 0.298 217 T C 0.012 174.713 174.700 0.002 0.000 0.978 217 T CA -0.442 61.692 62.100 0.056 0.000 1.152 217 T CB 0.017 68.912 68.868 0.046 0.000 0.914 217 T HN 0.173 nan 8.240 nan 0.000 0.539 218 L N 3.279 124.494 121.223 -0.014 0.000 2.333 218 L HA 0.548 4.888 4.340 0.000 0.000 0.263 218 L C -2.149 174.727 176.870 0.011 0.000 1.014 218 L CA -2.853 51.938 54.840 -0.081 0.000 0.820 218 L CB 1.992 43.848 42.059 -0.337 0.000 1.352 218 L HN 0.473 nan 8.230 nan 0.000 0.421 219 P HA 0.023 nan 4.420 nan 0.000 0.265 219 P C -0.888 176.468 177.300 0.094 0.000 1.193 219 P CA -0.038 63.094 63.100 0.053 0.000 0.765 219 P CB 0.205 31.919 31.700 0.024 0.000 0.823 220 H N 4.433 123.528 119.070 0.042 0.000 2.897 220 H HA 0.183 4.739 4.556 0.000 0.000 0.347 220 H C -2.071 173.283 175.328 0.042 0.000 1.068 220 H CA -1.139 54.937 56.048 0.047 0.000 1.426 220 H CB 0.008 29.786 29.762 0.028 0.000 1.410 220 H HN 0.250 nan 8.280 nan 0.000 0.597 221 P HA 0.208 nan 4.420 nan 0.000 0.293 221 P C -1.496 175.749 177.300 -0.092 0.000 1.300 221 P CA -0.213 62.531 63.100 -0.594 0.000 0.792 221 P CB 0.764 32.111 31.700 -0.588 0.000 0.925 222 H N 1.258 120.284 119.070 -0.074 0.000 3.240 222 H HA 0.603 5.159 4.556 0.000 0.000 0.329 222 H C -0.559 174.737 175.328 -0.052 0.000 1.024 222 H CA 0.020 56.029 56.048 -0.065 0.000 1.487 222 H CB 0.730 30.464 29.762 -0.046 0.000 1.909 222 H HN 0.798 nan 8.280 nan 0.000 0.465 223 G N 1.733 110.182 108.800 -0.586 0.000 2.337 223 G HA2 0.193 4.153 3.960 0.000 0.000 0.298 223 G HA3 0.193 4.153 3.960 0.000 0.000 0.298 223 G C -1.105 173.571 174.900 -0.374 0.000 1.335 223 G CA -0.526 44.309 45.100 -0.441 0.000 0.875 223 G HN 0.550 nan 8.290 nan 0.000 0.579 224 T N 0.345 114.694 114.554 -0.341 0.000 2.916 224 T HA 0.391 4.741 4.350 0.000 0.000 0.303 224 T C -0.022 174.450 174.700 -0.380 0.000 1.025 224 T CA 0.418 62.259 62.100 -0.432 0.000 1.142 224 T CB 1.025 69.550 68.868 -0.571 0.000 0.947 224 T HN 0.901 nan 8.240 nan 0.000 0.544 225 L N 5.193 126.178 121.223 -0.396 0.000 2.313 225 L HA 0.521 4.861 4.340 0.000 0.000 0.273 225 L C -1.204 175.480 176.870 -0.311 0.000 1.028 225 L CA -0.546 54.151 54.840 -0.240 0.000 0.871 225 L CB -0.389 41.587 42.059 -0.138 0.000 1.242 225 L HN 0.452 nan 8.230 nan 0.000 0.434 226 F N 3.614 123.493 119.950 -0.119 0.000 2.389 226 F HA 0.696 5.223 4.527 0.000 0.000 0.337 226 F C 0.829 176.483 175.800 -0.245 0.000 1.112 226 F CA 0.160 58.066 58.000 -0.157 0.000 1.192 226 F CB 1.294 40.237 39.000 -0.095 0.000 1.185 226 F HN 0.606 nan 8.300 nan 0.000 0.552 227 A N 3.614 126.268 122.820 -0.277 0.000 2.455 227 A HA 0.675 4.995 4.320 0.000 0.000 0.300 227 A C -1.394 175.959 177.584 -0.385 0.000 1.040 227 A CA -0.714 51.049 52.037 -0.457 0.000 0.697 227 A CB 1.185 19.656 19.000 -0.881 0.000 1.265 227 A HN 0.607 nan 8.150 nan 0.000 0.407 228 L N 1.677 122.861 121.223 -0.066 0.000 2.379 228 L HA 0.618 4.958 4.340 0.000 0.000 0.269 228 L C 0.922 177.937 176.870 0.242 0.000 1.084 228 L CA 0.162 55.057 54.840 0.093 0.000 0.802 228 L CB 1.361 43.502 42.059 0.136 0.000 1.175 228 L HN 0.918 nan 8.230 nan 0.000 0.448 229 G N 1.680 110.656 108.800 0.292 0.000 2.388 229 G HA2 0.444 4.404 3.960 0.000 0.000 0.330 229 G HA3 0.444 4.404 3.960 0.000 0.000 0.330 229 G C -0.622 174.420 174.900 0.236 0.000 1.142 229 G CA -0.693 44.590 45.100 0.304 0.000 0.908 229 G HN 0.576 nan 8.290 nan 0.000 0.473 230 L N 0.983 122.337 121.223 0.219 0.000 3.443 230 L HA -0.222 4.118 4.340 0.000 0.000 0.564 230 L C 0.059 177.057 176.870 0.212 0.000 1.010 230 L CA 0.462 55.425 54.840 0.204 0.000 1.131 230 L CB -0.711 41.447 42.059 0.166 0.000 1.030 230 L HN 0.744 nan 8.230 nan 0.000 0.641 231 N N 2.666 121.514 118.700 0.247 0.000 2.387 231 N HA 0.245 4.985 4.740 0.000 0.000 0.259 231 N C -1.443 174.075 175.510 0.013 0.000 1.369 231 N CA -0.230 52.910 53.050 0.150 0.000 0.867 231 N CB 0.285 38.880 38.487 0.180 0.000 1.341 231 N HN 0.500 nan 8.380 nan 0.000 0.495 232 Y N -0.212 120.104 120.300 0.027 0.000 2.376 232 Y HA 0.573 5.123 4.550 0.000 0.000 0.340 232 Y C 1.013 176.903 175.900 -0.017 0.000 0.965 232 Y CA -0.743 57.361 58.100 0.007 0.000 1.078 232 Y CB 1.955 40.436 38.460 0.034 0.000 1.193 232 Y HN 0.059 nan 8.280 nan 0.000 0.452 233 A N 1.742 124.566 122.820 0.008 0.000 1.897 233 A HA -0.093 4.227 4.320 0.000 0.000 0.215 233 A C 1.470 179.047 177.584 -0.011 0.000 1.181 233 A CA 1.829 53.830 52.037 -0.060 0.000 0.620 233 A CB -0.499 18.428 19.000 -0.121 0.000 0.821 233 A HN 1.002 nan 8.150 nan 0.000 0.443 234 D N -1.461 118.988 120.400 0.081 0.000 4.303 234 D HA -0.267 4.373 4.640 0.000 0.000 0.313 234 D C 0.873 177.231 176.300 0.096 0.000 1.204 234 D CA 2.396 56.466 54.000 0.117 0.000 1.762 234 D CB -0.927 39.981 40.800 0.180 0.000 0.999 234 D HN 0.890 nan 8.370 nan 0.000 0.657 245 E N 0.605 120.895 120.200 0.150 0.000 2.230 245 E HA 0.093 4.443 4.350 0.000 0.000 0.192 245 E C 0.599 177.315 176.600 0.194 0.000 0.987 245 E CA 1.501 57.987 56.400 0.145 0.000 0.841 245 E CB 0.258 30.015 29.700 0.094 0.000 0.783 245 E HN 0.730 nan 8.360 nan 0.000 0.481 246 E N -0.539 119.736 120.200 0.126 0.000 2.408 246 E HA 0.497 4.847 4.350 0.000 0.000 0.275 246 E C -2.973 173.432 176.600 -0.325 0.000 0.935 246 E CA -2.443 53.897 56.400 -0.100 0.000 0.775 246 E CB 2.537 32.226 29.700 -0.019 0.000 1.277 246 E HN -0.078 nan 8.360 nan 0.000 0.455 247 P HA 0.035 nan 4.420 nan 0.000 0.271 247 P C -0.769 176.401 177.300 -0.217 0.000 1.216 247 P CA -0.467 62.171 63.100 -0.771 0.000 0.776 247 P CB 0.400 31.454 31.700 -1.076 0.000 0.881 248 L N 5.066 126.281 121.223 -0.014 0.000 2.259 248 L HA 0.322 4.663 4.340 0.000 0.000 0.288 248 L C -1.087 175.881 176.870 0.163 0.000 1.051 248 L CA -0.367 54.529 54.840 0.093 0.000 0.824 248 L CB 0.329 42.465 42.059 0.128 0.000 1.206 248 L HN 0.060 nan 8.230 nan 0.000 0.429 249 V N 6.797 126.823 119.914 0.187 0.000 2.513 249 V HA 0.536 4.656 4.120 0.000 0.000 0.299 249 V C -0.142 176.131 176.094 0.299 0.000 1.035 249 V CA -0.550 61.880 62.300 0.216 0.000 0.889 249 V CB 1.640 33.624 31.823 0.268 0.000 0.988 249 V HN 0.676 nan 8.190 nan 0.000 0.440 250 F N 3.135 123.177 119.950 0.152 0.000 2.650 250 F HA 0.875 5.402 4.527 0.000 0.000 0.320 250 F C -1.207 174.652 175.800 0.099 0.000 1.091 250 F CA -1.434 56.632 58.000 0.110 0.000 0.962 250 F CB 1.365 40.414 39.000 0.082 0.000 1.363 250 F HN 0.239 nan 8.300 nan 0.000 0.482 251 L N 1.627 122.954 121.223 0.174 0.000 2.334 251 L HA 0.627 4.968 4.340 0.000 0.000 0.272 251 L C -0.663 176.270 176.870 0.106 0.000 1.020 251 L CA -1.017 53.806 54.840 -0.029 0.000 0.812 251 L CB 2.014 44.017 42.059 -0.094 0.000 1.264 251 L HN 0.668 nan 8.230 nan 0.000 0.439 252 K N 1.061 121.453 120.400 -0.013 0.000 2.324 252 K HA 0.681 5.001 4.320 0.000 0.000 0.253 252 K C -0.713 175.877 176.600 -0.016 0.000 0.932 252 K CA -0.591 55.741 56.287 0.074 0.000 0.799 252 K CB 2.349 34.889 32.500 0.065 0.000 1.154 252 K HN 0.677 nan 8.250 nan 0.000 0.425 253 A N 3.075 125.915 122.820 0.033 0.000 2.351 253 A HA 0.292 4.612 4.320 0.000 0.000 0.257 253 A C -1.699 175.876 177.584 -0.015 0.000 1.087 253 A CA -1.168 50.846 52.037 -0.038 0.000 0.798 253 A CB -0.092 18.955 19.000 0.078 0.000 1.033 253 A HN 0.520 nan 8.150 nan 0.000 0.488 254 P HA -0.111 nan 4.420 nan 0.000 0.218 254 P C 0.708 178.009 177.300 0.002 0.000 1.149 254 P CA 1.061 64.132 63.100 -0.048 0.000 0.817 254 P CB 0.025 31.682 31.700 -0.071 0.000 0.785 255 N N -1.174 117.546 118.700 0.034 0.000 2.573 255 N HA -0.080 4.660 4.740 0.000 0.000 0.187 255 N C 1.604 177.146 175.510 0.052 0.000 1.107 255 N CA 0.936 54.009 53.050 0.039 0.000 0.918 255 N CB -0.885 37.623 38.487 0.035 0.000 0.966 255 N HN 0.161 nan 8.380 nan 0.000 0.448 256 T N 0.036 114.631 114.554 0.068 0.000 3.023 256 T HA 0.120 4.470 4.350 0.000 0.000 0.266 256 T C 0.739 175.480 174.700 0.068 0.000 1.093 256 T CA 0.005 62.158 62.100 0.088 0.000 1.129 256 T CB 0.017 68.956 68.868 0.118 0.000 0.899 256 T HN 0.068 nan 8.240 nan 0.000 0.491 257 L N 1.845 123.090 121.223 0.037 0.000 2.456 257 L HA 0.393 4.733 4.340 0.000 0.000 0.272 257 L C 0.504 177.391 176.870 0.027 0.000 1.189 257 L CA -0.140 54.714 54.840 0.022 0.000 0.846 257 L CB 0.917 42.966 42.059 -0.016 0.000 1.111 257 L HN 0.073 nan 8.230 nan 0.000 0.475 258 T N 1.283 115.857 114.554 0.034 0.000 2.841 258 T HA 0.636 4.986 4.350 0.000 0.000 0.296 258 T C -0.017 174.700 174.700 0.029 0.000 1.166 258 T CA -0.068 62.052 62.100 0.034 0.000 1.007 258 T CB 1.733 70.632 68.868 0.053 0.000 1.253 258 T HN 0.710 nan 8.240 nan 0.000 0.511 259 G N 0.467 109.283 108.800 0.027 0.000 2.532 259 G HA2 0.455 4.415 3.960 0.000 0.000 0.291 259 G HA3 0.455 4.415 3.960 0.000 0.000 0.291 259 G C -0.684 174.239 174.900 0.039 0.000 1.349 259 G CA -0.367 44.748 45.100 0.026 0.000 1.038 259 G HN 0.715 nan 8.290 nan 0.000 0.518 260 D N -1.163 119.259 120.400 0.038 0.000 2.350 260 D HA 0.144 4.784 4.640 0.000 0.000 0.249 260 D C 0.704 177.026 176.300 0.037 0.000 1.119 260 D CA 0.232 54.256 54.000 0.040 0.000 0.886 260 D CB 0.489 41.311 40.800 0.038 0.000 1.195 260 D HN 0.419 nan 8.370 nan 0.000 0.437 261 N N 1.621 120.346 118.700 0.042 0.000 2.758 261 N HA -0.188 4.553 4.740 0.000 0.000 0.248 261 N C -1.034 174.498 175.510 0.037 0.000 1.076 261 N CA 0.714 53.787 53.050 0.037 0.000 0.696 261 N CB -0.482 38.022 38.487 0.028 0.000 0.979 261 N HN 0.414 nan 8.380 nan 0.000 0.550 262 Q N -0.979 118.849 119.800 0.046 0.000 2.852 262 Q HA 0.622 4.962 4.340 0.000 0.000 0.262 262 Q C 0.484 176.515 176.000 0.052 0.000 1.051 262 Q CA -0.060 55.769 55.803 0.044 0.000 0.894 262 Q CB 0.628 29.393 28.738 0.044 0.000 1.381 262 Q HN 0.482 nan 8.270 nan 0.000 0.501 263 T N -2.484 112.096 114.554 0.044 0.000 2.912 263 T HA 0.758 5.109 4.350 0.000 0.000 0.288 263 T C -0.495 174.228 174.700 0.038 0.000 1.030 263 T CA -0.642 61.480 62.100 0.036 0.000 1.020 263 T CB 1.360 70.238 68.868 0.017 0.000 1.056 263 T HN 0.286 nan 8.240 nan 0.000 0.480 264 S N 1.156 116.862 115.700 0.010 0.000 2.532 264 S HA 0.527 4.998 4.470 0.000 0.000 0.299 264 S C -0.350 174.196 174.600 -0.089 0.000 1.105 264 S CA -0.769 57.417 58.200 -0.023 0.000 1.018 264 S CB 1.591 64.769 63.200 -0.037 0.000 1.021 264 S HN 0.757 nan 8.310 nan 0.000 0.483 265 V N 4.101 123.979 119.914 -0.061 0.000 2.470 265 V HA 0.236 4.356 4.120 0.000 0.000 0.276 265 V C 0.769 176.803 176.094 -0.101 0.000 1.040 265 V CA -0.117 62.146 62.300 -0.061 0.000 1.008 265 V CB 0.364 32.176 31.823 -0.018 0.000 0.990 265 V HN 0.713 nan 8.190 nan 0.000 0.477 266 R N 7.028 127.460 120.500 -0.114 0.000 2.265 266 R HA 0.350 4.690 4.340 0.000 0.000 0.314 266 R C -2.569 173.687 176.300 -0.072 0.000 1.053 266 R CA -1.625 54.397 56.100 -0.130 0.000 0.931 266 R CB 1.223 31.442 30.300 -0.135 0.000 1.024 266 R HN 0.421 nan 8.270 nan 0.000 0.457 267 P HA 0.059 nan 4.420 nan 0.000 0.271 267 P C -0.969 176.329 177.300 -0.004 0.000 1.218 267 P CA -0.195 62.906 63.100 0.002 0.000 0.780 267 P CB 0.562 32.294 31.700 0.053 0.000 0.901 268 N N 1.482 120.195 118.700 0.022 0.000 2.416 268 N HA -0.001 4.739 4.740 0.000 0.000 0.246 268 N C -0.137 175.388 175.510 0.025 0.000 1.260 268 N CA 0.038 53.098 53.050 0.016 0.000 0.897 268 N CB -0.564 37.937 38.487 0.024 0.000 1.110 268 N HN 0.406 nan 8.380 nan 0.000 0.439 269 N N -0.326 118.382 118.700 0.013 0.000 2.725 269 N HA -0.195 4.545 4.740 0.000 0.000 0.251 269 N C -1.382 174.137 175.510 0.015 0.000 1.031 269 N CA 0.220 53.281 53.050 0.018 0.000 0.720 269 N CB -1.284 37.221 38.487 0.031 0.000 0.930 269 N HN 0.457 nan 8.380 nan 0.000 0.543 270 I N -4.352 116.206 120.570 -0.021 0.000 2.785 270 I HA 0.433 4.603 4.170 0.000 0.000 0.302 270 I C 0.973 177.065 176.117 -0.041 0.000 1.069 270 I CA -0.841 60.425 61.300 -0.056 0.000 1.045 270 I CB 1.870 39.762 38.000 -0.180 0.000 1.236 270 I HN -0.118 nan 8.210 nan 0.000 0.429 271 E N 1.905 122.094 120.200 -0.017 0.000 2.033 271 E HA -0.062 4.288 4.350 0.000 0.000 0.189 271 E C -0.716 175.941 176.600 0.096 0.000 0.979 271 E CA 1.377 57.798 56.400 0.036 0.000 0.802 271 E CB 0.225 29.956 29.700 0.051 0.000 0.763 271 E HN 0.638 nan 8.360 nan 0.000 0.449 272 Y N 0.469 120.716 120.300 -0.090 0.000 2.400 272 Y HA 0.290 4.840 4.550 0.000 0.000 0.335 272 Y C -1.050 174.795 175.900 -0.092 0.000 1.066 272 Y CA -0.545 57.516 58.100 -0.065 0.000 1.285 272 Y CB 0.986 39.429 38.460 -0.029 0.000 1.103 272 Y HN -0.145 nan 8.280 nan 0.000 0.490 273 M N 7.686 127.098 119.600 -0.315 0.000 2.227 273 M HA 0.435 4.915 4.480 0.000 0.000 0.335 273 M C -1.618 174.450 176.300 -0.386 0.000 1.053 273 M CA -0.298 54.809 55.300 -0.323 0.000 0.973 273 M CB 0.788 33.216 32.600 -0.287 0.000 1.623 273 M HN 0.776 nan 8.290 nan 0.000 0.434 274 H N 3.286 122.173 119.070 -0.304 0.000 2.821 274 H HA 0.402 4.958 4.556 0.000 0.000 0.373 274 H C -1.776 173.571 175.328 0.031 0.000 1.165 274 H CA -0.873 54.961 56.048 -0.356 0.000 1.154 274 H CB 0.685 30.102 29.762 -0.574 0.000 1.765 274 H HN 0.744 nan 8.280 nan 0.000 0.549 275 Y N 0.003 120.518 120.300 0.358 0.000 2.330 275 Y HA 0.464 5.014 4.550 0.000 0.000 0.341 275 Y C -0.274 175.683 175.900 0.096 0.000 1.278 275 Y CA -0.972 57.222 58.100 0.157 0.000 1.453 275 Y CB 0.594 39.106 38.460 0.087 0.000 1.342 275 Y HN 0.673 nan 8.280 nan 0.000 0.590 276 E N 0.866 121.175 120.200 0.181 0.000 2.542 276 E HA 0.487 4.837 4.350 0.000 0.000 0.298 276 E C -1.307 175.316 176.600 0.038 0.000 0.980 276 E CA -0.638 55.871 56.400 0.181 0.000 0.792 276 E CB 1.422 31.216 29.700 0.156 0.000 1.463 276 E HN 0.919 nan 8.360 nan 0.000 0.389 277 A N 3.549 126.373 122.820 0.006 0.000 2.477 277 A HA 0.307 4.627 4.320 0.000 0.000 0.246 277 A C 0.010 177.575 177.584 -0.031 0.000 1.078 277 A CA 0.326 52.327 52.037 -0.060 0.000 0.770 277 A CB 0.448 19.378 19.000 -0.117 0.000 1.011 277 A HN 0.546 nan 8.150 nan 0.000 0.494 278 E N 1.001 121.201 120.200 -0.000 0.000 2.366 278 E HA 0.360 4.710 4.350 0.000 0.000 0.278 278 E C -1.629 175.009 176.600 0.064 0.000 0.923 278 E CA -0.990 55.442 56.400 0.053 0.000 0.761 278 E CB 1.905 31.652 29.700 0.078 0.000 1.231 278 E HN 0.514 nan 8.360 nan 0.000 0.443 279 L N 1.846 123.127 121.223 0.096 0.000 2.326 279 L HA 0.356 4.696 4.340 0.000 0.000 0.278 279 L C -1.151 175.785 176.870 0.110 0.000 1.092 279 L CA -0.292 54.599 54.840 0.085 0.000 0.810 279 L CB 1.324 43.419 42.059 0.061 0.000 1.153 279 L HN 0.336 nan 8.230 nan 0.000 0.439 280 V N 5.760 125.747 119.914 0.122 0.000 2.495 280 V HA 0.480 4.600 4.120 0.000 0.000 0.298 280 V C -0.366 175.810 176.094 0.136 0.000 1.031 280 V CA -0.720 61.650 62.300 0.116 0.000 0.871 280 V CB 1.931 33.813 31.823 0.099 0.000 0.988 280 V HN 0.572 nan 8.190 nan 0.000 0.432 281 V N 5.491 125.466 119.914 0.102 0.000 2.472 281 V HA 0.495 4.615 4.120 0.000 0.000 0.290 281 V C -0.147 175.914 176.094 -0.055 0.000 1.037 281 V CA -0.501 61.807 62.300 0.013 0.000 0.908 281 V CB 1.863 33.715 31.823 0.049 0.000 0.985 281 V HN 0.602 nan 8.190 nan 0.000 0.454 282 V N 5.469 125.283 119.914 -0.167 0.000 2.459 282 V HA 0.445 4.565 4.120 0.000 0.000 0.295 282 V C -0.015 176.015 176.094 -0.107 0.000 1.029 282 V CA -0.698 61.535 62.300 -0.112 0.000 0.874 282 V CB 1.793 33.508 31.823 -0.180 0.000 0.985 282 V HN 0.571 nan 8.190 nan 0.000 0.438 283 I N 3.716 124.267 120.570 -0.031 0.000 2.529 283 I HA 0.264 4.434 4.170 0.000 0.000 0.284 283 I C 1.342 177.459 176.117 0.000 0.000 1.082 283 I CA 0.562 61.859 61.300 -0.005 0.000 1.406 283 I CB 0.983 39.002 38.000 0.031 0.000 1.405 283 I HN 0.798 nan 8.210 nan 0.000 0.548 284 G N 5.742 114.543 108.800 0.001 0.000 2.944 284 G HA2 0.074 4.034 3.960 0.000 0.000 0.223 284 G HA3 0.074 4.034 3.960 0.000 0.000 0.223 284 G C 0.485 175.397 174.900 0.020 0.000 1.071 284 G CA -0.048 45.049 45.100 -0.004 0.000 0.806 284 G HN 0.533 nan 8.290 nan 0.000 0.538 285 K N 0.758 121.199 120.400 0.068 0.000 2.464 285 K HA 0.335 4.656 4.320 0.000 0.000 0.253 285 K C -0.807 175.923 176.600 0.218 0.000 0.933 285 K CA -0.724 55.622 56.287 0.098 0.000 0.801 285 K CB 1.861 34.347 32.500 -0.022 0.000 1.271 285 K HN 0.023 nan 8.250 nan 0.000 0.430 286 Q N 2.291 122.189 119.800 0.163 0.000 2.247 286 Q HA 0.164 4.504 4.340 0.000 0.000 0.288 286 Q C -1.337 174.749 176.000 0.143 0.000 1.079 286 Q CA 0.178 56.061 55.803 0.133 0.000 0.932 286 Q CB 0.584 29.376 28.738 0.090 0.000 1.133 286 Q HN 0.563 nan 8.270 nan 0.000 0.377 287 A N 4.822 127.635 122.820 -0.012 0.000 2.343 287 A HA 0.744 5.064 4.320 0.000 0.000 0.316 287 A C -1.049 176.383 177.584 -0.253 0.000 1.104 287 A CA -0.711 51.161 52.037 -0.275 0.000 0.768 287 A CB 1.551 20.217 19.000 -0.557 0.000 1.213 287 A HN 0.758 nan 8.150 nan 0.000 0.456 288 R N 2.330 122.670 120.500 -0.267 0.000 2.515 288 R HA 0.425 4.765 4.340 0.000 0.000 0.278 288 R C -0.729 175.447 176.300 -0.207 0.000 1.107 288 R CA -0.183 55.791 56.100 -0.211 0.000 0.945 288 R CB 0.455 30.677 30.300 -0.129 0.000 1.219 288 R HN 0.752 nan 8.270 nan 0.000 0.434 289 N N 1.552 120.125 118.700 -0.211 0.000 2.725 289 N HA -0.153 4.587 4.740 0.000 0.000 0.251 289 N C -1.002 174.398 175.510 -0.182 0.000 1.031 289 N CA 1.180 54.126 53.050 -0.173 0.000 0.720 289 N CB -0.986 37.433 38.487 -0.113 0.000 0.930 289 N HN 0.285 nan 8.380 nan 0.000 0.543 290 V N 0.584 120.343 119.914 -0.259 0.000 2.509 290 V HA 0.349 4.469 4.120 0.000 0.000 0.284 290 V C 1.101 177.092 176.094 -0.172 0.000 1.047 290 V CA -0.700 61.443 62.300 -0.262 0.000 0.952 290 V CB 1.836 33.334 31.823 -0.542 0.000 0.988 290 V HN 0.443 nan 8.190 nan 0.000 0.469 291 S N 2.465 118.108 115.700 -0.094 0.000 2.614 291 S HA 0.186 4.656 4.470 0.000 0.000 0.265 291 S C 1.036 175.609 174.600 -0.046 0.000 1.303 291 S CA -0.085 58.077 58.200 -0.064 0.000 1.000 291 S CB 1.039 64.225 63.200 -0.023 0.000 0.935 291 S HN 0.842 nan 8.310 nan 0.000 0.551 292 E N 1.149 121.327 120.200 -0.037 0.000 2.085 292 E HA -0.195 4.155 4.350 0.000 0.000 0.194 292 E C 2.056 178.676 176.600 0.034 0.000 0.994 292 E CA 1.252 57.651 56.400 -0.000 0.000 0.801 292 E CB -0.538 29.178 29.700 0.027 0.000 0.743 292 E HN 0.858 nan 8.360 nan 0.000 0.453 293 A N 0.720 123.560 122.820 0.032 0.000 2.067 293 A HA -0.147 4.173 4.320 0.000 0.000 0.219 293 A C 1.430 179.050 177.584 0.060 0.000 1.158 293 A CA 1.557 53.620 52.037 0.043 0.000 0.661 293 A CB -0.052 18.968 19.000 0.033 0.000 0.801 293 A HN 0.228 nan 8.150 nan 0.000 0.452 294 D N -0.818 119.625 120.400 0.073 0.000 2.360 294 D HA 0.278 4.918 4.640 0.000 0.000 0.210 294 D C 1.957 178.381 176.300 0.207 0.000 1.047 294 D CA 0.797 54.874 54.000 0.128 0.000 0.854 294 D CB 0.009 40.907 40.800 0.163 0.000 0.936 294 D HN 0.367 nan 8.370 nan 0.000 0.514 295 A N 1.254 124.157 122.820 0.138 0.000 1.940 295 A HA -0.201 4.119 4.320 0.000 0.000 0.219 295 A C 2.020 179.736 177.584 0.221 0.000 1.176 295 A CA 1.202 53.330 52.037 0.151 0.000 0.631 295 A CB -0.376 18.657 19.000 0.054 0.000 0.814 295 A HN 0.088 nan 8.150 nan 0.000 0.446 296 M N 0.261 119.953 119.600 0.153 0.000 2.267 296 M HA -0.130 4.350 4.480 0.000 0.000 0.263 296 M C 0.960 177.300 176.300 0.067 0.000 1.063 296 M CA 1.100 56.469 55.300 0.114 0.000 1.090 296 M CB -1.574 31.090 32.600 0.105 0.000 1.392 296 M HN 0.332 nan 8.290 nan 0.000 0.422 297 D N -0.696 119.734 120.400 0.051 0.000 2.309 297 D HA -0.137 4.503 4.640 0.000 0.000 0.212 297 D C 1.276 177.394 176.300 -0.303 0.000 0.968 297 D CA 1.064 54.978 54.000 -0.144 0.000 0.882 297 D CB -0.281 40.372 40.800 -0.245 0.000 0.918 297 D HN 0.446 nan 8.370 nan 0.000 0.503 298 Y N -0.185 120.097 120.300 -0.030 0.000 2.457 298 Y HA 0.190 4.740 4.550 0.000 0.000 0.263 298 Y C 0.662 176.526 175.900 -0.061 0.000 1.164 298 Y CA -0.286 57.789 58.100 -0.041 0.000 1.274 298 Y CB 0.370 38.803 38.460 -0.045 0.000 1.097 298 Y HN -0.279 nan 8.280 nan 0.000 0.523 299 V N 0.176 120.100 119.914 0.017 0.000 2.567 299 V HA 0.374 4.495 4.120 0.000 0.000 0.289 299 V C 0.930 176.944 176.094 -0.133 0.000 1.049 299 V CA 0.154 62.403 62.300 -0.085 0.000 0.969 299 V CB 1.391 33.128 31.823 -0.143 0.000 0.995 299 V HN 0.319 nan 8.190 nan 0.000 0.471 300 A N 3.042 125.762 122.820 -0.167 0.000 1.924 300 A HA 0.674 4.994 4.320 0.000 0.000 0.211 300 A C 1.057 178.506 177.584 -0.226 0.000 1.198 300 A CA 1.077 53.024 52.037 -0.150 0.000 0.657 300 A CB -0.076 18.855 19.000 -0.114 0.000 0.852 300 A HN 1.379 nan 8.150 nan 0.000 0.454 301 G N -2.794 105.768 108.800 -0.397 0.000 2.336 301 G HA2 0.441 4.401 3.960 0.000 0.000 0.286 301 G HA3 0.441 4.401 3.960 0.000 0.000 0.286 301 G C -1.699 172.755 174.900 -0.743 0.000 1.269 301 G CA -0.551 44.237 45.100 -0.520 0.000 0.873 301 G HN 0.240 nan 8.290 nan 0.000 0.494 302 Y N -1.040 119.216 120.300 -0.073 0.000 2.545 302 Y HA 0.831 5.381 4.550 0.000 0.000 0.348 302 Y C 0.605 176.457 175.900 -0.080 0.000 1.002 302 Y CA -0.331 57.728 58.100 -0.068 0.000 1.039 302 Y CB 2.637 41.068 38.460 -0.048 0.000 1.271 302 Y HN 0.791 nan 8.280 nan 0.000 0.467 303 T N 0.138 114.749 114.554 0.095 0.000 2.681 303 T HA 0.705 5.055 4.350 0.000 0.000 0.296 303 T C -2.016 172.735 174.700 0.085 0.000 1.157 303 T CA -0.584 61.551 62.100 0.058 0.000 1.025 303 T CB 1.477 70.347 68.868 0.002 0.000 1.441 303 T HN 0.583 nan 8.240 nan 0.000 0.504 304 V N 1.401 121.362 119.914 0.077 0.000 2.823 304 V HA 0.864 4.984 4.120 0.000 0.000 0.312 304 V C -0.457 175.671 176.094 0.057 0.000 1.072 304 V CA -0.351 61.985 62.300 0.060 0.000 0.937 304 V CB 0.904 32.749 31.823 0.038 0.000 1.013 304 V HN 1.334 nan 8.190 nan 0.000 0.430 305 C N 3.862 123.183 119.300 0.036 0.000 3.154 305 C HA 0.747 5.207 4.460 0.000 0.000 0.312 305 C C -0.771 174.196 174.990 -0.038 0.000 1.349 305 C CA -0.737 58.290 59.018 0.015 0.000 1.518 305 C CB 1.688 29.449 27.740 0.034 0.000 1.934 305 C HN 0.925 nan 8.230 nan 0.000 0.462 306 N N 1.225 119.865 118.700 -0.100 0.000 2.569 306 N HA 0.267 5.008 4.740 0.000 0.000 0.254 306 N C -1.454 173.882 175.510 -0.289 0.000 1.004 306 N CA 0.129 53.025 53.050 -0.257 0.000 0.904 306 N CB 1.147 39.387 38.487 -0.411 0.000 1.165 306 N HN 0.908 nan 8.380 nan 0.000 0.513 307 D N 3.453 123.763 120.400 -0.151 0.000 2.631 307 D HA 0.102 4.742 4.640 0.000 0.000 0.227 307 D C -0.341 175.958 176.300 -0.001 0.000 1.146 307 D CA -0.147 53.841 54.000 -0.020 0.000 1.009 307 D CB -0.445 40.400 40.800 0.075 0.000 1.057 307 D HN 0.317 nan 8.370 nan 0.000 0.509 308 Y N 1.051 121.373 120.300 0.037 0.000 2.459 308 Y HA 0.345 4.895 4.550 0.000 0.000 0.349 308 Y C 1.006 176.820 175.900 -0.143 0.000 1.266 308 Y CA -0.196 57.869 58.100 -0.057 0.000 1.483 308 Y CB 0.680 39.107 38.460 -0.055 0.000 1.362 308 Y HN 0.304 nan 8.280 nan 0.000 0.628 309 A N 1.991 124.704 122.820 -0.178 0.000 2.475 309 A HA 0.697 5.017 4.320 0.000 0.000 0.301 309 A C -1.585 175.816 177.584 -0.305 0.000 1.059 309 A CA -0.710 51.158 52.037 -0.281 0.000 0.710 309 A CB 0.968 19.719 19.000 -0.415 0.000 1.288 309 A HN 0.481 nan 8.150 nan 0.000 0.408 310 I N 2.879 123.328 120.570 -0.201 0.000 2.313 310 I HA 0.271 4.441 4.170 0.000 0.000 0.286 310 I C 1.545 177.562 176.117 -0.166 0.000 1.091 310 I CA -0.047 61.093 61.300 -0.266 0.000 1.216 310 I CB 0.192 37.920 38.000 -0.454 0.000 1.434 310 I HN 1.026 nan 8.210 nan 0.000 0.487 311 R N 3.025 123.506 120.500 -0.033 0.000 2.117 311 R HA -0.211 4.129 4.340 0.000 0.000 0.243 311 R C 0.985 177.297 176.300 0.020 0.000 1.143 311 R CA 2.041 58.185 56.100 0.073 0.000 0.968 311 R CB 0.285 30.732 30.300 0.245 0.000 0.863 311 R HN 0.471 nan 8.270 nan 0.000 0.444 312 D N -0.566 119.804 120.400 -0.050 0.000 2.133 312 D HA -0.206 4.434 4.640 0.000 0.000 0.195 312 D C 1.128 177.510 176.300 0.137 0.000 0.997 312 D CA 1.299 55.290 54.000 -0.015 0.000 0.840 312 D CB -0.225 40.489 40.800 -0.144 0.000 0.947 312 D HN 0.336 nan 8.370 nan 0.000 0.452 313 Y N 0.280 120.568 120.300 -0.019 0.000 2.529 313 Y HA 0.225 4.775 4.550 0.000 0.000 0.290 313 Y C 0.656 176.537 175.900 -0.031 0.000 1.177 313 Y CA -0.511 57.564 58.100 -0.041 0.000 1.305 313 Y CB -1.063 37.342 38.460 -0.092 0.000 1.047 313 Y HN -0.029 nan 8.280 nan 0.000 0.522 314 L N 1.111 122.406 121.223 0.121 0.000 2.456 314 L HA 0.100 4.440 4.340 0.000 0.000 0.272 314 L C 0.400 177.314 176.870 0.074 0.000 1.189 314 L CA 0.619 55.501 54.840 0.069 0.000 0.846 314 L CB 0.530 42.616 42.059 0.044 0.000 1.111 314 L HN 0.158 nan 8.230 nan 0.000 0.475 315 E N 1.562 121.806 120.200 0.074 0.000 2.450 315 E HA 0.276 4.626 4.350 0.000 0.000 0.272 315 E C -0.763 175.887 176.600 0.083 0.000 0.967 315 E CA -0.930 55.533 56.400 0.104 0.000 0.818 315 E CB 1.103 30.897 29.700 0.157 0.000 1.401 315 E HN 0.428 nan 8.360 nan 0.000 0.450 316 N N 0.576 119.299 118.700 0.038 0.000 2.378 316 N HA 0.136 4.876 4.740 0.000 0.000 0.243 316 N C -1.329 173.956 175.510 -0.375 0.000 1.137 316 N CA 0.267 53.273 53.050 -0.073 0.000 0.862 316 N CB 0.049 38.455 38.487 -0.135 0.000 1.116 316 N HN 0.299 nan 8.380 nan 0.000 0.499 317 Y N -0.403 119.952 120.300 0.092 0.000 2.326 317 Y HA 0.225 4.775 4.550 0.000 0.000 0.329 317 Y C -0.233 175.725 175.900 0.097 0.000 0.973 317 Y CA -1.028 57.093 58.100 0.035 0.000 1.162 317 Y CB 0.662 39.025 38.460 -0.162 0.000 1.147 317 Y HN 0.038 nan 8.280 nan 0.000 0.456 318 Y N 0.855 121.247 120.300 0.152 0.000 3.037 318 Y HA -0.279 4.271 4.550 0.000 0.000 0.204 318 Y C 0.736 176.624 175.900 -0.019 0.000 1.275 318 Y CA -0.030 58.121 58.100 0.085 0.000 1.066 318 Y CB -0.995 37.580 38.460 0.192 0.000 1.305 318 Y HN 0.596 nan 8.280 nan 0.000 0.499 319 R N 2.533 123.019 120.500 -0.024 0.000 2.357 319 R HA 0.347 4.688 4.340 0.000 0.000 0.296 319 R C -2.288 173.859 176.300 -0.255 0.000 1.052 319 R CA -1.522 54.483 56.100 -0.157 0.000 0.988 319 R CB 0.862 31.007 30.300 -0.259 0.000 1.025 319 R HN 0.019 nan 8.270 nan 0.000 0.469 320 P HA 0.145 nan 4.420 nan 0.000 0.279 320 P C -0.857 176.287 177.300 -0.260 0.000 1.239 320 P CA -0.094 62.816 63.100 -0.317 0.000 0.789 320 P CB 0.920 32.348 31.700 -0.453 0.000 0.933 321 N N 2.233 120.899 118.700 -0.056 0.000 2.448 321 N HA 0.207 4.948 4.740 0.000 0.000 0.274 321 N C 1.469 177.049 175.510 0.117 0.000 1.239 321 N CA -0.662 52.447 53.050 0.097 0.000 0.982 321 N CB -0.185 nan 38.487 nan 0.000 1.199 321 N HN 0.426 nan 8.380 nan 0.000 0.576 322 L N -0.976 120.415 121.223 0.279 0.000 2.131 322 L HA -0.089 4.251 4.340 0.000 0.000 0.210 322 L C 2.751 179.669 176.870 0.080 0.000 1.092 322 L CA 1.234 56.261 54.840 0.310 0.000 0.759 322 L CB -0.312 42.051 42.059 0.507 0.000 0.903 322 L HN 0.716 nan 8.230 nan 0.000 0.435 323 R N -0.342 120.011 120.500 -0.246 0.000 2.193 323 R HA -0.101 4.239 4.340 0.000 0.000 0.229 323 R C 1.966 178.051 176.300 -0.358 0.000 1.110 323 R CA 0.738 56.236 56.100 -1.003 0.000 0.988 323 R CB 0.152 29.974 30.300 -0.796 0.000 0.871 323 R HN 0.178 nan 8.270 nan 0.000 0.458 324 V N -0.146 119.706 119.914 -0.104 0.000 2.436 324 V HA -0.042 4.079 4.120 0.000 0.000 0.240 324 V C 1.723 177.827 176.094 0.017 0.000 1.040 324 V CA 1.214 63.507 62.300 -0.013 0.000 1.052 324 V CB 0.007 31.818 31.823 -0.019 0.000 0.707 324 V HN 0.112 nan 8.190 nan 0.000 0.469 325 K N 0.076 120.508 120.400 0.053 0.000 2.354 325 K HA 0.262 4.582 4.320 0.000 0.000 0.194 325 K C 0.868 177.599 176.600 0.219 0.000 1.038 325 K CA 0.264 56.648 56.287 0.161 0.000 1.052 325 K CB 0.774 33.423 32.500 0.248 0.000 0.861 325 K HN 0.354 nan 8.250 nan 0.000 0.535 326 S N 1.680 117.517 115.700 0.229 0.000 2.312 326 S HA 0.298 4.768 4.470 0.000 0.000 0.211 326 S C -0.082 174.696 174.600 0.296 0.000 1.315 326 S CA -0.483 57.873 58.200 0.260 0.000 1.267 326 S CB 0.458 63.836 63.200 0.297 0.000 1.072 326 S HN 0.098 nan 8.310 nan 0.000 0.490 327 R N 1.321 121.959 120.500 0.231 0.000 2.457 327 R HA 0.285 4.625 4.340 0.000 0.000 0.284 327 R C -0.817 175.582 176.300 0.165 0.000 1.024 327 R CA -0.889 55.358 56.100 0.245 0.000 1.025 327 R CB 0.440 30.840 30.300 0.168 0.000 1.063 327 R HN 0.201 nan 8.270 nan 0.000 0.493 328 D N 1.076 121.557 120.400 0.134 0.000 2.583 328 D HA 0.011 4.651 4.640 0.000 0.000 0.232 328 D C 1.319 177.665 176.300 0.077 0.000 1.128 328 D CA 1.595 55.642 54.000 0.079 0.000 0.859 328 D CB 0.422 41.249 40.800 0.045 0.000 1.169 328 D HN 0.783 nan 8.370 nan 0.000 0.481 329 G N 2.082 110.925 108.800 0.071 0.000 2.200 329 G HA2 -0.330 3.630 3.960 0.000 0.000 0.268 329 G HA3 -0.330 3.630 3.960 0.000 0.000 0.268 329 G C 0.873 175.843 174.900 0.118 0.000 0.986 329 G CA 0.252 45.398 45.100 0.078 0.000 0.677 329 G HN 0.474 nan 8.290 nan 0.000 0.532 330 L N 0.862 122.169 121.223 0.141 0.000 2.627 330 L HA 0.332 4.672 4.340 0.000 0.000 0.232 330 L C 1.103 178.138 176.870 0.276 0.000 1.150 330 L CA 1.321 56.297 54.840 0.227 0.000 0.917 330 L CB 0.425 42.584 42.059 0.167 0.000 1.104 330 L HN 0.154 nan 8.230 nan 0.000 0.445 331 T N 0.241 114.898 114.554 0.172 0.000 3.418 331 T HA 0.286 4.636 4.350 0.000 0.000 0.315 331 T C -2.570 172.172 174.700 0.071 0.000 1.447 331 T CA -1.156 61.005 62.100 0.102 0.000 1.641 331 T CB 0.887 69.804 68.868 0.083 0.000 0.904 331 T HN -0.207 nan 8.240 nan 0.000 0.640 332 P HA 0.273 nan 4.420 nan 0.000 0.266 332 P C -0.480 176.838 177.300 0.030 0.000 1.195 332 P CA -0.223 62.912 63.100 0.058 0.000 0.768 332 P CB 0.533 32.276 31.700 0.072 0.000 0.838 333 M N 1.593 121.215 119.600 0.037 0.000 2.365 333 M HA 0.501 4.981 4.480 0.000 0.000 0.287 333 M C -1.164 175.179 176.300 0.072 0.000 1.154 333 M CA -0.945 54.388 55.300 0.054 0.000 0.941 333 M CB 1.678 34.311 32.600 0.055 0.000 1.704 333 M HN 0.134 nan 8.290 nan 0.000 0.479 334 L N 2.614 123.900 121.223 0.105 0.000 2.490 334 L HA 0.328 4.668 4.340 0.000 0.000 0.274 334 L C 0.973 177.962 176.870 0.199 0.000 1.201 334 L CA 0.697 55.609 54.840 0.119 0.000 0.869 334 L CB 0.042 nan 42.059 nan 0.000 1.123 334 L HN 0.971 nan 8.230 nan 0.000 0.484 335 S N 0.417 116.202 115.700 0.141 0.000 2.605 335 S HA 0.197 4.667 4.470 0.000 0.000 0.217 335 S C 0.654 175.413 174.600 0.265 0.000 0.958 335 S CA 0.430 58.725 58.200 0.159 0.000 0.919 335 S CB -0.727 62.507 63.200 0.056 0.000 0.780 335 S HN 1.577 nan 8.310 nan 0.000 0.507 336 T N -0.559 114.115 114.554 0.200 0.000 2.942 336 T HA 0.776 5.126 4.350 0.000 0.000 0.289 336 T C -0.615 174.103 174.700 0.030 0.000 1.044 336 T CA -0.904 61.264 62.100 0.114 0.000 1.023 336 T CB 1.358 70.264 68.868 0.064 0.000 1.123 336 T HN 0.193 nan 8.240 nan 0.000 0.512 337 I N 1.044 121.592 120.570 -0.037 0.000 2.545 337 I HA 0.445 4.615 4.170 0.000 0.000 0.292 337 I C -0.731 175.366 176.117 -0.033 0.000 1.040 337 I CA -1.312 59.924 61.300 -0.107 0.000 1.068 337 I CB 2.476 40.348 38.000 -0.213 0.000 1.251 337 I HN 0.458 nan 8.210 nan 0.000 0.424 338 V N 8.130 128.047 119.914 0.005 0.000 2.461 338 V HA 0.276 4.396 4.120 0.000 0.000 0.275 338 V C -1.915 174.204 176.094 0.041 0.000 1.047 338 V CA -1.489 60.836 62.300 0.043 0.000 0.955 338 V CB 0.946 32.818 31.823 0.082 0.000 0.988 338 V HN 0.551 nan 8.190 nan 0.000 0.471 339 P HA 0.084 nan 4.420 nan 0.000 0.269 339 P C 0.405 177.733 177.300 0.048 0.000 1.215 339 P CA -0.404 62.695 63.100 -0.002 0.000 0.780 339 P CB 0.789 32.488 31.700 -0.002 0.000 0.898 340 K N 2.251 122.652 120.400 0.003 0.000 2.209 340 K HA -0.157 4.163 4.320 0.000 0.000 0.204 340 K C 1.155 177.826 176.600 0.118 0.000 1.048 340 K CA 1.313 57.659 56.287 0.099 0.000 0.940 340 K CB -0.272 32.223 32.500 -0.008 0.000 0.729 340 K HN 0.240 nan 8.250 nan 0.000 0.451 341 E N 1.240 121.474 120.200 0.055 0.000 2.268 341 E HA -0.138 4.212 4.350 0.000 0.000 0.195 341 E C 1.916 178.544 176.600 0.047 0.000 0.995 341 E CA 1.269 57.695 56.400 0.043 0.000 0.836 341 E CB -0.351 29.361 29.700 0.020 0.000 0.763 341 E HN 0.528 nan 8.360 nan 0.000 0.491 342 A N 1.078 123.932 122.820 0.057 0.000 2.119 342 A HA 0.058 4.379 4.320 0.000 0.000 0.216 342 A C 1.169 178.776 177.584 0.038 0.000 1.152 342 A CA 0.313 52.376 52.037 0.044 0.000 0.708 342 A CB 0.128 19.153 19.000 0.042 0.000 0.805 342 A HN 0.081 nan 8.150 nan 0.000 0.460 343 I N 1.019 121.627 120.570 0.063 0.000 2.621 343 I HA 0.206 4.376 4.170 0.000 0.000 0.276 343 I C -2.081 174.040 176.117 0.008 0.000 1.118 343 I CA -1.847 59.453 61.300 -0.001 0.000 1.159 343 I CB 0.876 38.823 38.000 -0.089 0.000 1.357 343 I HN 0.067 nan 8.210 nan 0.000 0.513 344 P HA 0.026 nan 4.420 nan 0.000 0.237 344 P C 0.331 177.635 177.300 0.006 0.000 1.178 344 P CA 0.930 64.044 63.100 0.022 0.000 0.766 344 P CB 0.264 31.974 31.700 0.018 0.000 0.876 345 D N 0.726 121.102 120.400 -0.040 0.000 2.613 345 D HA 0.209 4.849 4.640 0.000 0.000 0.312 345 D C -1.859 174.363 176.300 -0.130 0.000 1.202 345 D CA -1.184 52.790 54.000 -0.042 0.000 0.825 345 D CB 0.372 nan 40.800 nan 0.000 1.113 345 D HN 0.059 nan 8.370 nan 0.000 0.502 346 P HA -0.095 nan 4.420 nan 0.000 0.226 346 P C 0.338 177.332 177.300 -0.510 0.000 1.153 346 P CA 0.859 63.663 63.100 -0.493 0.000 0.777 346 P CB -0.059 31.272 31.700 -0.615 0.000 0.794 347 H N -1.089 117.926 119.070 -0.092 0.000 2.567 347 H HA 0.180 4.736 4.556 0.000 0.000 0.294 347 H C 0.941 176.232 175.328 -0.061 0.000 1.050 347 H CA 0.114 56.119 56.048 -0.072 0.000 1.168 347 H CB -0.510 29.217 29.762 -0.058 0.000 1.422 347 H HN 0.055 nan 8.280 nan 0.000 0.562 348 N N 0.384 119.068 118.700 -0.028 0.000 2.238 348 N HA 0.114 4.854 4.740 0.000 0.000 0.235 348 N C -1.005 174.484 175.510 -0.036 0.000 1.209 348 N CA -0.028 53.011 53.050 -0.019 0.000 0.879 348 N CB 0.502 38.978 38.487 -0.020 0.000 1.136 348 N HN 0.167 nan 8.380 nan 0.000 0.517 349 L N 0.536 121.727 121.223 -0.054 0.000 2.309 349 L HA 0.475 4.815 4.340 0.000 0.000 0.282 349 L C 0.084 176.946 176.870 -0.013 0.000 1.036 349 L CA -0.622 54.186 54.840 -0.054 0.000 0.806 349 L CB 1.719 43.717 42.059 -0.102 0.000 1.220 349 L HN -0.049 nan 8.230 nan 0.000 0.429 350 T N 3.865 118.412 114.554 -0.011 0.000 2.806 350 T HA 0.555 4.905 4.350 0.000 0.000 0.290 350 T C -0.177 174.514 174.700 -0.014 0.000 0.966 350 T CA -0.405 61.692 62.100 -0.004 0.000 1.060 350 T CB 0.879 69.743 68.868 -0.006 0.000 0.927 350 T HN 0.150 nan 8.240 nan 0.000 0.485 351 L N 3.856 125.064 121.223 -0.025 0.000 2.322 351 L HA 0.678 5.018 4.340 0.000 0.000 0.279 351 L C 0.504 177.302 176.870 -0.120 0.000 1.036 351 L CA -0.484 54.320 54.840 -0.060 0.000 0.807 351 L CB 1.130 43.147 42.059 -0.070 0.000 1.226 351 L HN 0.450 nan 8.230 nan 0.000 0.433 352 R N 0.510 120.914 120.500 -0.160 0.000 2.698 352 R HA 0.770 5.110 4.340 0.000 0.000 0.275 352 R C -1.267 174.798 176.300 -0.392 0.000 1.001 352 R CA -0.800 55.105 56.100 -0.325 0.000 0.896 352 R CB 2.461 32.520 30.300 -0.402 0.000 1.218 352 R HN 0.514 nan 8.270 nan 0.000 0.462 353 T N 2.285 116.494 114.554 -0.575 0.000 2.848 353 T HA 0.527 4.877 4.350 0.000 0.000 0.285 353 T C -1.053 173.232 174.700 -0.693 0.000 0.995 353 T CA -0.450 61.304 62.100 -0.575 0.000 0.970 353 T CB 0.631 69.015 68.868 -0.807 0.000 0.976 353 T HN 0.208 nan 8.240 nan 0.000 0.441 354 F N 1.455 121.285 119.950 -0.199 0.000 2.458 354 F HA 0.681 5.208 4.527 0.000 0.000 0.330 354 F C 0.003 175.742 175.800 -0.101 0.000 1.082 354 F CA -0.993 56.934 58.000 -0.123 0.000 0.995 354 F CB 1.641 40.598 39.000 -0.071 0.000 1.170 354 F HN 0.150 nan 8.300 nan 0.000 0.478 355 V N 3.047 123.045 119.914 0.140 0.000 2.380 355 V HA 0.263 4.383 4.120 0.000 0.000 0.286 355 V C -0.324 175.838 176.094 0.112 0.000 1.015 355 V CA -1.091 61.279 62.300 0.117 0.000 0.834 355 V CB 1.021 32.922 31.823 0.130 0.000 1.009 355 V HN 0.891 nan 8.190 nan 0.000 0.428 356 N N 3.910 122.665 118.700 0.091 0.000 2.741 356 N HA -0.220 4.520 4.740 0.000 0.000 0.251 356 N C 1.159 176.700 175.510 0.051 0.000 1.112 356 N CA 1.780 54.865 53.050 0.059 0.000 0.750 356 N CB -1.083 37.434 38.487 0.051 0.000 1.119 356 N HN 1.514 nan 8.380 nan 0.000 0.561 357 G N -0.287 108.559 108.800 0.076 0.000 2.179 357 G HA2 -0.301 3.659 3.960 0.000 0.000 0.220 357 G HA3 -0.301 3.659 3.960 0.000 0.000 0.220 357 G C -0.293 174.701 174.900 0.157 0.000 0.990 357 G CA 0.424 45.547 45.100 0.038 0.000 0.646 357 G HN 0.635 nan 8.290 nan 0.000 0.517 358 E N 0.420 120.736 120.200 0.193 0.000 2.249 358 E HA 0.536 4.886 4.350 0.000 0.000 0.280 358 E C -0.076 176.662 176.600 0.231 0.000 1.016 358 E CA -0.957 55.548 56.400 0.175 0.000 0.830 358 E CB 0.827 30.587 29.700 0.100 0.000 1.081 358 E HN 0.282 nan 8.360 nan 0.000 0.395 359 L N 5.512 126.839 121.223 0.173 0.000 2.361 359 L HA 0.175 4.515 4.340 0.000 0.000 0.278 359 L C 0.678 177.472 176.870 -0.127 0.000 1.113 359 L CA 0.523 55.299 54.840 -0.106 0.000 0.849 359 L CB 0.385 42.397 42.059 -0.080 0.000 1.155 359 L HN 0.643 nan 8.230 nan 0.000 0.452 360 R N 2.575 122.934 120.500 -0.234 0.000 2.342 360 R HA 0.222 4.562 4.340 0.000 0.000 0.204 360 R C -0.162 176.068 176.300 -0.117 0.000 0.882 360 R CA 0.030 56.065 56.100 -0.108 0.000 1.041 360 R CB 0.716 30.998 30.300 -0.030 0.000 1.188 360 R HN 0.707 nan 8.270 nan 0.000 0.598 361 Q N 0.673 120.299 119.800 -0.290 0.000 2.331 361 Q HA 0.291 4.631 4.340 0.000 0.000 0.272 361 Q C -1.748 174.096 176.000 -0.260 0.000 1.062 361 Q CA -0.408 55.264 55.803 -0.217 0.000 0.806 361 Q CB 2.615 31.207 28.738 -0.242 0.000 1.312 361 Q HN -0.041 nan 8.270 nan 0.000 0.431 362 Q N 1.816 121.515 119.800 -0.168 0.000 2.320 362 Q HA 0.724 5.065 4.340 0.000 0.000 0.272 362 Q C -1.706 174.235 176.000 -0.097 0.000 1.023 362 Q CA -0.480 55.236 55.803 -0.146 0.000 0.855 362 Q CB 2.100 30.763 28.738 -0.125 0.000 1.367 362 Q HN 0.834 nan 8.270 nan 0.000 0.406 363 G N 0.533 109.288 108.800 -0.075 0.000 2.548 363 G HA2 0.562 4.522 3.960 0.000 0.000 0.301 363 G HA3 0.562 4.522 3.960 0.000 0.000 0.301 363 G C -1.699 173.230 174.900 0.049 0.000 1.349 363 G CA -0.069 45.022 45.100 -0.014 0.000 0.792 363 G HN 0.463 nan 8.290 nan 0.000 0.481 364 T N -1.734 112.907 114.554 0.145 0.000 2.916 364 T HA 0.498 4.848 4.350 0.000 0.000 0.298 364 T C 1.517 176.338 174.700 0.202 0.000 1.031 364 T CA 0.786 62.965 62.100 0.132 0.000 0.993 364 T CB 1.347 70.254 68.868 0.064 0.000 1.045 364 T HN 1.338 nan 8.240 nan 0.000 0.454 365 T N 1.591 116.217 114.554 0.120 0.000 3.077 365 T HA 0.051 4.401 4.350 0.000 0.000 0.269 365 T C 2.075 176.775 174.700 0.000 0.000 1.146 365 T CA 0.961 63.078 62.100 0.028 0.000 1.091 365 T CB -0.412 68.435 68.868 -0.035 0.000 0.892 365 T HN 0.710 nan 8.240 nan 0.000 0.533 366 A N 1.684 124.517 122.820 0.022 0.000 2.121 366 A HA -0.020 4.300 4.320 0.000 0.000 0.218 366 A C 1.906 179.459 177.584 -0.052 0.000 1.154 366 A CA 1.183 53.223 52.037 0.006 0.000 0.679 366 A CB -0.344 18.660 19.000 0.006 0.000 0.795 366 A HN 0.475 nan 8.150 nan 0.000 0.458 367 D N -0.453 119.903 120.400 -0.073 0.000 2.349 367 D HA 0.171 4.811 4.640 0.000 0.000 0.214 367 D C 0.179 176.262 176.300 -0.362 0.000 1.063 367 D CA -0.059 53.863 54.000 -0.130 0.000 0.847 367 D CB -0.045 40.776 40.800 0.035 0.000 0.933 367 D HN 0.375 nan 8.370 nan 0.000 0.513 368 L N 1.356 122.301 121.223 -0.463 0.000 2.601 368 L HA -0.017 4.323 4.340 0.000 0.000 0.277 368 L C 1.874 178.530 176.870 -0.356 0.000 1.219 368 L CA -0.133 54.407 54.840 -0.499 0.000 0.915 368 L CB 0.761 42.675 42.059 -0.241 0.000 1.160 368 L HN -0.104 nan 8.230 nan 0.000 0.494 369 I N 2.347 122.683 120.570 -0.390 0.000 2.162 369 I HA -0.156 4.014 4.170 0.000 0.000 0.238 369 I C 0.477 176.159 176.117 -0.725 0.000 1.076 369 I CA 1.105 62.074 61.300 -0.552 0.000 1.353 369 I CB -0.062 37.554 38.000 -0.639 0.000 1.063 369 I HN 0.318 nan 8.210 nan 0.000 0.408 370 F N 2.173 121.948 119.950 -0.292 0.000 2.404 370 F HA 0.204 4.732 4.527 0.000 0.000 0.358 370 F C 1.080 176.797 175.800 -0.139 0.000 1.120 370 F CA -0.972 56.804 58.000 -0.373 0.000 1.144 370 F CB 0.498 39.311 39.000 -0.312 0.000 1.133 370 F HN -0.025 nan 8.300 nan 0.000 0.495 371 S N 1.722 117.441 115.700 0.032 0.000 2.617 371 S HA 0.246 4.716 4.470 0.000 0.000 0.259 371 S C 1.150 175.937 174.600 0.312 0.000 1.301 371 S CA -0.813 57.461 58.200 0.123 0.000 0.984 371 S CB 1.033 64.158 63.200 -0.125 0.000 0.954 371 S HN 0.363 nan 8.310 nan 0.000 0.572 372 V N 2.146 122.352 119.914 0.487 0.000 2.255 372 V HA -0.081 4.040 4.120 0.000 0.000 0.247 372 V C -0.533 175.704 176.094 0.239 0.000 1.051 372 V CA 2.011 64.500 62.300 0.315 0.000 1.018 372 V CB -1.970 30.011 31.823 0.262 0.000 0.641 372 V HN 0.790 nan 8.190 nan 0.000 0.445 373 P HA -0.166 nan 4.420 nan 0.000 0.219 373 P C 1.729 179.120 177.300 0.152 0.000 1.150 373 P CA 1.391 64.584 63.100 0.156 0.000 0.814 373 P CB -0.165 31.618 31.700 0.139 0.000 0.787 374 F N 0.954 120.939 119.950 0.060 0.000 2.134 374 F HA -0.136 4.391 4.527 0.000 0.000 0.299 374 F C 2.116 177.950 175.800 0.057 0.000 1.097 374 F CA 1.359 59.396 58.000 0.063 0.000 1.264 374 F CB -0.973 38.082 39.000 0.092 0.000 1.001 374 F HN -0.295 nan 8.300 nan 0.000 0.479 375 L N -0.125 121.300 121.223 0.336 0.000 2.046 375 L HA -0.242 4.098 4.340 0.000 0.000 0.208 375 L C 2.492 179.357 176.870 -0.009 0.000 1.077 375 L CA 1.442 56.384 54.840 0.169 0.000 0.747 375 L CB -0.703 41.441 42.059 0.140 0.000 0.896 375 L HN 0.184 nan 8.230 nan 0.000 0.432 376 I N -0.231 120.317 120.570 -0.038 0.000 2.179 376 I HA -0.281 3.890 4.170 0.000 0.000 0.242 376 I C 2.829 178.823 176.117 -0.206 0.000 1.088 376 I CA 1.163 62.382 61.300 -0.135 0.000 1.357 376 I CB -0.475 37.482 38.000 -0.072 0.000 1.051 376 I HN 0.199 nan 8.210 nan 0.000 0.409 377 A N 0.263 122.977 122.820 -0.177 0.000 1.908 377 A HA -0.307 4.013 4.320 0.000 0.000 0.218 377 A C 2.305 179.725 177.584 -0.273 0.000 1.181 377 A CA 1.878 53.776 52.037 -0.230 0.000 0.627 377 A CB -1.117 17.749 19.000 -0.222 0.000 0.818 377 A HN 0.550 nan 8.150 nan 0.000 0.445 378 Y N 0.467 120.507 120.300 -0.434 0.000 2.114 378 Y HA -0.162 4.389 4.550 0.000 0.000 0.284 378 Y C 1.987 177.707 175.900 -0.299 0.000 1.143 378 Y CA 1.981 59.851 58.100 -0.383 0.000 1.135 378 Y CB -0.388 37.830 38.460 -0.403 0.000 0.980 378 Y HN 0.206 nan 8.280 nan 0.000 0.499 379 L N -0.119 120.842 121.223 -0.435 0.000 2.046 379 L HA -0.198 4.142 4.340 0.000 0.000 0.208 379 L C 2.614 178.876 176.870 -1.013 0.000 1.077 379 L CA 1.679 55.970 54.840 -0.914 0.000 0.747 379 L CB -0.871 40.712 42.059 -0.794 0.000 0.896 379 L HN 0.390 nan 8.230 nan 0.000 0.432 380 S N -1.370 113.965 115.700 -0.609 0.000 2.561 380 S HA -0.134 4.337 4.470 0.000 0.000 0.225 380 S C 1.764 176.115 174.600 -0.415 0.000 0.977 380 S CA 0.477 58.385 58.200 -0.487 0.000 0.926 380 S CB -0.182 62.787 63.200 -0.385 0.000 0.769 380 S HN 0.393 nan 8.310 nan 0.000 0.533 381 E N 1.489 121.440 120.200 -0.415 0.000 2.204 381 E HA -0.101 4.249 4.350 0.000 0.000 0.194 381 E C 1.076 177.580 176.600 -0.159 0.000 0.989 381 E CA 1.099 57.353 56.400 -0.244 0.000 0.824 381 E CB -0.066 29.521 29.700 -0.187 0.000 0.756 381 E HN 0.868 nan 8.360 nan 0.000 0.477 382 F N -0.796 118.979 119.950 -0.292 0.000 2.817 382 F HA 0.376 4.903 4.527 0.000 0.000 0.333 382 F C 0.336 175.990 175.800 -0.244 0.000 1.085 382 F CA -0.783 57.054 58.000 -0.271 0.000 1.170 382 F CB 0.078 38.894 39.000 -0.306 0.000 1.066 382 F HN -0.192 nan 8.300 nan 0.000 0.564 383 M N 0.018 119.277 119.600 -0.569 0.000 2.465 383 M HA 0.514 4.994 4.480 0.000 0.000 0.284 383 M C -1.198 174.931 176.300 -0.286 0.000 1.212 383 M CA -0.723 54.371 55.300 -0.343 0.000 0.910 383 M CB 1.890 34.322 32.600 -0.280 0.000 1.725 383 M HN -0.202 nan 8.290 nan 0.000 0.477 384 T N 3.672 118.141 114.554 -0.142 0.000 2.834 384 T HA 0.444 4.794 4.350 0.000 0.000 0.298 384 T C -0.059 174.613 174.700 -0.047 0.000 0.966 384 T CA -0.200 61.845 62.100 -0.091 0.000 1.141 384 T CB -0.057 68.802 68.868 -0.014 0.000 0.905 384 T HN 0.446 nan 8.240 nan 0.000 0.535 385 L N 4.425 125.599 121.223 -0.081 0.000 2.312 385 L HA 0.459 4.799 4.340 0.000 0.000 0.281 385 L C 0.428 177.324 176.870 0.043 0.000 1.070 385 L CA -0.725 54.103 54.840 -0.020 0.000 0.805 385 L CB 0.783 42.780 42.059 -0.104 0.000 1.174 385 L HN 0.610 nan 8.230 nan 0.000 0.434 386 N N 2.560 121.314 118.700 0.091 0.000 2.335 386 N HA 0.447 5.187 4.740 0.000 0.000 0.304 386 N C -2.691 172.883 175.510 0.105 0.000 1.135 386 N CA -1.493 51.636 53.050 0.131 0.000 0.817 386 N CB 1.559 40.184 38.487 0.230 0.000 1.294 386 N HN 0.308 nan 8.380 nan 0.000 0.497 387 P HA 0.025 nan 4.420 nan 0.000 0.262 387 P C 0.690 178.046 177.300 0.093 0.000 1.182 387 P CA 1.111 64.264 63.100 0.090 0.000 0.761 387 P CB 0.445 32.200 31.700 0.092 0.000 0.795 388 G N 2.143 110.988 108.800 0.076 0.000 2.254 388 G HA2 -0.184 3.776 3.960 0.000 0.000 0.225 388 G HA3 -0.184 3.776 3.960 0.000 0.000 0.225 388 G C 0.011 174.944 174.900 0.056 0.000 1.003 388 G CA -0.328 44.826 45.100 0.090 0.000 0.622 388 G HN 0.497 nan 8.290 nan 0.000 0.507 389 D N 1.086 121.513 120.400 0.044 0.000 2.400 389 D HA 0.548 5.188 4.640 0.000 0.000 0.238 389 D C 0.814 177.175 176.300 0.102 0.000 1.157 389 D CA 0.719 54.758 54.000 0.065 0.000 0.889 389 D CB 0.616 41.510 40.800 0.156 0.000 1.199 389 D HN 0.404 nan 8.370 nan 0.000 0.436 390 M N 1.197 120.878 119.600 0.135 0.000 2.457 390 M HA 0.476 4.956 4.480 0.000 0.000 0.300 390 M C -0.704 175.716 176.300 0.199 0.000 1.141 390 M CA -0.548 54.829 55.300 0.128 0.000 0.901 390 M CB 2.401 35.066 32.600 0.108 0.000 1.687 390 M HN 0.090 nan 8.290 nan 0.000 0.449 391 I N 2.094 122.745 120.570 0.136 0.000 2.439 391 I HA 0.526 4.696 4.170 0.000 0.000 0.283 391 I C -0.272 175.901 176.117 0.094 0.000 1.023 391 I CA -0.799 60.578 61.300 0.129 0.000 1.100 391 I CB 1.755 39.786 38.000 0.053 0.000 1.238 391 I HN 0.765 nan 8.210 nan 0.000 0.445 392 A N 3.688 126.551 122.820 0.072 0.000 2.302 392 A HA 0.413 4.733 4.320 0.000 0.000 0.295 392 A C 1.109 178.743 177.584 0.083 0.000 1.235 392 A CA -0.321 51.756 52.037 0.066 0.000 0.876 392 A CB 0.043 19.062 19.000 0.032 0.000 1.133 392 A HN 0.835 nan 8.150 nan 0.000 0.533 393 T N 0.104 114.730 114.554 0.120 0.000 3.129 393 T HA 0.473 4.823 4.350 0.000 0.000 0.251 393 T C 0.967 175.795 174.700 0.213 0.000 1.117 393 T CA 0.624 62.810 62.100 0.143 0.000 1.034 393 T CB -0.570 68.375 68.868 0.128 0.000 0.968 393 T HN 2.355 nan 8.240 nan 0.000 0.526 394 G N -0.446 108.496 108.800 0.237 0.000 2.434 394 G HA2 0.246 4.206 3.960 0.000 0.000 0.671 394 G HA3 0.246 4.206 3.960 0.000 0.000 0.671 394 G C -0.790 174.296 174.900 0.311 0.000 1.280 394 G CA -0.445 44.842 45.100 0.311 0.000 0.975 394 G HN 0.545 nan 8.290 nan 0.000 0.510 395 T N 1.863 116.504 114.554 0.145 0.000 2.909 395 T HA 0.800 5.150 4.350 0.000 0.000 0.299 395 T C -2.532 171.793 174.700 -0.626 0.000 1.073 395 T CA -0.674 61.280 62.100 -0.243 0.000 0.999 395 T CB 2.309 71.153 68.868 -0.040 0.000 1.098 395 T HN 0.587 nan 8.240 nan 0.000 0.477 396 P HA 0.321 nan 4.420 nan 0.000 0.279 396 P C -0.501 176.663 177.300 -0.226 0.000 1.282 396 P CA -0.479 62.192 63.100 -0.715 0.000 0.788 396 P CB 0.396 31.736 31.700 -0.600 0.000 1.139 397 K N -1.482 118.866 120.400 -0.088 0.000 2.286 397 K HA 0.441 4.761 4.320 0.000 0.000 0.256 397 K C 1.159 177.739 176.600 -0.034 0.000 0.999 397 K CA 0.368 56.634 56.287 -0.036 0.000 0.908 397 K CB -1.042 31.461 32.500 0.005 0.000 0.981 397 K HN 1.085 nan 8.250 nan 0.000 0.500 398 G N -0.093 108.699 108.800 -0.013 0.000 2.337 398 G HA2 -0.126 3.834 3.960 0.000 0.000 0.134 398 G HA3 -0.126 3.834 3.960 0.000 0.000 0.134 398 G C -0.340 174.634 174.900 0.123 0.000 1.052 398 G CA -0.489 44.633 45.100 0.035 0.000 0.737 398 G HN 0.394 nan 8.290 nan 0.000 0.485 399 L N 1.221 122.430 121.223 -0.022 0.000 2.312 399 L HA 0.791 5.132 4.340 0.000 0.000 0.281 399 L C 0.787 177.521 176.870 -0.226 0.000 1.070 399 L CA -0.100 54.593 54.840 -0.244 0.000 0.805 399 L CB 1.598 43.382 42.059 -0.458 0.000 1.174 399 L HN 0.559 nan 8.230 nan 0.000 0.434 400 S N -0.199 115.194 115.700 -0.512 0.000 2.596 400 S HA 0.335 4.805 4.470 0.000 0.000 0.270 400 S C -1.147 173.167 174.600 -0.476 0.000 1.155 400 S CA -1.103 56.935 58.200 -0.271 0.000 0.827 400 S CB 2.067 65.262 63.200 -0.008 0.000 1.130 400 S HN 0.615 nan 8.310 nan 0.000 0.467 401 D N 0.341 120.512 120.400 -0.383 0.000 2.399 401 D HA 0.455 5.095 4.640 0.000 0.000 0.241 401 D C -0.084 176.110 176.300 -0.177 0.000 1.133 401 D CA 0.071 53.826 54.000 -0.408 0.000 0.890 401 D CB 1.043 41.696 40.800 -0.245 0.000 1.201 401 D HN 0.865 nan 8.370 nan 0.000 0.432 402 V N 1.249 121.066 119.914 -0.162 0.000 2.876 402 V HA 0.797 4.917 4.120 0.000 0.000 0.312 402 V C -0.220 175.820 176.094 -0.091 0.000 1.085 402 V CA -0.920 61.343 62.300 -0.063 0.000 0.945 402 V CB 1.184 33.008 31.823 0.001 0.000 1.017 402 V HN 0.533 nan 8.190 nan 0.000 0.428 403 V N -0.167 119.715 119.914 -0.052 0.000 3.102 403 V HA 0.837 4.957 4.120 0.000 0.000 0.312 403 V C -2.951 173.117 176.094 -0.042 0.000 1.135 403 V CA -2.901 59.365 62.300 -0.056 0.000 1.022 403 V CB 1.882 33.684 31.823 -0.036 0.000 1.056 403 V HN 0.751 nan 8.190 nan 0.000 0.436 404 P HA 0.316 nan 4.420 nan 0.000 0.262 404 P C 0.978 178.269 177.300 -0.015 0.000 1.182 404 P CA 2.055 65.136 63.100 -0.032 0.000 0.761 404 P CB 0.614 32.297 31.700 -0.029 0.000 0.795 405 G N 2.146 110.941 108.800 -0.008 0.000 2.258 405 G HA2 -0.204 3.756 3.960 0.000 0.000 0.233 405 G HA3 -0.204 3.756 3.960 0.000 0.000 0.233 405 G C 0.036 174.942 174.900 0.011 0.000 1.006 405 G CA -0.255 44.846 45.100 0.002 0.000 0.620 405 G HN 0.510 nan 8.290 nan 0.000 0.511 406 D N 1.232 121.639 120.400 0.012 0.000 2.455 406 D HA 0.412 5.052 4.640 0.000 0.000 0.241 406 D C 0.535 176.863 176.300 0.046 0.000 1.138 406 D CA 0.480 54.498 54.000 0.031 0.000 0.877 406 D CB 0.971 41.792 40.800 0.034 0.000 1.187 406 D HN 0.547 nan 8.370 nan 0.000 0.451 407 E N 2.207 122.441 120.200 0.057 0.000 2.173 407 E HA 0.283 4.633 4.350 0.000 0.000 0.249 407 E C -1.205 175.450 176.600 0.092 0.000 0.923 407 E CA -0.684 55.756 56.400 0.066 0.000 0.754 407 E CB 0.465 30.192 29.700 0.044 0.000 1.177 407 E HN 0.073 nan 8.360 nan 0.000 0.430 408 V N 4.649 124.640 119.914 0.127 0.000 2.470 408 V HA 0.152 4.272 4.120 0.000 0.000 0.276 408 V C 0.015 176.175 176.094 0.109 0.000 1.040 408 V CA -0.389 61.998 62.300 0.145 0.000 1.008 408 V CB 1.068 33.049 31.823 0.262 0.000 0.990 408 V HN 0.418 nan 8.190 nan 0.000 0.477 409 V N 6.080 126.053 119.914 0.099 0.000 2.487 409 V HA 0.506 4.626 4.120 0.000 0.000 0.298 409 V C -0.155 175.983 176.094 0.072 0.000 1.028 409 V CA -0.692 61.670 62.300 0.103 0.000 0.860 409 V CB 1.936 33.840 31.823 0.134 0.000 0.991 409 V HN 0.719 nan 8.190 nan 0.000 0.427 410 V N 1.681 121.607 119.914 0.020 0.000 2.483 410 V HA 0.811 4.931 4.120 0.000 0.000 0.295 410 V C -0.474 175.630 176.094 0.018 0.000 1.035 410 V CA -0.522 61.759 62.300 -0.032 0.000 0.896 410 V CB 1.666 33.445 31.823 -0.074 0.000 0.986 410 V HN 0.979 nan 8.190 nan 0.000 0.447 411 E N 2.698 122.905 120.200 0.013 0.000 2.275 411 E HA 0.683 5.033 4.350 0.000 0.000 0.270 411 E C -2.004 174.604 176.600 0.013 0.000 0.882 411 E CA -0.668 55.760 56.400 0.046 0.000 0.758 411 E CB 2.586 32.365 29.700 0.131 0.000 1.195 411 E HN 0.689 nan 8.360 nan 0.000 0.419 412 V N 4.541 124.463 119.914 0.013 0.000 2.376 412 V HA 0.144 4.264 4.120 0.000 0.000 0.287 412 V C -0.149 175.944 176.094 -0.001 0.000 1.015 412 V CA -0.825 61.474 62.300 -0.001 0.000 0.834 412 V CB 1.354 33.174 31.823 -0.004 0.000 1.001 412 V HN 0.833 nan 8.190 nan 0.000 0.428 413 E N 4.328 124.525 120.200 -0.004 0.000 3.490 413 E HA -0.077 4.273 4.350 0.000 0.000 0.232 413 E C 1.305 177.893 176.600 -0.019 0.000 0.943 413 E CA 1.171 57.567 56.400 -0.007 0.000 0.933 413 E CB -0.452 29.239 29.700 -0.015 0.000 0.890 413 E HN 1.258 nan 8.360 nan 0.000 0.576 414 G N 2.263 111.059 108.800 -0.008 0.000 2.184 414 G HA2 -0.302 3.658 3.960 0.000 0.000 0.264 414 G HA3 -0.302 3.658 3.960 0.000 0.000 0.264 414 G C 0.602 175.499 174.900 -0.005 0.000 0.975 414 G CA 0.257 45.352 45.100 -0.010 0.000 0.642 414 G HN 0.510 nan 8.290 nan 0.000 0.536 415 V N -0.774 119.140 119.914 0.000 0.000 2.854 415 V HA 0.715 4.835 4.120 0.000 0.000 0.236 415 V C 1.433 177.544 176.094 0.029 0.000 1.157 415 V CA 1.745 64.056 62.300 0.019 0.000 1.187 415 V CB 0.618 32.449 31.823 0.013 0.000 0.949 415 V HN 1.621 nan 8.190 nan 0.000 0.488 416 G N -0.214 108.601 108.800 0.026 0.000 2.356 416 G HA2 0.514 4.474 3.960 0.000 0.000 0.294 416 G HA3 0.514 4.474 3.960 0.000 0.000 0.294 416 G C -1.738 173.182 174.900 0.032 0.000 1.423 416 G CA -0.764 44.354 45.100 0.031 0.000 0.806 416 G HN 0.153 nan 8.290 nan 0.000 0.527 417 R N -0.325 120.195 120.500 0.033 0.000 2.480 417 R HA 0.688 5.029 4.340 0.000 0.000 0.306 417 R C -1.679 174.642 176.300 0.036 0.000 0.958 417 R CA -0.785 55.336 56.100 0.036 0.000 0.861 417 R CB 1.526 31.843 30.300 0.028 0.000 1.171 417 R HN 0.552 nan 8.270 nan 0.000 0.445 418 L N 5.593 126.839 121.223 0.038 0.000 2.372 418 L HA 0.424 4.764 4.340 0.000 0.000 0.273 418 L C -1.554 175.341 176.870 0.041 0.000 0.989 418 L CA -0.547 54.315 54.840 0.036 0.000 0.841 418 L CB 1.944 44.020 42.059 0.028 0.000 1.225 418 L HN 0.371 nan 8.230 nan 0.000 0.414 419 V N 4.747 124.688 119.914 0.045 0.000 2.439 419 V HA 0.572 4.693 4.120 0.000 0.000 0.282 419 V C -0.127 176.009 176.094 0.070 0.000 1.039 419 V CA -0.511 61.821 62.300 0.053 0.000 0.913 419 V CB 1.466 33.312 31.823 0.039 0.000 0.983 419 V HN 0.872 nan 8.190 nan 0.000 0.460 420 N N 3.546 122.305 118.700 0.098 0.000 2.262 420 N HA 0.609 5.349 4.740 0.000 0.000 0.295 420 N C -1.064 174.516 175.510 0.117 0.000 1.161 420 N CA -0.817 52.313 53.050 0.134 0.000 0.767 420 N CB 2.248 40.882 38.487 0.244 0.000 1.499 420 N HN 0.608 nan 8.380 nan 0.000 0.476 421 R N 2.110 122.664 120.500 0.090 0.000 2.502 421 R HA 0.478 4.818 4.340 0.000 0.000 0.300 421 R C -0.580 175.737 176.300 0.029 0.000 0.984 421 R CA -0.778 55.356 56.100 0.056 0.000 0.882 421 R CB 1.170 31.493 30.300 0.037 0.000 1.180 421 R HN 0.506 nan 8.270 nan 0.000 0.444 422 I N 4.193 124.765 120.570 0.002 0.000 2.638 422 I HA 0.176 4.346 4.170 0.000 0.000 0.286 422 I C 0.755 176.848 176.117 -0.039 0.000 1.088 422 I CA -0.036 61.230 61.300 -0.057 0.000 1.397 422 I CB 1.016 38.958 38.000 -0.095 0.000 1.414 422 I HN 0.393 nan 8.210 nan 0.000 0.566 423 V N 2.209 122.093 119.914 -0.050 0.000 3.158 423 V HA 0.774 4.894 4.120 0.000 0.000 0.311 423 V C -0.073 175.998 176.094 -0.039 0.000 1.181 423 V CA -0.813 61.468 62.300 -0.032 0.000 1.054 423 V CB 1.616 33.429 31.823 -0.017 0.000 1.085 423 V HN 0.832 nan 8.190 nan 0.000 0.446 424 S N -0.251 115.434 115.700 -0.025 0.000 2.693 424 S HA 0.436 4.906 4.470 0.000 0.000 0.276 424 S C 0.694 175.285 174.600 -0.014 0.000 1.192 424 S CA -0.056 58.130 58.200 -0.022 0.000 0.994 424 S CB 1.170 64.361 63.200 -0.015 0.000 1.012 424 S HN 0.842 nan 8.310 nan 0.000 0.550 425 E N 0.483 120.678 120.200 -0.009 0.000 2.118 425 E HA -0.236 4.114 4.350 0.000 0.000 0.195 425 E C 1.697 178.297 176.600 0.001 0.000 0.992 425 E CA 1.569 57.969 56.400 -0.000 0.000 0.804 425 E CB -0.188 29.517 29.700 0.008 0.000 0.741 425 E HN 0.834 nan 8.360 nan 0.000 0.458 426 E N 0.644 120.844 120.200 -0.000 0.000 2.106 426 E HA -0.123 4.227 4.350 0.000 0.000 0.192 426 E C 1.937 178.537 176.600 0.000 0.000 0.984 426 E CA 1.564 57.964 56.400 0.001 0.000 0.806 426 E CB -0.146 29.555 29.700 0.001 0.000 0.750 426 E HN 0.038 nan 8.360 nan 0.000 0.458 427 T N -0.288 114.265 114.554 -0.002 0.000 2.904 427 T HA 0.008 4.358 4.350 0.000 0.000 0.267 427 T C 1.644 176.344 174.700 0.000 0.000 1.059 427 T CA 1.088 63.187 62.100 -0.001 0.000 1.137 427 T CB -0.227 68.639 68.868 -0.003 0.000 0.879 427 T HN 0.328 nan 8.240 nan 0.000 0.467 428 A N 1.775 124.595 122.820 -0.000 0.000 2.016 428 A HA 0.085 4.405 4.320 0.000 0.000 0.217 428 A C 1.355 178.941 177.584 0.003 0.000 1.162 428 A CA 0.442 52.480 52.037 0.002 0.000 0.662 428 A CB -0.233 18.767 19.000 0.001 0.000 0.812 428 A HN 0.654 nan 8.150 nan 0.000 0.450 429 K N 0.000 120.402 120.400 0.003 0.000 2.780 429 K HA 0.000 4.320 4.320 0.000 0.000 0.191 429 K CA 0.000 56.289 56.287 0.003 0.000 0.838 429 K CB 0.000 32.502 32.500 0.003 0.000 1.064 429 K HN 0.000 nan 8.250 nan 0.000 0.543