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_A 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 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.332 55.300 0.054 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 K N 0.287 120.720 120.400 0.055 0.000 2.397 2 K HA 0.585 4.903 4.320 -0.004 0.000 0.202 2 K C 0.616 177.234 176.600 0.029 0.000 1.022 2 K CA 0.391 56.717 56.287 0.064 0.000 1.141 2 K CB 0.520 33.071 32.500 0.084 0.000 0.857 2 K HN 0.303 nan 8.250 nan 0.000 0.514 3 G N 0.711 109.519 108.800 0.014 0.000 2.557 3 G HA2 0.205 4.163 3.960 -0.004 0.000 0.292 3 G HA3 0.205 4.163 3.960 -0.004 0.000 0.292 3 G C -0.776 174.086 174.900 -0.064 0.000 1.237 3 G CA -0.527 44.568 45.100 -0.007 0.000 0.978 3 G HN 0.096 nan 8.290 nan 0.000 0.498 4 T N 0.977 115.462 114.554 -0.116 0.000 2.916 4 T HA 0.242 4.589 4.350 -0.004 0.000 0.303 4 T C 0.221 174.752 174.700 -0.282 0.000 1.025 4 T CA 0.232 62.157 62.100 -0.292 0.000 1.142 4 T CB 0.549 69.124 68.868 -0.489 0.000 0.947 4 T HN 0.119 nan 8.240 nan 0.000 0.544 5 I N 4.464 124.851 120.570 -0.305 0.000 2.330 5 I HA 0.340 4.507 4.170 -0.004 0.000 0.286 5 I C -0.133 175.819 176.117 -0.276 0.000 1.025 5 I CA -0.730 60.471 61.300 -0.167 0.000 1.197 5 I CB -0.155 37.801 38.000 -0.073 0.000 1.358 5 I HN 0.515 nan 8.210 nan 0.000 0.467 6 F N 4.066 123.967 119.950 -0.081 0.000 2.368 6 F HA 0.743 5.267 4.527 -0.004 0.000 0.315 6 F C 0.735 176.451 175.800 -0.139 0.000 1.145 6 F CA -0.384 57.555 58.000 -0.101 0.000 1.095 6 F CB 1.229 40.150 39.000 -0.132 0.000 1.286 6 F HN 0.506 nan 8.300 nan 0.000 0.530 7 A N 0.523 123.311 122.820 -0.054 0.000 2.594 7 A HA 0.638 4.956 4.320 -0.004 0.000 0.295 7 A C -1.890 175.606 177.584 -0.147 0.000 1.071 7 A CA -0.711 51.129 52.037 -0.329 0.000 0.685 7 A CB 1.498 19.778 19.000 -1.200 0.000 1.285 7 A HN 0.612 nan 8.150 nan 0.000 0.405 8 V N 1.285 121.206 119.914 0.012 0.000 2.483 8 V HA 0.782 4.900 4.120 -0.004 0.000 0.295 8 V C 0.414 176.622 176.094 0.190 0.000 1.035 8 V CA 0.252 62.543 62.300 -0.016 0.000 0.896 8 V CB 1.239 32.914 31.823 -0.247 0.000 0.986 8 V HN 1.811 nan 8.190 nan 0.000 0.447 9 A N 5.242 128.207 122.820 0.242 0.000 2.281 9 A HA 0.785 5.103 4.320 -0.004 0.000 0.329 9 A C 0.408 177.872 177.584 -0.199 0.000 1.122 9 A CA -0.559 51.593 52.037 0.192 0.000 0.850 9 A CB 0.722 19.875 19.000 0.255 0.000 1.207 9 A HN 1.514 nan 8.150 nan 0.000 0.495 10 L N -0.422 120.595 121.223 -0.344 0.000 3.843 10 L HA -0.228 4.109 4.340 -0.004 0.000 0.411 10 L C 0.896 177.596 176.870 -0.283 0.000 1.205 10 L CA 0.691 55.256 54.840 -0.457 0.000 0.945 10 L CB -1.519 40.123 42.059 -0.694 0.000 1.929 10 L HN 0.876 nan 8.230 nan 0.000 0.934 11 N N -0.723 117.872 118.700 -0.175 0.000 2.236 11 N HA 0.002 4.740 4.740 -0.004 0.000 0.196 11 N C 0.333 175.795 175.510 -0.080 0.000 1.114 11 N CA 0.196 53.165 53.050 -0.135 0.000 0.859 11 N CB 0.334 38.764 38.487 -0.095 0.000 0.982 11 N HN 0.439 nan 8.380 nan 0.000 0.493 12 H N 0.639 119.607 119.070 -0.170 0.000 2.476 12 H HA 0.307 4.861 4.556 -0.004 0.000 0.328 12 H C 0.660 175.915 175.328 -0.121 0.000 1.073 12 H CA -0.270 55.683 56.048 -0.159 0.000 1.229 12 H CB 1.064 30.655 29.762 -0.284 0.000 1.432 12 H HN 0.025 nan 8.280 nan 0.000 0.477 13 R N 1.690 122.083 120.500 -0.178 0.000 2.127 13 R HA -0.155 4.183 4.340 -0.004 0.000 0.238 13 R C 2.186 178.517 176.300 0.051 0.000 1.134 13 R CA 1.571 57.631 56.100 -0.066 0.000 0.975 13 R CB 0.077 30.312 30.300 -0.108 0.000 0.865 13 R HN 0.635 nan 8.270 nan 0.000 0.447 14 S N 0.444 116.283 115.700 0.233 0.000 2.383 14 S HA -0.287 4.181 4.470 -0.004 0.000 0.229 14 S C 2.016 176.661 174.600 0.075 0.000 1.030 14 S CA 1.464 59.757 58.200 0.154 0.000 1.002 14 S CB -0.162 63.126 63.200 0.148 0.000 0.829 14 S HN 0.403 nan 8.310 nan 0.000 0.467 15 Q N 0.420 120.265 119.800 0.075 0.000 2.163 15 Q HA 0.193 4.530 4.340 -0.004 0.000 0.198 15 Q C 2.208 178.242 176.000 0.056 0.000 0.954 15 Q CA 0.719 56.568 55.803 0.077 0.000 0.851 15 Q CB -0.182 28.546 28.738 -0.017 0.000 0.928 15 Q HN 0.616 nan 8.270 nan 0.000 0.459 16 L N 0.760 121.976 121.223 -0.012 0.000 2.046 16 L HA -0.222 4.116 4.340 -0.004 0.000 0.208 16 L C 1.822 178.673 176.870 -0.031 0.000 1.077 16 L CA 1.191 56.014 54.840 -0.029 0.000 0.747 16 L CB -0.389 41.644 42.059 -0.044 0.000 0.896 16 L HN 0.268 nan 8.230 nan 0.000 0.432 17 D N 0.126 120.516 120.400 -0.017 0.000 2.097 17 D HA -0.134 4.504 4.640 -0.004 0.000 0.197 17 D C 2.242 178.504 176.300 -0.063 0.000 0.984 17 D CA 1.512 55.493 54.000 -0.032 0.000 0.826 17 D CB -0.091 40.699 40.800 -0.017 0.000 0.973 17 D HN 0.267 nan 8.370 nan 0.000 0.460 18 A N -0.231 122.563 122.820 -0.044 0.000 1.978 18 A HA -0.162 4.156 4.320 -0.004 0.000 0.220 18 A C 1.655 179.072 177.584 -0.278 0.000 1.170 18 A CA 1.072 53.038 52.037 -0.117 0.000 0.636 18 A CB -0.926 18.040 19.000 -0.058 0.000 0.810 18 A HN 0.308 nan 8.150 nan 0.000 0.448 19 W N -0.494 120.547 121.300 -0.432 0.000 3.278 19 W HA 0.221 4.880 4.660 -0.001 0.000 0.308 19 W C 2.086 178.100 176.519 -0.841 0.000 1.253 19 W CA 0.247 57.102 57.345 -0.816 0.000 1.759 19 W CB -0.014 28.548 29.460 -1.497 0.000 1.093 19 W HN 0.532 nan 8.180 nan 0.000 0.648 20 Q N 0.999 120.636 119.800 -0.271 0.000 2.096 20 Q HA -0.305 4.032 4.340 -0.004 0.000 0.208 20 Q C 1.685 177.646 176.000 -0.065 0.000 0.993 20 Q CA 2.340 58.070 55.803 -0.123 0.000 0.862 20 Q CB 0.091 28.791 28.738 -0.063 0.000 0.915 20 Q HN 0.227 nan 8.270 nan 0.000 0.416 21 E N -0.125 120.014 120.200 -0.102 0.000 2.007 21 E HA -0.147 4.201 4.350 -0.004 0.000 0.194 21 E C 1.856 178.467 176.600 0.019 0.000 0.999 21 E CA 1.425 57.798 56.400 -0.044 0.000 0.811 21 E CB -0.387 29.267 29.700 -0.077 0.000 0.762 21 E HN 0.493 nan 8.360 nan 0.000 0.450 22 A N 0.321 123.116 122.820 -0.042 0.000 1.997 22 A HA -0.212 4.106 4.320 -0.004 0.000 0.221 22 A C 1.766 179.620 177.584 0.450 0.000 1.172 22 A CA 1.514 53.643 52.037 0.154 0.000 0.645 22 A CB -0.897 18.151 19.000 0.080 0.000 0.813 22 A HN 0.306 nan 8.150 nan 0.000 0.454 23 F N -0.496 119.561 119.950 0.177 0.000 2.699 23 F HA 0.006 4.531 4.527 -0.004 0.000 0.298 23 F C 2.187 178.107 175.800 0.200 0.000 1.154 23 F CA 0.629 58.737 58.000 0.181 0.000 1.457 23 F CB -0.394 38.676 39.000 0.117 0.000 1.106 23 F HN 0.280 nan 8.300 nan 0.000 0.585 24 Q N -0.401 119.583 119.800 0.307 0.000 2.384 24 Q HA 0.086 4.423 4.340 -0.004 0.000 0.207 24 Q C 0.600 176.699 176.000 0.166 0.000 0.904 24 Q CA 0.408 56.329 55.803 0.197 0.000 0.933 24 Q CB 0.428 29.240 28.738 0.123 0.000 1.077 24 Q HN 0.347 nan 8.270 nan 0.000 0.522 25 Q N -0.256 119.667 119.800 0.204 0.000 2.297 25 Q HA 0.387 4.724 4.340 -0.004 0.000 0.269 25 Q C -0.232 175.840 176.000 0.120 0.000 1.051 25 Q CA -0.546 55.339 55.803 0.137 0.000 0.869 25 Q CB 1.217 30.021 28.738 0.110 0.000 1.346 25 Q HN -0.101 nan 8.270 nan 0.000 0.457 26 S N 3.003 118.709 115.700 0.011 0.000 2.558 26 S HA 0.062 4.530 4.470 -0.004 0.000 0.288 26 S C -1.461 173.017 174.600 -0.203 0.000 1.318 26 S CA -0.450 57.681 58.200 -0.115 0.000 1.056 26 S CB 0.119 63.248 63.200 -0.119 0.000 0.853 26 S HN 0.454 nan 8.310 nan 0.000 0.505 27 P HA 0.147 nan 4.420 nan 0.000 0.262 27 P C 0.098 177.010 177.300 -0.647 0.000 1.304 27 P CA 0.278 62.957 63.100 -0.702 0.000 0.859 27 P CB 0.058 30.991 31.700 -1.279 0.000 1.310 28 Y N 1.077 121.273 120.300 -0.172 0.000 2.286 28 Y HA -0.058 4.489 4.550 -0.004 0.000 0.293 28 Y C 2.471 178.335 175.900 -0.060 0.000 1.124 28 Y CA 1.142 59.128 58.100 -0.190 0.000 1.178 28 Y CB -0.298 38.103 38.460 -0.098 0.000 1.010 28 Y HN -0.110 nan 8.280 nan 0.000 0.536 29 K N -0.755 119.725 120.400 0.133 0.000 6.796 29 K HA -0.311 4.006 4.320 -0.004 0.000 0.469 29 K C -0.113 176.579 176.600 0.153 0.000 0.368 29 K CA 1.150 57.499 56.287 0.103 0.000 1.945 29 K CB -1.622 30.909 32.500 0.052 0.000 0.693 29 K HN 0.329 nan 8.250 nan 0.000 0.773 30 A N 0.443 123.378 122.820 0.190 0.000 2.539 30 A HA 0.688 5.006 4.320 -0.004 0.000 0.296 30 A C -2.888 174.849 177.584 0.254 0.000 1.073 30 A CA -1.189 50.961 52.037 0.188 0.000 0.700 30 A CB 1.737 20.812 19.000 0.125 0.000 1.296 30 A HN 0.067 nan 8.150 nan 0.000 0.405 31 P HA 0.290 nan 4.420 nan 0.000 0.269 31 P C -2.555 174.660 177.300 -0.141 0.000 1.217 31 P CA -0.708 62.435 63.100 0.073 0.000 0.783 31 P CB -0.439 31.305 31.700 0.073 0.000 0.898 32 P HA 0.013 nan 4.420 nan 0.000 0.261 32 P C 0.191 177.316 177.300 -0.291 0.000 1.183 32 P CA 0.570 63.243 63.100 -0.711 0.000 0.761 32 P CB 0.213 31.317 31.700 -0.994 0.000 0.785 33 K N 0.384 120.691 120.400 -0.156 0.000 2.426 33 K HA 0.144 4.462 4.320 -0.004 0.000 0.193 33 K C 0.574 177.109 176.600 -0.109 0.000 1.028 33 K CA 0.569 56.800 56.287 -0.093 0.000 1.047 33 K CB 0.405 32.886 32.500 -0.033 0.000 0.821 33 K HN 0.425 nan 8.250 nan 0.000 0.513 34 T N -0.672 113.788 114.554 -0.157 0.000 2.769 34 T HA 0.473 4.821 4.350 -0.004 0.000 0.306 34 T C -1.670 172.894 174.700 -0.226 0.000 1.400 34 T CA -0.805 61.214 62.100 -0.135 0.000 1.007 34 T CB 1.397 70.215 68.868 -0.083 0.000 1.392 34 T HN 0.066 nan 8.240 nan 0.000 0.500 35 A N 1.292 123.973 122.820 -0.232 0.000 2.462 35 A HA 0.556 4.874 4.320 -0.004 0.000 0.243 35 A C -0.134 177.067 177.584 -0.638 0.000 1.076 35 A CA -0.151 51.568 52.037 -0.530 0.000 0.773 35 A CB 0.043 18.572 19.000 -0.785 0.000 1.010 35 A HN 0.620 nan 8.150 nan 0.000 0.493 36 V N 2.719 122.243 119.914 -0.650 0.000 2.333 36 V HA 0.257 4.374 4.120 -0.004 0.000 0.274 36 V C -0.550 175.401 176.094 -0.238 0.000 1.028 36 V CA -0.171 61.923 62.300 -0.344 0.000 0.851 36 V CB -0.163 31.461 31.823 -0.332 0.000 1.000 36 V HN 0.865 nan 8.190 nan 0.000 0.456 37 W N 5.345 126.830 121.300 0.309 0.000 2.516 37 W HA 0.781 5.439 4.660 -0.003 0.000 0.343 37 W C -0.212 176.650 176.519 0.571 0.000 1.094 37 W CA -0.720 56.840 57.345 0.359 0.000 1.250 37 W CB 1.551 31.186 29.460 0.293 0.000 1.308 37 W HN 0.589 nan 8.180 nan 0.000 0.588 38 F N -0.285 120.002 119.950 0.561 0.000 2.692 38 F HA 0.856 5.381 4.527 -0.003 0.000 0.320 38 F C -1.494 174.477 175.800 0.285 0.000 1.123 38 F CA -2.182 56.026 58.000 0.346 0.000 0.961 38 F CB 0.901 40.017 39.000 0.193 0.000 1.383 38 F HN 0.146 nan 8.300 nan 0.000 0.483 39 I N 1.827 122.572 120.570 0.291 0.000 2.545 39 I HA 0.362 4.529 4.170 -0.004 0.000 0.292 39 I C -0.976 175.203 176.117 0.104 0.000 1.040 39 I CA -1.077 60.242 61.300 0.031 0.000 1.068 39 I CB 2.279 40.242 38.000 -0.061 0.000 1.251 39 I HN 0.408 nan 8.210 nan 0.000 0.424 40 K N 6.757 127.164 120.400 0.011 0.000 2.299 40 K HA 0.406 4.724 4.320 -0.004 0.000 0.268 40 K C -2.503 174.080 176.600 -0.029 0.000 1.075 40 K CA -1.670 54.663 56.287 0.076 0.000 0.936 40 K CB 1.141 33.709 32.500 0.115 0.000 1.228 40 K HN 0.259 nan 8.250 nan 0.000 0.454 41 P HA 0.124 nan 4.420 nan 0.000 0.275 41 P C 0.498 177.737 177.300 -0.102 0.000 1.266 41 P CA -0.391 62.622 63.100 -0.145 0.000 0.793 41 P CB 0.745 32.324 31.700 -0.202 0.000 1.074 42 R N 1.403 121.790 120.500 -0.188 0.000 2.200 42 R HA -0.150 4.188 4.340 -0.004 0.000 0.234 42 R C 1.394 177.750 176.300 0.093 0.000 1.127 42 R CA 1.704 57.712 56.100 -0.152 0.000 0.989 42 R CB -1.161 28.807 30.300 -0.552 0.000 0.869 42 R HN 0.435 nan 8.270 nan 0.000 0.459 43 N N 1.604 120.355 118.700 0.085 0.000 2.381 43 N HA -0.152 4.585 4.740 -0.004 0.000 0.182 43 N C 1.463 177.065 175.510 0.153 0.000 1.025 43 N CA 1.731 54.897 53.050 0.193 0.000 0.888 43 N CB -0.362 38.193 38.487 0.114 0.000 0.965 43 N HN 0.489 nan 8.380 nan 0.000 0.438 44 T N -1.719 112.907 114.554 0.121 0.000 3.014 44 T HA 0.106 4.453 4.350 -0.004 0.000 0.263 44 T C 0.957 175.752 174.700 0.159 0.000 1.078 44 T CA -0.043 62.146 62.100 0.147 0.000 1.135 44 T CB -0.504 68.460 68.868 0.160 0.000 0.895 44 T HN -0.052 nan 8.240 nan 0.000 0.480 45 V N 4.212 124.213 119.914 0.146 0.000 2.439 45 V HA 0.448 4.566 4.120 -0.004 0.000 0.271 45 V C 0.312 176.485 176.094 0.132 0.000 1.040 45 V CA -0.712 61.667 62.300 0.132 0.000 1.002 45 V CB -0.309 31.583 31.823 0.114 0.000 1.000 45 V HN 0.593 nan 8.190 nan 0.000 0.477 46 I N 2.201 122.839 120.570 0.113 0.000 3.042 46 I HA 1.009 5.177 4.170 -0.004 0.000 0.310 46 I C 0.417 176.583 176.117 0.081 0.000 1.117 46 I CA -0.805 60.551 61.300 0.093 0.000 1.003 46 I CB 2.207 40.262 38.000 0.091 0.000 1.228 46 I HN 0.533 nan 8.210 nan 0.000 0.443 47 G N 0.498 109.338 108.800 0.067 0.000 2.557 47 G HA2 0.418 4.376 3.960 -0.004 0.000 0.302 47 G HA3 0.418 4.376 3.960 -0.004 0.000 0.302 47 G C -0.551 174.384 174.900 0.058 0.000 1.311 47 G CA -0.691 44.447 45.100 0.062 0.000 1.030 47 G HN 1.009 nan 8.290 nan 0.000 0.509 48 C N -0.527 118.806 119.300 0.055 0.000 2.611 48 C HA 0.466 4.924 4.460 -0.004 0.000 0.416 48 C C 1.966 176.983 174.990 0.044 0.000 1.366 48 C CA 1.298 60.346 59.018 0.051 0.000 1.761 48 C CB -0.689 27.081 27.740 0.051 0.000 2.619 48 C HN 2.239 nan 8.230 nan 0.000 0.606 49 G N 3.906 112.731 108.800 0.042 0.000 2.225 49 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.254 49 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.254 49 G C -0.018 174.905 174.900 0.039 0.000 0.988 49 G CA 0.529 45.651 45.100 0.037 0.000 0.625 49 G HN 0.922 nan 8.290 nan 0.000 0.527 50 E N 2.019 122.246 120.200 0.045 0.000 2.331 50 E HA 0.405 4.753 4.350 -0.004 0.000 0.272 50 E C -2.174 174.461 176.600 0.059 0.000 1.036 50 E CA -1.674 54.755 56.400 0.048 0.000 0.864 50 E CB 1.253 30.983 29.700 0.051 0.000 1.035 50 E HN 0.221 nan 8.360 nan 0.000 0.408 51 P HA 0.139 nan 4.420 nan 0.000 0.277 51 P C -0.534 176.828 177.300 0.103 0.000 1.240 51 P CA 0.019 63.164 63.100 0.075 0.000 0.798 51 P CB 0.648 32.390 31.700 0.070 0.000 0.979 52 I N 3.559 124.202 120.570 0.122 0.000 2.306 52 I HA 0.240 4.408 4.170 -0.004 0.000 0.288 52 I C -2.174 174.074 176.117 0.219 0.000 1.036 52 I CA -2.544 58.857 61.300 0.169 0.000 1.221 52 I CB 1.231 39.299 38.000 0.114 0.000 1.385 52 I HN 0.074 nan 8.210 nan 0.000 0.472 53 P HA 0.054 nan 4.420 nan 0.000 0.276 53 P C -0.802 176.685 177.300 0.312 0.000 1.243 53 P CA -0.047 63.188 63.100 0.224 0.000 0.768 53 P CB 0.299 32.087 31.700 0.145 0.000 0.856 54 F N 6.755 126.791 119.950 0.144 0.000 2.405 54 F HA 0.448 4.973 4.527 -0.004 0.000 0.355 54 F C -2.222 173.648 175.800 0.117 0.000 1.121 54 F CA -2.847 55.246 58.000 0.155 0.000 1.112 54 F CB 1.195 40.252 39.000 0.096 0.000 1.126 54 F HN 0.206 nan 8.300 nan 0.000 0.481 55 P HA 0.126 nan 4.420 nan 0.000 0.287 55 P C -1.275 176.002 177.300 -0.039 0.000 1.294 55 P CA -0.370 62.675 63.100 -0.093 0.000 0.776 55 P CB 1.365 32.973 31.700 -0.153 0.000 0.889 56 Q N 2.276 122.159 119.800 0.137 0.000 2.394 56 Q HA 0.498 4.836 4.340 -0.004 0.000 0.248 56 Q C 0.983 177.045 176.000 0.102 0.000 0.992 56 Q CA 1.342 57.272 55.803 0.211 0.000 0.888 56 Q CB 0.372 29.258 28.738 0.246 0.000 1.257 56 Q HN 0.761 nan 8.270 nan 0.000 0.462 57 G N 1.115 109.993 108.800 0.130 0.000 2.191 57 G HA2 0.110 4.067 3.960 -0.004 0.000 0.090 57 G HA3 0.110 4.067 3.960 -0.004 0.000 0.090 57 G C -1.158 173.785 174.900 0.071 0.000 1.980 57 G CA -0.006 45.132 45.100 0.064 0.000 1.116 57 G HN 0.717 nan 8.290 nan 0.000 0.313 58 E N -0.123 120.111 120.200 0.058 0.000 6.778 58 E HA 0.121 4.469 4.350 -0.004 0.000 0.254 58 E C -0.936 175.680 176.600 0.028 0.000 0.954 58 E CA 0.120 56.517 56.400 -0.005 0.000 1.438 58 E CB -0.511 29.144 29.700 -0.074 0.000 0.922 58 E HN 0.669 nan 8.360 nan 0.000 0.430 59 K N 2.915 123.328 120.400 0.021 0.000 2.213 59 K HA 0.718 5.036 4.320 -0.004 0.000 0.270 59 K C -0.895 175.711 176.600 0.010 0.000 1.002 59 K CA -0.682 55.647 56.287 0.069 0.000 0.868 59 K CB 1.137 33.673 32.500 0.059 0.000 1.093 59 K HN 0.183 nan 8.250 nan 0.000 0.454 60 V N 5.748 125.687 119.914 0.042 0.000 2.680 60 V HA 0.479 4.597 4.120 -0.004 0.000 0.309 60 V C -0.545 175.557 176.094 0.013 0.000 1.052 60 V CA -0.951 61.333 62.300 -0.028 0.000 0.908 60 V CB 1.653 33.398 31.823 -0.131 0.000 1.001 60 V HN 0.700 nan 8.190 nan 0.000 0.431 61 L N 2.621 123.814 121.223 -0.050 0.000 2.385 61 L HA 0.550 4.888 4.340 -0.004 0.000 0.273 61 L C 0.327 177.157 176.870 -0.066 0.000 0.990 61 L CA -0.353 54.471 54.840 -0.028 0.000 0.821 61 L CB 2.079 44.130 42.059 -0.013 0.000 1.279 61 L HN 0.687 nan 8.230 nan 0.000 0.412 62 S N 1.207 116.891 115.700 -0.027 0.000 2.589 62 S HA 0.499 4.967 4.470 -0.004 0.000 0.265 62 S C 0.484 175.090 174.600 0.010 0.000 1.342 62 S CA 0.263 58.453 58.200 -0.017 0.000 1.005 62 S CB 0.823 64.036 63.200 0.021 0.000 0.909 62 S HN 0.850 nan 8.310 nan 0.000 0.555 63 G N 1.485 110.310 108.800 0.041 0.000 4.632 63 G HA2 0.564 4.522 3.960 -0.004 0.000 0.244 63 G HA3 0.564 4.522 3.960 -0.004 0.000 0.244 63 G C -0.179 174.815 174.900 0.156 0.000 1.070 63 G CA 0.067 45.218 45.100 0.085 0.000 0.791 63 G HN 1.001 nan 8.290 nan 0.000 0.544 64 A N 0.724 123.656 122.820 0.187 0.000 2.584 64 A HA 0.589 4.907 4.320 -0.004 0.000 0.239 64 A C 0.710 178.519 177.584 0.375 0.000 1.043 64 A CA 1.394 53.563 52.037 0.220 0.000 0.756 64 A CB 0.498 19.610 19.000 0.188 0.000 0.963 64 A HN 0.991 nan 8.150 nan 0.000 0.511 65 T N 0.467 115.167 114.554 0.243 0.000 2.653 65 T HA 0.509 4.857 4.350 -0.004 0.000 0.306 65 T C -1.215 173.526 174.700 0.068 0.000 1.426 65 T CA 0.302 62.591 62.100 0.315 0.000 1.008 65 T CB 0.831 69.929 68.868 0.383 0.000 1.692 65 T HN 1.711 nan 8.240 nan 0.000 0.483 66 V N 0.630 120.592 119.914 0.079 0.000 2.914 66 V HA 0.960 5.078 4.120 -0.004 0.000 0.314 66 V C -1.006 175.175 176.094 0.145 0.000 1.084 66 V CA -0.146 62.157 62.300 0.006 0.000 0.963 66 V CB 1.565 33.315 31.823 -0.121 0.000 1.025 66 V HN 1.317 nan 8.190 nan 0.000 0.432 67 A N 5.237 128.164 122.820 0.178 0.000 2.355 67 A HA 0.814 5.132 4.320 -0.004 0.000 0.317 67 A C -0.835 176.904 177.584 0.258 0.000 1.094 67 A CA -0.674 51.484 52.037 0.202 0.000 0.764 67 A CB 1.330 20.416 19.000 0.143 0.000 1.230 67 A HN 1.643 nan 8.150 nan 0.000 0.448 68 L N 1.330 122.682 121.223 0.215 0.000 2.349 68 L HA 0.668 5.006 4.340 -0.004 0.000 0.275 68 L C -0.660 176.185 176.870 -0.042 0.000 1.115 68 L CA -0.023 54.824 54.840 0.012 0.000 0.820 68 L CB 0.095 42.183 42.059 0.048 0.000 1.135 68 L HN 0.404 nan 8.230 nan 0.000 0.445 69 I N 4.360 124.840 120.570 -0.150 0.000 2.362 69 I HA 0.314 4.482 4.170 -0.004 0.000 0.289 69 I C 0.004 176.073 176.117 -0.080 0.000 0.994 69 I CA -0.683 60.578 61.300 -0.066 0.000 1.158 69 I CB 1.469 39.443 38.000 -0.044 0.000 1.315 69 I HN 0.435 nan 8.210 nan 0.000 0.451 70 V N 6.104 126.001 119.914 -0.028 0.000 2.572 70 V HA 0.252 4.370 4.120 -0.004 0.000 0.291 70 V C 1.370 177.460 176.094 -0.006 0.000 1.039 70 V CA 0.338 62.632 62.300 -0.009 0.000 1.055 70 V CB 1.100 32.928 31.823 0.009 0.000 0.969 70 V HN 1.022 nan 8.190 nan 0.000 0.482 71 G N 4.528 113.325 108.800 -0.005 0.000 2.833 71 G HA2 0.203 4.161 3.960 -0.004 0.000 0.210 71 G HA3 0.203 4.161 3.960 -0.004 0.000 0.210 71 G C 0.333 175.221 174.900 -0.020 0.000 1.139 71 G CA 0.148 45.234 45.100 -0.023 0.000 0.771 71 G HN 0.724 nan 8.290 nan 0.000 0.535 72 K N -1.015 119.392 120.400 0.013 0.000 2.575 72 K HA 0.444 4.761 4.320 -0.004 0.000 0.279 72 K C -1.141 175.529 176.600 0.116 0.000 0.969 72 K CA -0.795 55.503 56.287 0.019 0.000 0.868 72 K CB 0.446 32.905 32.500 -0.068 0.000 1.457 72 K HN -0.159 nan 8.250 nan 0.000 0.426 73 T N 1.196 115.801 114.554 0.086 0.000 2.765 73 T HA 0.154 4.502 4.350 -0.004 0.000 0.275 73 T C -0.080 174.709 174.700 0.148 0.000 1.007 73 T CA 0.537 62.688 62.100 0.084 0.000 1.175 73 T CB -0.092 68.808 68.868 0.052 0.000 0.993 73 T HN 0.584 nan 8.240 nan 0.000 0.510 74 A N 4.213 127.051 122.820 0.030 0.000 2.316 74 A HA 0.584 4.902 4.320 -0.004 0.000 0.324 74 A C 0.352 177.816 177.584 -0.200 0.000 1.375 74 A CA -0.685 51.275 52.037 -0.129 0.000 0.882 74 A CB 0.648 19.544 19.000 -0.173 0.000 1.152 74 A HN 0.693 nan 8.150 nan 0.000 0.512 75 T N 2.586 117.020 114.554 -0.200 0.000 2.847 75 T HA 0.415 4.762 4.350 -0.004 0.000 0.291 75 T C -0.250 174.329 174.700 -0.202 0.000 0.998 75 T CA -0.581 61.412 62.100 -0.179 0.000 0.967 75 T CB 0.748 69.558 68.868 -0.096 0.000 0.954 75 T HN 0.682 nan 8.240 nan 0.000 0.441 76 K N 1.215 121.487 120.400 -0.214 0.000 3.150 76 K HA -0.122 4.196 4.320 -0.004 0.000 0.267 76 K C -0.150 176.318 176.600 -0.220 0.000 1.028 76 K CA -0.099 56.081 56.287 -0.178 0.000 0.753 76 K CB -1.646 30.790 32.500 -0.106 0.000 1.288 76 K HN 0.441 nan 8.250 nan 0.000 0.473 77 V N 1.482 121.199 119.914 -0.328 0.000 2.599 77 V HA -0.028 4.090 4.120 -0.004 0.000 0.300 77 V C 1.243 177.203 176.094 -0.224 0.000 1.034 77 V CA 0.318 62.361 62.300 -0.427 0.000 1.115 77 V CB 0.549 32.029 31.823 -0.573 0.000 0.934 77 V HN 0.251 nan 8.190 nan 0.000 0.485 78 R N 3.703 124.113 120.500 -0.149 0.000 2.490 78 R HA 0.173 4.511 4.340 -0.004 0.000 0.280 78 R C 1.155 177.430 176.300 -0.041 0.000 1.077 78 R CA -0.372 55.689 56.100 -0.065 0.000 1.065 78 R CB 0.957 31.244 30.300 -0.023 0.000 1.003 78 R HN 0.739 nan 8.270 nan 0.000 0.470 79 E N 2.205 122.391 120.200 -0.024 0.000 2.049 79 E HA -0.283 4.065 4.350 -0.004 0.000 0.198 79 E C 1.639 178.250 176.600 0.018 0.000 1.007 79 E CA 1.806 58.204 56.400 -0.004 0.000 0.809 79 E CB 0.075 29.776 29.700 0.002 0.000 0.749 79 E HN 0.649 nan 8.360 nan 0.000 0.450 80 E N 0.874 121.087 120.200 0.020 0.000 2.333 80 E HA -0.216 4.132 4.350 -0.004 0.000 0.198 80 E C 0.451 177.081 176.600 0.050 0.000 1.007 80 E CA 1.117 57.536 56.400 0.032 0.000 0.845 80 E CB -0.016 29.699 29.700 0.025 0.000 0.766 80 E HN 0.222 nan 8.360 nan 0.000 0.507 81 D N 0.397 120.835 120.400 0.064 0.000 2.402 81 D HA 0.270 4.908 4.640 -0.004 0.000 0.216 81 D C 1.301 177.712 176.300 0.186 0.000 1.128 81 D CA 0.524 54.596 54.000 0.120 0.000 0.833 81 D CB 0.719 41.612 40.800 0.155 0.000 0.971 81 D HN 0.257 nan 8.370 nan 0.000 0.503 82 A N 1.091 123.984 122.820 0.121 0.000 1.933 82 A HA -0.096 4.222 4.320 -0.004 0.000 0.218 82 A C 2.299 179.988 177.584 0.174 0.000 1.175 82 A CA 1.804 53.920 52.037 0.133 0.000 0.628 82 A CB -0.394 18.648 19.000 0.070 0.000 0.814 82 A HN 0.247 nan 8.150 nan 0.000 0.444 83 A N 0.591 123.488 122.820 0.127 0.000 1.978 83 A HA -0.198 4.119 4.320 -0.004 0.000 0.220 83 A C 1.953 179.574 177.584 0.062 0.000 1.170 83 A CA 1.789 53.884 52.037 0.097 0.000 0.636 83 A CB -0.616 18.434 19.000 0.084 0.000 0.810 83 A HN 0.825 nan 8.150 nan 0.000 0.448 84 E N -1.905 118.335 120.200 0.066 0.000 2.347 84 E HA -0.169 4.178 4.350 -0.004 0.000 0.196 84 E C 0.966 177.442 176.600 -0.207 0.000 1.008 84 E CA 1.008 57.362 56.400 -0.076 0.000 0.852 84 E CB -0.330 29.292 29.700 -0.130 0.000 0.783 84 E HN 0.729 nan 8.360 nan 0.000 0.505 85 Y N 0.432 120.711 120.300 -0.034 0.000 2.458 85 Y HA 0.363 4.911 4.550 -0.004 0.000 0.256 85 Y C 0.435 176.295 175.900 -0.067 0.000 1.159 85 Y CA -0.259 57.812 58.100 -0.048 0.000 1.261 85 Y CB 0.696 39.124 38.460 -0.052 0.000 1.119 85 Y HN -0.033 nan 8.280 nan 0.000 0.524 86 I N 0.146 120.737 120.570 0.036 0.000 2.330 86 I HA 0.255 4.423 4.170 -0.004 0.000 0.289 86 I C 0.974 177.025 176.117 -0.110 0.000 1.001 86 I CA -0.463 60.793 61.300 -0.075 0.000 1.193 86 I CB 1.678 39.598 38.000 -0.133 0.000 1.345 86 I HN 0.065 nan 8.210 nan 0.000 0.461 87 A N 4.965 127.718 122.820 -0.112 0.000 2.015 87 A HA 0.388 4.706 4.320 -0.004 0.000 0.219 87 A C 1.153 178.673 177.584 -0.107 0.000 1.163 87 A CA 1.363 53.348 52.037 -0.087 0.000 0.646 87 A CB -0.207 18.759 19.000 -0.056 0.000 0.806 87 A HN 0.925 nan 8.150 nan 0.000 0.448 88 G N -3.184 105.483 108.800 -0.222 0.000 2.367 88 G HA2 0.422 4.380 3.960 -0.004 0.000 0.272 88 G HA3 0.422 4.380 3.960 -0.004 0.000 0.272 88 G C -1.501 173.112 174.900 -0.478 0.000 1.271 88 G CA -0.527 44.437 45.100 -0.226 0.000 0.893 88 G HN 0.254 nan 8.290 nan 0.000 0.485 89 Y N -0.404 119.974 120.300 0.130 0.000 2.553 89 Y HA 0.785 5.333 4.550 -0.004 0.000 0.347 89 Y C 0.353 176.485 175.900 0.388 0.000 1.019 89 Y CA -0.187 58.068 58.100 0.258 0.000 1.032 89 Y CB 2.615 41.296 38.460 0.369 0.000 1.284 89 Y HN 1.130 nan 8.280 nan 0.000 0.466 90 A N 2.319 125.424 122.820 0.476 0.000 2.486 90 A HA 0.706 5.024 4.320 -0.004 0.000 0.300 90 A C -1.492 176.165 177.584 0.122 0.000 1.048 90 A CA -0.765 51.472 52.037 0.333 0.000 0.696 90 A CB 1.089 20.211 19.000 0.203 0.000 1.278 90 A HN 0.758 nan 8.150 nan 0.000 0.405 91 L N 1.192 122.409 121.223 -0.009 0.000 2.461 91 L HA 0.507 4.845 4.340 -0.004 0.000 0.272 91 L C 0.742 177.612 176.870 0.001 0.000 1.197 91 L CA 0.295 55.047 54.840 -0.147 0.000 0.836 91 L CB 1.096 43.054 42.059 -0.168 0.000 1.105 91 L HN 0.972 nan 8.230 nan 0.000 0.477 92 A N 2.683 125.512 122.820 0.014 0.000 2.568 92 A HA 0.658 4.976 4.320 -0.004 0.000 0.291 92 A C -1.396 176.236 177.584 0.080 0.000 1.159 92 A CA -0.618 51.459 52.037 0.065 0.000 0.679 92 A CB 1.831 20.886 19.000 0.091 0.000 1.285 92 A HN 0.589 nan 8.150 nan 0.000 0.428 93 N N 0.769 119.526 118.700 0.095 0.000 2.571 93 N HA 0.253 4.991 4.740 -0.004 0.000 0.286 93 N C -2.023 173.551 175.510 0.106 0.000 1.138 93 N CA -0.247 52.859 53.050 0.093 0.000 0.859 93 N CB 1.729 40.252 38.487 0.061 0.000 1.414 93 N HN 0.656 nan 8.380 nan 0.000 0.529 94 D N 3.240 123.724 120.400 0.140 0.000 2.551 94 D HA 0.098 4.736 4.640 -0.004 0.000 0.223 94 D C -0.186 176.164 176.300 0.083 0.000 1.144 94 D CA -0.102 54.005 54.000 0.178 0.000 1.025 94 D CB 0.036 41.000 40.800 0.273 0.000 1.085 94 D HN 0.137 nan 8.370 nan 0.000 0.506 95 V N 2.350 122.251 119.914 -0.021 0.000 2.673 95 V HA 0.288 4.406 4.120 -0.004 0.000 0.303 95 V C 0.655 176.587 176.094 -0.269 0.000 1.046 95 V CA 0.121 62.245 62.300 -0.292 0.000 1.126 95 V CB 0.945 32.387 31.823 -0.636 0.000 0.934 95 V HN 0.542 nan 8.190 nan 0.000 0.487 96 S N 4.128 119.685 115.700 -0.239 0.000 2.547 96 S HA 0.610 5.078 4.470 -0.004 0.000 0.270 96 S C -0.876 173.734 174.600 0.017 0.000 1.150 96 S CA -0.823 57.385 58.200 0.013 0.000 0.850 96 S CB 1.094 64.311 63.200 0.029 0.000 1.118 96 S HN 0.542 nan 8.310 nan 0.000 0.461 97 L N 2.617 123.905 121.223 0.109 0.000 2.476 97 L HA 0.375 4.712 4.340 -0.004 0.000 0.255 97 L C -2.032 174.838 176.870 -0.000 0.000 1.218 97 L CA -1.943 52.918 54.840 0.035 0.000 0.819 97 L CB -0.188 41.879 42.059 0.013 0.000 1.119 97 L HN 0.484 nan 8.230 nan 0.000 0.485 98 P HA -0.053 nan 4.420 nan 0.000 0.264 98 P C -0.995 176.292 177.300 -0.022 0.000 1.179 98 P CA 0.336 63.439 63.100 0.005 0.000 0.763 98 P CB 0.280 31.992 31.700 0.019 0.000 0.806 99 E N 2.156 122.346 120.200 -0.018 0.000 1.892 99 E HA 0.010 4.358 4.350 -0.004 0.000 0.271 99 E C 0.441 177.043 176.600 0.005 0.000 1.146 99 E CA 0.101 56.414 56.400 -0.145 0.000 1.096 99 E CB -0.113 29.501 29.700 -0.144 0.000 1.155 99 E HN 0.486 nan 8.360 nan 0.000 0.458 100 E N 0.619 120.835 120.200 0.026 0.000 2.318 100 E HA -0.002 4.346 4.350 -0.004 0.000 0.193 100 E C 0.471 177.274 176.600 0.338 0.000 0.998 100 E CA 0.248 56.761 56.400 0.189 0.000 0.859 100 E CB 0.556 30.320 29.700 0.106 0.000 0.812 100 E HN 0.081 nan 8.360 nan 0.000 0.492 101 S N -1.167 114.593 115.700 0.100 0.000 2.541 101 S HA 0.375 4.842 4.470 -0.004 0.000 0.271 101 S C -1.103 173.396 174.600 -0.168 0.000 1.133 101 S CA -0.709 57.623 58.200 0.220 0.000 0.876 101 S CB 0.631 63.975 63.200 0.240 0.000 1.105 101 S HN 0.060 nan 8.310 nan 0.000 0.470 102 F N 2.656 122.733 119.950 0.212 0.000 2.683 102 F HA 0.341 4.865 4.527 -0.004 0.000 0.306 102 F C 0.998 176.942 175.800 0.241 0.000 1.102 102 F CA -0.329 57.672 58.000 0.002 0.000 1.244 102 F CB 0.151 38.913 39.000 -0.396 0.000 1.029 102 F HN 0.748 nan 8.300 nan 0.000 0.545 103 Y N 0.839 121.317 120.300 0.296 0.000 2.138 103 Y HA 0.201 4.749 4.550 -0.002 0.000 0.286 103 Y C 1.282 177.261 175.900 0.132 0.000 1.115 103 Y CA 1.230 59.375 58.100 0.075 0.000 1.105 103 Y CB 0.093 38.464 38.460 -0.148 0.000 1.004 103 Y HN -0.343 nan 8.280 nan 0.000 0.494 104 R N 1.224 121.738 120.500 0.023 0.000 2.500 104 R HA 0.293 4.631 4.340 -0.004 0.000 0.275 104 R C -2.559 173.788 176.300 0.078 0.000 1.051 104 R CA -2.838 53.226 56.100 -0.060 0.000 1.088 104 R CB -0.477 29.816 30.300 -0.012 0.000 1.063 104 R HN 0.105 nan 8.270 nan 0.000 0.511 105 P HA -0.001 nan 4.420 nan 0.000 0.266 105 P C -0.659 176.482 177.300 -0.265 0.000 1.195 105 P CA 0.293 63.256 63.100 -0.228 0.000 0.768 105 P CB 0.540 32.216 31.700 -0.040 0.000 0.838 106 A N 4.145 126.634 122.820 -0.552 0.000 3.157 106 A HA 0.153 4.471 4.320 -0.004 0.000 0.276 106 A C 1.240 178.676 177.584 -0.247 0.000 1.524 106 A CA -0.181 51.641 52.037 -0.357 0.000 1.236 106 A CB -1.137 17.603 19.000 -0.432 0.000 1.173 106 A HN 0.388 nan 8.150 nan 0.000 0.595 107 I N 0.238 120.724 120.570 -0.141 0.000 2.235 107 I HA -0.145 4.023 4.170 -0.004 0.000 0.241 107 I C 2.105 178.148 176.117 -0.122 0.000 1.085 107 I CA 1.397 62.682 61.300 -0.025 0.000 1.378 107 I CB -1.076 37.006 38.000 0.135 0.000 1.076 107 I HN 0.501 nan 8.210 nan 0.000 0.415 108 K N 1.089 121.229 120.400 -0.434 0.000 2.152 108 K HA -0.101 4.217 4.320 -0.004 0.000 0.206 108 K C 2.116 178.523 176.600 -0.323 0.000 1.048 108 K CA 1.477 57.328 56.287 -0.727 0.000 0.933 108 K CB -0.143 31.848 32.500 -0.849 0.000 0.721 108 K HN 0.307 nan 8.250 nan 0.000 0.447 109 A N 1.223 123.926 122.820 -0.195 0.000 1.970 109 A HA -0.078 4.240 4.320 -0.004 0.000 0.216 109 A C 1.664 179.288 177.584 0.067 0.000 1.170 109 A CA 1.182 53.176 52.037 -0.071 0.000 0.645 109 A CB 0.106 19.047 19.000 -0.097 0.000 0.816 109 A HN 0.136 nan 8.150 nan 0.000 0.447 110 K N -2.169 118.248 120.400 0.027 0.000 2.464 110 K HA 0.163 4.480 4.320 -0.004 0.000 0.206 110 K C 0.230 176.944 176.600 0.191 0.000 1.186 110 K CA 0.277 56.657 56.287 0.155 0.000 0.990 110 K CB 0.646 33.147 32.500 0.001 0.000 1.003 110 K HN 0.394 nan 8.250 nan 0.000 0.562 111 C N 1.954 121.305 119.300 0.085 0.000 2.668 111 C HA 0.315 4.773 4.460 -0.004 0.000 0.301 111 C C 0.674 175.662 174.990 -0.003 0.000 1.351 111 C CA -0.745 58.330 59.018 0.096 0.000 1.757 111 C CB -1.224 26.605 27.740 0.149 0.000 2.179 111 C HN 0.244 nan 8.230 nan 0.000 0.586 112 R N 1.782 122.113 120.500 -0.282 0.000 2.641 112 R HA 0.176 4.514 4.340 -0.004 0.000 0.269 112 R C -0.392 175.698 176.300 -0.350 0.000 1.074 112 R CA -0.159 55.620 56.100 -0.535 0.000 1.133 112 R CB 0.363 29.825 30.300 -1.396 0.000 1.029 112 R HN 0.306 nan 8.270 nan 0.000 0.488 113 D N 0.729 121.010 120.400 -0.200 0.000 2.533 113 D HA 0.047 4.685 4.640 -0.004 0.000 0.236 113 D C 1.244 177.605 176.300 0.101 0.000 1.137 113 D CA 1.497 55.483 54.000 -0.023 0.000 0.867 113 D CB 0.531 41.323 40.800 -0.012 0.000 1.170 113 D HN 0.763 nan 8.370 nan 0.000 0.474 114 G N 1.744 110.648 108.800 0.172 0.000 2.155 114 G HA2 -0.331 3.627 3.960 -0.004 0.000 0.257 114 G HA3 -0.331 3.627 3.960 -0.004 0.000 0.257 114 G C 0.633 175.762 174.900 0.383 0.000 0.983 114 G CA -0.268 44.975 45.100 0.238 0.000 0.676 114 G HN 0.422 nan 8.290 nan 0.000 0.528 115 F N -0.046 119.949 119.950 0.075 0.000 2.769 115 F HA 0.421 4.946 4.527 -0.004 0.000 0.304 115 F C 1.635 177.493 175.800 0.097 0.000 1.158 115 F CA -0.560 57.488 58.000 0.079 0.000 1.398 115 F CB 0.123 39.166 39.000 0.072 0.000 1.094 115 F HN 0.277 nan 8.300 nan 0.000 0.553 116 C N 2.157 121.597 119.300 0.235 0.000 3.465 116 C HA 0.429 4.887 4.460 -0.004 0.000 0.193 116 C C -2.474 172.592 174.990 0.126 0.000 1.515 116 C CA -2.176 56.942 59.018 0.168 0.000 1.340 116 C CB -1.198 26.639 27.740 0.161 0.000 1.928 116 C HN -0.056 nan 8.230 nan 0.000 0.510 117 P HA 0.152 nan 4.420 nan 0.000 0.261 117 P C -0.490 176.861 177.300 0.086 0.000 1.173 117 P CA 0.909 64.062 63.100 0.089 0.000 0.760 117 P CB 0.346 32.090 31.700 0.072 0.000 0.783 118 I N 1.996 122.616 120.570 0.083 0.000 2.619 118 I HA 0.642 4.810 4.170 -0.004 0.000 0.292 118 I C 0.286 176.452 176.117 0.081 0.000 1.100 118 I CA -0.514 60.836 61.300 0.082 0.000 1.043 118 I CB 2.013 40.064 38.000 0.085 0.000 1.239 118 I HN 0.428 nan 8.210 nan 0.000 0.420 119 G N 4.448 113.301 108.800 0.087 0.000 2.736 119 G HA2 0.282 4.240 3.960 -0.004 0.000 0.229 119 G HA3 0.282 4.240 3.960 -0.004 0.000 0.229 119 G C -0.793 174.175 174.900 0.113 0.000 1.380 119 G CA -0.538 44.619 45.100 0.096 0.000 1.040 119 G HN 0.677 nan 8.290 nan 0.000 0.568 120 E N -0.367 119.908 120.200 0.126 0.000 2.384 120 E HA 0.224 4.572 4.350 -0.004 0.000 0.266 120 E C -0.273 176.418 176.600 0.152 0.000 1.012 120 E CA -0.059 56.413 56.400 0.119 0.000 0.901 120 E CB 0.324 30.089 29.700 0.108 0.000 0.967 120 E HN 0.195 nan 8.360 nan 0.000 0.435 121 T N 3.619 118.239 114.554 0.110 0.000 2.814 121 T HA 0.227 4.575 4.350 -0.004 0.000 0.297 121 T C -0.507 174.238 174.700 0.075 0.000 0.956 121 T CA -0.485 61.679 62.100 0.107 0.000 1.123 121 T CB 0.639 69.542 68.868 0.057 0.000 0.902 121 T HN 0.206 nan 8.240 nan 0.000 0.528 122 V N 2.505 122.463 119.914 0.073 0.000 2.555 122 V HA 0.604 4.722 4.120 -0.004 0.000 0.302 122 V C 0.491 176.580 176.094 -0.009 0.000 1.038 122 V CA -1.251 61.029 62.300 -0.033 0.000 0.887 122 V CB 1.678 33.355 31.823 -0.243 0.000 0.991 122 V HN 0.985 nan 8.190 nan 0.000 0.434 123 A N 6.040 128.847 122.820 -0.022 0.000 3.077 123 A HA 0.521 4.839 4.320 -0.004 0.000 0.255 123 A C 0.134 177.733 177.584 0.024 0.000 1.728 123 A CA -0.117 51.923 52.037 0.006 0.000 1.383 123 A CB -0.905 18.089 19.000 -0.009 0.000 1.097 123 A HN 0.752 nan 8.150 nan 0.000 0.634 124 L N -0.096 121.175 121.223 0.079 0.000 2.456 124 L HA 0.256 4.594 4.340 -0.004 0.000 0.257 124 L C 1.907 178.870 176.870 0.154 0.000 1.162 124 L CA -0.235 54.638 54.840 0.055 0.000 0.808 124 L CB 1.023 43.052 42.059 -0.050 0.000 1.136 124 L HN 0.506 nan 8.230 nan 0.000 0.466 125 S N 0.720 116.463 115.700 0.073 0.000 2.406 125 S HA -0.049 4.419 4.470 -0.004 0.000 0.228 125 S C 0.376 175.047 174.600 0.119 0.000 1.020 125 S CA 1.269 59.521 58.200 0.087 0.000 0.965 125 S CB -0.277 62.943 63.200 0.033 0.000 0.798 125 S HN 0.930 nan 8.310 nan 0.000 0.488 126 N N -1.696 117.016 118.700 0.019 0.000 3.227 126 N HA 0.271 5.008 4.740 -0.004 0.000 0.241 126 N C -0.901 174.418 175.510 -0.318 0.000 1.480 126 N CA -0.279 52.720 53.050 -0.085 0.000 0.886 126 N CB 1.509 39.985 38.487 -0.019 0.000 1.406 126 N HN 0.108 nan 8.380 nan 0.000 0.514 127 V N -3.698 115.988 119.914 -0.380 0.000 2.838 127 V HA 0.493 4.611 4.120 -0.004 0.000 0.363 127 V C -0.890 175.120 176.094 -0.140 0.000 1.324 127 V CA -0.691 61.432 62.300 -0.295 0.000 1.220 127 V CB -0.534 31.049 31.823 -0.398 0.000 1.328 127 V HN 0.546 nan 8.190 nan 0.000 0.595 128 D N 2.087 122.432 120.400 -0.092 0.000 2.424 128 D HA 0.205 4.843 4.640 -0.004 0.000 0.244 128 D C 0.714 176.987 176.300 -0.046 0.000 1.134 128 D CA 0.713 54.684 54.000 -0.049 0.000 0.881 128 D CB 0.423 41.206 40.800 -0.028 0.000 1.191 128 D HN 0.596 nan 8.370 nan 0.000 0.445 129 N N -0.386 118.292 118.700 -0.037 0.000 2.735 129 N HA -0.247 4.491 4.740 -0.004 0.000 0.248 129 N C -0.702 174.776 175.510 -0.052 0.000 1.083 129 N CA 0.016 53.046 53.050 -0.034 0.000 0.703 129 N CB -0.953 37.522 38.487 -0.021 0.000 1.005 129 N HN 0.281 nan 8.380 nan 0.000 0.550 130 L N 0.703 121.874 121.223 -0.086 0.000 2.276 130 L HA 0.365 4.703 4.340 -0.004 0.000 0.286 130 L C 0.057 176.799 176.870 -0.213 0.000 1.061 130 L CA 0.093 54.868 54.840 -0.109 0.000 0.807 130 L CB 1.218 43.211 42.059 -0.110 0.000 1.177 130 L HN 0.026 nan 8.230 nan 0.000 0.429 131 T N 6.705 121.142 114.554 -0.195 0.000 2.749 131 T HA 0.471 4.819 4.350 -0.004 0.000 0.295 131 T C 0.096 174.523 174.700 -0.455 0.000 0.936 131 T CA 0.066 61.944 62.100 -0.370 0.000 1.060 131 T CB 0.059 68.693 68.868 -0.390 0.000 0.904 131 T HN 0.376 nan 8.240 nan 0.000 0.500 132 I N 3.926 124.081 120.570 -0.692 0.000 2.354 132 I HA 0.376 4.543 4.170 -0.004 0.000 0.292 132 I C -0.739 175.118 176.117 -0.433 0.000 0.989 132 I CA -0.864 60.096 61.300 -0.566 0.000 1.188 132 I CB 0.876 38.355 38.000 -0.868 0.000 1.342 132 I HN 0.567 nan 8.210 nan 0.000 0.457 133 Y N 3.513 123.746 120.300 -0.113 0.000 2.446 133 Y HA 0.498 5.046 4.550 -0.003 0.000 0.338 133 Y C 0.395 176.312 175.900 0.028 0.000 1.055 133 Y CA -0.642 57.463 58.100 0.009 0.000 1.101 133 Y CB 2.072 40.537 38.460 0.007 0.000 1.221 133 Y HN 0.366 nan 8.280 nan 0.000 0.460 134 T N 2.786 117.479 114.554 0.232 0.000 2.824 134 T HA 0.427 4.775 4.350 -0.004 0.000 0.282 134 T C -0.851 173.933 174.700 0.140 0.000 0.993 134 T CA -0.986 61.207 62.100 0.156 0.000 0.967 134 T CB 0.972 69.919 68.868 0.133 0.000 0.960 134 T HN 0.509 nan 8.240 nan 0.000 0.441 135 E N 2.070 122.329 120.200 0.097 0.000 2.227 135 E HA 0.589 4.937 4.350 -0.004 0.000 0.268 135 E C -0.757 175.876 176.600 0.054 0.000 0.907 135 E CA -0.771 55.672 56.400 0.071 0.000 0.786 135 E CB 2.195 31.924 29.700 0.048 0.000 1.191 135 E HN 0.461 nan 8.360 nan 0.000 0.411 136 I N 2.818 123.415 120.570 0.045 0.000 2.447 136 I HA 0.197 4.365 4.170 -0.004 0.000 0.287 136 I C -0.360 175.772 176.117 0.026 0.000 1.023 136 I CA -0.727 60.594 61.300 0.035 0.000 1.083 136 I CB 1.469 39.489 38.000 0.034 0.000 1.245 136 I HN 0.542 nan 8.210 nan 0.000 0.434 137 N N 4.675 123.387 118.700 0.020 0.000 2.693 137 N HA -0.209 4.529 4.740 -0.004 0.000 0.249 137 N C 0.946 176.465 175.510 0.015 0.000 1.119 137 N CA 1.375 54.433 53.050 0.014 0.000 0.717 137 N CB -1.107 37.386 38.487 0.009 0.000 1.071 137 N HN 1.181 nan 8.380 nan 0.000 0.555 138 G N -0.760 108.050 108.800 0.018 0.000 2.159 138 G HA2 -0.367 3.591 3.960 -0.004 0.000 0.256 138 G HA3 -0.367 3.591 3.960 -0.004 0.000 0.256 138 G C 0.026 174.936 174.900 0.016 0.000 0.977 138 G CA 0.614 45.722 45.100 0.014 0.000 0.652 138 G HN 0.837 nan 8.290 nan 0.000 0.531 139 R N -0.295 120.219 120.500 0.024 0.000 2.604 139 R HA 0.635 4.973 4.340 -0.004 0.000 0.287 139 R C -3.094 173.234 176.300 0.047 0.000 0.970 139 R CA -2.337 53.781 56.100 0.030 0.000 0.946 139 R CB 1.353 31.669 30.300 0.028 0.000 1.127 139 R HN 0.028 nan 8.270 nan 0.000 0.473 140 P HA -0.031 nan 4.420 nan 0.000 0.264 140 P C -0.444 176.917 177.300 0.101 0.000 1.193 140 P CA 0.410 63.569 63.100 0.099 0.000 0.763 140 P CB 1.145 32.911 31.700 0.111 0.000 0.810 141 A N 2.554 125.443 122.820 0.116 0.000 2.140 141 A HA 0.290 4.607 4.320 -0.004 0.000 0.199 141 A C 0.181 177.816 177.584 0.085 0.000 1.416 141 A CA 0.593 52.681 52.037 0.086 0.000 1.018 141 A CB 0.107 19.148 19.000 0.069 0.000 1.117 141 A HN 0.518 nan 8.150 nan 0.000 0.480 142 D N -1.759 118.715 120.400 0.124 0.000 2.663 142 D HA 0.496 5.134 4.640 -0.004 0.000 0.233 142 D C -1.367 175.028 176.300 0.158 0.000 1.240 142 D CA -0.284 53.769 54.000 0.088 0.000 0.774 142 D CB 1.184 42.039 40.800 0.091 0.000 1.443 142 D HN 0.436 nan 8.370 nan 0.000 0.441 143 H N 0.068 119.173 119.070 0.058 0.000 3.038 143 H HA 0.714 5.268 4.556 -0.003 0.000 0.362 143 H C -1.431 173.928 175.328 0.053 0.000 1.167 143 H CA -0.947 55.033 56.048 -0.114 0.000 1.197 143 H CB 0.943 30.457 29.762 -0.413 0.000 1.840 143 H HN 0.538 nan 8.280 nan 0.000 0.540 144 W N 2.082 123.353 121.300 -0.048 0.000 3.025 144 W HA 0.546 5.204 4.660 -0.003 0.000 0.343 144 W C -1.845 174.690 176.519 0.027 0.000 1.246 144 W CA -0.771 56.580 57.345 0.010 0.000 1.178 144 W CB 1.716 31.164 29.460 -0.020 0.000 1.463 144 W HN 0.737 nan 8.180 nan 0.000 0.578 145 N N 0.748 119.668 118.700 0.367 0.000 2.296 145 N HA 0.147 4.885 4.740 -0.004 0.000 0.294 145 N C 0.954 176.587 175.510 0.205 0.000 1.033 145 N CA 0.198 53.286 53.050 0.063 0.000 0.839 145 N CB 2.605 41.132 38.487 0.066 0.000 1.395 145 N HN 0.495 nan 8.380 nan 0.000 0.479 146 T N 0.109 114.645 114.554 -0.030 0.000 2.946 146 T HA -0.100 4.248 4.350 -0.004 0.000 0.271 146 T C 1.656 176.406 174.700 0.083 0.000 1.104 146 T CA 1.148 63.312 62.100 0.107 0.000 1.114 146 T CB -0.107 68.747 68.868 -0.023 0.000 0.867 146 T HN 0.481 nan 8.240 nan 0.000 0.513 147 A N 1.833 124.676 122.820 0.038 0.000 2.125 147 A HA -0.040 4.278 4.320 -0.004 0.000 0.219 147 A C 1.920 179.493 177.584 -0.018 0.000 1.156 147 A CA 1.266 53.309 52.037 0.010 0.000 0.671 147 A CB -0.414 18.590 19.000 0.005 0.000 0.794 147 A HN 0.489 nan 8.150 nan 0.000 0.459 148 D N -0.388 119.989 120.400 -0.038 0.000 2.328 148 D HA 0.178 4.816 4.640 -0.004 0.000 0.226 148 D C 0.195 176.266 176.300 -0.381 0.000 1.066 148 D CA 0.141 54.007 54.000 -0.223 0.000 0.861 148 D CB 0.059 40.670 40.800 -0.314 0.000 0.912 148 D HN 0.392 nan 8.370 nan 0.000 0.521 149 L N 1.017 122.142 121.223 -0.164 0.000 2.371 149 L HA 0.159 4.497 4.340 -0.004 0.000 0.272 149 L C 1.908 178.726 176.870 -0.087 0.000 1.124 149 L CA -0.231 54.544 54.840 -0.109 0.000 0.816 149 L CB 1.428 43.520 42.059 0.055 0.000 1.129 149 L HN -0.150 nan 8.230 nan 0.000 0.448 150 Q N 2.378 122.122 119.800 -0.094 0.000 2.049 150 Q HA 0.002 4.340 4.340 -0.004 0.000 0.198 150 Q C 0.197 176.162 176.000 -0.057 0.000 0.971 150 Q CA 1.121 56.873 55.803 -0.084 0.000 0.833 150 Q CB 0.381 29.055 28.738 -0.107 0.000 0.896 150 Q HN 0.528 nan 8.270 nan 0.000 0.434 151 R N 2.078 122.548 120.500 -0.049 0.000 2.338 151 R HA 0.201 4.539 4.340 -0.004 0.000 0.317 151 R C -0.517 175.795 176.300 0.021 0.000 0.968 151 R CA -0.583 55.506 56.100 -0.018 0.000 0.849 151 R CB 0.970 31.252 30.300 -0.029 0.000 1.128 151 R HN 0.362 nan 8.270 nan 0.000 0.448 152 N N 2.054 120.774 118.700 0.034 0.000 2.366 152 N HA 0.105 4.843 4.740 -0.004 0.000 0.277 152 N C 0.773 176.338 175.510 0.092 0.000 1.275 152 N CA -0.135 52.950 53.050 0.058 0.000 0.964 152 N CB 0.245 38.758 38.487 0.044 0.000 1.167 152 N HN 0.447 nan 8.380 nan 0.000 0.568 153 A N -0.320 122.573 122.820 0.121 0.000 1.877 153 A HA 0.017 4.335 4.320 -0.004 0.000 0.216 153 A C 2.224 179.890 177.584 0.137 0.000 1.186 153 A CA 2.477 54.620 52.037 0.176 0.000 0.620 153 A CB -1.619 17.553 19.000 0.287 0.000 0.822 153 A HN 0.888 nan 8.150 nan 0.000 0.443 154 A N -0.754 122.135 122.820 0.115 0.000 1.908 154 A HA -0.260 4.057 4.320 -0.004 0.000 0.218 154 A C 2.124 179.739 177.584 0.052 0.000 1.181 154 A CA 1.909 53.992 52.037 0.077 0.000 0.627 154 A CB -0.619 18.421 19.000 0.067 0.000 0.818 154 A HN 0.662 nan 8.150 nan 0.000 0.445 155 Q N -0.612 119.222 119.800 0.056 0.000 2.119 155 Q HA -0.019 4.319 4.340 -0.004 0.000 0.201 155 Q C 2.058 178.107 176.000 0.083 0.000 0.972 155 Q CA 1.269 57.101 55.803 0.049 0.000 0.847 155 Q CB -0.278 28.482 28.738 0.036 0.000 0.903 155 Q HN 0.690 nan 8.270 nan 0.000 0.433 156 L N -0.087 121.210 121.223 0.123 0.000 2.056 156 L HA -0.195 4.143 4.340 -0.004 0.000 0.207 156 L C 2.263 179.226 176.870 0.155 0.000 1.078 156 L CA 0.538 55.524 54.840 0.244 0.000 0.749 156 L CB -0.402 41.819 42.059 0.269 0.000 0.901 156 L HN 0.274 nan 8.230 nan 0.000 0.433 157 L N -0.780 120.467 121.223 0.039 0.000 2.046 157 L HA -0.217 4.121 4.340 -0.004 0.000 0.208 157 L C 2.708 179.484 176.870 -0.157 0.000 1.077 157 L CA 1.956 56.742 54.840 -0.091 0.000 0.747 157 L CB -0.653 41.365 42.059 -0.068 0.000 0.896 157 L HN 0.174 nan 8.230 nan 0.000 0.432 158 S N -1.049 114.597 115.700 -0.090 0.000 2.368 158 S HA -0.126 4.341 4.470 -0.004 0.000 0.224 158 S C 2.126 176.671 174.600 -0.091 0.000 1.029 158 S CA 1.134 59.270 58.200 -0.107 0.000 0.988 158 S CB -0.409 62.758 63.200 -0.056 0.000 0.838 158 S HN 0.639 nan 8.310 nan 0.000 0.462 159 A N 0.975 123.800 122.820 0.008 0.000 1.930 159 A HA 0.039 4.357 4.320 -0.004 0.000 0.217 159 A C 2.124 179.699 177.584 -0.015 0.000 1.175 159 A CA 1.553 53.655 52.037 0.107 0.000 0.627 159 A CB -0.706 18.466 19.000 0.288 0.000 0.815 159 A HN 0.554 nan 8.150 nan 0.000 0.443 160 L N 0.504 121.539 121.223 -0.312 0.000 2.049 160 L HA -0.047 4.291 4.340 -0.004 0.000 0.203 160 L C 2.639 178.854 176.870 -1.091 0.000 1.074 160 L CA 2.646 56.867 54.840 -1.031 0.000 0.749 160 L CB -0.680 40.471 42.059 -1.513 0.000 0.907 160 L HN 0.436 nan 8.230 nan 0.000 0.439 161 S N -1.291 113.992 115.700 -0.696 0.000 2.537 161 S HA -0.185 4.283 4.470 -0.004 0.000 0.240 161 S C 1.857 176.200 174.600 -0.428 0.000 0.981 161 S CA 0.908 58.776 58.200 -0.553 0.000 0.948 161 S CB -0.792 62.160 63.200 -0.413 0.000 0.759 161 S HN 0.609 nan 8.310 nan 0.000 0.531 162 E N 1.281 121.258 120.200 -0.371 0.000 2.204 162 E HA -0.139 4.209 4.350 -0.004 0.000 0.195 162 E C 1.135 177.691 176.600 -0.074 0.000 0.990 162 E CA 1.356 57.663 56.400 -0.154 0.000 0.821 162 E CB -0.092 29.595 29.700 -0.021 0.000 0.750 162 E HN 0.901 nan 8.360 nan 0.000 0.477 163 F N -2.389 117.472 119.950 -0.147 0.000 2.912 163 F HA 0.542 5.067 4.527 -0.004 0.000 0.357 163 F C 0.161 175.888 175.800 -0.121 0.000 1.003 163 F CA -0.243 57.693 58.000 -0.107 0.000 1.132 163 F CB 0.070 39.023 39.000 -0.080 0.000 1.055 163 F HN 0.002 nan 8.300 nan 0.000 0.572 164 A N 1.544 123.913 122.820 -0.752 0.000 2.340 164 A HA 0.622 4.939 4.320 -0.004 0.000 0.297 164 A C -0.255 177.059 177.584 -0.449 0.000 1.195 164 A CA -0.444 51.286 52.037 -0.511 0.000 0.769 164 A CB 0.130 18.721 19.000 -0.681 0.000 1.163 164 A HN 0.154 nan 8.150 nan 0.000 0.472 165 T N 2.935 117.348 114.554 -0.236 0.000 2.916 165 T HA 0.368 4.716 4.350 -0.004 0.000 0.303 165 T C 0.042 174.642 174.700 -0.168 0.000 1.025 165 T CA 0.749 62.736 62.100 -0.188 0.000 1.142 165 T CB -0.162 68.649 68.868 -0.094 0.000 0.947 165 T HN 0.395 nan 8.240 nan 0.000 0.544 166 L N 4.513 125.632 121.223 -0.174 0.000 2.325 166 L HA 0.461 4.799 4.340 -0.004 0.000 0.278 166 L C 0.625 177.483 176.870 -0.021 0.000 1.023 166 L CA -0.700 54.088 54.840 -0.088 0.000 0.811 166 L CB 1.187 43.160 42.059 -0.143 0.000 1.249 166 L HN 0.511 nan 8.230 nan 0.000 0.431 167 N N 1.649 120.364 118.700 0.023 0.000 2.482 167 N HA 0.443 5.181 4.740 -0.004 0.000 0.279 167 N C -2.571 172.956 175.510 0.027 0.000 1.182 167 N CA -1.879 51.186 53.050 0.024 0.000 0.969 167 N CB 0.655 39.158 38.487 0.027 0.000 1.201 167 N HN 0.228 nan 8.380 nan 0.000 0.523 168 P HA 0.075 nan 4.420 nan 0.000 0.262 168 P C 0.770 178.082 177.300 0.020 0.000 1.182 168 P CA 0.853 63.964 63.100 0.018 0.000 0.761 168 P CB 0.249 31.955 31.700 0.011 0.000 0.795 169 G N 1.981 110.792 108.800 0.019 0.000 2.234 169 G HA2 -0.186 3.771 3.960 -0.004 0.000 0.235 169 G HA3 -0.186 3.771 3.960 -0.004 0.000 0.235 169 G C 0.129 175.048 174.900 0.031 0.000 0.997 169 G CA -0.285 44.828 45.100 0.023 0.000 0.623 169 G HN 0.480 nan 8.290 nan 0.000 0.514 170 D N 1.022 121.448 120.400 0.043 0.000 2.361 170 D HA 0.663 5.301 4.640 -0.004 0.000 0.239 170 D C 0.677 177.024 176.300 0.080 0.000 1.200 170 D CA 1.143 55.187 54.000 0.073 0.000 0.915 170 D CB 1.273 42.156 40.800 0.139 0.000 1.170 170 D HN 0.954 nan 8.370 nan 0.000 0.444 171 A N 0.549 123.440 122.820 0.120 0.000 2.515 171 A HA 0.750 5.068 4.320 -0.004 0.000 0.296 171 A C -1.015 176.666 177.584 0.162 0.000 1.094 171 A CA -0.651 51.449 52.037 0.105 0.000 0.718 171 A CB 1.236 20.284 19.000 0.081 0.000 1.307 171 A HN 0.457 nan 8.150 nan 0.000 0.408 172 I N 1.623 122.272 120.570 0.131 0.000 2.447 172 I HA 0.279 4.447 4.170 -0.004 0.000 0.287 172 I C -0.811 175.404 176.117 0.164 0.000 1.023 172 I CA -0.384 61.014 61.300 0.163 0.000 1.083 172 I CB 1.712 39.797 38.000 0.141 0.000 1.245 172 I HN 0.476 nan 8.210 nan 0.000 0.434 173 L N 6.246 127.554 121.223 0.141 0.000 2.360 173 L HA 0.260 4.598 4.340 -0.004 0.000 0.276 173 L C 1.173 178.147 176.870 0.174 0.000 1.121 173 L CA -0.358 54.567 54.840 0.141 0.000 0.845 173 L CB 0.965 43.080 42.059 0.093 0.000 1.143 173 L HN 0.646 nan 8.230 nan 0.000 0.452 174 L N 3.146 124.497 121.223 0.212 0.000 2.552 174 L HA 0.156 4.493 4.340 -0.004 0.000 0.227 174 L C 1.015 178.016 176.870 0.217 0.000 1.146 174 L CA 0.405 55.378 54.840 0.223 0.000 0.858 174 L CB -0.633 41.573 42.059 0.244 0.000 0.969 174 L HN 0.953 nan 8.230 nan 0.000 0.451 175 G N -0.028 108.904 108.800 0.221 0.000 2.440 175 G HA2 0.033 3.991 3.960 -0.004 0.000 0.684 175 G HA3 0.033 3.991 3.960 -0.004 0.000 0.684 175 G C -0.591 174.339 174.900 0.050 0.000 1.309 175 G CA -0.463 44.724 45.100 0.145 0.000 0.931 175 G HN 0.060 nan 8.290 nan 0.000 0.612 176 T N -0.853 113.606 114.554 -0.158 0.000 2.900 176 T HA 0.856 5.204 4.350 -0.004 0.000 0.303 176 T C -2.874 171.415 174.700 -0.686 0.000 1.142 176 T CA -1.201 60.600 62.100 -0.499 0.000 1.007 176 T CB 3.107 71.880 68.868 -0.158 0.000 1.156 176 T HN 0.707 nan 8.240 nan 0.000 0.490 177 P HA 0.177 nan 4.420 nan 0.000 0.274 177 P C 0.468 177.472 177.300 -0.493 0.000 1.256 177 P CA -0.285 62.119 63.100 -1.160 0.000 0.795 177 P CB 1.141 31.984 31.700 -1.429 0.000 1.038 178 Q N 1.701 121.310 119.800 -0.319 0.000 2.084 178 Q HA -0.083 4.255 4.340 -0.004 0.000 0.202 178 Q C 0.555 176.501 176.000 -0.090 0.000 0.978 178 Q CA 1.479 57.229 55.803 -0.089 0.000 0.844 178 Q CB -1.067 27.666 28.738 -0.008 0.000 0.898 178 Q HN 0.581 nan 8.270 nan 0.000 0.426 179 A N 0.823 123.552 122.820 -0.153 0.000 2.362 179 A HA 0.556 4.874 4.320 -0.004 0.000 0.276 179 A C -0.541 176.979 177.584 -0.107 0.000 1.153 179 A CA -0.374 51.601 52.037 -0.103 0.000 0.813 179 A CB 0.365 19.308 19.000 -0.095 0.000 1.081 179 A HN 0.403 nan 8.150 nan 0.000 0.507 180 R N 0.406 120.874 120.500 -0.053 0.000 2.888 180 R HA 0.651 4.989 4.340 -0.004 0.000 0.264 180 R C -0.965 175.332 176.300 -0.006 0.000 1.045 180 R CA -0.823 55.257 56.100 -0.033 0.000 0.962 180 R CB 2.204 32.491 30.300 -0.022 0.000 1.210 180 R HN 0.680 nan 8.270 nan 0.000 0.479 181 V N -1.666 118.255 119.914 0.012 0.000 2.667 181 V HA 0.498 4.616 4.120 -0.004 0.000 0.308 181 V C -0.185 175.925 176.094 0.027 0.000 1.048 181 V CA -0.814 61.499 62.300 0.022 0.000 0.928 181 V CB 1.646 33.488 31.823 0.033 0.000 1.004 181 V HN 0.798 nan 8.190 nan 0.000 0.444 182 E N 3.291 123.511 120.200 0.033 0.000 2.301 182 E HA 0.605 4.952 4.350 -0.004 0.000 0.275 182 E C -0.586 176.049 176.600 0.058 0.000 1.030 182 E CA -0.731 55.699 56.400 0.050 0.000 0.852 182 E CB 1.380 31.113 29.700 0.055 0.000 1.060 182 E HN 0.847 nan 8.360 nan 0.000 0.401 183 I N 0.006 120.631 120.570 0.091 0.000 2.797 183 I HA 0.548 4.715 4.170 -0.004 0.000 0.307 183 I C -0.653 175.555 176.117 0.152 0.000 1.033 183 I CA -1.028 60.329 61.300 0.096 0.000 1.071 183 I CB 1.951 40.002 38.000 0.086 0.000 1.255 183 I HN 0.396 nan 8.210 nan 0.000 0.445 184 Q N 1.834 121.634 119.800 -0.001 0.000 2.462 184 Q HA 0.493 4.831 4.340 -0.004 0.000 0.285 184 Q C -2.789 172.996 176.000 -0.357 0.000 1.035 184 Q CA -1.723 53.898 55.803 -0.303 0.000 0.799 184 Q CB 2.522 31.121 28.738 -0.231 0.000 1.452 184 Q HN 0.429 nan 8.270 nan 0.000 0.404 185 P HA -0.005 nan 4.420 nan 0.000 0.263 185 P C 0.661 177.860 177.300 -0.169 0.000 1.175 185 P CA 1.701 64.603 63.100 -0.330 0.000 0.761 185 P CB 0.258 31.739 31.700 -0.364 0.000 0.794 186 G N 1.887 110.637 108.800 -0.083 0.000 2.241 186 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.244 186 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.244 186 G C 0.064 174.946 174.900 -0.029 0.000 0.998 186 G CA -0.224 44.847 45.100 -0.048 0.000 0.621 186 G HN 0.502 nan 8.290 nan 0.000 0.519 187 D N 0.818 121.199 120.400 -0.032 0.000 2.362 187 D HA 0.499 5.136 4.640 -0.004 0.000 0.242 187 D C 0.833 177.138 176.300 0.009 0.000 1.132 187 D CA 0.184 54.178 54.000 -0.009 0.000 0.907 187 D CB 0.471 41.269 40.800 -0.002 0.000 1.195 187 D HN 0.317 nan 8.370 nan 0.000 0.429 188 R N 0.933 121.442 120.500 0.014 0.000 2.360 188 R HA 0.436 4.774 4.340 -0.004 0.000 0.318 188 R C -1.064 175.253 176.300 0.027 0.000 0.950 188 R CA -0.783 55.330 56.100 0.022 0.000 0.837 188 R CB 1.579 31.890 30.300 0.018 0.000 1.165 188 R HN 0.140 nan 8.270 nan 0.000 0.458 189 V N 3.889 123.823 119.914 0.033 0.000 2.398 189 V HA 0.455 4.573 4.120 -0.004 0.000 0.286 189 V C 0.101 176.220 176.094 0.041 0.000 1.026 189 V CA -0.788 61.534 62.300 0.038 0.000 0.868 189 V CB 1.664 33.509 31.823 0.037 0.000 0.982 189 V HN 0.627 nan 8.190 nan 0.000 0.443 190 R N 3.367 123.893 120.500 0.045 0.000 2.534 190 R HA 0.753 5.091 4.340 -0.004 0.000 0.301 190 R C -1.602 174.731 176.300 0.055 0.000 0.961 190 R CA -0.436 55.691 56.100 0.044 0.000 0.871 190 R CB 2.043 32.365 30.300 0.036 0.000 1.170 190 R HN 0.559 nan 8.270 nan 0.000 0.446 191 V N 6.005 125.948 119.914 0.048 0.000 2.472 191 V HA 0.533 4.651 4.120 -0.004 0.000 0.290 191 V C -0.654 175.461 176.094 0.034 0.000 1.037 191 V CA -0.707 61.620 62.300 0.045 0.000 0.908 191 V CB 1.516 33.353 31.823 0.023 0.000 0.985 191 V HN 0.603 nan 8.190 nan 0.000 0.454 192 L N 3.619 124.874 121.223 0.053 0.000 2.445 192 L HA 0.974 5.312 4.340 -0.004 0.000 0.262 192 L C -0.277 176.649 176.870 0.093 0.000 0.974 192 L CA -0.333 54.542 54.840 0.058 0.000 0.822 192 L CB 2.173 44.246 42.059 0.024 0.000 1.339 192 L HN 0.832 nan 8.230 nan 0.000 0.409 193 A N 0.968 123.845 122.820 0.095 0.000 2.589 193 A HA 0.662 4.980 4.320 -0.004 0.000 0.296 193 A C -1.203 176.540 177.584 0.266 0.000 1.062 193 A CA -0.623 51.508 52.037 0.158 0.000 0.686 193 A CB 1.460 20.428 19.000 -0.052 0.000 1.282 193 A HN 0.670 nan 8.150 nan 0.000 0.404 194 E N 0.461 120.789 120.200 0.214 0.000 2.415 194 E HA 0.400 4.748 4.350 -0.004 0.000 0.260 194 E C 1.227 177.926 176.600 0.164 0.000 1.016 194 E CA 1.980 58.466 56.400 0.143 0.000 0.924 194 E CB 0.077 29.833 29.700 0.093 0.000 0.961 194 E HN 2.071 nan 8.360 nan 0.000 0.459 195 G N 3.336 112.182 108.800 0.076 0.000 2.195 195 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.224 195 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.224 195 G C -0.210 174.565 174.900 -0.209 0.000 0.990 195 G CA -0.086 44.961 45.100 -0.089 0.000 0.639 195 G HN 0.403 nan 8.290 nan 0.000 0.514 196 F N 1.634 121.592 119.950 0.013 0.000 2.561 196 F HA 0.654 5.179 4.527 -0.003 0.000 0.321 196 F C -2.009 173.803 175.800 0.020 0.000 1.065 196 F CA -2.520 55.495 58.000 0.025 0.000 0.934 196 F CB 1.790 40.810 39.000 0.032 0.000 1.215 196 F HN -0.182 nan 8.300 nan 0.000 0.471 197 P HA 0.241 nan 4.420 nan 0.000 0.276 197 P C -2.652 174.729 177.300 0.135 0.000 1.230 197 P CA -1.261 61.917 63.100 0.131 0.000 0.776 197 P CB 0.042 31.802 31.700 0.100 0.000 0.888 198 P HA 0.047 nan 4.420 nan 0.000 0.267 198 P C -0.657 176.680 177.300 0.062 0.000 1.200 198 P CA 0.031 63.170 63.100 0.065 0.000 0.772 198 P CB 0.260 31.986 31.700 0.042 0.000 0.855 199 L N 2.433 123.687 121.223 0.052 0.000 2.296 199 L HA 0.488 4.826 4.340 -0.004 0.000 0.286 199 L C -0.362 176.535 176.870 0.045 0.000 1.023 199 L CA -0.073 54.798 54.840 0.051 0.000 0.812 199 L CB 0.978 43.065 42.059 0.048 0.000 1.223 199 L HN 0.284 nan 8.230 nan 0.000 0.421 200 E N 4.034 124.261 120.200 0.044 0.000 2.248 200 E HA 0.515 4.863 4.350 -0.004 0.000 0.267 200 E C -1.478 175.147 176.600 0.042 0.000 0.877 200 E CA -0.688 55.736 56.400 0.040 0.000 0.759 200 E CB 1.336 31.057 29.700 0.034 0.000 1.182 200 E HN 0.729 nan 8.360 nan 0.000 0.418 201 N N 4.206 122.931 118.700 0.042 0.000 2.336 201 N HA 0.353 5.091 4.740 -0.004 0.000 0.290 201 N C -2.847 172.689 175.510 0.044 0.000 1.058 201 N CA -1.323 51.755 53.050 0.046 0.000 0.865 201 N CB 2.544 41.062 38.487 0.052 0.000 1.581 201 N HN 0.310 nan 8.380 nan 0.000 0.480 202 P HA 0.261 nan 4.420 nan 0.000 0.286 202 P C -0.627 176.708 177.300 0.058 0.000 1.261 202 P CA -0.393 62.732 63.100 0.042 0.000 0.821 202 P CB 1.498 33.219 31.700 0.035 0.000 1.013 203 V N 3.406 123.354 119.914 0.056 0.000 2.370 203 V HA 0.316 4.433 4.120 -0.004 0.000 0.283 203 V C 0.351 176.487 176.094 0.070 0.000 1.023 203 V CA -0.525 61.831 62.300 0.092 0.000 0.857 203 V CB 1.605 33.485 31.823 0.095 0.000 0.985 203 V HN 0.291 nan 8.190 nan 0.000 0.443 204 V N 3.127 123.108 119.914 0.112 0.000 2.656 204 V HA 0.368 4.486 4.120 -0.004 0.000 0.307 204 V C -0.161 176.013 176.094 0.134 0.000 1.051 204 V CA -0.845 61.505 62.300 0.085 0.000 0.893 204 V CB 2.106 33.973 31.823 0.073 0.000 0.999 204 V HN 0.898 nan 8.190 nan 0.000 0.426 205 D N 3.280 123.731 120.400 0.084 0.000 2.581 205 D HA -0.080 4.557 4.640 -0.004 0.000 0.238 205 D C 1.494 177.873 176.300 0.133 0.000 1.145 205 D CA 0.577 54.652 54.000 0.124 0.000 0.866 205 D CB 1.021 41.855 40.800 0.058 0.000 1.151 205 D HN 0.861 nan 8.370 nan 0.000 0.500 206 E N 3.878 124.179 120.200 0.168 0.000 2.160 206 E HA -0.261 4.087 4.350 -0.004 0.000 0.195 206 E C 1.304 177.944 176.600 0.068 0.000 0.991 206 E CA 0.793 57.259 56.400 0.110 0.000 0.810 206 E CB -0.169 29.586 29.700 0.091 0.000 0.742 206 E HN 0.495 nan 8.360 nan 0.000 0.466 207 R N 0.517 121.055 120.500 0.064 0.000 2.249 207 R HA -0.071 4.267 4.340 -0.004 0.000 0.230 207 R C 1.691 178.012 176.300 0.035 0.000 1.121 207 R CA 1.373 57.498 56.100 0.041 0.000 0.997 207 R CB -0.040 30.283 30.300 0.039 0.000 0.867 207 R HN 0.189 nan 8.270 nan 0.000 0.465 208 E N -0.171 120.054 120.200 0.042 0.000 2.472 208 E HA 0.091 4.439 4.350 -0.004 0.000 0.196 208 E C 0.356 176.975 176.600 0.032 0.000 1.033 208 E CA 0.054 56.473 56.400 0.033 0.000 0.886 208 E CB 0.633 30.352 29.700 0.031 0.000 0.944 208 E HN 0.056 nan 8.360 nan 0.000 0.492 209 V N 3.293 123.230 119.914 0.039 0.000 2.530 209 V HA 0.139 4.256 4.120 -0.004 0.000 0.282 209 V C 1.719 177.826 176.094 0.023 0.000 1.048 209 V CA 0.170 62.491 62.300 0.036 0.000 0.997 209 V CB 0.860 32.712 31.823 0.049 0.000 0.987 209 V HN 0.494 nan 8.190 nan 0.000 0.477 210 T N 2.044 116.608 114.554 0.017 0.000 5.569 210 T HA -0.200 4.148 4.350 -0.004 0.000 0.221 210 T C 1.520 176.222 174.700 0.004 0.000 0.898 210 T CA 1.635 63.741 62.100 0.009 0.000 1.651 210 T CB -0.524 68.347 68.868 0.005 0.000 1.047 210 T HN 0.601 nan 8.240 nan 0.000 0.263 211 T N -0.037 114.515 114.554 -0.003 0.000 3.067 211 T HA 0.262 4.610 4.350 -0.004 0.000 0.257 211 T C -0.063 174.629 174.700 -0.012 0.000 1.105 211 T CA -0.133 61.963 62.100 -0.007 0.000 1.104 211 T CB -0.642 68.219 68.868 -0.011 0.000 0.925 211 T HN 0.556 nan 8.240 nan 0.000 0.498 212 R N 0.930 121.420 120.500 -0.017 0.000 0.920 212 R HA -0.083 4.254 4.340 -0.004 0.000 0.433 212 R C -0.688 175.574 176.300 -0.064 0.000 1.361 212 R CA -0.100 55.987 56.100 -0.022 0.000 1.010 212 R CB -0.400 29.895 30.300 -0.008 0.000 3.119 212 R HN 0.319 nan 8.270 nan 0.000 0.520 213 K N 2.564 122.908 120.400 -0.094 0.000 2.451 213 K HA 0.218 4.535 4.320 -0.004 0.000 0.280 213 K C -0.117 176.238 176.600 -0.409 0.000 1.020 213 K CA 0.475 56.613 56.287 -0.248 0.000 1.008 213 K CB 0.595 32.941 32.500 -0.256 0.000 0.917 213 K HN 0.514 nan 8.250 nan 0.000 0.478 214 S N 3.145 118.559 115.700 -0.477 0.000 2.681 214 S HA 0.674 5.141 4.470 -0.004 0.000 0.299 214 S C -0.694 173.477 174.600 -0.715 0.000 1.113 214 S CA -0.910 57.048 58.200 -0.404 0.000 1.013 214 S CB 0.747 63.864 63.200 -0.139 0.000 1.076 214 S HN 0.436 nan 8.310 nan 0.000 0.534 215 F N -0.221 119.753 119.950 0.040 0.000 2.576 215 F HA 0.593 5.118 4.527 -0.004 0.000 0.313 215 F C -2.461 173.368 175.800 0.049 0.000 1.078 215 F CA -2.140 55.891 58.000 0.052 0.000 0.921 215 F CB 0.692 39.737 39.000 0.075 0.000 1.232 215 F HN 0.382 nan 8.300 nan 0.000 0.459 216 P HA 0.178 nan 4.420 nan 0.000 0.268 216 P C -0.474 176.901 177.300 0.125 0.000 1.205 216 P CA -0.365 62.807 63.100 0.121 0.000 0.771 216 P CB 0.344 32.089 31.700 0.074 0.000 0.858 217 T N 0.714 115.316 114.554 0.080 0.000 2.897 217 T HA 0.607 4.955 4.350 -0.004 0.000 0.294 217 T C -0.006 174.687 174.700 -0.011 0.000 1.004 217 T CA -0.644 61.497 62.100 0.069 0.000 1.106 217 T CB 0.393 69.300 68.868 0.066 0.000 0.949 217 T HN 0.173 nan 8.240 nan 0.000 0.520 218 L N 1.982 123.174 121.223 -0.050 0.000 2.327 218 L HA 0.575 4.913 4.340 -0.004 0.000 0.258 218 L C -2.315 174.540 176.870 -0.024 0.000 1.024 218 L CA -2.840 51.914 54.840 -0.144 0.000 0.825 218 L CB 1.967 43.732 42.059 -0.490 0.000 1.386 218 L HN 0.480 nan 8.230 nan 0.000 0.417 219 P HA 0.064 nan 4.420 nan 0.000 0.268 219 P C -0.997 176.359 177.300 0.094 0.000 1.205 219 P CA -0.100 63.027 63.100 0.046 0.000 0.771 219 P CB 0.235 31.950 31.700 0.025 0.000 0.858 220 H N 4.166 123.262 119.070 0.043 0.000 2.928 220 H HA 0.172 4.726 4.556 -0.004 0.000 0.338 220 H C -1.908 173.449 175.328 0.048 0.000 1.047 220 H CA -1.051 55.029 56.048 0.053 0.000 1.435 220 H CB 0.038 29.823 29.762 0.037 0.000 1.428 220 H HN 0.276 nan 8.280 nan 0.000 0.590 221 P HA 0.183 nan 4.420 nan 0.000 0.286 221 P C -1.407 175.836 177.300 -0.095 0.000 1.269 221 P CA -0.209 62.515 63.100 -0.628 0.000 0.787 221 P CB 0.889 32.243 31.700 -0.576 0.000 0.920 222 H N 0.832 119.845 119.070 -0.095 0.000 3.287 222 H HA 0.574 5.128 4.556 -0.003 0.000 0.330 222 H C -0.589 174.705 175.328 -0.057 0.000 1.064 222 H CA 0.064 56.070 56.048 -0.070 0.000 1.544 222 H CB 0.603 30.339 29.762 -0.043 0.000 1.918 222 H HN 0.834 nan 8.280 nan 0.000 0.477 223 G N 1.697 110.236 108.800 -0.435 0.000 2.337 223 G HA2 0.192 4.150 3.960 -0.004 0.000 0.298 223 G HA3 0.192 4.150 3.960 -0.004 0.000 0.298 223 G C -1.122 173.592 174.900 -0.311 0.000 1.335 223 G CA -0.566 44.331 45.100 -0.337 0.000 0.875 223 G HN 0.501 nan 8.290 nan 0.000 0.579 224 T N 0.632 115.014 114.554 -0.287 0.000 2.888 224 T HA 0.368 4.716 4.350 -0.004 0.000 0.301 224 T C 0.028 174.542 174.700 -0.310 0.000 1.001 224 T CA 0.297 62.170 62.100 -0.379 0.000 1.147 224 T CB 1.021 69.582 68.868 -0.512 0.000 0.931 224 T HN 0.745 nan 8.240 nan 0.000 0.541 225 L N 5.538 126.563 121.223 -0.330 0.000 2.272 225 L HA 0.506 4.844 4.340 -0.004 0.000 0.284 225 L C -1.169 175.531 176.870 -0.283 0.000 1.045 225 L CA -0.662 54.064 54.840 -0.191 0.000 0.842 225 L CB -0.639 41.348 42.059 -0.121 0.000 1.224 225 L HN 0.464 nan 8.230 nan 0.000 0.430 226 F N 3.757 123.640 119.950 -0.112 0.000 2.375 226 F HA 0.720 5.244 4.527 -0.004 0.000 0.333 226 F C 0.742 176.398 175.800 -0.241 0.000 1.104 226 F CA -0.039 57.869 58.000 -0.153 0.000 1.149 226 F CB 1.426 40.374 39.000 -0.088 0.000 1.190 226 F HN 0.606 nan 8.300 nan 0.000 0.533 227 A N 3.549 126.197 122.820 -0.286 0.000 2.486 227 A HA 0.694 5.012 4.320 -0.004 0.000 0.300 227 A C -1.545 175.807 177.584 -0.385 0.000 1.048 227 A CA -0.700 51.061 52.037 -0.460 0.000 0.696 227 A CB 1.255 19.745 19.000 -0.850 0.000 1.278 227 A HN 0.589 nan 8.150 nan 0.000 0.405 228 L N 1.716 122.906 121.223 -0.054 0.000 2.357 228 L HA 0.634 4.971 4.340 -0.004 0.000 0.273 228 L C 0.883 177.921 176.870 0.280 0.000 1.080 228 L CA 0.313 55.222 54.840 0.115 0.000 0.803 228 L CB 1.248 43.391 42.059 0.141 0.000 1.174 228 L HN 0.924 nan 8.230 nan 0.000 0.443 229 G N 2.153 111.149 108.800 0.327 0.000 2.388 229 G HA2 0.462 4.420 3.960 -0.004 0.000 0.330 229 G HA3 0.462 4.420 3.960 -0.004 0.000 0.330 229 G C -0.738 174.296 174.900 0.223 0.000 1.142 229 G CA -0.724 44.561 45.100 0.308 0.000 0.908 229 G HN 0.586 nan 8.290 nan 0.000 0.473 230 L N 0.926 122.268 121.223 0.198 0.000 3.325 230 L HA -0.226 4.111 4.340 -0.004 0.000 0.562 230 L C 0.043 177.031 176.870 0.197 0.000 1.004 230 L CA 0.575 55.525 54.840 0.182 0.000 1.212 230 L CB -0.520 41.624 42.059 0.142 0.000 1.097 230 L HN 0.755 nan 8.230 nan 0.000 0.613 231 N N 2.820 121.655 118.700 0.225 0.000 2.217 231 N HA 0.239 4.976 4.740 -0.004 0.000 0.239 231 N C -1.509 173.984 175.510 -0.028 0.000 1.330 231 N CA -0.196 52.930 53.050 0.127 0.000 0.838 231 N CB 0.327 38.907 38.487 0.155 0.000 1.287 231 N HN 0.511 nan 8.380 nan 0.000 0.498 232 Y N -0.075 120.238 120.300 0.021 0.000 2.361 232 Y HA 0.563 5.111 4.550 -0.004 0.000 0.337 232 Y C 0.973 176.874 175.900 0.002 0.000 0.965 232 Y CA -0.763 57.341 58.100 0.007 0.000 1.091 232 Y CB 1.898 40.376 38.460 0.030 0.000 1.182 232 Y HN 0.045 nan 8.280 nan 0.000 0.450 233 A N 1.718 124.560 122.820 0.037 0.000 1.930 233 A HA -0.118 4.200 4.320 -0.004 0.000 0.217 233 A C 1.536 179.158 177.584 0.063 0.000 1.175 233 A CA 1.851 53.883 52.037 -0.008 0.000 0.627 233 A CB -0.466 18.476 19.000 -0.098 0.000 0.815 233 A HN 0.993 nan 8.150 nan 0.000 0.443 234 D N -1.546 118.924 120.400 0.117 0.000 4.357 234 D HA -0.261 4.377 4.640 -0.004 0.000 0.270 234 D C 0.844 177.220 176.300 0.126 0.000 1.647 234 D CA 2.360 56.444 54.000 0.141 0.000 1.703 234 D CB -0.810 40.099 40.800 0.181 0.000 0.992 234 D HN 0.897 nan 8.370 nan 0.000 0.878 245 E N 1.281 121.568 120.200 0.146 0.000 2.170 245 E HA 0.042 4.390 4.350 -0.004 0.000 0.191 245 E C 0.625 177.352 176.600 0.212 0.000 0.981 245 E CA 1.529 58.018 56.400 0.149 0.000 0.830 245 E CB 0.201 29.960 29.700 0.099 0.000 0.775 245 E HN 0.740 nan 8.360 nan 0.000 0.470 246 E N -0.364 119.910 120.200 0.124 0.000 2.393 246 E HA 0.505 4.853 4.350 -0.004 0.000 0.273 246 E C -2.894 173.504 176.600 -0.337 0.000 0.918 246 E CA -2.493 53.834 56.400 -0.122 0.000 0.773 246 E CB 2.446 32.126 29.700 -0.033 0.000 1.275 246 E HN -0.075 nan 8.360 nan 0.000 0.451 247 P HA -0.013 nan 4.420 nan 0.000 0.266 247 P C -0.662 176.497 177.300 -0.235 0.000 1.195 247 P CA -0.343 62.307 63.100 -0.750 0.000 0.768 247 P CB 0.395 31.451 31.700 -1.073 0.000 0.838 248 L N 4.563 125.772 121.223 -0.024 0.000 2.255 248 L HA 0.347 4.685 4.340 -0.004 0.000 0.289 248 L C -1.040 175.929 176.870 0.164 0.000 1.046 248 L CA -0.478 54.416 54.840 0.090 0.000 0.816 248 L CB 0.653 42.790 42.059 0.130 0.000 1.197 248 L HN 0.055 nan 8.230 nan 0.000 0.427 249 V N 6.572 126.603 119.914 0.196 0.000 2.628 249 V HA 0.564 4.682 4.120 -0.004 0.000 0.306 249 V C -0.261 176.024 176.094 0.318 0.000 1.045 249 V CA -0.523 61.913 62.300 0.227 0.000 0.905 249 V CB 1.783 33.770 31.823 0.273 0.000 0.997 249 V HN 0.687 nan 8.190 nan 0.000 0.436 250 F N 2.664 122.703 119.950 0.147 0.000 2.650 250 F HA 0.856 5.381 4.527 -0.004 0.000 0.320 250 F C -1.196 174.658 175.800 0.091 0.000 1.091 250 F CA -1.459 56.602 58.000 0.103 0.000 0.962 250 F CB 1.289 40.337 39.000 0.081 0.000 1.363 250 F HN 0.228 nan 8.300 nan 0.000 0.482 251 L N 1.551 122.860 121.223 0.142 0.000 2.334 251 L HA 0.619 4.957 4.340 -0.004 0.000 0.272 251 L C -0.674 176.249 176.870 0.087 0.000 1.020 251 L CA -1.015 53.789 54.840 -0.060 0.000 0.812 251 L CB 2.043 44.040 42.059 -0.104 0.000 1.264 251 L HN 0.659 nan 8.230 nan 0.000 0.439 252 K N 1.240 121.627 120.400 -0.021 0.000 2.345 252 K HA 0.642 4.959 4.320 -0.004 0.000 0.255 252 K C -0.658 175.940 176.600 -0.003 0.000 0.934 252 K CA -0.576 55.755 56.287 0.074 0.000 0.801 252 K CB 2.224 34.772 32.500 0.080 0.000 1.137 252 K HN 0.657 nan 8.250 nan 0.000 0.424 253 A N 3.480 126.334 122.820 0.056 0.000 2.407 253 A HA 0.230 4.548 4.320 -0.004 0.000 0.248 253 A C -1.544 176.042 177.584 0.003 0.000 1.082 253 A CA -1.062 50.978 52.037 0.005 0.000 0.785 253 A CB -0.117 18.995 19.000 0.186 0.000 1.020 253 A HN 0.555 nan 8.150 nan 0.000 0.489 254 P HA -0.104 nan 4.420 nan 0.000 0.222 254 P C 0.621 177.923 177.300 0.002 0.000 1.147 254 P CA 0.956 64.029 63.100 -0.046 0.000 0.790 254 P CB 0.062 31.710 31.700 -0.087 0.000 0.780 255 N N -0.936 117.785 118.700 0.034 0.000 2.550 255 N HA -0.068 4.669 4.740 -0.004 0.000 0.186 255 N C 1.653 177.193 175.510 0.049 0.000 1.110 255 N CA 0.867 53.939 53.050 0.036 0.000 0.912 255 N CB -0.926 37.580 38.487 0.032 0.000 0.968 255 N HN 0.143 nan 8.380 nan 0.000 0.448 256 T N 0.074 114.668 114.554 0.067 0.000 2.951 256 T HA 0.103 4.451 4.350 -0.004 0.000 0.268 256 T C 0.748 175.493 174.700 0.075 0.000 1.073 256 T CA 0.114 62.267 62.100 0.089 0.000 1.134 256 T CB -0.007 68.934 68.868 0.121 0.000 0.884 256 T HN 0.071 nan 8.240 nan 0.000 0.479 257 L N 1.800 123.050 121.223 0.046 0.000 2.456 257 L HA 0.373 4.711 4.340 -0.004 0.000 0.272 257 L C 0.463 177.354 176.870 0.035 0.000 1.189 257 L CA -0.060 54.800 54.840 0.033 0.000 0.846 257 L CB 0.964 43.018 42.059 -0.008 0.000 1.111 257 L HN 0.083 nan 8.230 nan 0.000 0.475 258 T N 1.449 116.030 114.554 0.045 0.000 2.864 258 T HA 0.614 4.962 4.350 -0.004 0.000 0.299 258 T C 0.050 174.775 174.700 0.041 0.000 1.166 258 T CA -0.083 62.043 62.100 0.043 0.000 1.007 258 T CB 1.646 70.549 68.868 0.058 0.000 1.219 258 T HN 0.699 nan 8.240 nan 0.000 0.506 259 G N 0.685 109.506 108.800 0.036 0.000 2.508 259 G HA2 0.414 4.372 3.960 -0.004 0.000 0.278 259 G HA3 0.414 4.372 3.960 -0.004 0.000 0.278 259 G C -0.479 174.449 174.900 0.047 0.000 1.389 259 G CA -0.365 44.758 45.100 0.037 0.000 1.050 259 G HN 0.771 nan 8.290 nan 0.000 0.522 260 D N -1.342 119.085 120.400 0.045 0.000 2.372 260 D HA 0.097 4.735 4.640 -0.004 0.000 0.243 260 D C 0.820 177.143 176.300 0.038 0.000 1.121 260 D CA 0.267 54.294 54.000 0.044 0.000 0.898 260 D CB 0.405 41.228 40.800 0.038 0.000 1.202 260 D HN 0.409 nan 8.370 nan 0.000 0.428 261 N N 1.369 120.093 118.700 0.040 0.000 2.727 261 N HA -0.199 4.539 4.740 -0.004 0.000 0.249 261 N C -1.003 174.528 175.510 0.036 0.000 1.048 261 N CA 0.701 53.772 53.050 0.035 0.000 0.714 261 N CB -0.393 38.108 38.487 0.023 0.000 0.959 261 N HN 0.398 nan 8.380 nan 0.000 0.544 262 Q N -0.999 118.829 119.800 0.046 0.000 2.527 262 Q HA 0.582 4.920 4.340 -0.004 0.000 0.220 262 Q C 0.545 176.574 176.000 0.048 0.000 1.014 262 Q CA -0.112 55.716 55.803 0.042 0.000 0.978 262 Q CB 0.431 29.195 28.738 0.044 0.000 1.245 262 Q HN 0.484 nan 8.270 nan 0.000 0.513 263 T N -2.441 112.135 114.554 0.038 0.000 2.918 263 T HA 0.757 5.104 4.350 -0.004 0.000 0.286 263 T C -0.337 174.376 174.700 0.021 0.000 1.026 263 T CA -0.677 61.439 62.100 0.027 0.000 1.031 263 T CB 1.380 70.255 68.868 0.011 0.000 1.046 263 T HN 0.284 nan 8.240 nan 0.000 0.479 264 S N 0.906 116.598 115.700 -0.015 0.000 2.538 264 S HA 0.600 5.068 4.470 -0.004 0.000 0.288 264 S C -0.403 174.125 174.600 -0.122 0.000 1.108 264 S CA -0.761 57.398 58.200 -0.068 0.000 0.971 264 S CB 1.645 64.767 63.200 -0.130 0.000 1.041 264 S HN 0.746 nan 8.310 nan 0.000 0.483 265 V N 3.356 123.213 119.914 -0.095 0.000 2.607 265 V HA 0.445 4.563 4.120 -0.004 0.000 0.289 265 V C 0.503 176.525 176.094 -0.119 0.000 1.053 265 V CA -0.535 61.717 62.300 -0.080 0.000 0.996 265 V CB 1.159 32.964 31.823 -0.031 0.000 0.995 265 V HN 0.750 nan 8.190 nan 0.000 0.476 266 R N 5.460 125.897 120.500 -0.106 0.000 2.294 266 R HA 0.421 4.759 4.340 -0.004 0.000 0.319 266 R C -2.662 173.602 176.300 -0.060 0.000 0.984 266 R CA -1.817 54.212 56.100 -0.117 0.000 0.861 266 R CB 1.604 31.833 30.300 -0.118 0.000 1.104 266 R HN 0.441 nan 8.270 nan 0.000 0.451 267 P HA -0.031 nan 4.420 nan 0.000 0.268 267 P C -0.900 176.406 177.300 0.010 0.000 1.208 267 P CA 0.103 63.217 63.100 0.024 0.000 0.777 267 P CB 0.470 32.221 31.700 0.085 0.000 0.875 268 N N 1.881 120.600 118.700 0.031 0.000 2.454 268 N HA -0.011 4.727 4.740 -0.004 0.000 0.254 268 N C -0.140 175.388 175.510 0.031 0.000 1.228 268 N CA 0.127 53.191 53.050 0.023 0.000 0.900 268 N CB -0.526 37.979 38.487 0.029 0.000 1.089 268 N HN 0.412 nan 8.380 nan 0.000 0.449 269 N N -0.243 118.465 118.700 0.015 0.000 2.783 269 N HA -0.174 4.564 4.740 -0.004 0.000 0.247 269 N C -1.251 174.266 175.510 0.013 0.000 1.089 269 N CA 0.299 53.361 53.050 0.020 0.000 0.690 269 N CB -1.347 37.161 38.487 0.036 0.000 0.991 269 N HN 0.473 nan 8.380 nan 0.000 0.552 270 I N -4.308 116.247 120.570 -0.025 0.000 2.957 270 I HA 0.459 4.626 4.170 -0.004 0.000 0.310 270 I C 0.995 177.090 176.117 -0.036 0.000 1.063 270 I CA -0.853 60.407 61.300 -0.067 0.000 1.033 270 I CB 1.669 39.551 38.000 -0.197 0.000 1.230 270 I HN -0.095 nan 8.210 nan 0.000 0.447 271 E N 0.899 121.089 120.200 -0.016 0.000 2.166 271 E HA 0.045 4.392 4.350 -0.004 0.000 0.192 271 E C -0.921 175.749 176.600 0.118 0.000 0.967 271 E CA 0.816 57.242 56.400 0.042 0.000 0.840 271 E CB 0.449 30.178 29.700 0.048 0.000 0.795 271 E HN 0.594 nan 8.360 nan 0.000 0.470 272 Y N 0.743 120.991 120.300 -0.088 0.000 2.330 272 Y HA 0.337 4.885 4.550 -0.003 0.000 0.324 272 Y C -1.254 174.591 175.900 -0.092 0.000 1.093 272 Y CA -0.701 57.363 58.100 -0.059 0.000 1.103 272 Y CB 1.385 39.830 38.460 -0.025 0.000 1.183 272 Y HN -0.165 nan 8.280 nan 0.000 0.433 273 M N 7.918 127.361 119.600 -0.263 0.000 2.253 273 M HA 0.449 4.927 4.480 -0.004 0.000 0.314 273 M C -1.785 174.316 176.300 -0.332 0.000 1.019 273 M CA -0.369 54.773 55.300 -0.263 0.000 0.932 273 M CB 1.062 33.520 32.600 -0.236 0.000 1.606 273 M HN 0.820 nan 8.290 nan 0.000 0.430 274 H N 3.118 122.052 119.070 -0.228 0.000 2.690 274 H HA 0.393 4.947 4.556 -0.004 0.000 0.368 274 H C -1.645 173.625 175.328 -0.096 0.000 1.150 274 H CA -0.843 54.987 56.048 -0.363 0.000 1.174 274 H CB 0.614 30.075 29.762 -0.502 0.000 1.684 274 H HN 0.754 nan 8.280 nan 0.000 0.538 275 Y N 0.316 120.770 120.300 0.257 0.000 2.335 275 Y HA 0.410 4.957 4.550 -0.003 0.000 0.348 275 Y C -0.342 175.587 175.900 0.048 0.000 1.280 275 Y CA -0.767 57.282 58.100 -0.086 0.000 1.504 275 Y CB 0.515 38.904 38.460 -0.120 0.000 1.366 275 Y HN 0.645 nan 8.280 nan 0.000 0.621 276 E N 0.449 120.730 120.200 0.136 0.000 2.361 276 E HA 0.505 4.852 4.350 -0.004 0.000 0.270 276 E C -1.361 175.292 176.600 0.088 0.000 0.911 276 E CA -0.782 55.720 56.400 0.169 0.000 0.818 276 E CB 1.664 31.446 29.700 0.136 0.000 1.332 276 E HN 0.888 nan 8.360 nan 0.000 0.402 277 A N 3.736 126.607 122.820 0.085 0.000 2.450 277 A HA 0.292 4.610 4.320 -0.004 0.000 0.255 277 A C -0.042 177.548 177.584 0.010 0.000 1.096 277 A CA 0.209 52.251 52.037 0.008 0.000 0.778 277 A CB 0.380 19.358 19.000 -0.037 0.000 1.031 277 A HN 0.562 nan 8.150 nan 0.000 0.494 278 E N 1.247 121.469 120.200 0.037 0.000 2.340 278 E HA 0.410 4.757 4.350 -0.004 0.000 0.273 278 E C -1.470 175.186 176.600 0.093 0.000 0.891 278 E CA -1.046 55.401 56.400 0.080 0.000 0.757 278 E CB 2.083 31.847 29.700 0.106 0.000 1.231 278 E HN 0.531 nan 8.360 nan 0.000 0.439 279 L N 1.931 123.229 121.223 0.124 0.000 2.305 279 L HA 0.297 4.635 4.340 -0.004 0.000 0.281 279 L C -1.159 175.791 176.870 0.133 0.000 1.085 279 L CA -0.275 54.630 54.840 0.108 0.000 0.813 279 L CB 1.186 43.292 42.059 0.079 0.000 1.157 279 L HN 0.314 nan 8.230 nan 0.000 0.436 280 V N 5.989 125.989 119.914 0.143 0.000 2.417 280 V HA 0.454 4.572 4.120 -0.004 0.000 0.291 280 V C -0.184 176.011 176.094 0.168 0.000 1.024 280 V CA -0.724 61.663 62.300 0.145 0.000 0.861 280 V CB 1.695 33.597 31.823 0.132 0.000 0.985 280 V HN 0.578 nan 8.190 nan 0.000 0.436 281 V N 5.658 125.654 119.914 0.136 0.000 2.427 281 V HA 0.452 4.570 4.120 -0.004 0.000 0.286 281 V C -0.067 176.023 176.094 -0.007 0.000 1.034 281 V CA -0.446 61.892 62.300 0.062 0.000 0.893 281 V CB 1.865 33.735 31.823 0.078 0.000 0.982 281 V HN 0.623 nan 8.190 nan 0.000 0.452 282 V N 5.700 125.551 119.914 -0.104 0.000 2.459 282 V HA 0.454 4.572 4.120 -0.004 0.000 0.295 282 V C 0.009 176.060 176.094 -0.070 0.000 1.029 282 V CA -0.695 61.569 62.300 -0.060 0.000 0.874 282 V CB 1.812 33.569 31.823 -0.110 0.000 0.985 282 V HN 0.560 nan 8.190 nan 0.000 0.438 283 I N 3.586 124.153 120.570 -0.006 0.000 2.474 283 I HA 0.306 4.474 4.170 -0.004 0.000 0.287 283 I C 1.325 177.451 176.117 0.016 0.000 1.048 283 I CA 0.468 61.775 61.300 0.011 0.000 1.383 283 I CB 1.166 39.190 38.000 0.041 0.000 1.412 283 I HN 0.791 nan 8.210 nan 0.000 0.531 284 G N 5.584 114.393 108.800 0.015 0.000 2.944 284 G HA2 0.080 4.037 3.960 -0.004 0.000 0.220 284 G HA3 0.080 4.037 3.960 -0.004 0.000 0.220 284 G C 0.454 175.370 174.900 0.026 0.000 1.100 284 G CA -0.023 45.080 45.100 0.005 0.000 0.780 284 G HN 0.556 nan 8.290 nan 0.000 0.539 285 K N 0.564 121.008 120.400 0.073 0.000 2.523 285 K HA 0.342 4.660 4.320 -0.004 0.000 0.257 285 K C -0.919 175.805 176.600 0.208 0.000 0.932 285 K CA -0.728 55.615 56.287 0.093 0.000 0.812 285 K CB 1.730 34.214 32.500 -0.028 0.000 1.326 285 K HN -0.003 nan 8.250 nan 0.000 0.433 286 Q N 1.855 121.752 119.800 0.161 0.000 2.286 286 Q HA 0.203 4.541 4.340 -0.004 0.000 0.290 286 Q C -1.298 174.811 176.000 0.181 0.000 1.049 286 Q CA 0.307 56.196 55.803 0.143 0.000 0.923 286 Q CB 0.662 29.460 28.738 0.101 0.000 1.183 286 Q HN 0.582 nan 8.270 nan 0.000 0.383 287 A N 4.610 127.442 122.820 0.020 0.000 2.353 287 A HA 0.682 5.000 4.320 -0.004 0.000 0.299 287 A C -1.176 176.261 177.584 -0.245 0.000 1.089 287 A CA -0.683 51.209 52.037 -0.241 0.000 0.736 287 A CB 1.548 20.256 19.000 -0.487 0.000 1.195 287 A HN 0.741 nan 8.150 nan 0.000 0.447 288 R N 2.425 122.779 120.500 -0.242 0.000 2.564 288 R HA 0.498 4.835 4.340 -0.004 0.000 0.284 288 R C -0.646 175.534 176.300 -0.201 0.000 1.031 288 R CA -0.206 55.773 56.100 -0.203 0.000 0.904 288 R CB 0.609 30.837 30.300 -0.120 0.000 1.199 288 R HN 0.735 nan 8.270 nan 0.000 0.443 289 N N 1.663 120.238 118.700 -0.209 0.000 2.714 289 N HA -0.151 4.587 4.740 -0.004 0.000 0.253 289 N C -1.136 174.266 175.510 -0.179 0.000 1.024 289 N CA 1.040 53.988 53.050 -0.170 0.000 0.726 289 N CB -0.906 37.516 38.487 -0.110 0.000 0.908 289 N HN 0.273 nan 8.380 nan 0.000 0.542 290 V N 0.764 120.524 119.914 -0.257 0.000 2.509 290 V HA 0.341 4.459 4.120 -0.004 0.000 0.284 290 V C 1.049 177.044 176.094 -0.166 0.000 1.047 290 V CA -0.657 61.486 62.300 -0.262 0.000 0.952 290 V CB 1.846 33.354 31.823 -0.526 0.000 0.988 290 V HN 0.476 nan 8.190 nan 0.000 0.469 291 S N 2.475 118.121 115.700 -0.089 0.000 2.603 291 S HA 0.204 4.672 4.470 -0.004 0.000 0.268 291 S C 1.030 175.604 174.600 -0.045 0.000 1.317 291 S CA -0.125 58.038 58.200 -0.062 0.000 1.012 291 S CB 1.054 64.240 63.200 -0.024 0.000 0.926 291 S HN 0.817 nan 8.310 nan 0.000 0.539 292 E N 1.323 121.498 120.200 -0.041 0.000 2.130 292 E HA -0.216 4.132 4.350 -0.004 0.000 0.196 292 E C 2.132 178.752 176.600 0.034 0.000 0.998 292 E CA 1.406 57.805 56.400 -0.002 0.000 0.806 292 E CB -0.569 29.140 29.700 0.015 0.000 0.738 292 E HN 0.853 nan 8.360 nan 0.000 0.459 293 A N 0.933 123.770 122.820 0.029 0.000 1.933 293 A HA -0.174 4.144 4.320 -0.004 0.000 0.218 293 A C 1.493 179.113 177.584 0.060 0.000 1.175 293 A CA 1.789 53.851 52.037 0.042 0.000 0.628 293 A CB -0.151 18.867 19.000 0.031 0.000 0.814 293 A HN 0.256 nan 8.150 nan 0.000 0.444 294 D N -0.478 119.966 120.400 0.073 0.000 2.349 294 D HA 0.313 4.951 4.640 -0.004 0.000 0.214 294 D C 1.844 178.265 176.300 0.202 0.000 1.063 294 D CA 0.747 54.825 54.000 0.129 0.000 0.847 294 D CB -0.091 40.812 40.800 0.172 0.000 0.933 294 D HN 0.389 nan 8.370 nan 0.000 0.513 295 A N 1.642 124.540 122.820 0.129 0.000 1.903 295 A HA -0.232 4.085 4.320 -0.004 0.000 0.219 295 A C 2.063 179.772 177.584 0.209 0.000 1.191 295 A CA 1.396 53.514 52.037 0.135 0.000 0.638 295 A CB -0.442 18.593 19.000 0.058 0.000 0.823 295 A HN 0.115 nan 8.150 nan 0.000 0.451 296 M N 0.069 119.757 119.600 0.146 0.000 2.446 296 M HA -0.105 4.373 4.480 -0.004 0.000 0.263 296 M C 0.841 177.179 176.300 0.064 0.000 1.066 296 M CA 1.013 56.378 55.300 0.108 0.000 1.087 296 M CB -1.520 31.140 32.600 0.100 0.000 1.406 296 M HN 0.324 nan 8.290 nan 0.000 0.459 297 D N -0.183 120.248 120.400 0.051 0.000 2.309 297 D HA -0.138 4.500 4.640 -0.004 0.000 0.212 297 D C 1.347 177.483 176.300 -0.274 0.000 0.968 297 D CA 1.169 55.090 54.000 -0.133 0.000 0.882 297 D CB -0.322 40.329 40.800 -0.249 0.000 0.918 297 D HN 0.452 nan 8.370 nan 0.000 0.503 298 Y N -0.144 120.137 120.300 -0.033 0.000 2.457 298 Y HA 0.180 4.728 4.550 -0.003 0.000 0.263 298 Y C 0.648 176.512 175.900 -0.060 0.000 1.164 298 Y CA -0.226 57.849 58.100 -0.042 0.000 1.274 298 Y CB 0.437 38.871 38.460 -0.044 0.000 1.097 298 Y HN -0.277 nan 8.280 nan 0.000 0.523 299 V N 0.622 120.551 119.914 0.026 0.000 2.432 299 V HA 0.324 4.442 4.120 -0.004 0.000 0.275 299 V C 0.965 176.982 176.094 -0.128 0.000 1.043 299 V CA -0.002 62.254 62.300 -0.074 0.000 0.925 299 V CB 1.099 32.846 31.823 -0.126 0.000 0.985 299 V HN 0.354 nan 8.190 nan 0.000 0.466 300 A N 3.843 126.577 122.820 -0.145 0.000 1.898 300 A HA 0.564 4.882 4.320 -0.004 0.000 0.214 300 A C 1.195 178.644 177.584 -0.226 0.000 1.183 300 A CA 1.321 53.271 52.037 -0.145 0.000 0.622 300 A CB -0.212 18.725 19.000 -0.105 0.000 0.824 300 A HN 1.386 nan 8.150 nan 0.000 0.444 301 G N -3.010 105.554 108.800 -0.393 0.000 2.404 301 G HA2 0.406 4.364 3.960 -0.004 0.000 0.253 301 G HA3 0.406 4.364 3.960 -0.004 0.000 0.253 301 G C -1.472 172.961 174.900 -0.779 0.000 1.253 301 G CA -0.468 44.276 45.100 -0.594 0.000 0.917 301 G HN 0.264 nan 8.290 nan 0.000 0.480 302 Y N -0.886 119.381 120.300 -0.055 0.000 2.570 302 Y HA 0.847 5.394 4.550 -0.004 0.000 0.345 302 Y C 0.685 176.548 175.900 -0.060 0.000 1.014 302 Y CA -0.202 57.870 58.100 -0.048 0.000 1.063 302 Y CB 2.540 40.980 38.460 -0.033 0.000 1.272 302 Y HN 0.802 nan 8.280 nan 0.000 0.477 303 T N -0.154 114.479 114.554 0.131 0.000 2.647 303 T HA 0.676 5.023 4.350 -0.004 0.000 0.295 303 T C -2.089 172.676 174.700 0.108 0.000 1.126 303 T CA -0.589 61.559 62.100 0.080 0.000 1.040 303 T CB 1.435 70.309 68.868 0.011 0.000 1.472 303 T HN 0.544 nan 8.240 nan 0.000 0.500 304 V N 1.686 121.660 119.914 0.100 0.000 2.735 304 V HA 0.799 4.916 4.120 -0.004 0.000 0.310 304 V C -0.427 175.718 176.094 0.086 0.000 1.061 304 V CA -0.474 61.876 62.300 0.084 0.000 0.913 304 V CB 0.696 32.556 31.823 0.062 0.000 1.005 304 V HN 1.281 nan 8.190 nan 0.000 0.428 305 C N 4.191 123.533 119.300 0.069 0.000 2.779 305 C HA 0.741 5.199 4.460 -0.004 0.000 0.314 305 C C -0.508 174.489 174.990 0.011 0.000 1.231 305 C CA -0.771 58.279 59.018 0.053 0.000 1.652 305 C CB 1.605 29.384 27.740 0.066 0.000 2.198 305 C HN 0.878 nan 8.230 nan 0.000 0.483 306 N N 1.439 120.120 118.700 -0.032 0.000 2.626 306 N HA 0.230 4.968 4.740 -0.004 0.000 0.242 306 N C -1.192 174.215 175.510 -0.172 0.000 1.005 306 N CA 0.122 53.080 53.050 -0.154 0.000 0.905 306 N CB 0.906 39.230 38.487 -0.272 0.000 1.128 306 N HN 0.907 nan 8.380 nan 0.000 0.512 307 D N 3.398 123.754 120.400 -0.074 0.000 2.619 307 D HA 0.064 4.702 4.640 -0.004 0.000 0.224 307 D C -0.342 175.973 176.300 0.025 0.000 1.133 307 D CA -0.157 53.861 54.000 0.029 0.000 1.017 307 D CB -0.505 40.363 40.800 0.113 0.000 1.077 307 D HN 0.313 nan 8.370 nan 0.000 0.503 308 Y N 1.127 121.461 120.300 0.056 0.000 2.652 308 Y HA 0.275 4.823 4.550 -0.004 0.000 0.344 308 Y C 0.968 176.791 175.900 -0.128 0.000 1.254 308 Y CA 0.060 58.131 58.100 -0.047 0.000 1.480 308 Y CB 0.649 39.087 38.460 -0.035 0.000 1.345 308 Y HN 0.334 nan 8.280 nan 0.000 0.617 309 A N 3.165 125.885 122.820 -0.166 0.000 2.449 309 A HA 0.690 5.007 4.320 -0.004 0.000 0.302 309 A C -1.552 175.862 177.584 -0.284 0.000 1.048 309 A CA -0.737 51.150 52.037 -0.251 0.000 0.708 309 A CB 0.989 19.769 19.000 -0.367 0.000 1.274 309 A HN 0.480 nan 8.150 nan 0.000 0.410 310 I N 2.805 123.270 120.570 -0.175 0.000 2.307 310 I HA 0.279 4.447 4.170 -0.004 0.000 0.287 310 I C 1.501 177.512 176.117 -0.177 0.000 1.054 310 I CA 0.009 61.163 61.300 -0.244 0.000 1.218 310 I CB 0.614 38.392 38.000 -0.370 0.000 1.398 310 I HN 1.029 nan 8.210 nan 0.000 0.475 311 R N 3.497 123.965 120.500 -0.054 0.000 2.120 311 R HA -0.155 4.183 4.340 -0.004 0.000 0.234 311 R C 0.917 177.199 176.300 -0.030 0.000 1.123 311 R CA 1.622 57.744 56.100 0.037 0.000 0.975 311 R CB 0.299 30.700 30.300 0.169 0.000 0.866 311 R HN 0.493 nan 8.270 nan 0.000 0.446 312 D N -0.559 119.766 120.400 -0.125 0.000 2.182 312 D HA -0.197 4.441 4.640 -0.004 0.000 0.201 312 D C 0.755 177.080 176.300 0.043 0.000 0.986 312 D CA 1.224 55.158 54.000 -0.111 0.000 0.847 312 D CB -0.092 40.559 40.800 -0.248 0.000 0.942 312 D HN 0.348 nan 8.370 nan 0.000 0.467 313 Y N 0.153 120.439 120.300 -0.025 0.000 2.466 313 Y HA 0.287 4.834 4.550 -0.004 0.000 0.272 313 Y C 0.552 176.428 175.900 -0.039 0.000 1.169 313 Y CA -0.719 57.353 58.100 -0.048 0.000 1.285 313 Y CB -0.888 37.512 38.460 -0.100 0.000 1.078 313 Y HN -0.065 nan 8.280 nan 0.000 0.523 314 L N 1.377 122.663 121.223 0.105 0.000 2.490 314 L HA 0.061 4.398 4.340 -0.004 0.000 0.274 314 L C 0.443 177.357 176.870 0.073 0.000 1.201 314 L CA 0.775 55.651 54.840 0.060 0.000 0.869 314 L CB 0.445 42.522 42.059 0.030 0.000 1.123 314 L HN 0.195 nan 8.230 nan 0.000 0.484 315 E N 1.871 122.115 120.200 0.074 0.000 2.431 315 E HA 0.293 4.641 4.350 -0.004 0.000 0.268 315 E C -0.737 175.921 176.600 0.097 0.000 0.953 315 E CA -0.932 55.537 56.400 0.115 0.000 0.810 315 E CB 1.205 31.005 29.700 0.166 0.000 1.369 315 E HN 0.448 nan 8.360 nan 0.000 0.440 316 N N 0.796 119.554 118.700 0.097 0.000 2.451 316 N HA 0.154 4.892 4.740 -0.004 0.000 0.264 316 N C -1.381 173.942 175.510 -0.312 0.000 1.167 316 N CA 0.203 53.251 53.050 -0.003 0.000 0.898 316 N CB 0.038 38.537 38.487 0.020 0.000 1.176 316 N HN 0.306 nan 8.380 nan 0.000 0.507 317 Y N -0.351 119.982 120.300 0.054 0.000 2.329 317 Y HA 0.209 4.757 4.550 -0.004 0.000 0.328 317 Y C -0.331 175.610 175.900 0.067 0.000 0.992 317 Y CA -0.992 57.096 58.100 -0.019 0.000 1.151 317 Y CB 0.667 38.991 38.460 -0.228 0.000 1.150 317 Y HN 0.056 nan 8.280 nan 0.000 0.450 318 Y N 0.849 121.213 120.300 0.108 0.000 3.037 318 Y HA -0.281 4.267 4.550 -0.004 0.000 0.204 318 Y C 0.727 176.600 175.900 -0.045 0.000 1.275 318 Y CA 0.002 58.133 58.100 0.052 0.000 1.066 318 Y CB -0.983 37.572 38.460 0.159 0.000 1.305 318 Y HN 0.592 nan 8.280 nan 0.000 0.499 319 R N 2.506 122.973 120.500 -0.056 0.000 2.357 319 R HA 0.362 4.700 4.340 -0.004 0.000 0.296 319 R C -2.411 173.731 176.300 -0.262 0.000 1.052 319 R CA -1.528 54.463 56.100 -0.182 0.000 0.988 319 R CB 0.888 30.996 30.300 -0.321 0.000 1.025 319 R HN -0.006 nan 8.270 nan 0.000 0.469 320 P HA 0.193 nan 4.420 nan 0.000 0.285 320 P C -0.919 176.220 177.300 -0.268 0.000 1.259 320 P CA -0.186 62.711 63.100 -0.337 0.000 0.794 320 P CB 1.087 32.488 31.700 -0.499 0.000 0.940 321 N N 2.008 120.668 118.700 -0.067 0.000 2.447 321 N HA 0.184 4.922 4.740 -0.004 0.000 0.271 321 N C 1.175 176.749 175.510 0.106 0.000 1.226 321 N CA -0.607 52.492 53.050 0.082 0.000 0.980 321 N CB -0.251 nan 38.487 nan 0.000 1.206 321 N HN 0.279 nan 8.380 nan 0.000 0.558 322 L N -0.555 120.823 121.223 0.258 0.000 2.131 322 L HA 0.006 4.343 4.340 -0.004 0.000 0.210 322 L C 2.694 179.586 176.870 0.037 0.000 1.092 322 L CA 1.328 56.336 54.840 0.281 0.000 0.759 322 L CB -0.287 42.047 42.059 0.458 0.000 0.903 322 L HN 0.777 nan 8.230 nan 0.000 0.435 323 R N -1.195 119.134 120.500 -0.285 0.000 2.237 323 R HA -0.075 4.263 4.340 -0.004 0.000 0.219 323 R C 1.802 177.909 176.300 -0.322 0.000 1.080 323 R CA 0.732 56.252 56.100 -0.966 0.000 0.995 323 R CB 0.106 29.853 30.300 -0.922 0.000 0.875 323 R HN 0.231 nan 8.270 nan 0.000 0.462 324 V N -0.083 119.781 119.914 -0.082 0.000 2.575 324 V HA -0.014 4.104 4.120 -0.004 0.000 0.242 324 V C 1.700 177.814 176.094 0.034 0.000 1.045 324 V CA 1.226 63.529 62.300 0.006 0.000 1.065 324 V CB 0.074 31.892 31.823 -0.009 0.000 0.717 324 V HN 0.124 nan 8.190 nan 0.000 0.467 325 K N -0.531 119.911 120.400 0.071 0.000 2.373 325 K HA 0.313 4.631 4.320 -0.004 0.000 0.200 325 K C 0.943 177.681 176.600 0.230 0.000 1.054 325 K CA 0.215 56.603 56.287 0.168 0.000 1.065 325 K CB 1.199 33.819 32.500 0.201 0.000 0.886 325 K HN 0.304 nan 8.250 nan 0.000 0.546 326 S N 1.260 117.099 115.700 0.231 0.000 2.661 326 S HA 0.274 4.742 4.470 -0.004 0.000 0.245 326 S C -0.038 174.726 174.600 0.274 0.000 1.117 326 S CA -0.409 57.945 58.200 0.257 0.000 1.091 326 S CB 0.463 63.840 63.200 0.296 0.000 0.887 326 S HN 0.119 nan 8.310 nan 0.000 0.491 327 R N 1.783 122.421 120.500 0.230 0.000 2.543 327 R HA 0.164 4.502 4.340 -0.004 0.000 0.277 327 R C -0.683 175.710 176.300 0.155 0.000 1.074 327 R CA -0.550 55.688 56.100 0.230 0.000 1.076 327 R CB 0.235 30.633 30.300 0.163 0.000 0.993 327 R HN 0.181 nan 8.270 nan 0.000 0.459 328 D N 1.533 122.007 120.400 0.123 0.000 2.586 328 D HA -0.004 4.634 4.640 -0.004 0.000 0.234 328 D C 1.310 177.650 176.300 0.066 0.000 1.132 328 D CA 1.505 55.545 54.000 0.066 0.000 0.860 328 D CB 0.480 41.298 40.800 0.031 0.000 1.159 328 D HN 0.794 nan 8.370 nan 0.000 0.490 329 G N 2.373 111.212 108.800 0.066 0.000 2.180 329 G HA2 -0.317 3.640 3.960 -0.004 0.000 0.263 329 G HA3 -0.317 3.640 3.960 -0.004 0.000 0.263 329 G C 0.827 175.787 174.900 0.101 0.000 0.989 329 G CA 0.066 45.208 45.100 0.070 0.000 0.692 329 G HN 0.474 nan 8.290 nan 0.000 0.526 330 L N 0.994 122.293 121.223 0.127 0.000 2.629 330 L HA 0.325 4.663 4.340 -0.004 0.000 0.230 330 L C 1.069 178.124 176.870 0.308 0.000 1.151 330 L CA 1.284 56.247 54.840 0.205 0.000 0.924 330 L CB 0.420 42.566 42.059 0.145 0.000 1.137 330 L HN 0.186 nan 8.230 nan 0.000 0.457 331 T N -0.081 114.594 114.554 0.202 0.000 3.317 331 T HA 0.300 4.648 4.350 -0.004 0.000 0.361 331 T C -2.546 172.222 174.700 0.113 0.000 1.499 331 T CA -1.294 60.897 62.100 0.151 0.000 1.529 331 T CB 0.913 69.847 68.868 0.111 0.000 0.997 331 T HN -0.224 nan 8.240 nan 0.000 0.624 332 P HA 0.190 nan 4.420 nan 0.000 0.264 332 P C -0.484 176.854 177.300 0.063 0.000 1.183 332 P CA 0.026 63.181 63.100 0.091 0.000 0.763 332 P CB 0.432 32.191 31.700 0.099 0.000 0.807 333 M N 2.074 121.711 119.600 0.061 0.000 2.371 333 M HA 0.517 4.995 4.480 -0.004 0.000 0.287 333 M C -1.032 175.324 176.300 0.093 0.000 1.149 333 M CA -0.860 54.485 55.300 0.075 0.000 0.929 333 M CB 1.660 34.297 32.600 0.062 0.000 1.683 333 M HN 0.090 nan 8.290 nan 0.000 0.470 334 L N 2.267 123.567 121.223 0.127 0.000 2.439 334 L HA 0.428 4.766 4.340 -0.004 0.000 0.269 334 L C 1.030 178.033 176.870 0.221 0.000 1.179 334 L CA 0.516 55.435 54.840 0.132 0.000 0.828 334 L CB 0.300 nan 42.059 nan 0.000 1.106 334 L HN 0.994 nan 8.230 nan 0.000 0.467 335 S N -0.126 115.680 115.700 0.176 0.000 2.558 335 S HA 0.060 4.527 4.470 -0.004 0.000 0.217 335 S C 0.809 175.558 174.600 0.247 0.000 0.975 335 S CA 0.481 58.831 58.200 0.251 0.000 0.912 335 S CB -0.821 62.453 63.200 0.123 0.000 0.776 335 S HN 1.587 nan 8.310 nan 0.000 0.526 336 T N 0.520 115.149 114.554 0.125 0.000 2.909 336 T HA 0.709 5.057 4.350 -0.004 0.000 0.286 336 T C -0.384 174.287 174.700 -0.048 0.000 1.002 336 T CA -0.846 61.277 62.100 0.039 0.000 1.074 336 T CB 0.959 69.848 68.868 0.035 0.000 0.984 336 T HN 0.253 nan 8.240 nan 0.000 0.495 337 I N 2.375 122.893 120.570 -0.087 0.000 2.418 337 I HA 0.332 4.499 4.170 -0.004 0.000 0.287 337 I C -0.501 175.586 176.117 -0.050 0.000 1.008 337 I CA -1.341 59.878 61.300 -0.134 0.000 1.104 337 I CB 2.188 40.059 38.000 -0.216 0.000 1.264 337 I HN 0.437 nan 8.210 nan 0.000 0.438 338 V N 8.480 128.395 119.914 0.001 0.000 2.432 338 V HA 0.223 4.340 4.120 -0.004 0.000 0.271 338 V C -2.064 174.055 176.094 0.042 0.000 1.046 338 V CA -1.592 60.734 62.300 0.044 0.000 0.945 338 V CB 0.725 32.602 31.823 0.090 0.000 0.992 338 V HN 0.543 nan 8.190 nan 0.000 0.471 339 P HA 0.126 nan 4.420 nan 0.000 0.269 339 P C 0.592 177.916 177.300 0.039 0.000 1.209 339 P CA -0.453 62.640 63.100 -0.012 0.000 0.776 339 P CB 0.490 32.185 31.700 -0.008 0.000 0.876 340 K N 2.924 123.316 120.400 -0.013 0.000 2.211 340 K HA -0.185 4.132 4.320 -0.004 0.000 0.204 340 K C 1.145 177.820 176.600 0.125 0.000 1.047 340 K CA 1.369 57.719 56.287 0.106 0.000 0.935 340 K CB -0.403 32.097 32.500 0.000 0.000 0.728 340 K HN 0.365 nan 8.250 nan 0.000 0.452 341 E N 1.356 121.590 120.200 0.055 0.000 2.268 341 E HA -0.120 4.228 4.350 -0.004 0.000 0.195 341 E C 1.844 178.473 176.600 0.048 0.000 0.995 341 E CA 1.179 57.605 56.400 0.044 0.000 0.836 341 E CB -0.248 29.464 29.700 0.020 0.000 0.763 341 E HN 0.476 nan 8.360 nan 0.000 0.491 342 A N 1.334 124.187 122.820 0.056 0.000 2.209 342 A HA 0.090 4.408 4.320 -0.004 0.000 0.212 342 A C 1.053 178.665 177.584 0.046 0.000 1.158 342 A CA 0.271 52.335 52.037 0.046 0.000 0.742 342 A CB -0.037 18.989 19.000 0.044 0.000 0.790 342 A HN 0.114 nan 8.150 nan 0.000 0.472 343 I N 0.272 120.884 120.570 0.070 0.000 2.495 343 I HA 0.222 4.389 4.170 -0.004 0.000 0.277 343 I C -2.068 174.060 176.117 0.019 0.000 1.045 343 I CA -1.755 59.557 61.300 0.020 0.000 1.135 343 I CB 0.984 38.962 38.000 -0.035 0.000 1.241 343 I HN -0.035 nan 8.210 nan 0.000 0.469 344 P HA -0.100 nan 4.420 nan 0.000 0.215 344 P C 0.348 177.657 177.300 0.014 0.000 1.157 344 P CA 1.494 64.603 63.100 0.016 0.000 0.874 344 P CB 0.259 31.964 31.700 0.009 0.000 0.790 345 D N -1.410 118.978 120.400 -0.020 0.000 2.736 345 D HA 0.272 4.910 4.640 -0.004 0.000 0.243 345 D C -2.317 173.897 176.300 -0.142 0.000 1.304 345 D CA -1.447 52.538 54.000 -0.025 0.000 0.934 345 D CB 1.111 nan 40.800 nan 0.000 1.382 345 D HN -0.033 nan 8.370 nan 0.000 0.571 346 P HA -0.061 nan 4.420 nan 0.000 0.230 346 P C 0.323 177.357 177.300 -0.443 0.000 1.158 346 P CA 0.854 63.638 63.100 -0.526 0.000 0.769 346 P CB -0.056 31.222 31.700 -0.703 0.000 0.807 347 H N -0.965 118.059 119.070 -0.077 0.000 2.538 347 H HA 0.215 4.769 4.556 -0.004 0.000 0.286 347 H C 0.799 176.099 175.328 -0.045 0.000 1.035 347 H CA 0.029 56.044 56.048 -0.055 0.000 1.169 347 H CB -0.454 29.283 29.762 -0.041 0.000 1.417 347 H HN 0.172 nan 8.280 nan 0.000 0.567 348 N N 0.954 119.656 118.700 0.004 0.000 2.646 348 N HA 0.154 4.892 4.740 -0.004 0.000 0.296 348 N C -1.454 174.045 175.510 -0.018 0.000 1.886 348 N CA -0.017 53.037 53.050 0.007 0.000 0.855 348 N CB 0.485 38.978 38.487 0.010 0.000 1.336 348 N HN 0.102 nan 8.380 nan 0.000 0.496 349 L N 0.522 121.731 121.223 -0.023 0.000 2.381 349 L HA 0.501 4.839 4.340 -0.004 0.000 0.268 349 L C 0.146 177.021 176.870 0.009 0.000 0.997 349 L CA -0.805 54.019 54.840 -0.027 0.000 0.818 349 L CB 2.016 44.031 42.059 -0.073 0.000 1.310 349 L HN -0.025 nan 8.230 nan 0.000 0.416 350 T N 3.269 117.827 114.554 0.007 0.000 2.884 350 T HA 0.554 4.902 4.350 -0.004 0.000 0.298 350 T C -0.245 174.461 174.700 0.010 0.000 0.998 350 T CA -0.208 61.901 62.100 0.014 0.000 1.124 350 T CB 0.566 69.440 68.868 0.010 0.000 0.931 350 T HN 0.155 nan 8.240 nan 0.000 0.531 351 L N 3.766 124.989 121.223 0.000 0.000 2.334 351 L HA 0.682 5.020 4.340 -0.004 0.000 0.276 351 L C 0.428 177.261 176.870 -0.063 0.000 1.014 351 L CA -0.591 54.236 54.840 -0.021 0.000 0.815 351 L CB 1.438 43.475 42.059 -0.038 0.000 1.268 351 L HN 0.457 nan 8.230 nan 0.000 0.428 352 R N 0.532 120.991 120.500 -0.068 0.000 2.740 352 R HA 0.823 5.161 4.340 -0.004 0.000 0.273 352 R C -1.284 174.896 176.300 -0.201 0.000 0.998 352 R CA -0.885 55.111 56.100 -0.172 0.000 0.900 352 R CB 2.545 32.724 30.300 -0.201 0.000 1.223 352 R HN 0.554 nan 8.270 nan 0.000 0.466 353 T N 1.849 116.175 114.554 -0.379 0.000 2.861 353 T HA 0.591 4.939 4.350 -0.004 0.000 0.287 353 T C -1.103 173.249 174.700 -0.580 0.000 1.003 353 T CA -0.496 61.350 62.100 -0.425 0.000 0.977 353 T CB 0.762 69.212 68.868 -0.698 0.000 0.996 353 T HN 0.220 nan 8.240 nan 0.000 0.448 354 F N 1.198 121.003 119.950 -0.243 0.000 2.520 354 F HA 0.670 5.195 4.527 -0.003 0.000 0.322 354 F C -0.260 175.439 175.800 -0.167 0.000 1.103 354 F CA -1.140 56.759 58.000 -0.168 0.000 0.926 354 F CB 1.750 40.692 39.000 -0.097 0.000 1.154 354 F HN 0.176 nan 8.300 nan 0.000 0.453 355 V N 3.105 123.053 119.914 0.057 0.000 2.407 355 V HA 0.289 4.407 4.120 -0.004 0.000 0.291 355 V C -0.341 175.795 176.094 0.071 0.000 1.018 355 V CA -1.326 61.000 62.300 0.044 0.000 0.842 355 V CB 1.285 33.130 31.823 0.037 0.000 0.996 355 V HN 0.853 nan 8.190 nan 0.000 0.426 356 N N 3.996 122.732 118.700 0.060 0.000 2.710 356 N HA -0.242 4.496 4.740 -0.004 0.000 0.249 356 N C 1.237 176.778 175.510 0.052 0.000 1.059 356 N CA 1.470 54.547 53.050 0.044 0.000 0.720 356 N CB -1.088 37.422 38.487 0.038 0.000 0.983 356 N HN 1.576 nan 8.380 nan 0.000 0.544 357 G N -0.583 108.262 108.800 0.076 0.000 2.205 357 G HA2 -0.368 3.590 3.960 -0.004 0.000 0.261 357 G HA3 -0.368 3.590 3.960 -0.004 0.000 0.261 357 G C -0.205 174.828 174.900 0.222 0.000 0.980 357 G CA 0.646 45.797 45.100 0.085 0.000 0.632 357 G HN 0.691 nan 8.290 nan 0.000 0.533 358 E N 0.401 120.709 120.200 0.180 0.000 2.259 358 E HA 0.489 4.837 4.350 -0.004 0.000 0.281 358 E C 0.037 176.690 176.600 0.088 0.000 1.027 358 E CA -0.959 55.519 56.400 0.129 0.000 0.838 358 E CB 0.671 30.406 29.700 0.059 0.000 1.066 358 E HN 0.307 nan 8.360 nan 0.000 0.401 359 L N 5.616 126.829 121.223 -0.016 0.000 2.361 359 L HA 0.153 4.490 4.340 -0.004 0.000 0.278 359 L C 0.653 177.380 176.870 -0.238 0.000 1.113 359 L CA 0.599 55.212 54.840 -0.379 0.000 0.849 359 L CB 0.346 42.209 42.059 -0.328 0.000 1.155 359 L HN 0.646 nan 8.230 nan 0.000 0.452 360 R N 2.624 122.950 120.500 -0.291 0.000 2.342 360 R HA 0.204 4.542 4.340 -0.004 0.000 0.204 360 R C -0.147 176.092 176.300 -0.102 0.000 0.882 360 R CA -0.034 55.988 56.100 -0.131 0.000 1.041 360 R CB 0.641 30.917 30.300 -0.040 0.000 1.188 360 R HN 0.708 nan 8.270 nan 0.000 0.598 361 Q N 0.969 120.644 119.800 -0.208 0.000 2.347 361 Q HA 0.290 4.628 4.340 -0.004 0.000 0.271 361 Q C -1.745 174.137 176.000 -0.196 0.000 1.064 361 Q CA -0.475 55.252 55.803 -0.127 0.000 0.800 361 Q CB 2.511 31.239 28.738 -0.017 0.000 1.304 361 Q HN -0.048 nan 8.270 nan 0.000 0.438 362 Q N 1.998 121.716 119.800 -0.136 0.000 2.309 362 Q HA 0.748 5.085 4.340 -0.004 0.000 0.273 362 Q C -1.626 174.323 176.000 -0.085 0.000 1.040 362 Q CA -0.520 55.209 55.803 -0.124 0.000 0.834 362 Q CB 2.180 30.850 28.738 -0.114 0.000 1.345 362 Q HN 0.854 nan 8.270 nan 0.000 0.414 363 G N 0.455 109.212 108.800 -0.072 0.000 2.682 363 G HA2 0.600 4.558 3.960 -0.004 0.000 0.303 363 G HA3 0.600 4.558 3.960 -0.004 0.000 0.303 363 G C -1.642 173.279 174.900 0.034 0.000 1.341 363 G CA -0.188 44.896 45.100 -0.027 0.000 0.784 363 G HN 0.455 nan 8.290 nan 0.000 0.497 364 T N -1.789 112.843 114.554 0.129 0.000 2.909 364 T HA 0.494 4.842 4.350 -0.004 0.000 0.299 364 T C 1.492 176.349 174.700 0.262 0.000 1.073 364 T CA 0.722 62.909 62.100 0.145 0.000 0.999 364 T CB 1.352 70.267 68.868 0.079 0.000 1.098 364 T HN 1.210 nan 8.240 nan 0.000 0.477 365 T N 1.354 116.017 114.554 0.182 0.000 3.098 365 T HA 0.071 4.418 4.350 -0.004 0.000 0.266 365 T C 2.094 176.812 174.700 0.029 0.000 1.145 365 T CA 0.931 63.093 62.100 0.103 0.000 1.092 365 T CB -0.408 68.482 68.868 0.037 0.000 0.908 365 T HN 0.697 nan 8.240 nan 0.000 0.526 366 A N 1.871 124.720 122.820 0.048 0.000 2.070 366 A HA -0.041 4.277 4.320 -0.004 0.000 0.220 366 A C 1.897 179.460 177.584 -0.034 0.000 1.159 366 A CA 1.251 53.297 52.037 0.016 0.000 0.656 366 A CB -0.403 18.608 19.000 0.018 0.000 0.800 366 A HN 0.451 nan 8.150 nan 0.000 0.453 367 D N -0.412 119.972 120.400 -0.027 0.000 2.328 367 D HA 0.181 4.819 4.640 -0.004 0.000 0.221 367 D C 0.156 176.276 176.300 -0.301 0.000 1.072 367 D CA -0.018 53.939 54.000 -0.070 0.000 0.850 367 D CB -0.086 40.782 40.800 0.113 0.000 0.922 367 D HN 0.379 nan 8.370 nan 0.000 0.516 368 L N 1.038 122.001 121.223 -0.434 0.000 2.499 368 L HA 0.046 4.384 4.340 -0.004 0.000 0.273 368 L C 1.853 178.495 176.870 -0.379 0.000 1.195 368 L CA -0.167 54.355 54.840 -0.530 0.000 0.882 368 L CB 0.983 42.854 42.059 -0.313 0.000 1.133 368 L HN -0.107 nan 8.230 nan 0.000 0.483 369 I N 2.076 122.391 120.570 -0.424 0.000 2.235 369 I HA -0.121 4.047 4.170 -0.004 0.000 0.241 369 I C 0.284 175.918 176.117 -0.805 0.000 1.085 369 I CA 1.034 61.970 61.300 -0.607 0.000 1.378 369 I CB 0.046 37.636 38.000 -0.684 0.000 1.076 369 I HN 0.318 nan 8.210 nan 0.000 0.415 370 F N 1.802 121.567 119.950 -0.309 0.000 2.385 370 F HA 0.244 4.769 4.527 -0.004 0.000 0.360 370 F C 0.971 176.683 175.800 -0.147 0.000 1.122 370 F CA -1.080 56.694 58.000 -0.376 0.000 1.090 370 F CB 0.761 39.525 39.000 -0.392 0.000 1.150 370 F HN -0.079 nan 8.300 nan 0.000 0.472 371 S N 1.630 117.367 115.700 0.061 0.000 2.608 371 S HA 0.221 4.689 4.470 -0.004 0.000 0.261 371 S C 1.108 175.905 174.600 0.329 0.000 1.314 371 S CA -0.804 57.480 58.200 0.140 0.000 0.992 371 S CB 1.155 64.299 63.200 -0.093 0.000 0.935 371 S HN 0.383 nan 8.310 nan 0.000 0.564 372 V N 2.177 122.397 119.914 0.511 0.000 2.255 372 V HA -0.070 4.047 4.120 -0.004 0.000 0.247 372 V C -0.653 175.586 176.094 0.242 0.000 1.051 372 V CA 1.937 64.424 62.300 0.312 0.000 1.018 372 V CB -1.962 30.005 31.823 0.239 0.000 0.641 372 V HN 0.745 nan 8.190 nan 0.000 0.445 373 P HA -0.183 nan 4.420 nan 0.000 0.216 373 P C 1.711 179.101 177.300 0.150 0.000 1.150 373 P CA 1.434 64.633 63.100 0.165 0.000 0.837 373 P CB -0.144 31.648 31.700 0.154 0.000 0.786 374 F N 0.190 120.186 119.950 0.076 0.000 2.102 374 F HA -0.169 4.355 4.527 -0.004 0.000 0.298 374 F C 1.996 177.835 175.800 0.065 0.000 1.105 374 F CA 1.495 59.542 58.000 0.079 0.000 1.239 374 F CB -0.887 38.188 39.000 0.125 0.000 0.991 374 F HN -0.256 nan 8.300 nan 0.000 0.474 375 L N -0.254 121.169 121.223 0.332 0.000 2.046 375 L HA -0.225 4.113 4.340 -0.004 0.000 0.208 375 L C 2.455 179.333 176.870 0.013 0.000 1.077 375 L CA 1.372 56.322 54.840 0.184 0.000 0.747 375 L CB -0.653 41.488 42.059 0.137 0.000 0.896 375 L HN 0.163 nan 8.230 nan 0.000 0.432 376 I N -0.232 120.323 120.570 -0.024 0.000 2.226 376 I HA -0.291 3.877 4.170 -0.004 0.000 0.245 376 I C 2.754 178.758 176.117 -0.189 0.000 1.100 376 I CA 1.224 62.448 61.300 -0.126 0.000 1.374 376 I CB -0.410 37.542 38.000 -0.079 0.000 1.057 376 I HN 0.203 nan 8.210 nan 0.000 0.413 377 A N 0.021 122.743 122.820 -0.163 0.000 1.873 377 A HA -0.268 4.050 4.320 -0.004 0.000 0.215 377 A C 2.296 179.734 177.584 -0.243 0.000 1.186 377 A CA 1.427 53.333 52.037 -0.218 0.000 0.616 377 A CB -1.053 17.814 19.000 -0.222 0.000 0.823 377 A HN 0.506 nan 8.150 nan 0.000 0.442 378 Y N 0.567 120.634 120.300 -0.389 0.000 2.128 378 Y HA -0.201 4.347 4.550 -0.004 0.000 0.284 378 Y C 1.951 177.720 175.900 -0.218 0.000 1.154 378 Y CA 2.081 59.995 58.100 -0.310 0.000 1.149 378 Y CB -0.257 38.030 38.460 -0.290 0.000 0.976 378 Y HN 0.214 nan 8.280 nan 0.000 0.505 379 L N -0.470 120.568 121.223 -0.309 0.000 2.072 379 L HA -0.156 4.182 4.340 -0.004 0.000 0.205 379 L C 2.678 179.010 176.870 -0.897 0.000 1.079 379 L CA 1.413 55.804 54.840 -0.748 0.000 0.752 379 L CB -0.831 40.839 42.059 -0.649 0.000 0.906 379 L HN 0.347 nan 8.230 nan 0.000 0.436 380 S N -1.064 114.304 115.700 -0.554 0.000 2.507 380 S HA -0.181 4.287 4.470 -0.004 0.000 0.235 380 S C 1.793 176.151 174.600 -0.404 0.000 0.988 380 S CA 0.802 58.726 58.200 -0.460 0.000 0.944 380 S CB -0.279 62.693 63.200 -0.379 0.000 0.762 380 S HN 0.398 nan 8.310 nan 0.000 0.526 381 E N 1.518 121.484 120.200 -0.391 0.000 2.204 381 E HA -0.123 4.225 4.350 -0.004 0.000 0.194 381 E C 1.136 177.633 176.600 -0.173 0.000 0.989 381 E CA 1.167 57.422 56.400 -0.242 0.000 0.824 381 E CB -0.106 29.482 29.700 -0.188 0.000 0.756 381 E HN 0.880 nan 8.360 nan 0.000 0.477 382 F N -0.664 119.111 119.950 -0.293 0.000 2.746 382 F HA 0.386 4.911 4.527 -0.003 0.000 0.320 382 F C 0.306 175.964 175.800 -0.237 0.000 1.097 382 F CA -0.788 57.052 58.000 -0.268 0.000 1.195 382 F CB 0.048 38.865 39.000 -0.305 0.000 1.056 382 F HN -0.189 nan 8.300 nan 0.000 0.562 383 M N -0.464 118.777 119.600 -0.598 0.000 2.534 383 M HA 0.494 4.971 4.480 -0.004 0.000 0.280 383 M C -1.260 174.871 176.300 -0.282 0.000 1.217 383 M CA -0.709 54.374 55.300 -0.362 0.000 0.893 383 M CB 1.838 34.247 32.600 -0.318 0.000 1.730 383 M HN -0.223 nan 8.290 nan 0.000 0.483 384 T N 3.404 117.877 114.554 -0.136 0.000 2.814 384 T HA 0.491 4.838 4.350 -0.004 0.000 0.297 384 T C -0.101 174.579 174.700 -0.032 0.000 0.956 384 T CA -0.256 61.797 62.100 -0.078 0.000 1.123 384 T CB -0.079 68.788 68.868 -0.000 0.000 0.902 384 T HN 0.429 nan 8.240 nan 0.000 0.528 385 L N 4.407 125.589 121.223 -0.069 0.000 2.334 385 L HA 0.497 4.835 4.340 -0.004 0.000 0.277 385 L C 0.445 177.346 176.870 0.052 0.000 1.075 385 L CA -0.746 54.086 54.840 -0.013 0.000 0.804 385 L CB 0.843 42.837 42.059 -0.108 0.000 1.174 385 L HN 0.601 nan 8.230 nan 0.000 0.438 386 N N 1.914 120.673 118.700 0.099 0.000 2.328 386 N HA 0.464 5.202 4.740 -0.004 0.000 0.299 386 N C -2.725 172.854 175.510 0.115 0.000 1.179 386 N CA -1.504 51.630 53.050 0.139 0.000 0.793 386 N CB 1.799 40.425 38.487 0.231 0.000 1.366 386 N HN 0.313 nan 8.380 nan 0.000 0.493 387 P HA 0.048 nan 4.420 nan 0.000 0.262 387 P C 0.624 177.987 177.300 0.104 0.000 1.182 387 P CA 1.051 64.211 63.100 0.101 0.000 0.761 387 P CB 0.449 32.208 31.700 0.099 0.000 0.795 388 G N 2.125 110.980 108.800 0.092 0.000 2.234 388 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.235 388 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.235 388 G C 0.099 175.051 174.900 0.086 0.000 0.997 388 G CA -0.254 44.913 45.100 0.112 0.000 0.623 388 G HN 0.494 nan 8.290 nan 0.000 0.514 389 D N 0.855 121.296 120.400 0.068 0.000 2.443 389 D HA 0.499 5.137 4.640 -0.004 0.000 0.234 389 D C 0.885 177.264 176.300 0.132 0.000 1.172 389 D CA 0.792 54.852 54.000 0.098 0.000 0.878 389 D CB 0.431 41.341 40.800 0.183 0.000 1.204 389 D HN 0.423 nan 8.370 nan 0.000 0.453 390 M N 1.039 120.742 119.600 0.171 0.000 2.518 390 M HA 0.489 4.966 4.480 -0.004 0.000 0.300 390 M C -0.759 175.668 176.300 0.212 0.000 1.175 390 M CA -0.577 54.817 55.300 0.157 0.000 0.890 390 M CB 2.341 35.023 32.600 0.137 0.000 1.710 390 M HN 0.107 nan 8.290 nan 0.000 0.453 391 I N 1.976 122.631 120.570 0.142 0.000 2.476 391 I HA 0.463 4.631 4.170 -0.004 0.000 0.281 391 I C -0.263 175.917 176.117 0.105 0.000 1.040 391 I CA -0.721 60.655 61.300 0.127 0.000 1.094 391 I CB 1.783 39.807 38.000 0.041 0.000 1.219 391 I HN 0.765 nan 8.210 nan 0.000 0.450 392 A N 3.701 126.574 122.820 0.088 0.000 2.395 392 A HA 0.353 4.671 4.320 -0.004 0.000 0.286 392 A C 1.205 178.848 177.584 0.097 0.000 1.193 392 A CA -0.199 51.888 52.037 0.083 0.000 0.852 392 A CB -0.198 18.832 19.000 0.049 0.000 1.118 392 A HN 0.827 nan 8.150 nan 0.000 0.524 393 T N 0.259 114.894 114.554 0.135 0.000 3.194 393 T HA 0.465 4.813 4.350 -0.004 0.000 0.251 393 T C 0.997 175.833 174.700 0.228 0.000 1.132 393 T CA 0.602 62.795 62.100 0.155 0.000 1.028 393 T CB -0.647 68.306 68.868 0.141 0.000 0.976 393 T HN 2.317 nan 8.240 nan 0.000 0.535 394 G N -0.365 108.587 108.800 0.254 0.000 2.483 394 G HA2 0.227 4.185 3.960 -0.004 0.000 0.521 394 G HA3 0.227 4.185 3.960 -0.004 0.000 0.521 394 G C -0.713 174.384 174.900 0.328 0.000 1.278 394 G CA -0.443 44.855 45.100 0.329 0.000 0.965 394 G HN 0.654 nan 8.290 nan 0.000 0.504 395 T N 1.892 116.552 114.554 0.177 0.000 2.916 395 T HA 0.771 5.119 4.350 -0.004 0.000 0.305 395 T C -2.605 171.735 174.700 -0.600 0.000 1.119 395 T CA -0.369 61.590 62.100 -0.234 0.000 1.008 395 T CB 2.347 71.194 68.868 -0.035 0.000 1.129 395 T HN 0.639 nan 8.240 nan 0.000 0.480 396 P HA 0.300 nan 4.420 nan 0.000 0.277 396 P C -0.445 176.719 177.300 -0.228 0.000 1.271 396 P CA -0.440 62.276 63.100 -0.640 0.000 0.795 396 P CB 0.524 31.878 31.700 -0.578 0.000 1.101 397 K N -1.442 118.895 120.400 -0.105 0.000 2.234 397 K HA 0.443 4.761 4.320 -0.004 0.000 0.251 397 K C 1.125 177.689 176.600 -0.059 0.000 1.011 397 K CA 0.340 56.585 56.287 -0.071 0.000 0.889 397 K CB -1.060 31.418 32.500 -0.038 0.000 1.011 397 K HN 1.091 nan 8.250 nan 0.000 0.505 398 G N -0.086 108.687 108.800 -0.044 0.000 2.455 398 G HA2 -0.133 3.825 3.960 -0.004 0.000 0.169 398 G HA3 -0.133 3.825 3.960 -0.004 0.000 0.169 398 G C -0.361 174.574 174.900 0.058 0.000 1.074 398 G CA -0.413 44.689 45.100 0.004 0.000 0.796 398 G HN 0.373 nan 8.290 nan 0.000 0.489 399 L N 0.694 121.877 121.223 -0.067 0.000 2.379 399 L HA 0.850 5.188 4.340 -0.004 0.000 0.269 399 L C 0.896 177.697 176.870 -0.115 0.000 1.084 399 L CA -0.124 54.569 54.840 -0.245 0.000 0.802 399 L CB 1.746 43.518 42.059 -0.479 0.000 1.175 399 L HN 0.655 nan 8.230 nan 0.000 0.448 400 S N -1.048 114.484 115.700 -0.279 0.000 2.615 400 S HA 0.308 4.776 4.470 -0.004 0.000 0.269 400 S C -1.318 173.065 174.600 -0.361 0.000 1.161 400 S CA -1.110 57.028 58.200 -0.104 0.000 0.817 400 S CB 1.747 65.004 63.200 0.095 0.000 1.131 400 S HN 0.576 nan 8.310 nan 0.000 0.467 401 D N 0.557 120.722 120.400 -0.391 0.000 2.389 401 D HA 0.462 5.099 4.640 -0.004 0.000 0.247 401 D C -0.050 176.169 176.300 -0.135 0.000 1.128 401 D CA 0.081 53.805 54.000 -0.460 0.000 0.884 401 D CB 1.151 41.768 40.800 -0.304 0.000 1.194 401 D HN 0.905 nan 8.370 nan 0.000 0.441 402 V N 1.700 121.553 119.914 -0.101 0.000 2.735 402 V HA 0.841 4.958 4.120 -0.004 0.000 0.310 402 V C -0.284 175.785 176.094 -0.041 0.000 1.061 402 V CA -0.858 61.448 62.300 0.011 0.000 0.913 402 V CB 1.356 33.262 31.823 0.140 0.000 1.005 402 V HN 0.470 nan 8.190 nan 0.000 0.428 403 V N 0.046 119.949 119.914 -0.019 0.000 3.130 403 V HA 0.798 4.915 4.120 -0.004 0.000 0.310 403 V C -2.931 173.149 176.094 -0.024 0.000 1.158 403 V CA -2.930 59.350 62.300 -0.033 0.000 1.029 403 V CB 1.662 33.472 31.823 -0.021 0.000 1.057 403 V HN 0.749 nan 8.190 nan 0.000 0.436 404 P HA 0.278 nan 4.420 nan 0.000 0.263 404 P C 1.010 178.306 177.300 -0.007 0.000 1.175 404 P CA 2.394 65.482 63.100 -0.021 0.000 0.761 404 P CB 0.541 32.229 31.700 -0.019 0.000 0.794 405 G N 1.856 110.655 108.800 -0.002 0.000 2.258 405 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.233 405 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.233 405 G C -0.007 174.902 174.900 0.014 0.000 1.006 405 G CA -0.256 44.848 45.100 0.006 0.000 0.620 405 G HN 0.509 nan 8.290 nan 0.000 0.511 406 D N 1.190 121.601 120.400 0.019 0.000 2.414 406 D HA 0.455 5.093 4.640 -0.004 0.000 0.242 406 D C 0.372 176.700 176.300 0.047 0.000 1.129 406 D CA 0.282 54.303 54.000 0.036 0.000 0.885 406 D CB 1.179 42.009 40.800 0.050 0.000 1.198 406 D HN 0.521 nan 8.370 nan 0.000 0.437 407 E N 1.318 121.546 120.200 0.048 0.000 2.113 407 E HA 0.391 4.738 4.350 -0.004 0.000 0.273 407 E C -1.407 175.231 176.600 0.063 0.000 0.924 407 E CA -0.706 55.725 56.400 0.051 0.000 0.764 407 E CB 0.941 30.658 29.700 0.029 0.000 1.104 407 E HN 0.060 nan 8.360 nan 0.000 0.406 408 V N 5.218 125.185 119.914 0.087 0.000 2.384 408 V HA 0.340 4.457 4.120 -0.004 0.000 0.287 408 V C -0.422 175.702 176.094 0.049 0.000 1.020 408 V CA -0.777 61.566 62.300 0.071 0.000 0.850 408 V CB 1.617 33.532 31.823 0.154 0.000 0.987 408 V HN 0.487 nan 8.190 nan 0.000 0.436 409 V N 5.877 125.815 119.914 0.040 0.000 2.409 409 V HA 0.585 4.702 4.120 -0.004 0.000 0.291 409 V C -0.160 175.975 176.094 0.068 0.000 1.020 409 V CA -0.637 61.696 62.300 0.056 0.000 0.848 409 V CB 1.933 33.783 31.823 0.046 0.000 0.990 409 V HN 0.738 nan 8.190 nan 0.000 0.430 410 V N 1.725 121.657 119.914 0.029 0.000 2.667 410 V HA 0.842 4.960 4.120 -0.004 0.000 0.308 410 V C -0.598 175.527 176.094 0.051 0.000 1.048 410 V CA -0.577 61.731 62.300 0.013 0.000 0.928 410 V CB 1.961 33.764 31.823 -0.032 0.000 1.004 410 V HN 0.936 nan 8.190 nan 0.000 0.444 411 E N 1.743 121.979 120.200 0.061 0.000 2.304 411 E HA 0.679 5.027 4.350 -0.004 0.000 0.277 411 E C -2.024 174.602 176.600 0.043 0.000 0.898 411 E CA -0.616 55.824 56.400 0.068 0.000 0.764 411 E CB 2.668 32.447 29.700 0.132 0.000 1.216 411 E HN 0.727 nan 8.360 nan 0.000 0.419 412 V N 3.644 123.577 119.914 0.032 0.000 2.487 412 V HA 0.207 4.324 4.120 -0.004 0.000 0.298 412 V C 0.022 176.121 176.094 0.009 0.000 1.028 412 V CA -0.831 61.479 62.300 0.017 0.000 0.860 412 V CB 1.555 33.386 31.823 0.013 0.000 0.991 412 V HN 0.739 nan 8.190 nan 0.000 0.427 413 E N 3.238 123.440 120.200 0.004 0.000 2.694 413 E HA 0.086 4.434 4.350 -0.004 0.000 0.250 413 E C 1.358 177.947 176.600 -0.017 0.000 0.963 413 E CA 1.194 57.593 56.400 -0.001 0.000 0.949 413 E CB 0.215 29.912 29.700 -0.005 0.000 0.911 413 E HN 1.158 nan 8.360 nan 0.000 0.500 414 G N 2.642 111.438 108.800 -0.007 0.000 2.189 414 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.267 414 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.267 414 G C 0.691 175.591 174.900 -0.001 0.000 0.975 414 G CA 0.468 45.563 45.100 -0.009 0.000 0.644 414 G HN 0.485 nan 8.290 nan 0.000 0.537 415 V N -0.761 119.155 119.914 0.004 0.000 3.013 415 V HA 0.677 4.794 4.120 -0.004 0.000 0.238 415 V C 1.384 177.499 176.094 0.034 0.000 1.161 415 V CA 1.665 63.981 62.300 0.026 0.000 1.170 415 V CB 0.625 32.463 31.823 0.025 0.000 0.917 415 V HN 1.731 nan 8.190 nan 0.000 0.478 416 G N 0.058 108.875 108.800 0.029 0.000 2.316 416 G HA2 0.455 4.413 3.960 -0.004 0.000 0.296 416 G HA3 0.455 4.413 3.960 -0.004 0.000 0.296 416 G C -1.647 173.271 174.900 0.030 0.000 1.399 416 G CA -0.755 44.363 45.100 0.031 0.000 0.833 416 G HN 0.194 nan 8.290 nan 0.000 0.565 417 R N -0.329 120.186 120.500 0.026 0.000 2.513 417 R HA 0.701 5.039 4.340 -0.004 0.000 0.301 417 R C -1.803 174.511 176.300 0.024 0.000 0.968 417 R CA -0.809 55.304 56.100 0.023 0.000 0.872 417 R CB 1.603 31.905 30.300 0.004 0.000 1.177 417 R HN 0.676 nan 8.270 nan 0.000 0.444 418 L N 5.459 126.699 121.223 0.029 0.000 2.372 418 L HA 0.463 4.801 4.340 -0.004 0.000 0.274 418 L C -1.513 175.376 176.870 0.031 0.000 0.988 418 L CA -0.585 54.274 54.840 0.033 0.000 0.833 418 L CB 2.031 44.112 42.059 0.037 0.000 1.236 418 L HN 0.412 nan 8.230 nan 0.000 0.410 419 V N 4.833 124.767 119.914 0.033 0.000 2.532 419 V HA 0.631 4.749 4.120 -0.004 0.000 0.295 419 V C -0.245 175.885 176.094 0.060 0.000 1.041 419 V CA -0.556 61.766 62.300 0.037 0.000 0.926 419 V CB 1.686 33.521 31.823 0.021 0.000 0.992 419 V HN 0.911 nan 8.190 nan 0.000 0.457 420 N N 2.665 121.414 118.700 0.080 0.000 2.396 420 N HA 0.566 5.304 4.740 -0.004 0.000 0.275 420 N C -1.298 174.275 175.510 0.105 0.000 1.218 420 N CA -0.794 52.325 53.050 0.116 0.000 0.812 420 N CB 2.207 40.819 38.487 0.209 0.000 1.592 420 N HN 0.604 nan 8.380 nan 0.000 0.480 421 R N 2.077 122.628 120.500 0.084 0.000 2.476 421 R HA 0.510 4.848 4.340 -0.004 0.000 0.305 421 R C -0.568 175.748 176.300 0.028 0.000 0.965 421 R CA -0.855 55.277 56.100 0.054 0.000 0.867 421 R CB 1.202 31.522 30.300 0.033 0.000 1.176 421 R HN 0.466 nan 8.270 nan 0.000 0.447 422 I N 4.185 124.762 120.570 0.011 0.000 2.519 422 I HA 0.206 4.373 4.170 -0.004 0.000 0.287 422 I C 0.688 176.784 176.117 -0.034 0.000 1.047 422 I CA -0.296 60.977 61.300 -0.046 0.000 1.381 422 I CB 0.940 38.902 38.000 -0.062 0.000 1.417 422 I HN 0.389 nan 8.210 nan 0.000 0.540 423 V N 2.364 122.250 119.914 -0.047 0.000 3.102 423 V HA 0.787 4.905 4.120 -0.004 0.000 0.312 423 V C 0.038 176.111 176.094 -0.035 0.000 1.135 423 V CA -0.856 61.426 62.300 -0.030 0.000 1.022 423 V CB 1.550 33.362 31.823 -0.017 0.000 1.056 423 V HN 0.832 nan 8.190 nan 0.000 0.436 424 S N 0.087 115.773 115.700 -0.023 0.000 2.669 424 S HA 0.392 4.860 4.470 -0.004 0.000 0.270 424 S C 0.727 175.319 174.600 -0.014 0.000 1.225 424 S CA 0.071 58.258 58.200 -0.020 0.000 0.991 424 S CB 1.015 64.208 63.200 -0.012 0.000 0.987 424 S HN 0.844 nan 8.310 nan 0.000 0.552 425 E N 0.356 120.552 120.200 -0.008 0.000 2.085 425 E HA -0.219 4.129 4.350 -0.004 0.000 0.194 425 E C 1.805 178.405 176.600 -0.000 0.000 0.994 425 E CA 1.510 57.910 56.400 -0.001 0.000 0.801 425 E CB -0.173 29.531 29.700 0.008 0.000 0.743 425 E HN 0.818 nan 8.360 nan 0.000 0.453 426 E N 0.627 120.827 120.200 -0.000 0.000 2.077 426 E HA -0.141 4.207 4.350 -0.004 0.000 0.193 426 E C 1.940 178.540 176.600 -0.000 0.000 0.989 426 E CA 1.730 58.130 56.400 0.001 0.000 0.800 426 E CB -0.316 29.384 29.700 0.001 0.000 0.746 426 E HN 0.043 nan 8.360 nan 0.000 0.452 427 T N -0.123 114.430 114.554 -0.002 0.000 2.821 427 T HA -0.011 4.337 4.350 -0.004 0.000 0.267 427 T C 1.651 176.350 174.700 -0.001 0.000 1.046 427 T CA 1.325 63.423 62.100 -0.002 0.000 1.139 427 T CB -0.366 68.500 68.868 -0.004 0.000 0.871 427 T HN 0.340 nan 8.240 nan 0.000 0.454 428 A N 1.746 124.564 122.820 -0.003 0.000 2.206 428 A HA 0.065 4.383 4.320 -0.004 0.000 0.211 428 A C 1.260 178.845 177.584 0.000 0.000 1.158 428 A CA 0.298 52.334 52.037 -0.001 0.000 0.761 428 A CB -0.386 18.613 19.000 -0.003 0.000 0.801 428 A HN 0.662 nan 8.150 nan 0.000 0.473 429 K N 0.000 120.400 120.400 0.001 0.000 2.780 429 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 429 K CA 0.000 56.288 56.287 0.001 0.000 0.838 429 K CB 0.000 32.501 32.500 0.001 0.000 1.064 429 K HN 0.000 nan 8.250 nan 0.000 0.543