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 2ce7_1_E DATA FIRST_RESID 152 DATA SEQUENCE PSGNKRVTFK DVGGAEEAIE ELKEVVEFLK DPSKFNRIGA RMPKGILLVG DATA SEQUENCE PPGTGKTLLA RAVAGEANVP FFHISGSDFV ELFVGVGAAR VRDLFAQAKA DATA SEQUENCE HAPCIVFIDE IDAVGRHXXX XXXXXXXERE QTLNQLLVEM DGFDSKEGII DATA SEQUENCE VMAATNRPDI LDPALLRPGR FDKKIVVDPP DMLGRKKILE IHTRNKPLAE DATA SEQUENCE DVNLEIIAKR TPGFVGADLE NLVNEAALLA AREGRDKITM KDFEEAIDRV DATA SEQUENCE IAXXXXXXLL ISPAEKRIIA YHEAGHAVVS TVVPNGEPVH RISIIXXXXX DATA SEQUENCE XXXXXXXXXX XXKYLVSRNE LLDKLTALLG GRAAEEVVFG DVTSGAANDI DATA SEQUENCE ERATEIARNM VCQLGMSEEL GPLAWGKXXX XXXXXXXXXX LRNYSEEVAS DATA SEQUENCE KIDEEVKKIV TNCYERAKEI IRKYRKQLDN IVEILLEKET IEGDELRRIL DATA SEQUENCE SE 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 152 P HA 0.000 nan 4.420 nan 0.000 0.216 152 P C 0.000 177.106 177.300 -0.323 0.000 1.155 152 P CA 0.000 62.609 63.100 -0.817 0.000 0.800 152 P CB 0.000 31.327 31.700 -0.622 0.000 0.726 153 S N 0.153 115.740 115.700 -0.188 0.000 2.549 153 S HA 0.453 4.923 4.470 -0.000 0.000 0.283 153 S C 1.180 175.746 174.600 -0.057 0.000 1.320 153 S CA 0.545 58.728 58.200 -0.030 0.000 1.058 153 S CB 0.221 63.501 63.200 0.134 0.000 0.882 153 S HN 0.676 nan 8.310 nan 0.000 0.498 154 G N 4.377 113.148 108.800 -0.048 0.000 3.609 154 G HA2 0.168 4.128 3.960 -0.000 0.000 0.280 154 G HA3 0.168 4.128 3.960 -0.000 0.000 0.280 154 G C 0.103 174.976 174.900 -0.044 0.000 1.155 154 G CA -0.491 44.579 45.100 -0.050 0.000 0.876 154 G HN 0.588 nan 8.290 nan 0.000 0.535 155 N N 0.458 119.131 118.700 -0.045 0.000 2.447 155 N HA 0.332 5.072 4.740 -0.000 0.000 0.271 155 N C -0.072 175.396 175.510 -0.071 0.000 1.226 155 N CA -0.467 52.551 53.050 -0.053 0.000 0.980 155 N CB 0.888 39.342 38.487 -0.056 0.000 1.206 155 N HN -0.036 nan 8.380 nan 0.000 0.558 156 K N 0.745 121.101 120.400 -0.073 0.000 2.350 156 K HA 0.165 4.485 4.320 -0.000 0.000 0.279 156 K C 0.158 176.694 176.600 -0.108 0.000 1.027 156 K CA -0.191 56.050 56.287 -0.077 0.000 0.969 156 K CB 0.691 33.155 32.500 -0.061 0.000 0.954 156 K HN 0.238 nan 8.250 nan 0.000 0.474 157 R N 1.425 121.861 120.500 -0.107 0.000 2.570 157 R HA 0.061 4.401 4.340 -0.000 0.000 0.277 157 R C -0.002 176.214 176.300 -0.140 0.000 1.039 157 R CA -0.191 55.828 56.100 -0.136 0.000 1.065 157 R CB 0.190 30.421 30.300 -0.114 0.000 0.964 157 R HN 0.402 nan 8.270 nan 0.000 0.428 158 V N -0.960 118.845 119.914 -0.182 0.000 2.960 158 V HA 0.760 4.880 4.120 -0.000 0.000 0.315 158 V C 0.037 176.007 176.094 -0.206 0.000 1.087 158 V CA -0.745 61.454 62.300 -0.168 0.000 0.982 158 V CB 2.092 33.814 31.823 -0.167 0.000 1.039 158 V HN 0.944 nan 8.190 nan 0.000 0.437 159 T N -1.219 113.227 114.554 -0.180 0.000 2.831 159 T HA 0.557 4.907 4.350 -0.000 0.000 0.287 159 T C 0.525 175.134 174.700 -0.151 0.000 1.070 159 T CA -0.461 61.487 62.100 -0.253 0.000 1.010 159 T CB 1.340 70.105 68.868 -0.172 0.000 1.264 159 T HN 0.451 nan 8.240 nan 0.000 0.532 160 F N 0.585 120.509 119.950 -0.044 0.000 2.250 160 F HA -0.022 4.505 4.527 -0.000 0.000 0.301 160 F C 2.573 178.349 175.800 -0.040 0.000 1.077 160 F CA 0.661 58.639 58.000 -0.035 0.000 1.348 160 F CB -0.363 38.626 39.000 -0.019 0.000 1.040 160 F HN 0.480 nan 8.300 nan 0.000 0.509 161 K N -0.008 120.464 120.400 0.120 0.000 2.362 161 K HA -0.181 4.139 4.320 -0.000 0.000 0.202 161 K C 0.826 177.429 176.600 0.006 0.000 1.045 161 K CA 1.236 57.551 56.287 0.047 0.000 0.936 161 K CB -0.144 32.362 32.500 0.011 0.000 0.747 161 K HN 0.255 nan 8.250 nan 0.000 0.467 162 D N -0.064 120.335 120.400 -0.001 0.000 2.349 162 D HA 0.014 4.654 4.640 -0.000 0.000 0.214 162 D C -0.455 175.822 176.300 -0.039 0.000 1.063 162 D CA 0.365 54.332 54.000 -0.055 0.000 0.847 162 D CB 0.665 41.421 40.800 -0.073 0.000 0.933 162 D HN -0.111 nan 8.370 nan 0.000 0.513 163 V N 0.697 120.626 119.914 0.026 0.000 2.448 163 V HA 0.618 4.738 4.120 -0.000 0.000 0.295 163 V C 0.614 176.722 176.094 0.024 0.000 1.025 163 V CA -0.990 61.335 62.300 0.042 0.000 0.859 163 V CB 1.836 33.719 31.823 0.100 0.000 0.988 163 V HN -0.011 nan 8.190 nan 0.000 0.431 164 G N 1.950 110.762 108.800 0.019 0.000 2.388 164 G HA2 0.558 4.518 3.960 -0.000 0.000 0.330 164 G HA3 0.558 4.518 3.960 -0.000 0.000 0.330 164 G C 0.727 175.640 174.900 0.021 0.000 1.142 164 G CA -0.095 45.014 45.100 0.016 0.000 0.908 164 G HN 1.677 nan 8.290 nan 0.000 0.473 165 G N -0.348 108.457 108.800 0.009 0.000 2.249 165 G HA2 0.172 4.132 3.960 -0.000 0.000 0.273 165 G HA3 0.172 4.132 3.960 -0.000 0.000 0.273 165 G C 0.577 175.480 174.900 0.005 0.000 1.036 165 G CA 0.528 45.633 45.100 0.009 0.000 0.824 165 G HN 1.955 nan 8.290 nan 0.000 0.504 166 A N -0.892 121.922 122.820 -0.010 0.000 2.992 166 A HA 0.704 5.024 4.320 -0.000 0.000 0.263 166 A C 0.998 178.547 177.584 -0.058 0.000 0.928 166 A CA 0.758 52.784 52.037 -0.020 0.000 1.061 166 A CB 0.319 19.316 19.000 -0.005 0.000 1.173 166 A HN 0.258 nan 8.150 nan 0.000 0.482 167 E N 0.393 120.560 120.200 -0.055 0.000 2.077 167 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 167 E C 1.408 177.956 176.600 -0.087 0.000 0.989 167 E CA 1.869 58.222 56.400 -0.079 0.000 0.800 167 E CB -0.010 29.660 29.700 -0.051 0.000 0.746 167 E HN 0.710 nan 8.360 nan 0.000 0.452 168 E N 0.388 120.556 120.200 -0.055 0.000 2.072 168 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 168 E C 1.921 178.489 176.600 -0.053 0.000 0.985 168 E CA 1.245 57.618 56.400 -0.045 0.000 0.801 168 E CB -0.279 29.406 29.700 -0.025 0.000 0.750 168 E HN 0.297 nan 8.360 nan 0.000 0.452 169 A N 0.512 123.301 122.820 -0.053 0.000 1.930 169 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 169 A C 2.207 179.729 177.584 -0.104 0.000 1.175 169 A CA 0.926 52.937 52.037 -0.043 0.000 0.627 169 A CB -0.547 18.445 19.000 -0.014 0.000 0.815 169 A HN 0.174 nan 8.150 nan 0.000 0.443 170 I N -0.331 120.114 120.570 -0.208 0.000 2.226 170 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 170 I C 2.398 178.298 176.117 -0.361 0.000 1.100 170 I CA 1.168 62.184 61.300 -0.474 0.000 1.374 170 I CB -0.258 37.345 38.000 -0.660 0.000 1.057 170 I HN 0.224 nan 8.210 nan 0.000 0.413 171 E N 0.682 120.760 120.200 -0.202 0.000 2.077 171 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 171 E C 2.076 178.646 176.600 -0.051 0.000 0.989 171 E CA 1.005 57.339 56.400 -0.110 0.000 0.800 171 E CB -0.318 29.342 29.700 -0.066 0.000 0.746 171 E HN 0.423 nan 8.360 nan 0.000 0.452 172 E N 0.399 120.576 120.200 -0.038 0.000 2.085 172 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 172 E C 2.206 178.829 176.600 0.037 0.000 0.994 172 E CA 0.687 57.091 56.400 0.007 0.000 0.801 172 E CB -0.195 29.513 29.700 0.013 0.000 0.743 172 E HN 0.305 nan 8.360 nan 0.000 0.453 173 L N 0.370 121.610 121.223 0.028 0.000 2.554 173 L HA -0.020 4.320 4.340 -0.000 0.000 0.226 173 L C 2.237 179.221 176.870 0.189 0.000 1.137 173 L CA 0.338 55.252 54.840 0.123 0.000 0.863 173 L CB -0.052 42.117 42.059 0.183 0.000 0.985 173 L HN -0.023 nan 8.230 nan 0.000 0.451 174 K N 0.241 120.713 120.400 0.120 0.000 2.148 174 K HA -0.198 4.122 4.320 -0.000 0.000 0.204 174 K C 1.929 178.644 176.600 0.192 0.000 1.050 174 K CA 1.018 57.416 56.287 0.185 0.000 0.942 174 K CB 0.122 32.686 32.500 0.107 0.000 0.724 174 K HN 0.255 nan 8.250 nan 0.000 0.446 175 E N 0.337 120.638 120.200 0.168 0.000 2.077 175 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 175 E C 1.749 178.466 176.600 0.194 0.000 0.989 175 E CA 0.981 57.510 56.400 0.215 0.000 0.800 175 E CB 0.219 30.028 29.700 0.182 0.000 0.746 175 E HN 0.006 nan 8.360 nan 0.000 0.452 176 V N 0.251 120.259 119.914 0.157 0.000 2.343 176 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 176 V C 2.330 178.519 176.094 0.159 0.000 1.051 176 V CA 1.331 63.722 62.300 0.152 0.000 1.036 176 V CB -0.295 31.623 31.823 0.159 0.000 0.654 176 V HN 0.208 nan 8.190 nan 0.000 0.451 177 V N -0.207 119.809 119.914 0.170 0.000 2.255 177 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 177 V C 2.659 178.818 176.094 0.108 0.000 1.051 177 V CA 2.009 64.386 62.300 0.127 0.000 1.018 177 V CB -0.593 31.329 31.823 0.164 0.000 0.641 177 V HN 0.548 nan 8.190 nan 0.000 0.445 178 E N -0.493 119.809 120.200 0.171 0.000 2.058 178 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 178 E C 2.029 178.716 176.600 0.144 0.000 0.997 178 E CA 1.491 58.026 56.400 0.225 0.000 0.801 178 E CB -0.564 29.365 29.700 0.382 0.000 0.746 178 E HN 0.589 nan 8.360 nan 0.000 0.450 179 F N 1.547 121.285 119.950 -0.353 0.000 2.091 179 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 179 F C 2.192 177.796 175.800 -0.326 0.000 1.103 179 F CA 1.338 58.807 58.000 -0.885 0.000 1.228 179 F CB -0.494 37.930 39.000 -0.960 0.000 0.984 179 F HN -0.066 nan 8.300 nan 0.000 0.477 180 L N -0.136 120.938 121.223 -0.248 0.000 2.141 180 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 180 L C 2.472 179.235 176.870 -0.178 0.000 1.094 180 L CA 1.240 55.915 54.840 -0.273 0.000 0.763 180 L CB -0.667 41.337 42.059 -0.091 0.000 0.908 180 L HN 0.045 nan 8.230 nan 0.000 0.437 181 K N -0.626 119.726 120.400 -0.081 0.000 2.103 181 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 181 K C 0.181 176.759 176.600 -0.036 0.000 1.048 181 K CA 1.109 57.377 56.287 -0.032 0.000 0.930 181 K CB 0.043 32.559 32.500 0.026 0.000 0.716 181 K HN 0.090 nan 8.250 nan 0.000 0.444 182 D N -1.645 118.732 120.400 -0.039 0.000 2.634 182 D HA 0.133 4.773 4.640 -0.000 0.000 0.236 182 D C -2.442 173.869 176.300 0.018 0.000 1.323 182 D CA -1.523 52.477 54.000 0.000 0.000 0.884 182 D CB 1.199 42.045 40.800 0.078 0.000 1.496 182 D HN -0.238 nan 8.370 nan 0.000 0.525 183 P HA -0.128 nan 4.420 nan 0.000 0.221 183 P C 1.361 178.765 177.300 0.173 0.000 1.145 183 P CA 0.987 63.951 63.100 -0.228 0.000 0.795 183 P CB 0.243 31.673 31.700 -0.449 0.000 0.775 184 S N -1.140 114.637 115.700 0.128 0.000 2.489 184 S HA -0.025 4.445 4.470 -0.000 0.000 0.228 184 S C 1.740 176.454 174.600 0.191 0.000 0.995 184 S CA 0.523 58.811 58.200 0.147 0.000 0.934 184 S CB -0.697 62.551 63.200 0.081 0.000 0.771 184 S HN 0.099 nan 8.310 nan 0.000 0.522 185 K N 0.245 120.799 120.400 0.256 0.000 2.148 185 K HA 0.035 4.355 4.320 -0.000 0.000 0.204 185 K C 1.306 178.006 176.600 0.166 0.000 1.050 185 K CA 0.968 57.372 56.287 0.195 0.000 0.942 185 K CB -0.318 32.308 32.500 0.210 0.000 0.724 185 K HN 0.464 nan 8.250 nan 0.000 0.446 186 F N 1.827 121.871 119.950 0.157 0.000 2.188 186 F HA -0.010 4.517 4.527 0.000 0.000 0.289 186 F C 2.103 177.981 175.800 0.128 0.000 1.082 186 F CA 0.674 58.775 58.000 0.169 0.000 1.282 186 F CB -0.752 38.438 39.000 0.318 0.000 1.060 186 F HN -0.021 nan 8.300 nan 0.000 0.493 187 N N 0.405 119.321 118.700 0.360 0.000 2.205 187 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 187 N C 1.903 177.493 175.510 0.132 0.000 1.015 187 N CA 0.946 54.127 53.050 0.218 0.000 0.862 187 N CB -0.482 38.119 38.487 0.190 0.000 0.986 187 N HN 0.246 nan 8.380 nan 0.000 0.429 188 R N 0.862 121.433 120.500 0.118 0.000 2.152 188 R HA 0.017 4.357 4.340 -0.000 0.000 0.232 188 R C 1.666 177.992 176.300 0.043 0.000 1.117 188 R CA 0.874 57.016 56.100 0.069 0.000 0.981 188 R CB 0.024 30.360 30.300 0.060 0.000 0.870 188 R HN 0.380 nan 8.270 nan 0.000 0.451 189 I N -4.611 115.980 120.570 0.036 0.000 4.050 189 I HA 0.397 4.567 4.170 -0.000 0.000 0.327 189 I C 0.375 176.501 176.117 0.015 0.000 1.473 189 I CA 0.279 61.585 61.300 0.010 0.000 1.124 189 I CB 1.011 38.998 38.000 -0.022 0.000 1.129 189 I HN 0.161 nan 8.210 nan 0.000 0.428 190 G N 2.249 111.076 108.800 0.044 0.000 2.176 190 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.252 190 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.252 190 G C 0.373 175.298 174.900 0.042 0.000 1.024 190 G CA 0.128 45.255 45.100 0.046 0.000 0.755 190 G HN 0.985 nan 8.290 nan 0.000 0.507 191 A N 0.385 123.240 122.820 0.058 0.000 2.395 191 A HA 0.656 4.976 4.320 -0.000 0.000 0.286 191 A C 0.898 178.538 177.584 0.094 0.000 1.193 191 A CA 0.386 52.458 52.037 0.059 0.000 0.852 191 A CB 0.010 19.018 19.000 0.013 0.000 1.118 191 A HN 1.214 nan 8.150 nan 0.000 0.524 192 R N 3.145 123.659 120.500 0.024 0.000 2.297 192 R HA 0.627 4.967 4.340 -0.000 0.000 0.308 192 R C -0.395 175.840 176.300 -0.108 0.000 1.029 192 R CA -0.587 55.492 56.100 -0.035 0.000 0.929 192 R CB 0.704 30.985 30.300 -0.033 0.000 1.046 192 R HN 0.454 nan 8.270 nan 0.000 0.461 193 M N 3.151 122.584 119.600 -0.278 0.000 2.444 193 M HA 0.400 4.880 4.480 -0.000 0.000 0.319 193 M C -2.038 174.140 176.300 -0.202 0.000 1.183 193 M CA -2.858 52.222 55.300 -0.366 0.000 1.032 193 M CB 0.843 32.875 32.600 -0.948 0.000 1.569 193 M HN 0.651 nan 8.290 nan 0.000 0.468 194 P HA 0.208 nan 4.420 nan 0.000 0.271 194 P C -0.228 177.050 177.300 -0.037 0.000 1.218 194 P CA -0.061 62.995 63.100 -0.073 0.000 0.780 194 P CB 0.850 32.530 31.700 -0.032 0.000 0.901 195 K N 0.556 120.924 120.400 -0.052 0.000 2.243 195 K HA 0.146 4.466 4.320 -0.000 0.000 0.201 195 K C 1.161 177.778 176.600 0.028 0.000 1.051 195 K CA 0.751 57.072 56.287 0.056 0.000 0.970 195 K CB 0.060 32.454 32.500 -0.176 0.000 0.755 195 K HN 0.618 nan 8.250 nan 0.000 0.465 196 G N 1.031 109.717 108.800 -0.189 0.000 2.643 196 G HA2 0.584 4.544 3.960 -0.000 0.000 0.305 196 G HA3 0.584 4.544 3.960 -0.000 0.000 0.305 196 G C -1.180 173.736 174.900 0.026 0.000 1.387 196 G CA -0.591 44.258 45.100 -0.419 0.000 0.982 196 G HN -0.013 nan 8.290 nan 0.000 0.501 197 I N 2.272 123.007 120.570 0.276 0.000 2.410 197 I HA 0.243 4.413 4.170 -0.000 0.000 0.286 197 I C -0.791 175.540 176.117 0.358 0.000 1.009 197 I CA -0.812 60.661 61.300 0.287 0.000 1.111 197 I CB 2.120 40.240 38.000 0.200 0.000 1.262 197 I HN 0.235 nan 8.210 nan 0.000 0.443 198 L N 8.085 129.470 121.223 0.270 0.000 2.261 198 L HA 0.404 4.744 4.340 -0.000 0.000 0.289 198 L C -0.570 176.353 176.870 0.089 0.000 1.059 198 L CA 0.025 54.934 54.840 0.115 0.000 0.816 198 L CB 0.516 42.604 42.059 0.048 0.000 1.191 198 L HN 0.438 nan 8.230 nan 0.000 0.431 199 L N 6.317 127.593 121.223 0.088 0.000 2.278 199 L HA 0.436 4.776 4.340 -0.000 0.000 0.287 199 L C -0.584 176.317 176.870 0.052 0.000 1.072 199 L CA -0.565 54.332 54.840 0.095 0.000 0.819 199 L CB 1.147 43.303 42.059 0.160 0.000 1.176 199 L HN 0.305 nan 8.230 nan 0.000 0.435 200 V N 2.746 122.684 119.914 0.040 0.000 2.495 200 V HA 0.949 5.069 4.120 -0.000 0.000 0.298 200 V C 0.381 176.490 176.094 0.026 0.000 1.031 200 V CA -0.376 61.936 62.300 0.019 0.000 0.871 200 V CB 1.455 33.282 31.823 0.008 0.000 0.988 200 V HN 0.973 nan 8.190 nan 0.000 0.432 201 G N 5.312 114.126 108.800 0.022 0.000 2.328 201 G HA2 0.412 4.372 3.960 -0.000 0.000 0.299 201 G HA3 0.412 4.372 3.960 -0.000 0.000 0.299 201 G C -3.573 171.342 174.900 0.024 0.000 1.435 201 G CA -0.816 44.298 45.100 0.024 0.000 0.865 201 G HN 0.495 nan 8.290 nan 0.000 0.601 202 P HA 0.310 nan 4.420 nan 0.000 0.271 202 P C -2.482 174.832 177.300 0.024 0.000 1.233 202 P CA -0.903 62.207 63.100 0.016 0.000 0.789 202 P CB -0.070 31.637 31.700 0.012 0.000 0.951 203 P HA 0.118 nan 4.420 nan 0.000 0.271 203 P C 0.730 178.043 177.300 0.022 0.000 1.216 203 P CA 0.904 64.018 63.100 0.024 0.000 0.771 203 P CB 0.042 31.749 31.700 0.012 0.000 0.864 204 G N 2.141 110.962 108.800 0.036 0.000 2.143 204 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.248 204 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.248 204 G C 0.663 175.589 174.900 0.043 0.000 0.991 204 G CA 0.564 45.683 45.100 0.033 0.000 0.689 204 G HN 0.654 nan 8.290 nan 0.000 0.522 205 T N -2.658 111.926 114.554 0.050 0.000 3.107 205 T HA 0.468 4.818 4.350 -0.000 0.000 0.249 205 T C 2.033 176.770 174.700 0.062 0.000 1.096 205 T CA 1.281 63.413 62.100 0.054 0.000 1.012 205 T CB 0.566 69.463 68.868 0.047 0.000 0.977 205 T HN 2.136 nan 8.240 nan 0.000 0.527 206 G N 1.628 110.467 108.800 0.066 0.000 2.134 206 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.209 206 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.209 206 G C 0.775 175.712 174.900 0.061 0.000 0.993 206 G CA 0.237 45.374 45.100 0.062 0.000 0.669 206 G HN 0.500 nan 8.290 nan 0.000 0.519 207 K N -0.309 120.141 120.400 0.085 0.000 2.020 207 K HA -0.116 4.204 4.320 -0.000 0.000 0.212 207 K C 2.574 179.218 176.600 0.072 0.000 1.050 207 K CA 2.054 58.414 56.287 0.121 0.000 0.929 207 K CB -0.347 32.258 32.500 0.175 0.000 0.714 207 K HN 0.380 nan 8.250 nan 0.000 0.443 208 T N 1.902 116.473 114.554 0.029 0.000 2.821 208 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 208 T C 1.739 176.286 174.700 -0.256 0.000 1.046 208 T CA 0.830 62.773 62.100 -0.261 0.000 1.139 208 T CB -0.182 68.668 68.868 -0.030 0.000 0.871 208 T HN 0.070 nan 8.240 nan 0.000 0.454 209 L N 0.904 122.065 121.223 -0.103 0.000 2.046 209 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 209 L C 2.120 178.934 176.870 -0.094 0.000 1.077 209 L CA 1.569 56.353 54.840 -0.094 0.000 0.747 209 L CB -0.715 41.338 42.059 -0.009 0.000 0.896 209 L HN 0.227 nan 8.230 nan 0.000 0.432 210 L N -0.927 120.285 121.223 -0.019 0.000 2.027 210 L HA -0.171 4.169 4.340 -0.000 0.000 0.206 210 L C 2.671 179.555 176.870 0.025 0.000 1.074 210 L CA 1.216 56.098 54.840 0.069 0.000 0.745 210 L CB -0.880 41.247 42.059 0.113 0.000 0.898 210 L HN 0.366 nan 8.230 nan 0.000 0.433 211 A N 0.341 123.129 122.820 -0.054 0.000 1.873 211 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 211 A C 2.358 179.834 177.584 -0.180 0.000 1.193 211 A CA 2.072 54.097 52.037 -0.021 0.000 0.629 211 A CB -0.627 18.240 19.000 -0.222 0.000 0.826 211 A HN 0.343 nan 8.150 nan 0.000 0.447 212 R N -0.620 119.529 120.500 -0.584 0.000 2.091 212 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 212 R C 2.495 178.517 176.300 -0.464 0.000 1.136 212 R CA 1.303 56.875 56.100 -0.879 0.000 0.959 212 R CB -0.583 29.262 30.300 -0.757 0.000 0.856 212 R HN 0.537 nan 8.270 nan 0.000 0.437 213 A N 0.773 123.414 122.820 -0.298 0.000 1.908 213 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 213 A C 2.388 179.682 177.584 -0.482 0.000 1.181 213 A CA 1.687 53.526 52.037 -0.330 0.000 0.627 213 A CB -0.639 18.274 19.000 -0.146 0.000 0.818 213 A HN 0.138 nan 8.150 nan 0.000 0.445 214 V N -0.258 119.498 119.914 -0.264 0.000 2.343 214 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 214 V C 3.052 179.057 176.094 -0.148 0.000 1.051 214 V CA 1.999 64.197 62.300 -0.169 0.000 1.036 214 V CB -1.297 30.579 31.823 0.087 0.000 0.654 214 V HN 0.640 nan 8.190 nan 0.000 0.451 215 A N 0.559 123.316 122.820 -0.105 0.000 1.877 215 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 215 A C 2.435 179.945 177.584 -0.124 0.000 1.186 215 A CA 2.011 54.019 52.037 -0.048 0.000 0.620 215 A CB -1.306 17.716 19.000 0.036 0.000 0.822 215 A HN 0.526 nan 8.150 nan 0.000 0.443 216 G N -0.860 107.816 108.800 -0.207 0.000 2.422 216 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 216 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 216 G C 1.448 176.227 174.900 -0.202 0.000 1.146 216 G CA 1.256 46.238 45.100 -0.197 0.000 0.769 216 G HN 0.551 nan 8.290 nan 0.000 0.547 217 E N 0.438 120.462 120.200 -0.294 0.000 2.150 217 E HA 0.108 4.458 4.350 -0.000 0.000 0.193 217 E C 2.518 179.032 176.600 -0.143 0.000 0.985 217 E CA 1.103 57.332 56.400 -0.285 0.000 0.814 217 E CB -0.218 29.154 29.700 -0.548 0.000 0.752 217 E HN 0.337 nan 8.360 nan 0.000 0.466 218 A N 0.045 122.797 122.820 -0.113 0.000 2.238 218 A HA 0.103 4.423 4.320 -0.000 0.000 0.210 218 A C 0.711 178.264 177.584 -0.052 0.000 1.179 218 A CA 0.603 52.605 52.037 -0.057 0.000 0.827 218 A CB -0.183 18.794 19.000 -0.038 0.000 0.856 218 A HN 0.332 nan 8.150 nan 0.000 0.488 219 N N -1.384 117.276 118.700 -0.067 0.000 2.756 219 N HA -0.139 4.601 4.740 -0.000 0.000 0.248 219 N C -0.889 174.599 175.510 -0.037 0.000 1.062 219 N CA 0.906 53.924 53.050 -0.054 0.000 0.696 219 N CB -1.592 36.869 38.487 -0.043 0.000 0.946 219 N HN 0.232 nan 8.380 nan 0.000 0.548 220 V N 0.687 120.582 119.914 -0.031 0.000 2.914 220 V HA 0.683 4.803 4.120 -0.000 0.000 0.314 220 V C -1.941 174.156 176.094 0.005 0.000 1.084 220 V CA -1.623 60.674 62.300 -0.006 0.000 0.963 220 V CB 2.096 33.919 31.823 -0.000 0.000 1.025 220 V HN 0.102 nan 8.190 nan 0.000 0.432 221 P HA 0.206 nan 4.420 nan 0.000 0.269 221 P C -1.445 175.843 177.300 -0.021 0.000 1.215 221 P CA 0.144 63.195 63.100 -0.082 0.000 0.780 221 P CB 0.228 31.852 31.700 -0.125 0.000 0.898 222 F N 2.830 122.587 119.950 -0.322 0.000 2.539 222 F HA 0.497 5.024 4.527 -0.000 0.000 0.328 222 F C -1.452 174.169 175.800 -0.298 0.000 1.148 222 F CA -0.900 56.991 58.000 -0.182 0.000 0.940 222 F CB 0.636 39.568 39.000 -0.114 0.000 1.194 222 F HN 0.083 nan 8.300 nan 0.000 0.438 223 F N 5.092 124.739 119.950 -0.505 0.000 2.404 223 F HA 0.309 4.836 4.527 -0.000 0.000 0.354 223 F C -0.166 175.352 175.800 -0.469 0.000 1.122 223 F CA -0.593 57.192 58.000 -0.359 0.000 1.080 223 F CB 0.942 39.767 39.000 -0.293 0.000 1.131 223 F HN 0.479 nan 8.300 nan 0.000 0.471 224 H N 4.229 123.242 119.070 -0.095 0.000 2.541 224 H HA 0.552 5.108 4.556 -0.000 0.000 0.316 224 H C -0.983 174.412 175.328 0.112 0.000 1.043 224 H CA -0.509 55.573 56.048 0.056 0.000 1.232 224 H CB 0.598 30.504 29.762 0.240 0.000 1.406 224 H HN 0.446 nan 8.280 nan 0.000 0.469 225 I N 3.164 123.749 120.570 0.025 0.000 2.646 225 I HA 0.221 4.391 4.170 -0.000 0.000 0.299 225 I C -0.357 175.755 176.117 -0.009 0.000 1.036 225 I CA -0.447 60.909 61.300 0.093 0.000 1.074 225 I CB 2.050 40.058 38.000 0.013 0.000 1.258 225 I HN 0.526 nan 8.210 nan 0.000 0.430 226 S N 2.662 118.418 115.700 0.093 0.000 2.478 226 S HA 0.512 4.982 4.470 -0.000 0.000 0.312 226 S C 0.967 175.493 174.600 -0.122 0.000 1.094 226 S CA -0.316 57.895 58.200 0.018 0.000 1.081 226 S CB 1.440 64.733 63.200 0.156 0.000 1.007 226 S HN 0.864 nan 8.310 nan 0.000 0.475 227 G N 2.453 111.101 108.800 -0.252 0.000 2.498 227 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.219 227 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.219 227 G C 1.385 176.198 174.900 -0.144 0.000 1.119 227 G CA 0.945 45.828 45.100 -0.362 0.000 0.766 227 G HN 0.922 nan 8.290 nan 0.000 0.552 228 S N 0.660 116.343 115.700 -0.027 0.000 2.515 228 S HA -0.038 4.432 4.470 -0.000 0.000 0.231 228 S C 1.448 176.123 174.600 0.126 0.000 0.987 228 S CA 1.133 59.359 58.200 0.044 0.000 0.936 228 S CB 0.035 63.261 63.200 0.043 0.000 0.766 228 S HN 0.315 nan 8.310 nan 0.000 0.528 229 D N 0.791 121.324 120.400 0.222 0.000 2.249 229 D HA 0.106 4.746 4.640 -0.000 0.000 0.205 229 D C 1.034 177.580 176.300 0.410 0.000 0.962 229 D CA 0.606 54.791 54.000 0.310 0.000 0.860 229 D CB -0.231 40.785 40.800 0.359 0.000 0.955 229 D HN 0.417 nan 8.370 nan 0.000 0.505 230 F N 1.166 121.133 119.950 0.029 0.000 2.335 230 F HA 0.052 4.579 4.527 -0.000 0.000 0.296 230 F C 1.298 177.113 175.800 0.026 0.000 1.091 230 F CA -0.484 57.534 58.000 0.030 0.000 1.399 230 F CB -0.920 38.095 39.000 0.026 0.000 1.067 230 F HN -0.312 nan 8.300 nan 0.000 0.520 231 V N 2.524 122.577 119.914 0.232 0.000 2.694 231 V HA -0.039 4.081 4.120 -0.000 0.000 0.306 231 V C 0.708 176.866 176.094 0.105 0.000 1.054 231 V CA 0.428 62.804 62.300 0.126 0.000 1.161 231 V CB 0.361 32.233 31.823 0.083 0.000 0.916 231 V HN 0.478 nan 8.190 nan 0.000 0.490 232 E N 0.557 120.803 120.200 0.077 0.000 4.244 232 E HA -0.165 4.185 4.350 -0.000 0.000 0.410 232 E C -0.095 176.549 176.600 0.074 0.000 0.548 232 E CA 0.447 56.887 56.400 0.067 0.000 1.450 232 E CB -1.484 28.256 29.700 0.066 0.000 1.911 232 E HN 0.604 nan 8.360 nan 0.000 0.350 233 L N 0.655 121.923 121.223 0.075 0.000 2.475 233 L HA 0.410 4.750 4.340 -0.000 0.000 0.253 233 L C 1.274 178.217 176.870 0.122 0.000 1.198 233 L CA -0.459 54.430 54.840 0.083 0.000 0.814 233 L CB 0.122 42.202 42.059 0.034 0.000 1.134 233 L HN -0.053 nan 8.230 nan 0.000 0.478 234 F N 0.109 120.049 119.950 -0.017 0.000 2.440 234 F HA 0.130 4.657 4.527 -0.000 0.000 0.323 234 F C 0.431 176.222 175.800 -0.015 0.000 1.192 234 F CA -0.457 57.535 58.000 -0.014 0.000 1.252 234 F CB 0.949 39.939 39.000 -0.017 0.000 1.214 234 F HN -0.040 nan 8.300 nan 0.000 0.578 235 V N 4.512 124.027 119.914 -0.666 0.000 2.452 235 V HA 0.180 4.300 4.120 -0.000 0.000 0.286 235 V C 0.857 176.854 176.094 -0.161 0.000 0.995 235 V CA 1.617 63.672 62.300 -0.409 0.000 1.116 235 V CB -0.243 31.256 31.823 -0.539 0.000 0.954 235 V HN 1.095 nan 8.190 nan 0.000 0.473 236 G N 3.885 112.641 108.800 -0.073 0.000 2.254 236 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.225 236 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.225 236 G C 0.670 175.570 174.900 0.000 0.000 1.003 236 G CA 0.173 45.259 45.100 -0.024 0.000 0.622 236 G HN 0.581 nan 8.290 nan 0.000 0.507 237 V N 1.622 121.549 119.914 0.021 0.000 2.332 237 V HA -0.017 4.103 4.120 -0.000 0.000 0.248 237 V C 3.089 179.140 176.094 -0.073 0.000 1.055 237 V CA 3.267 65.569 62.300 0.003 0.000 1.038 237 V CB -1.204 30.640 31.823 0.035 0.000 0.651 237 V HN 0.779 nan 8.190 nan 0.000 0.450 238 G N -0.443 108.314 108.800 -0.070 0.000 2.421 238 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 238 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 238 G C 1.795 176.676 174.900 -0.032 0.000 1.171 238 G CA 1.081 46.112 45.100 -0.115 0.000 0.775 238 G HN 0.618 nan 8.290 nan 0.000 0.543 239 A N 1.317 124.148 122.820 0.018 0.000 1.883 239 A HA 0.173 4.493 4.320 -0.000 0.000 0.217 239 A C 2.840 180.437 177.584 0.022 0.000 1.186 239 A CA 2.514 54.574 52.037 0.038 0.000 0.624 239 A CB -0.934 18.078 19.000 0.020 0.000 0.822 239 A HN 0.900 nan 8.150 nan 0.000 0.444 240 A N -0.421 122.397 122.820 -0.005 0.000 1.940 240 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 240 A C 2.238 179.816 177.584 -0.010 0.000 1.176 240 A CA 1.574 53.608 52.037 -0.004 0.000 0.631 240 A CB -0.457 18.537 19.000 -0.010 0.000 0.814 240 A HN 0.566 nan 8.150 nan 0.000 0.446 241 R N -0.890 119.573 120.500 -0.063 0.000 2.153 241 R HA 0.009 4.349 4.340 -0.000 0.000 0.218 241 R C 1.884 178.219 176.300 0.059 0.000 1.072 241 R CA 1.150 57.198 56.100 -0.088 0.000 0.990 241 R CB -0.297 29.790 30.300 -0.355 0.000 0.889 241 R HN 0.432 nan 8.270 nan 0.000 0.452 242 V N 0.540 120.539 119.914 0.142 0.000 2.407 242 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 242 V C 2.297 178.526 176.094 0.225 0.000 1.041 242 V CA 1.374 63.841 62.300 0.278 0.000 1.040 242 V CB -0.427 31.552 31.823 0.261 0.000 0.671 242 V HN 0.190 nan 8.190 nan 0.000 0.455 243 R N 0.250 120.818 120.500 0.113 0.000 2.083 243 R HA -0.248 4.092 4.340 -0.000 0.000 0.237 243 R C 2.101 178.466 176.300 0.108 0.000 1.137 243 R CA 2.395 58.545 56.100 0.083 0.000 0.951 243 R CB -0.358 29.966 30.300 0.041 0.000 0.851 243 R HN 0.677 nan 8.270 nan 0.000 0.434 244 D N -0.752 119.697 120.400 0.081 0.000 2.162 244 D HA -0.129 4.511 4.640 -0.000 0.000 0.203 244 D C 1.784 178.105 176.300 0.035 0.000 0.967 244 D CA 0.465 54.497 54.000 0.053 0.000 0.840 244 D CB 0.073 40.892 40.800 0.032 0.000 0.972 244 D HN 0.112 nan 8.370 nan 0.000 0.482 245 L N -0.404 120.855 121.223 0.061 0.000 2.042 245 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 245 L C 1.601 178.346 176.870 -0.208 0.000 1.076 245 L CA 1.720 56.527 54.840 -0.055 0.000 0.749 245 L CB -0.735 41.343 42.059 0.032 0.000 0.893 245 L HN 0.080 nan 8.230 nan 0.000 0.432 246 F N -0.499 119.369 119.950 -0.136 0.000 2.367 246 F HA 0.079 4.606 4.527 -0.000 0.000 0.298 246 F C 2.396 178.109 175.800 -0.146 0.000 1.094 246 F CA 0.831 58.732 58.000 -0.165 0.000 1.409 246 F CB -0.876 38.078 39.000 -0.078 0.000 1.064 246 F HN 0.189 nan 8.300 nan 0.000 0.528 247 A N -0.274 122.581 122.820 0.058 0.000 1.877 247 A HA -0.197 4.122 4.320 -0.000 0.000 0.216 247 A C 2.214 179.772 177.584 -0.043 0.000 1.186 247 A CA 1.434 53.481 52.037 0.018 0.000 0.620 247 A CB -0.553 18.465 19.000 0.030 0.000 0.822 247 A HN 0.246 nan 8.150 nan 0.000 0.443 248 Q N -0.475 119.261 119.800 -0.106 0.000 2.119 248 Q HA -0.055 4.285 4.340 -0.000 0.000 0.201 248 Q C 2.394 178.250 176.000 -0.240 0.000 0.972 248 Q CA 1.511 57.264 55.803 -0.082 0.000 0.847 248 Q CB -0.849 27.810 28.738 -0.133 0.000 0.903 248 Q HN 0.657 nan 8.270 nan 0.000 0.433 249 A N 1.457 123.925 122.820 -0.586 0.000 1.902 249 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 249 A C 2.112 179.566 177.584 -0.217 0.000 1.181 249 A CA 1.714 53.381 52.037 -0.617 0.000 0.623 249 A CB -0.351 18.191 19.000 -0.763 0.000 0.818 249 A HN 0.283 nan 8.150 nan 0.000 0.443 250 K N -0.346 119.970 120.400 -0.140 0.000 2.097 250 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 250 K C 2.182 178.764 176.600 -0.031 0.000 1.049 250 K CA 1.102 57.361 56.287 -0.046 0.000 0.933 250 K CB -0.301 32.202 32.500 0.004 0.000 0.717 250 K HN 0.441 nan 8.250 nan 0.000 0.442 251 A N 0.425 123.224 122.820 -0.034 0.000 2.067 251 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 251 A C 1.056 178.513 177.584 -0.211 0.000 1.158 251 A CA 1.374 53.344 52.037 -0.112 0.000 0.661 251 A CB -0.380 18.545 19.000 -0.124 0.000 0.801 251 A HN 0.332 nan 8.150 nan 0.000 0.452 252 H N -1.487 117.609 119.070 0.043 0.000 2.784 252 H HA 0.556 5.112 4.556 -0.000 0.000 0.273 252 H C 0.807 176.182 175.328 0.078 0.000 1.112 252 H CA 0.076 56.194 56.048 0.116 0.000 1.162 252 H CB 0.345 30.309 29.762 0.338 0.000 1.586 252 H HN 0.498 nan 8.280 nan 0.000 0.548 253 A N 1.647 124.520 122.820 0.089 0.000 2.425 253 A HA 0.316 4.636 4.320 -0.000 0.000 0.242 253 A C -1.879 175.708 177.584 0.006 0.000 1.077 253 A CA -1.053 51.003 52.037 0.031 0.000 0.781 253 A CB -0.009 18.983 19.000 -0.013 0.000 1.020 253 A HN 0.107 nan 8.150 nan 0.000 0.494 254 P HA 0.449 nan 4.420 nan 0.000 0.272 254 P C -0.372 176.930 177.300 0.003 0.000 1.223 254 P CA -0.161 62.903 63.100 -0.060 0.000 0.784 254 P CB 0.414 32.026 31.700 -0.147 0.000 0.923 255 C N 0.354 119.658 119.300 0.007 0.000 3.259 255 C HA 0.658 5.118 4.460 -0.000 0.000 0.344 255 C C -1.378 173.646 174.990 0.057 0.000 1.401 255 C CA -0.915 58.148 59.018 0.076 0.000 1.219 255 C CB 0.097 27.966 27.740 0.215 0.000 1.521 255 C HN 0.443 nan 8.230 nan 0.000 0.455 256 I N 1.757 122.395 120.570 0.112 0.000 2.378 256 I HA 0.562 4.731 4.170 -0.000 0.000 0.291 256 I C -0.286 175.820 176.117 -0.019 0.000 0.992 256 I CA -0.483 60.868 61.300 0.085 0.000 1.154 256 I CB 1.905 40.045 38.000 0.233 0.000 1.315 256 I HN 0.620 nan 8.210 nan 0.000 0.448 257 V N 6.847 126.688 119.914 -0.122 0.000 2.407 257 V HA 0.322 4.441 4.120 -0.000 0.000 0.278 257 V C -0.593 175.422 176.094 -0.132 0.000 1.037 257 V CA -0.588 61.577 62.300 -0.224 0.000 0.900 257 V CB 1.220 32.767 31.823 -0.460 0.000 0.983 257 V HN 0.452 nan 8.190 nan 0.000 0.459 258 F N 6.430 126.136 119.950 -0.407 0.000 2.449 258 F HA 0.678 5.205 4.527 -0.000 0.000 0.342 258 F C -0.359 175.258 175.800 -0.305 0.000 1.127 258 F CA -0.854 56.964 58.000 -0.304 0.000 0.975 258 F CB 1.235 40.034 39.000 -0.334 0.000 1.146 258 F HN 0.365 nan 8.300 nan 0.000 0.444 259 I N 5.773 125.795 120.570 -0.913 0.000 2.388 259 I HA 0.184 4.354 4.170 -0.000 0.000 0.281 259 I C -0.435 175.079 176.117 -1.006 0.000 1.046 259 I CA -0.650 60.197 61.300 -0.754 0.000 1.187 259 I CB 0.665 38.414 38.000 -0.418 0.000 1.351 259 I HN 0.525 nan 8.210 nan 0.000 0.472 260 D N 4.778 124.617 120.400 -0.935 0.000 2.357 260 D HA 0.030 4.670 4.640 -0.000 0.000 0.242 260 D C 0.444 176.571 176.300 -0.288 0.000 1.153 260 D CA 0.466 54.167 54.000 -0.500 0.000 0.918 260 D CB 0.678 41.474 40.800 -0.007 0.000 1.181 260 D HN 0.504 nan 8.370 nan 0.000 0.435 261 E N 0.486 120.588 120.200 -0.164 0.000 2.238 261 E HA -0.269 4.081 4.350 -0.000 0.000 0.219 261 E C 0.971 177.458 176.600 -0.189 0.000 1.275 261 E CA 0.020 56.344 56.400 -0.126 0.000 0.714 261 E CB -1.169 28.491 29.700 -0.065 0.000 1.154 261 E HN 0.492 nan 8.360 nan 0.000 0.363 262 I N 0.556 120.973 120.570 -0.255 0.000 2.567 262 I HA -0.239 3.931 4.170 -0.000 0.000 0.257 262 I C 2.059 178.051 176.117 -0.209 0.000 1.184 262 I CA 1.793 62.920 61.300 -0.288 0.000 1.451 262 I CB -0.062 37.700 38.000 -0.397 0.000 1.089 262 I HN 0.322 nan 8.210 nan 0.000 0.441 263 D N 1.228 121.532 120.400 -0.160 0.000 2.263 263 D HA -0.220 4.420 4.640 -0.000 0.000 0.208 263 D C 1.930 178.183 176.300 -0.078 0.000 0.971 263 D CA 1.165 55.099 54.000 -0.109 0.000 0.867 263 D CB -0.157 40.594 40.800 -0.082 0.000 0.929 263 D HN 0.475 nan 8.370 nan 0.000 0.492 264 A N 1.089 123.857 122.820 -0.087 0.000 2.015 264 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 264 A C 2.476 180.033 177.584 -0.045 0.000 1.163 264 A CA 1.722 53.726 52.037 -0.055 0.000 0.646 264 A CB -0.316 18.650 19.000 -0.057 0.000 0.806 264 A HN 0.340 nan 8.150 nan 0.000 0.448 265 V N -4.538 115.325 119.914 -0.084 0.000 3.570 265 V HA 0.385 4.505 4.120 -0.000 0.000 0.257 265 V C 1.667 177.747 176.094 -0.023 0.000 1.272 265 V CA 0.786 63.054 62.300 -0.052 0.000 1.079 265 V CB -0.381 31.369 31.823 -0.122 0.000 0.829 265 V HN 0.360 nan 8.190 nan 0.000 0.454 266 G N 1.256 110.020 108.800 -0.060 0.000 3.591 266 G HA2 0.258 4.218 3.960 -0.000 0.000 0.282 266 G HA3 0.258 4.218 3.960 -0.000 0.000 0.282 266 G C 0.651 175.528 174.900 -0.038 0.000 1.238 266 G CA -0.529 44.540 45.100 -0.052 0.000 0.993 266 G HN 0.448 nan 8.290 nan 0.000 0.542 267 R N 0.197 120.717 120.500 0.033 0.000 2.896 267 R HA 0.225 4.565 4.340 -0.000 0.000 0.283 267 R C 0.977 177.330 176.300 0.088 0.000 1.201 267 R CA -0.003 56.130 56.100 0.055 0.000 1.178 267 R CB 0.014 30.363 30.300 0.082 0.000 1.152 267 R HN 0.671 nan 8.270 nan 0.000 0.590 280 R N 1.285 121.788 120.500 0.006 0.000 2.066 280 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 280 R C 2.013 178.325 176.300 0.021 0.000 1.131 280 R CA 1.975 58.092 56.100 0.028 0.000 0.955 280 R CB -0.175 30.136 30.300 0.018 0.000 0.851 280 R HN 0.352 nan 8.270 nan 0.000 0.432 281 E N 1.109 121.298 120.200 -0.018 0.000 2.068 281 E HA -0.340 4.010 4.350 -0.000 0.000 0.207 281 E C 1.737 178.342 176.600 0.008 0.000 1.032 281 E CA 2.143 58.530 56.400 -0.022 0.000 0.839 281 E CB -0.631 29.035 29.700 -0.058 0.000 0.758 281 E HN 0.636 nan 8.360 nan 0.000 0.457 282 Q N 0.603 120.404 119.800 0.002 0.000 2.167 282 Q HA -0.019 4.321 4.340 -0.000 0.000 0.202 282 Q C 2.185 178.203 176.000 0.030 0.000 0.970 282 Q CA 1.826 57.634 55.803 0.008 0.000 0.855 282 Q CB -0.572 28.162 28.738 -0.007 0.000 0.911 282 Q HN 0.208 nan 8.270 nan 0.000 0.438 283 T N 1.303 115.888 114.554 0.052 0.000 2.821 283 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 283 T C 1.628 176.386 174.700 0.096 0.000 1.046 283 T CA 1.081 63.241 62.100 0.100 0.000 1.139 283 T CB -0.165 68.794 68.868 0.151 0.000 0.871 283 T HN 0.265 nan 8.240 nan 0.000 0.454 284 L N 1.707 122.974 121.223 0.074 0.000 2.044 284 L HA 0.055 4.395 4.340 -0.000 0.000 0.205 284 L C 1.900 178.800 176.870 0.050 0.000 1.075 284 L CA 1.647 56.526 54.840 0.066 0.000 0.747 284 L CB -0.692 41.419 42.059 0.086 0.000 0.903 284 L HN 0.015 nan 8.230 nan 0.000 0.435 285 N N -0.207 118.518 118.700 0.041 0.000 2.149 285 N HA -0.233 4.507 4.740 -0.000 0.000 0.188 285 N C 1.821 177.333 175.510 0.002 0.000 1.019 285 N CA 1.394 54.456 53.050 0.021 0.000 0.857 285 N CB -0.371 38.125 38.487 0.015 0.000 0.997 285 N HN 0.488 nan 8.380 nan 0.000 0.426 286 Q N 0.969 120.775 119.800 0.009 0.000 2.050 286 Q HA -0.005 4.335 4.340 -0.000 0.000 0.202 286 Q C 2.025 177.995 176.000 -0.049 0.000 0.980 286 Q CA 1.019 56.816 55.803 -0.010 0.000 0.840 286 Q CB -0.522 28.229 28.738 0.022 0.000 0.898 286 Q HN 0.444 nan 8.270 nan 0.000 0.424 287 L N -0.276 120.938 121.223 -0.014 0.000 1.989 287 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 287 L C 2.116 178.933 176.870 -0.088 0.000 1.071 287 L CA 1.682 56.496 54.840 -0.043 0.000 0.749 287 L CB -0.380 41.711 42.059 0.053 0.000 0.890 287 L HN 0.388 nan 8.230 nan 0.000 0.431 288 L N -1.073 120.134 121.223 -0.028 0.000 2.079 288 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 288 L C 2.557 179.380 176.870 -0.079 0.000 1.081 288 L CA 0.980 55.803 54.840 -0.029 0.000 0.752 288 L CB -0.816 41.241 42.059 -0.004 0.000 0.896 288 L HN 0.160 nan 8.230 nan 0.000 0.433 289 V N -0.232 119.629 119.914 -0.089 0.000 2.295 289 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 289 V C 2.621 178.620 176.094 -0.157 0.000 1.049 289 V CA 1.707 63.947 62.300 -0.100 0.000 1.024 289 V CB -0.351 31.427 31.823 -0.076 0.000 0.648 289 V HN 0.444 nan 8.190 nan 0.000 0.447 290 E N -0.813 119.219 120.200 -0.281 0.000 2.072 290 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 290 E C 2.249 178.644 176.600 -0.341 0.000 0.985 290 E CA 1.055 57.155 56.400 -0.500 0.000 0.801 290 E CB -0.345 28.639 29.700 -1.193 0.000 0.750 290 E HN 0.425 nan 8.360 nan 0.000 0.452 291 M N 1.018 120.466 119.600 -0.254 0.000 2.108 291 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 291 M C 1.400 177.574 176.300 -0.210 0.000 1.066 291 M CA 1.303 56.585 55.300 -0.029 0.000 1.107 291 M CB -0.809 31.759 32.600 -0.054 0.000 1.356 291 M HN -0.046 nan 8.290 nan 0.000 0.406 292 D N -0.316 119.980 120.400 -0.172 0.000 2.269 292 D HA -0.011 4.629 4.640 -0.000 0.000 0.208 292 D C 1.960 178.160 176.300 -0.165 0.000 0.963 292 D CA 1.082 54.977 54.000 -0.176 0.000 0.864 292 D CB -0.285 40.447 40.800 -0.114 0.000 0.936 292 D HN 0.457 nan 8.370 nan 0.000 0.505 293 G N 0.009 108.740 108.800 -0.115 0.000 2.603 293 G HA2 0.044 4.004 3.960 -0.000 0.000 0.214 293 G HA3 0.044 4.004 3.960 -0.000 0.000 0.214 293 G C 0.532 175.452 174.900 0.034 0.000 1.140 293 G CA -0.192 44.882 45.100 -0.043 0.000 0.800 293 G HN 0.275 nan 8.290 nan 0.000 0.533 294 F N 0.443 120.393 119.950 -0.001 0.000 2.377 294 F HA 0.660 5.187 4.527 -0.000 0.000 0.328 294 F C -0.742 175.084 175.800 0.045 0.000 1.094 294 F CA -2.416 55.618 58.000 0.056 0.000 1.093 294 F CB 1.150 40.242 39.000 0.153 0.000 1.214 294 F HN -0.159 nan 8.300 nan 0.000 0.518 295 D N 1.968 122.517 120.400 0.248 0.000 2.359 295 D HA 0.120 4.760 4.640 -0.000 0.000 0.230 295 D C 0.994 177.456 176.300 0.270 0.000 1.118 295 D CA -0.040 54.035 54.000 0.125 0.000 0.844 295 D CB 1.547 42.416 40.800 0.115 0.000 1.059 295 D HN 0.696 nan 8.370 nan 0.000 0.493 296 S N 3.647 119.431 115.700 0.141 0.000 2.420 296 S HA -0.183 4.287 4.470 -0.000 0.000 0.237 296 S C 1.454 176.288 174.600 0.391 0.000 1.023 296 S CA 1.258 59.644 58.200 0.309 0.000 0.991 296 S CB -0.053 63.217 63.200 0.115 0.000 0.792 296 S HN 0.518 nan 8.310 nan 0.000 0.488 297 K N 0.267 120.825 120.400 0.264 0.000 2.439 297 K HA 0.015 4.335 4.320 -0.000 0.000 0.197 297 K C 1.654 178.342 176.600 0.146 0.000 1.041 297 K CA 0.800 57.236 56.287 0.249 0.000 0.970 297 K CB -0.052 32.547 32.500 0.164 0.000 0.773 297 K HN 0.207 nan 8.250 nan 0.000 0.479 298 E N 0.414 120.699 120.200 0.141 0.000 2.478 298 E HA -0.039 4.311 4.350 -0.000 0.000 0.198 298 E C 0.723 177.308 176.600 -0.025 0.000 1.046 298 E CA 0.473 56.913 56.400 0.066 0.000 0.870 298 E CB -0.080 29.682 29.700 0.103 0.000 0.818 298 E HN 0.422 nan 8.360 nan 0.000 0.527 299 G N 0.535 109.302 108.800 -0.055 0.000 2.171 299 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.238 299 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.238 299 G C 0.080 174.917 174.900 -0.104 0.000 1.039 299 G CA 0.237 45.128 45.100 -0.349 0.000 0.759 299 G HN 0.236 nan 8.290 nan 0.000 0.501 300 I N 0.923 121.535 120.570 0.068 0.000 2.331 300 I HA 0.467 4.637 4.170 -0.000 0.000 0.292 300 I C 0.255 176.430 176.117 0.096 0.000 0.998 300 I CA -0.825 60.451 61.300 -0.040 0.000 1.267 300 I CB 1.217 39.030 38.000 -0.313 0.000 1.386 300 I HN -0.078 nan 8.210 nan 0.000 0.476 301 I N 7.095 127.688 120.570 0.038 0.000 2.466 301 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 301 I C -0.389 175.746 176.117 0.030 0.000 1.026 301 I CA -0.633 60.742 61.300 0.125 0.000 1.078 301 I CB 2.179 40.286 38.000 0.180 0.000 1.249 301 I HN 0.146 nan 8.210 nan 0.000 0.429 302 V N 7.238 127.190 119.914 0.062 0.000 2.370 302 V HA 0.472 4.592 4.120 -0.000 0.000 0.283 302 V C 0.243 176.477 176.094 0.235 0.000 1.023 302 V CA -0.496 61.849 62.300 0.073 0.000 0.857 302 V CB 1.478 33.354 31.823 0.089 0.000 0.985 302 V HN 0.606 nan 8.190 nan 0.000 0.443 303 M N 4.133 123.892 119.600 0.264 0.000 2.436 303 M HA 0.829 5.309 4.480 -0.000 0.000 0.331 303 M C -0.205 176.197 176.300 0.170 0.000 1.135 303 M CA -0.415 55.089 55.300 0.339 0.000 0.987 303 M CB 2.189 35.037 32.600 0.413 0.000 1.687 303 M HN 0.681 nan 8.290 nan 0.000 0.445 304 A N 1.856 124.717 122.820 0.068 0.000 2.401 304 A HA 0.983 5.303 4.320 -0.000 0.000 0.310 304 A C -1.321 176.140 177.584 -0.205 0.000 1.075 304 A CA -0.688 51.162 52.037 -0.313 0.000 0.746 304 A CB 1.567 20.192 19.000 -0.624 0.000 1.277 304 A HN 0.895 nan 8.150 nan 0.000 0.425 305 A N 0.442 123.085 122.820 -0.294 0.000 2.365 305 A HA 0.922 5.242 4.320 -0.000 0.000 0.318 305 A C -0.346 177.167 177.584 -0.117 0.000 1.091 305 A CA -0.346 51.647 52.037 -0.072 0.000 0.763 305 A CB 1.670 20.752 19.000 0.136 0.000 1.248 305 A HN 1.570 nan 8.150 nan 0.000 0.442 306 T N 0.600 115.117 114.554 -0.061 0.000 3.047 306 T HA 0.320 4.670 4.350 -0.000 0.000 0.340 306 T C -0.321 174.363 174.700 -0.027 0.000 1.421 306 T CA -0.224 61.837 62.100 -0.065 0.000 1.090 306 T CB 0.788 69.593 68.868 -0.105 0.000 1.292 306 T HN 0.847 nan 8.240 nan 0.000 0.480 307 N N 2.598 121.286 118.700 -0.019 0.000 2.235 307 N HA 0.121 4.861 4.740 -0.000 0.000 0.209 307 N C 0.388 175.888 175.510 -0.018 0.000 1.122 307 N CA -0.345 52.699 53.050 -0.009 0.000 0.845 307 N CB 0.381 38.868 38.487 -0.000 0.000 1.004 307 N HN 0.276 nan 8.380 nan 0.000 0.499 308 R N 1.334 121.815 120.500 -0.031 0.000 2.782 308 R HA 0.341 4.681 4.340 -0.000 0.000 0.293 308 R C -2.012 174.262 176.300 -0.044 0.000 1.333 308 R CA -1.465 54.615 56.100 -0.032 0.000 1.479 308 R CB 0.505 30.785 30.300 -0.032 0.000 1.306 308 R HN 0.008 nan 8.270 nan 0.000 0.654 309 P HA -0.026 nan 4.420 nan 0.000 0.229 309 P C -0.343 176.929 177.300 -0.046 0.000 1.160 309 P CA 0.771 63.840 63.100 -0.050 0.000 0.777 309 P CB 0.453 32.130 31.700 -0.038 0.000 0.814 310 D N -0.114 120.265 120.400 -0.036 0.000 2.264 310 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 310 D C 1.922 178.199 176.300 -0.038 0.000 0.966 310 D CA 0.573 54.553 54.000 -0.032 0.000 0.864 310 D CB -0.851 39.935 40.800 -0.023 0.000 0.933 310 D HN 0.259 nan 8.370 nan 0.000 0.499 311 I N 0.253 120.798 120.570 -0.042 0.000 3.059 311 I HA -0.017 4.153 4.170 -0.000 0.000 0.270 311 I C 0.489 176.566 176.117 -0.068 0.000 1.238 311 I CA 0.083 61.357 61.300 -0.042 0.000 1.478 311 I CB 0.281 38.261 38.000 -0.034 0.000 1.097 311 I HN -0.087 nan 8.210 nan 0.000 0.455 312 L N 1.761 122.935 121.223 -0.081 0.000 2.455 312 L HA -0.009 4.331 4.340 -0.000 0.000 0.272 312 L C 0.457 177.246 176.870 -0.135 0.000 1.174 312 L CA 0.011 54.787 54.840 -0.107 0.000 0.869 312 L CB 0.019 42.016 42.059 -0.104 0.000 1.130 312 L HN 0.102 nan 8.230 nan 0.000 0.474 313 D N 6.089 126.373 120.400 -0.193 0.000 2.417 313 D HA 0.024 4.664 4.640 -0.000 0.000 0.250 313 D C -1.464 174.752 176.300 -0.140 0.000 1.166 313 D CA -1.423 52.416 54.000 -0.269 0.000 0.881 313 D CB 1.592 42.147 40.800 -0.410 0.000 1.164 313 D HN 0.281 nan 8.370 nan 0.000 0.467 314 P HA -0.158 nan 4.420 nan 0.000 0.220 314 P C 1.008 178.289 177.300 -0.031 0.000 1.144 314 P CA 0.971 64.037 63.100 -0.057 0.000 0.800 314 P CB 0.077 31.747 31.700 -0.050 0.000 0.772 315 A N 0.003 122.799 122.820 -0.040 0.000 1.978 315 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 315 A C 2.319 179.916 177.584 0.022 0.000 1.170 315 A CA 1.170 53.201 52.037 -0.010 0.000 0.636 315 A CB -1.568 17.427 19.000 -0.009 0.000 0.810 315 A HN 0.168 nan 8.150 nan 0.000 0.448 316 L N -0.971 120.272 121.223 0.032 0.000 2.275 316 L HA -0.050 4.290 4.340 -0.000 0.000 0.215 316 L C 1.665 178.638 176.870 0.172 0.000 1.119 316 L CA 0.715 55.630 54.840 0.124 0.000 0.790 316 L CB -0.164 41.937 42.059 0.070 0.000 0.919 316 L HN 0.383 nan 8.230 nan 0.000 0.443 317 L N -1.107 120.166 121.223 0.083 0.000 2.628 317 L HA 0.117 4.457 4.340 -0.000 0.000 0.229 317 L C 0.712 177.610 176.870 0.047 0.000 1.137 317 L CA -0.341 54.548 54.840 0.081 0.000 0.909 317 L CB -0.148 41.933 42.059 0.038 0.000 1.137 317 L HN 0.078 nan 8.230 nan 0.000 0.470 318 R N 1.120 121.638 120.500 0.030 0.000 2.641 318 R HA 0.240 4.580 4.340 -0.000 0.000 0.269 318 R C -2.209 174.086 176.300 -0.008 0.000 1.074 318 R CA -2.059 54.044 56.100 0.005 0.000 1.133 318 R CB -0.326 29.971 30.300 -0.005 0.000 1.029 318 R HN -0.187 nan 8.270 nan 0.000 0.488 319 P HA -0.070 nan 4.420 nan 0.000 0.263 319 P C 0.728 177.994 177.300 -0.058 0.000 1.175 319 P CA 1.192 64.272 63.100 -0.034 0.000 0.761 319 P CB 0.372 32.054 31.700 -0.030 0.000 0.794 320 G N 1.898 110.648 108.800 -0.083 0.000 2.234 320 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.235 320 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.235 320 G C 0.727 175.527 174.900 -0.167 0.000 0.997 320 G CA 0.225 45.247 45.100 -0.129 0.000 0.623 320 G HN 0.550 nan 8.290 nan 0.000 0.514 321 R N -1.203 119.218 120.500 -0.131 0.000 2.471 321 R HA 0.684 5.024 4.340 -0.000 0.000 0.113 321 R C -0.135 175.998 176.300 -0.279 0.000 1.392 321 R CA -0.515 55.469 56.100 -0.193 0.000 1.211 321 R CB -0.137 30.143 30.300 -0.033 0.000 1.102 321 R HN 0.061 nan 8.270 nan 0.000 0.430 322 F N 2.499 122.460 119.950 0.017 0.000 2.573 322 F HA 0.124 4.651 4.527 -0.000 0.000 0.349 322 F C 0.144 175.949 175.800 0.007 0.000 1.213 322 F CA -0.297 57.716 58.000 0.021 0.000 1.300 322 F CB 0.274 39.282 39.000 0.012 0.000 1.661 322 F HN 0.386 nan 8.300 nan 0.000 0.616 323 D N -0.225 120.227 120.400 0.087 0.000 2.424 323 D HA 0.060 4.700 4.640 -0.000 0.000 0.220 323 D C 0.189 176.519 176.300 0.050 0.000 1.150 323 D CA -0.133 53.899 54.000 0.054 0.000 0.831 323 D CB 0.207 41.013 40.800 0.010 0.000 0.981 323 D HN 0.257 nan 8.370 nan 0.000 0.500 324 K N 0.866 121.314 120.400 0.080 0.000 2.471 324 K HA 0.289 4.609 4.320 -0.000 0.000 0.252 324 K C -1.114 175.544 176.600 0.096 0.000 0.938 324 K CA -0.766 55.563 56.287 0.070 0.000 0.796 324 K CB 1.894 34.429 32.500 0.059 0.000 1.161 324 K HN 0.046 nan 8.250 nan 0.000 0.425 325 K N 5.108 125.549 120.400 0.068 0.000 2.270 325 K HA 0.460 4.780 4.320 -0.000 0.000 0.255 325 K C -1.095 175.537 176.600 0.053 0.000 0.936 325 K CA -0.696 55.630 56.287 0.065 0.000 0.809 325 K CB 1.260 33.785 32.500 0.043 0.000 1.131 325 K HN 0.435 nan 8.250 nan 0.000 0.427 326 I N 3.220 123.826 120.570 0.061 0.000 2.433 326 I HA 0.221 4.391 4.170 -0.000 0.000 0.292 326 I C -0.637 175.505 176.117 0.042 0.000 1.001 326 I CA -1.392 59.937 61.300 0.048 0.000 1.119 326 I CB 2.155 40.191 38.000 0.060 0.000 1.289 326 I HN 0.375 nan 8.210 nan 0.000 0.438 327 V N 7.157 127.087 119.914 0.027 0.000 2.432 327 V HA 0.242 4.362 4.120 -0.000 0.000 0.275 327 V C 0.025 176.133 176.094 0.025 0.000 1.043 327 V CA -0.500 61.813 62.300 0.022 0.000 0.925 327 V CB 1.636 33.466 31.823 0.011 0.000 0.985 327 V HN 0.393 nan 8.190 nan 0.000 0.466 328 V N 4.954 124.887 119.914 0.031 0.000 2.313 328 V HA 0.377 4.497 4.120 -0.000 0.000 0.278 328 V C -0.243 175.869 176.094 0.031 0.000 1.017 328 V CA -0.631 61.690 62.300 0.035 0.000 0.823 328 V CB 1.305 33.158 31.823 0.050 0.000 1.010 328 V HN 0.802 nan 8.190 nan 0.000 0.443 329 D N 6.135 126.551 120.400 0.026 0.000 2.253 329 D HA 0.423 5.063 4.640 -0.000 0.000 0.249 329 D C -2.206 174.113 176.300 0.031 0.000 1.049 329 D CA -1.229 52.785 54.000 0.025 0.000 0.929 329 D CB 1.833 42.645 40.800 0.020 0.000 1.176 329 D HN 0.277 nan 8.370 nan 0.000 0.437 330 P HA 0.156 nan 4.420 nan 0.000 0.269 330 P C -2.519 174.807 177.300 0.044 0.000 1.209 330 P CA -0.952 62.173 63.100 0.042 0.000 0.776 330 P CB -0.385 31.340 31.700 0.042 0.000 0.876 331 P HA 0.123 nan 4.420 nan 0.000 0.279 331 P C -0.395 176.932 177.300 0.045 0.000 1.239 331 P CA -0.110 63.019 63.100 0.047 0.000 0.789 331 P CB 0.629 32.363 31.700 0.057 0.000 0.933 332 D N 1.948 122.367 120.400 0.032 0.000 2.447 332 D HA 0.010 4.650 4.640 -0.000 0.000 0.265 332 D C 1.539 177.851 176.300 0.020 0.000 1.250 332 D CA -0.538 53.478 54.000 0.026 0.000 1.046 332 D CB 0.012 40.824 40.800 0.019 0.000 1.095 332 D HN 0.116 nan 8.370 nan 0.000 0.555 333 M N -0.511 119.096 119.600 0.011 0.000 2.082 333 M HA -0.134 4.346 4.480 -0.000 0.000 0.258 333 M C 1.817 178.114 176.300 -0.004 0.000 1.069 333 M CA 1.563 56.863 55.300 -0.000 0.000 1.102 333 M CB -0.688 31.908 32.600 -0.007 0.000 1.336 333 M HN 0.493 nan 8.290 nan 0.000 0.404 334 L N -0.789 120.433 121.223 -0.002 0.000 2.156 334 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 334 L C 2.502 179.373 176.870 0.001 0.000 1.095 334 L CA 0.993 55.830 54.840 -0.005 0.000 0.770 334 L CB -1.095 40.961 42.059 -0.005 0.000 0.914 334 L HN 0.427 nan 8.230 nan 0.000 0.439 335 G N -0.058 108.748 108.800 0.010 0.000 2.421 335 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 335 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 335 G C 1.674 176.591 174.900 0.028 0.000 1.171 335 G CA 0.288 45.400 45.100 0.019 0.000 0.775 335 G HN 0.274 nan 8.290 nan 0.000 0.543 336 R N 0.286 120.804 120.500 0.029 0.000 2.127 336 R HA -0.037 4.303 4.340 -0.000 0.000 0.238 336 R C 2.477 178.787 176.300 0.017 0.000 1.134 336 R CA 1.289 57.410 56.100 0.036 0.000 0.975 336 R CB -0.270 30.042 30.300 0.021 0.000 0.865 336 R HN 0.343 nan 8.270 nan 0.000 0.447 337 K N 0.980 121.378 120.400 -0.004 0.000 2.057 337 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 337 K C 1.756 178.350 176.600 -0.010 0.000 1.050 337 K CA 1.092 57.367 56.287 -0.021 0.000 0.935 337 K CB 0.214 32.697 32.500 -0.029 0.000 0.715 337 K HN -0.104 nan 8.250 nan 0.000 0.439 338 K N 0.996 121.396 120.400 0.000 0.000 2.057 338 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 338 K C 2.111 178.719 176.600 0.012 0.000 1.050 338 K CA 1.169 57.457 56.287 0.001 0.000 0.935 338 K CB -0.427 32.074 32.500 0.001 0.000 0.715 338 K HN 0.266 nan 8.250 nan 0.000 0.439 339 I N 0.975 121.570 120.570 0.043 0.000 2.163 339 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 339 I C 2.298 178.499 176.117 0.140 0.000 1.085 339 I CA 1.124 62.482 61.300 0.097 0.000 1.347 339 I CB -0.317 37.770 38.000 0.145 0.000 1.044 339 I HN 0.024 nan 8.210 nan 0.000 0.408 340 L N 0.345 121.629 121.223 0.101 0.000 2.131 340 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 340 L C 2.624 179.533 176.870 0.065 0.000 1.092 340 L CA 1.275 56.174 54.840 0.098 0.000 0.759 340 L CB -0.451 41.617 42.059 0.015 0.000 0.903 340 L HN 0.347 nan 8.230 nan 0.000 0.435 341 E N 0.807 121.018 120.200 0.019 0.000 2.046 341 E HA -0.208 4.142 4.350 -0.000 0.000 0.190 341 E C 2.323 178.919 176.600 -0.008 0.000 0.982 341 E CA 1.045 57.444 56.400 -0.002 0.000 0.800 341 E CB -0.028 29.661 29.700 -0.017 0.000 0.756 341 E HN 0.432 nan 8.360 nan 0.000 0.449 342 I N 1.124 121.666 120.570 -0.046 0.000 2.118 342 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 342 I C 2.312 178.345 176.117 -0.140 0.000 1.070 342 I CA 1.327 62.547 61.300 -0.133 0.000 1.327 342 I CB -0.354 37.496 38.000 -0.249 0.000 1.034 342 I HN 0.256 nan 8.210 nan 0.000 0.405 343 H N -0.147 118.945 119.070 0.036 0.000 2.556 343 H HA 0.036 4.592 4.556 -0.000 0.000 0.268 343 H C 1.856 177.222 175.328 0.063 0.000 0.996 343 H CA 1.541 57.617 56.048 0.047 0.000 1.157 343 H CB -0.066 29.731 29.762 0.060 0.000 1.355 343 H HN 0.456 nan 8.280 nan 0.000 0.597 344 T N -3.134 111.506 114.554 0.143 0.000 3.054 344 T HA 0.150 4.500 4.350 -0.000 0.000 0.255 344 T C 1.810 176.554 174.700 0.072 0.000 1.035 344 T CA -0.407 61.770 62.100 0.129 0.000 0.941 344 T CB 0.431 69.381 68.868 0.136 0.000 1.026 344 T HN 0.102 nan 8.240 nan 0.000 0.533 345 R N 1.676 122.199 120.500 0.039 0.000 2.117 345 R HA 0.020 4.360 4.340 -0.000 0.000 0.243 345 R C 1.250 177.563 176.300 0.022 0.000 1.143 345 R CA 1.371 57.481 56.100 0.016 0.000 0.968 345 R CB -0.146 30.150 30.300 -0.007 0.000 0.863 345 R HN 0.345 nan 8.270 nan 0.000 0.444 346 N N 0.080 118.798 118.700 0.030 0.000 2.204 346 N HA 0.045 4.785 4.740 -0.000 0.000 0.219 346 N C -0.662 174.868 175.510 0.034 0.000 1.151 346 N CA 0.208 53.273 53.050 0.025 0.000 0.867 346 N CB 0.729 39.227 38.487 0.018 0.000 1.043 346 N HN 0.011 nan 8.380 nan 0.000 0.516 347 K N 1.556 121.986 120.400 0.049 0.000 2.110 347 K HA 0.394 4.714 4.320 -0.000 0.000 0.263 347 K C -2.380 174.253 176.600 0.054 0.000 0.975 347 K CA -1.537 54.784 56.287 0.056 0.000 0.895 347 K CB 1.276 33.828 32.500 0.087 0.000 1.060 347 K HN -0.059 nan 8.250 nan 0.000 0.448 348 P HA 0.285 nan 4.420 nan 0.000 0.283 348 P C -0.537 176.802 177.300 0.064 0.000 1.412 348 P CA -0.217 62.909 63.100 0.043 0.000 0.912 348 P CB 0.374 32.090 31.700 0.028 0.000 1.132 349 L N 2.174 123.443 121.223 0.077 0.000 2.375 349 L HA 0.702 5.042 4.340 -0.000 0.000 0.268 349 L C 0.986 177.898 176.870 0.071 0.000 1.058 349 L CA -1.191 53.713 54.840 0.106 0.000 0.803 349 L CB 1.287 43.414 42.059 0.113 0.000 1.212 349 L HN 0.295 nan 8.230 nan 0.000 0.451 350 A N 0.689 123.557 122.820 0.080 0.000 2.287 350 A HA 0.232 4.552 4.320 -0.000 0.000 0.273 350 A C 0.635 178.241 177.584 0.036 0.000 1.091 350 A CA -0.336 51.732 52.037 0.052 0.000 0.817 350 A CB 0.244 19.278 19.000 0.055 0.000 1.069 350 A HN 0.869 nan 8.150 nan 0.000 0.492 351 E N -0.185 120.028 120.200 0.022 0.000 2.494 351 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 351 E C -0.130 176.473 176.600 0.005 0.000 1.074 351 E CA 0.660 57.066 56.400 0.010 0.000 0.867 351 E CB 0.095 29.799 29.700 0.007 0.000 0.924 351 E HN 0.745 nan 8.360 nan 0.000 0.502 352 D N -0.670 119.738 120.400 0.013 0.000 2.379 352 D HA -0.038 4.602 4.640 -0.000 0.000 0.208 352 D C 0.484 176.782 176.300 -0.005 0.000 1.065 352 D CA -0.100 53.904 54.000 0.007 0.000 0.848 352 D CB 0.044 40.855 40.800 0.018 0.000 0.949 352 D HN -0.160 nan 8.370 nan 0.000 0.509 353 V N 2.119 122.027 119.914 -0.009 0.000 2.425 353 V HA 0.044 4.164 4.120 -0.000 0.000 0.276 353 V C 0.394 176.412 176.094 -0.128 0.000 1.017 353 V CA -0.210 62.046 62.300 -0.074 0.000 1.062 353 V CB 0.014 31.787 31.823 -0.084 0.000 0.997 353 V HN 0.212 nan 8.190 nan 0.000 0.476 354 N N 5.413 124.026 118.700 -0.145 0.000 2.609 354 N HA 0.293 5.033 4.740 -0.000 0.000 0.234 354 N C 0.723 176.123 175.510 -0.184 0.000 1.001 354 N CA -0.299 52.674 53.050 -0.129 0.000 0.926 354 N CB 1.223 39.660 38.487 -0.083 0.000 1.130 354 N HN 0.617 nan 8.380 nan 0.000 0.510 355 L N 1.638 122.743 121.223 -0.196 0.000 2.141 355 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 355 L C 2.079 178.863 176.870 -0.144 0.000 1.094 355 L CA 0.983 55.693 54.840 -0.217 0.000 0.763 355 L CB -0.029 41.923 42.059 -0.179 0.000 0.908 355 L HN 0.601 nan 8.230 nan 0.000 0.437 356 E N 1.032 121.170 120.200 -0.103 0.000 2.047 356 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 356 E C 2.315 178.868 176.600 -0.077 0.000 0.987 356 E CA 1.121 57.476 56.400 -0.076 0.000 0.799 356 E CB -0.007 29.660 29.700 -0.055 0.000 0.752 356 E HN 0.420 nan 8.360 nan 0.000 0.449 357 I N 0.885 121.407 120.570 -0.080 0.000 2.264 357 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 357 I C 2.255 178.319 176.117 -0.088 0.000 1.111 357 I CA 0.983 62.241 61.300 -0.071 0.000 1.382 357 I CB -0.165 37.800 38.000 -0.060 0.000 1.060 357 I HN 0.262 nan 8.210 nan 0.000 0.418 358 I N 0.466 120.963 120.570 -0.121 0.000 2.252 358 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 358 I C 2.802 178.830 176.117 -0.148 0.000 1.102 358 I CA 1.118 62.335 61.300 -0.139 0.000 1.385 358 I CB -0.496 37.390 38.000 -0.189 0.000 1.064 358 I HN 0.159 nan 8.210 nan 0.000 0.414 359 A N 1.078 123.825 122.820 -0.121 0.000 1.908 359 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 359 A C 2.317 179.849 177.584 -0.087 0.000 1.181 359 A CA 1.760 53.739 52.037 -0.096 0.000 0.627 359 A CB -0.491 18.471 19.000 -0.062 0.000 0.818 359 A HN 0.324 nan 8.150 nan 0.000 0.445 360 K N -0.723 119.633 120.400 -0.073 0.000 2.097 360 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 360 K C 1.651 178.212 176.600 -0.066 0.000 1.049 360 K CA 1.272 57.527 56.287 -0.054 0.000 0.933 360 K CB -0.125 32.350 32.500 -0.041 0.000 0.717 360 K HN 0.367 nan 8.250 nan 0.000 0.442 361 R N 0.718 121.160 120.500 -0.097 0.000 2.356 361 R HA 0.015 4.355 4.340 -0.000 0.000 0.234 361 R C 0.491 176.679 176.300 -0.186 0.000 0.929 361 R CA 0.681 56.720 56.100 -0.102 0.000 1.084 361 R CB 0.322 30.572 30.300 -0.083 0.000 1.105 361 R HN 0.175 nan 8.270 nan 0.000 0.515 362 T N -1.181 113.223 114.554 -0.250 0.000 3.483 362 T HA 0.242 4.592 4.350 -0.000 0.000 0.258 362 T C -2.535 172.113 174.700 -0.086 0.000 1.013 362 T CA -1.785 60.023 62.100 -0.487 0.000 1.078 362 T CB 0.710 69.027 68.868 -0.918 0.000 1.111 362 T HN -0.086 nan 8.240 nan 0.000 0.538 363 P HA 0.328 nan 4.420 nan 0.000 0.267 363 P C 1.165 178.595 177.300 0.217 0.000 1.205 363 P CA 0.950 64.111 63.100 0.102 0.000 0.765 363 P CB 0.630 32.369 31.700 0.066 0.000 0.828 364 G N 2.219 111.134 108.800 0.192 0.000 2.195 364 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.246 364 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.246 364 G C -0.050 174.965 174.900 0.192 0.000 0.984 364 G CA -0.559 44.639 45.100 0.163 0.000 0.633 364 G HN 0.445 nan 8.290 nan 0.000 0.525 365 F N 1.415 121.376 119.950 0.018 0.000 2.456 365 F HA 0.466 4.993 4.527 -0.000 0.000 0.358 365 F C 1.341 177.154 175.800 0.022 0.000 1.095 365 F CA -0.181 57.831 58.000 0.020 0.000 1.216 365 F CB 1.176 40.191 39.000 0.024 0.000 1.125 365 F HN 0.245 nan 8.300 nan 0.000 0.549 366 V N 1.461 121.437 119.914 0.104 0.000 3.234 366 V HA 0.590 4.710 4.120 -0.000 0.000 0.317 366 V C 1.093 177.249 176.094 0.103 0.000 1.081 366 V CA -0.135 62.216 62.300 0.084 0.000 1.037 366 V CB 0.806 32.649 31.823 0.033 0.000 1.148 366 V HN 0.840 nan 8.190 nan 0.000 0.453 367 G N 0.031 108.887 108.800 0.093 0.000 2.469 367 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 367 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 367 G C 1.463 176.401 174.900 0.064 0.000 1.150 367 G CA 1.473 46.638 45.100 0.109 0.000 0.763 367 G HN 1.456 nan 8.290 nan 0.000 0.561 368 A N 0.773 123.612 122.820 0.032 0.000 1.969 368 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 368 A C 2.080 179.649 177.584 -0.025 0.000 1.169 368 A CA 2.040 54.069 52.037 -0.013 0.000 0.635 368 A CB -0.296 18.699 19.000 -0.008 0.000 0.810 368 A HN 0.301 nan 8.150 nan 0.000 0.445 369 D N 0.082 120.480 120.400 -0.004 0.000 2.144 369 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 369 D C 1.889 178.295 176.300 0.177 0.000 0.978 369 D CA 0.929 54.925 54.000 -0.008 0.000 0.833 369 D CB -0.262 40.411 40.800 -0.212 0.000 0.961 369 D HN 0.471 nan 8.370 nan 0.000 0.470 370 L N 0.612 121.956 121.223 0.202 0.000 2.109 370 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 370 L C 2.455 179.349 176.870 0.040 0.000 1.086 370 L CA 0.786 55.741 54.840 0.192 0.000 0.760 370 L CB -0.275 41.891 42.059 0.179 0.000 0.910 370 L HN -0.021 nan 8.230 nan 0.000 0.437 371 E N 0.926 121.039 120.200 -0.145 0.000 2.038 371 E HA -0.257 4.093 4.350 -0.000 0.000 0.195 371 E C 1.861 178.379 176.600 -0.138 0.000 1.000 371 E CA 1.838 58.011 56.400 -0.379 0.000 0.803 371 E CB -0.009 29.361 29.700 -0.551 0.000 0.750 371 E HN 0.510 nan 8.360 nan 0.000 0.448 372 N N 0.131 118.791 118.700 -0.067 0.000 2.104 372 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 372 N C 1.923 177.442 175.510 0.014 0.000 1.024 372 N CA 1.087 54.122 53.050 -0.024 0.000 0.853 372 N CB -0.176 38.303 38.487 -0.013 0.000 1.008 372 N HN 0.123 nan 8.380 nan 0.000 0.424 373 L N 0.983 122.255 121.223 0.080 0.000 2.012 373 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 373 L C 1.889 178.781 176.870 0.036 0.000 1.073 373 L CA 1.481 56.388 54.840 0.111 0.000 0.748 373 L CB -0.573 41.613 42.059 0.211 0.000 0.891 373 L HN -0.013 nan 8.230 nan 0.000 0.431 374 V N 0.445 120.401 119.914 0.070 0.000 2.332 374 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 374 V C 2.454 178.506 176.094 -0.069 0.000 1.055 374 V CA 1.977 64.303 62.300 0.045 0.000 1.038 374 V CB -0.980 30.927 31.823 0.140 0.000 0.651 374 V HN 0.537 nan 8.190 nan 0.000 0.450 375 N N -0.188 118.485 118.700 -0.044 0.000 2.142 375 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 375 N C 1.880 177.346 175.510 -0.074 0.000 1.023 375 N CA 1.103 54.121 53.050 -0.053 0.000 0.852 375 N CB -0.298 38.165 38.487 -0.040 0.000 0.998 375 N HN 0.429 nan 8.380 nan 0.000 0.424 376 E N 0.995 121.153 120.200 -0.070 0.000 2.077 376 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 376 E C 1.881 178.400 176.600 -0.135 0.000 0.989 376 E CA 0.741 57.097 56.400 -0.074 0.000 0.800 376 E CB -0.352 29.325 29.700 -0.039 0.000 0.746 376 E HN 0.312 nan 8.360 nan 0.000 0.452 377 A N 1.351 124.030 122.820 -0.236 0.000 1.908 377 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 377 A C 2.390 179.790 177.584 -0.307 0.000 1.181 377 A CA 2.269 54.051 52.037 -0.425 0.000 0.627 377 A CB -0.544 17.847 19.000 -1.014 0.000 0.818 377 A HN 0.274 nan 8.150 nan 0.000 0.445 378 A N -0.742 121.946 122.820 -0.221 0.000 1.968 378 A HA 0.112 4.432 4.320 -0.000 0.000 0.217 378 A C 2.148 179.678 177.584 -0.091 0.000 1.169 378 A CA 1.188 53.145 52.037 -0.133 0.000 0.638 378 A CB -0.465 18.485 19.000 -0.084 0.000 0.812 378 A HN 0.457 nan 8.150 nan 0.000 0.446 379 L N -0.540 120.633 121.223 -0.084 0.000 2.046 379 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 379 L C 2.534 179.370 176.870 -0.057 0.000 1.077 379 L CA 1.087 55.892 54.840 -0.059 0.000 0.747 379 L CB -0.435 41.594 42.059 -0.050 0.000 0.896 379 L HN 0.395 nan 8.230 nan 0.000 0.432 380 L N -0.787 120.391 121.223 -0.074 0.000 2.046 380 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 380 L C 2.849 179.686 176.870 -0.054 0.000 1.077 380 L CA 1.188 55.991 54.840 -0.062 0.000 0.747 380 L CB -0.781 41.234 42.059 -0.074 0.000 0.896 380 L HN 0.252 nan 8.230 nan 0.000 0.432 381 A N 0.200 122.979 122.820 -0.068 0.000 1.845 381 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 381 A C 2.575 180.139 177.584 -0.034 0.000 1.195 381 A CA 1.852 53.860 52.037 -0.048 0.000 0.616 381 A CB -0.920 18.047 19.000 -0.055 0.000 0.832 381 A HN 0.385 nan 8.150 nan 0.000 0.443 382 A N -0.407 122.391 122.820 -0.036 0.000 1.903 382 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 382 A C 2.191 179.763 177.584 -0.021 0.000 1.191 382 A CA 2.375 54.397 52.037 -0.025 0.000 0.638 382 A CB -0.572 18.413 19.000 -0.026 0.000 0.823 382 A HN 0.497 nan 8.150 nan 0.000 0.451 383 R N -0.147 120.338 120.500 -0.024 0.000 2.119 383 R HA -0.159 4.181 4.340 -0.000 0.000 0.246 383 R C 1.477 177.768 176.300 -0.015 0.000 1.146 383 R CA 1.991 58.079 56.100 -0.020 0.000 0.962 383 R CB -0.250 30.037 30.300 -0.022 0.000 0.863 383 R HN 0.706 nan 8.270 nan 0.000 0.442 384 E N -1.512 118.678 120.200 -0.016 0.000 2.419 384 E HA 0.141 4.491 4.350 -0.000 0.000 0.190 384 E C 0.242 176.836 176.600 -0.009 0.000 1.040 384 E CA 0.328 56.721 56.400 -0.012 0.000 0.900 384 E CB 0.741 30.434 29.700 -0.011 0.000 1.054 384 E HN 0.554 nan 8.360 nan 0.000 0.462 385 G N 2.318 111.112 108.800 -0.011 0.000 2.176 385 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.252 385 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.252 385 G C 0.105 175.001 174.900 -0.007 0.000 1.024 385 G CA 0.163 45.258 45.100 -0.008 0.000 0.755 385 G HN 0.171 nan 8.290 nan 0.000 0.507 386 R N -0.425 120.069 120.500 -0.008 0.000 2.536 386 R HA 0.455 4.795 4.340 -0.000 0.000 0.279 386 R C 1.125 177.423 176.300 -0.005 0.000 1.001 386 R CA -0.125 55.971 56.100 -0.005 0.000 1.027 386 R CB 0.606 30.903 30.300 -0.005 0.000 1.096 386 R HN 0.273 nan 8.270 nan 0.000 0.502 387 D N 0.728 121.129 120.400 0.001 0.000 2.240 387 D HA -0.038 4.602 4.640 -0.000 0.000 0.206 387 D C -0.436 175.869 176.300 0.008 0.000 0.963 387 D CA 0.810 54.812 54.000 0.003 0.000 0.863 387 D CB 0.187 40.990 40.800 0.005 0.000 0.973 387 D HN 0.192 nan 8.370 nan 0.000 0.501 388 K N 0.258 120.665 120.400 0.013 0.000 2.208 388 K HA 0.593 4.913 4.320 -0.000 0.000 0.247 388 K C -0.423 176.191 176.600 0.024 0.000 0.953 388 K CA -0.605 55.697 56.287 0.025 0.000 0.837 388 K CB 2.287 34.806 32.500 0.033 0.000 1.131 388 K HN -0.080 nan 8.250 nan 0.000 0.431 389 I N 2.139 122.735 120.570 0.044 0.000 2.325 389 I HA 0.163 4.333 4.170 -0.000 0.000 0.291 389 I C 0.439 176.635 176.117 0.133 0.000 1.019 389 I CA -0.499 60.821 61.300 0.033 0.000 1.302 389 I CB 1.172 39.163 38.000 -0.015 0.000 1.401 389 I HN 0.761 nan 8.210 nan 0.000 0.485 390 T N 2.056 116.670 114.554 0.100 0.000 2.912 390 T HA 0.266 4.616 4.350 -0.000 0.000 0.280 390 T C 0.838 175.691 174.700 0.254 0.000 0.989 390 T CA -0.796 61.388 62.100 0.140 0.000 0.995 390 T CB 1.508 70.419 68.868 0.072 0.000 1.077 390 T HN 0.540 nan 8.240 nan 0.000 0.531 391 M N 0.916 120.632 119.600 0.194 0.000 2.108 391 M HA 0.009 4.489 4.480 -0.000 0.000 0.261 391 M C 2.081 178.485 176.300 0.174 0.000 1.066 391 M CA 1.860 57.273 55.300 0.188 0.000 1.107 391 M CB -1.057 31.586 32.600 0.072 0.000 1.356 391 M HN 0.778 nan 8.290 nan 0.000 0.406 392 K N -0.223 120.239 120.400 0.103 0.000 2.103 392 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 392 K C 1.600 178.234 176.600 0.056 0.000 1.048 392 K CA 1.533 57.860 56.287 0.067 0.000 0.930 392 K CB -0.320 32.203 32.500 0.039 0.000 0.716 392 K HN 0.420 nan 8.250 nan 0.000 0.444 393 D N 0.105 120.528 120.400 0.039 0.000 2.117 393 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 393 D C 1.748 177.988 176.300 -0.099 0.000 0.987 393 D CA 1.223 55.184 54.000 -0.065 0.000 0.829 393 D CB -0.226 40.479 40.800 -0.158 0.000 0.961 393 D HN 0.127 nan 8.370 nan 0.000 0.460 394 F N 1.510 121.457 119.950 -0.005 0.000 2.146 394 F HA -0.058 4.469 4.527 -0.000 0.000 0.298 394 F C 2.498 178.287 175.800 -0.019 0.000 1.096 394 F CA 0.889 58.882 58.000 -0.012 0.000 1.275 394 F CB -0.163 38.825 39.000 -0.019 0.000 1.008 394 F HN -0.088 nan 8.300 nan 0.000 0.480 395 E N 0.200 120.507 120.200 0.180 0.000 2.038 395 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 395 E C 2.049 178.682 176.600 0.056 0.000 1.000 395 E CA 1.677 58.129 56.400 0.087 0.000 0.803 395 E CB -0.312 29.426 29.700 0.063 0.000 0.750 395 E HN 0.520 nan 8.360 nan 0.000 0.448 396 E N 0.263 120.487 120.200 0.040 0.000 2.150 396 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 396 E C 2.013 178.624 176.600 0.019 0.000 0.985 396 E CA 0.700 57.113 56.400 0.021 0.000 0.814 396 E CB -0.055 29.648 29.700 0.005 0.000 0.752 396 E HN 0.217 nan 8.360 nan 0.000 0.466 397 A N 1.279 124.105 122.820 0.010 0.000 1.969 397 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 397 A C 2.125 179.750 177.584 0.069 0.000 1.169 397 A CA 0.708 52.752 52.037 0.011 0.000 0.635 397 A CB -0.452 18.523 19.000 -0.042 0.000 0.810 397 A HN 0.126 nan 8.150 nan 0.000 0.445 398 I N 0.439 121.054 120.570 0.076 0.000 2.151 398 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 398 I C 1.474 177.672 176.117 0.134 0.000 1.080 398 I CA 1.803 63.161 61.300 0.096 0.000 1.339 398 I CB -0.630 37.378 38.000 0.013 0.000 1.039 398 I HN 0.303 nan 8.210 nan 0.000 0.409 399 D N 0.078 120.527 120.400 0.082 0.000 2.310 399 D HA -0.136 4.504 4.640 -0.000 0.000 0.212 399 D C 2.115 178.453 176.300 0.064 0.000 0.965 399 D CA 0.780 54.822 54.000 0.071 0.000 0.879 399 D CB -0.209 40.618 40.800 0.045 0.000 0.921 399 D HN 0.344 nan 8.370 nan 0.000 0.510 400 R N 0.352 120.889 120.500 0.061 0.000 2.064 400 R HA 0.011 4.351 4.340 -0.000 0.000 0.221 400 R C 2.147 178.476 176.300 0.049 0.000 1.136 400 R CA 0.379 56.504 56.100 0.042 0.000 0.980 400 R CB -0.137 30.176 30.300 0.023 0.000 0.876 400 R HN -0.097 nan 8.270 nan 0.000 0.437 401 V N 1.555 121.518 119.914 0.081 0.000 2.282 401 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 401 V C 2.327 178.449 176.094 0.046 0.000 1.057 401 V CA 1.954 64.300 62.300 0.076 0.000 1.032 401 V CB -0.401 31.526 31.823 0.174 0.000 0.645 401 V HN 0.330 nan 8.190 nan 0.000 0.447 402 I N -1.170 119.472 120.570 0.119 0.000 2.055 402 I HA 0.170 4.339 4.170 -0.000 0.000 0.228 402 I C 0.988 177.127 176.117 0.035 0.000 1.050 402 I CA 1.388 62.738 61.300 0.082 0.000 1.326 402 I CB -0.110 37.993 38.000 0.171 0.000 1.077 402 I HN 0.520 nan 8.210 nan 0.000 0.392 411 L N 1.741 122.981 121.223 0.027 0.000 2.457 411 L HA 0.523 4.863 4.340 -0.000 0.000 0.252 411 L C -0.587 176.298 176.870 0.025 0.000 1.132 411 L CA -0.260 54.601 54.840 0.035 0.000 0.938 411 L CB 0.532 42.611 42.059 0.034 0.000 1.246 411 L HN -0.038 nan 8.230 nan 0.000 0.476 412 I N 2.120 122.705 120.570 0.025 0.000 2.587 412 I HA -0.004 4.166 4.170 -0.000 0.000 0.284 412 I C 0.954 177.082 176.117 0.018 0.000 1.134 412 I CA 0.221 61.531 61.300 0.016 0.000 1.410 412 I CB 0.886 38.896 38.000 0.016 0.000 1.392 412 I HN 0.607 nan 8.210 nan 0.000 0.545 413 S N 8.892 124.598 115.700 0.010 0.000 2.544 413 S HA 0.066 4.535 4.470 -0.000 0.000 0.290 413 S C -1.106 173.504 174.600 0.016 0.000 1.276 413 S CA -1.066 57.141 58.200 0.011 0.000 1.075 413 S CB 0.756 63.958 63.200 0.002 0.000 0.849 413 S HN 0.389 nan 8.310 nan 0.000 0.494 414 P HA -0.265 nan 4.420 nan 0.000 0.222 414 P C 1.300 178.623 177.300 0.039 0.000 1.157 414 P CA 2.341 65.461 63.100 0.032 0.000 0.905 414 P CB -0.117 31.603 31.700 0.033 0.000 0.792 415 A N -0.917 121.920 122.820 0.028 0.000 1.933 415 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 415 A C 2.314 179.890 177.584 -0.013 0.000 1.175 415 A CA 1.984 54.033 52.037 0.020 0.000 0.628 415 A CB -1.256 17.744 19.000 0.000 0.000 0.814 415 A HN 0.193 nan 8.150 nan 0.000 0.444 416 E N -0.200 119.989 120.200 -0.018 0.000 2.077 416 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 416 E C 2.020 178.619 176.600 -0.003 0.000 0.989 416 E CA 1.453 57.834 56.400 -0.032 0.000 0.800 416 E CB -0.076 29.610 29.700 -0.023 0.000 0.746 416 E HN 0.591 nan 8.360 nan 0.000 0.452 417 K N 0.061 120.475 120.400 0.022 0.000 2.063 417 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 417 K C 2.250 178.898 176.600 0.080 0.000 1.048 417 K CA 1.031 57.343 56.287 0.042 0.000 0.928 417 K CB -0.025 32.499 32.500 0.041 0.000 0.713 417 K HN 0.030 nan 8.250 nan 0.000 0.442 418 R N 0.678 121.248 120.500 0.116 0.000 2.094 418 R HA -0.145 4.195 4.340 -0.000 0.000 0.239 418 R C 2.341 178.843 176.300 0.337 0.000 1.137 418 R CA 1.567 57.814 56.100 0.246 0.000 0.943 418 R CB -0.705 29.783 30.300 0.312 0.000 0.850 418 R HN 0.261 nan 8.270 nan 0.000 0.433 419 I N 0.569 121.229 120.570 0.150 0.000 2.179 419 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 419 I C 2.379 178.611 176.117 0.193 0.000 1.088 419 I CA 1.335 62.685 61.300 0.083 0.000 1.357 419 I CB -0.314 37.552 38.000 -0.223 0.000 1.051 419 I HN 0.096 nan 8.210 nan 0.000 0.409 420 I N 0.748 121.378 120.570 0.101 0.000 2.286 420 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 420 I C 2.768 178.971 176.117 0.143 0.000 1.115 420 I CA 1.350 62.700 61.300 0.084 0.000 1.392 420 I CB -0.478 37.535 38.000 0.022 0.000 1.065 420 I HN 0.181 nan 8.210 nan 0.000 0.418 421 A N 0.033 122.926 122.820 0.122 0.000 1.902 421 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 421 A C 2.198 179.803 177.584 0.034 0.000 1.181 421 A CA 1.571 53.641 52.037 0.054 0.000 0.623 421 A CB -1.071 17.924 19.000 -0.009 0.000 0.818 421 A HN 0.423 nan 8.150 nan 0.000 0.443 422 Y N -1.261 119.133 120.300 0.158 0.000 2.293 422 Y HA -0.206 4.344 4.550 -0.000 0.000 0.291 422 Y C 2.427 178.393 175.900 0.111 0.000 1.137 422 Y CA 1.890 60.078 58.100 0.146 0.000 1.202 422 Y CB -0.403 38.201 38.460 0.241 0.000 0.990 422 Y HN 0.653 nan 8.280 nan 0.000 0.537 423 H N -0.089 119.085 119.070 0.174 0.000 2.326 423 H HA -0.127 4.429 4.556 -0.000 0.000 0.301 423 H C 1.964 177.257 175.328 -0.059 0.000 1.081 423 H CA 1.917 57.982 56.048 0.029 0.000 1.334 423 H CB 0.280 30.062 29.762 0.033 0.000 1.385 423 H HN 0.116 nan 8.280 nan 0.000 0.504 424 E N 0.209 120.541 120.200 0.220 0.000 2.152 424 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 424 E C 2.360 179.021 176.600 0.101 0.000 0.983 424 E CA 0.789 57.309 56.400 0.200 0.000 0.818 424 E CB -0.363 29.443 29.700 0.175 0.000 0.758 424 E HN 0.605 nan 8.360 nan 0.000 0.467 425 A N 1.401 124.246 122.820 0.042 0.000 1.898 425 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 425 A C 2.476 180.066 177.584 0.010 0.000 1.181 425 A CA 1.804 53.842 52.037 0.001 0.000 0.620 425 A CB -1.106 17.850 19.000 -0.073 0.000 0.819 425 A HN 0.320 nan 8.150 nan 0.000 0.442 426 G N -0.885 107.911 108.800 -0.006 0.000 2.491 426 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.218 426 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.218 426 G C 1.494 176.371 174.900 -0.039 0.000 1.180 426 G CA 1.229 46.301 45.100 -0.045 0.000 0.774 426 G HN 0.615 nan 8.290 nan 0.000 0.562 427 H N 0.919 119.973 119.070 -0.028 0.000 2.357 427 H HA -0.109 4.447 4.556 -0.000 0.000 0.296 427 H C 2.911 178.230 175.328 -0.015 0.000 1.108 427 H CA 1.558 57.596 56.048 -0.017 0.000 1.273 427 H CB -0.647 29.122 29.762 0.011 0.000 1.367 427 H HN 0.397 nan 8.280 nan 0.000 0.498 428 A N 0.336 123.226 122.820 0.116 0.000 1.897 428 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 428 A C 2.904 180.479 177.584 -0.016 0.000 1.181 428 A CA 1.350 53.413 52.037 0.043 0.000 0.620 428 A CB -0.673 18.345 19.000 0.031 0.000 0.821 428 A HN 0.213 nan 8.150 nan 0.000 0.443 429 V N -0.289 119.607 119.914 -0.031 0.000 2.270 429 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 429 V C 2.590 178.615 176.094 -0.115 0.000 1.043 429 V CA 1.987 64.228 62.300 -0.099 0.000 1.014 429 V CB -0.833 30.947 31.823 -0.072 0.000 0.645 429 V HN 0.353 nan 8.190 nan 0.000 0.447 430 V N 0.047 119.933 119.914 -0.046 0.000 2.324 430 V HA -0.282 3.838 4.120 -0.000 0.000 0.250 430 V C 2.561 178.636 176.094 -0.031 0.000 1.060 430 V CA 2.462 64.746 62.300 -0.027 0.000 1.042 430 V CB -0.832 31.003 31.823 0.021 0.000 0.650 430 V HN 0.558 nan 8.190 nan 0.000 0.450 431 S N -0.514 115.177 115.700 -0.015 0.000 2.399 431 S HA -0.178 4.292 4.470 -0.000 0.000 0.231 431 S C 2.038 176.607 174.600 -0.051 0.000 1.022 431 S CA 1.846 60.034 58.200 -0.020 0.000 0.983 431 S CB -0.331 62.864 63.200 -0.008 0.000 0.803 431 S HN 0.713 nan 8.310 nan 0.000 0.480 432 T N 1.493 115.998 114.554 -0.082 0.000 2.896 432 T HA 0.048 4.398 4.350 -0.000 0.000 0.263 432 T C 1.895 176.520 174.700 -0.125 0.000 1.050 432 T CA 0.751 62.787 62.100 -0.106 0.000 1.140 432 T CB -0.154 68.636 68.868 -0.129 0.000 0.877 432 T HN 0.185 nan 8.240 nan 0.000 0.457 433 V N 0.918 120.733 119.914 -0.164 0.000 2.407 433 V HA 0.048 4.168 4.120 -0.000 0.000 0.245 433 V C 1.372 177.430 176.094 -0.059 0.000 1.041 433 V CA 0.522 62.725 62.300 -0.160 0.000 1.040 433 V CB -0.230 31.462 31.823 -0.220 0.000 0.671 433 V HN 0.227 nan 8.190 nan 0.000 0.455 434 V N 2.267 122.156 119.914 -0.042 0.000 2.599 434 V HA 0.037 4.157 4.120 -0.000 0.000 0.300 434 V C -0.799 175.287 176.094 -0.013 0.000 1.034 434 V CA -0.530 61.763 62.300 -0.012 0.000 1.115 434 V CB 1.224 33.045 31.823 -0.002 0.000 0.934 434 V HN 0.356 nan 8.190 nan 0.000 0.485 435 P HA -0.113 nan 4.420 nan 0.000 0.214 435 P C 0.849 178.147 177.300 -0.003 0.000 1.163 435 P CA 1.331 64.430 63.100 -0.002 0.000 0.889 435 P CB 0.094 31.798 31.700 0.006 0.000 0.790 436 N N -0.527 118.174 118.700 0.001 0.000 2.322 436 N HA 0.085 4.825 4.740 -0.000 0.000 0.216 436 N C 0.901 176.411 175.510 0.000 0.000 1.144 436 N CA 0.168 53.220 53.050 0.003 0.000 0.830 436 N CB -0.061 38.431 38.487 0.009 0.000 1.034 436 N HN 0.097 nan 8.380 nan 0.000 0.484 437 G N 0.561 109.356 108.800 -0.008 0.000 2.614 437 G HA2 0.018 3.978 3.960 -0.000 0.000 0.239 437 G HA3 0.018 3.978 3.960 -0.000 0.000 0.239 437 G C 0.165 175.054 174.900 -0.018 0.000 1.240 437 G CA -0.254 44.839 45.100 -0.012 0.000 0.842 437 G HN 0.087 nan 8.290 nan 0.000 0.584 438 E N 1.713 121.904 120.200 -0.016 0.000 2.130 438 E HA 0.215 4.565 4.350 -0.000 0.000 0.284 438 E C -2.026 174.533 176.600 -0.068 0.000 1.018 438 E CA -1.698 54.693 56.400 -0.017 0.000 0.817 438 E CB 0.868 30.578 29.700 0.016 0.000 1.078 438 E HN 0.205 nan 8.360 nan 0.000 0.396 439 P HA -0.122 nan 4.420 nan 0.000 0.263 439 P C -0.347 176.732 177.300 -0.368 0.000 1.162 439 P CA 0.297 63.255 63.100 -0.236 0.000 0.758 439 P CB 0.387 31.915 31.700 -0.286 0.000 0.773 440 V N 4.854 124.606 119.914 -0.269 0.000 2.406 440 V HA 0.077 4.197 4.120 -0.000 0.000 0.272 440 V C 1.450 177.401 176.094 -0.239 0.000 1.043 440 V CA -0.037 62.152 62.300 -0.185 0.000 0.915 440 V CB 0.547 32.332 31.823 -0.064 0.000 0.988 440 V HN 0.682 nan 8.190 nan 0.000 0.466 441 H N 4.443 123.511 119.070 -0.003 0.000 2.451 441 H HA 0.317 4.873 4.556 -0.000 0.000 0.294 441 H C 0.984 176.312 175.328 -0.000 0.000 1.028 441 H CA 0.197 56.243 56.048 -0.002 0.000 1.349 441 H CB 0.961 30.721 29.762 -0.003 0.000 1.444 441 H HN 0.421 nan 8.280 nan 0.000 0.538 442 R N 0.244 120.827 120.500 0.139 0.000 2.692 442 R HA 0.447 4.787 4.340 -0.000 0.000 0.269 442 R C -1.733 174.606 176.300 0.064 0.000 1.030 442 R CA -0.484 55.662 56.100 0.077 0.000 0.882 442 R CB 2.187 32.527 30.300 0.066 0.000 1.250 442 R HN -0.029 nan 8.270 nan 0.000 0.465 443 I N 0.337 120.935 120.570 0.047 0.000 2.569 443 I HA 0.556 4.726 4.170 -0.000 0.000 0.296 443 I C -0.528 175.615 176.117 0.043 0.000 1.028 443 I CA -0.889 60.441 61.300 0.051 0.000 1.082 443 I CB 2.159 40.184 38.000 0.042 0.000 1.264 443 I HN 0.384 nan 8.210 nan 0.000 0.429 444 S N 3.385 119.116 115.700 0.051 0.000 2.536 444 S HA 0.556 5.026 4.470 -0.000 0.000 0.271 444 S C -0.414 174.214 174.600 0.046 0.000 1.134 444 S CA -0.291 57.934 58.200 0.041 0.000 0.897 444 S CB 1.878 65.100 63.200 0.037 0.000 1.094 444 S HN 0.567 nan 8.310 nan 0.000 0.473 445 I N 3.892 124.484 120.570 0.037 0.000 4.018 445 I HA 0.446 4.616 4.170 -0.000 0.000 0.337 445 I C 0.435 176.570 176.117 0.030 0.000 1.327 445 I CA -0.019 61.302 61.300 0.036 0.000 1.100 445 I CB -0.097 37.921 38.000 0.030 0.000 1.025 445 I HN 0.608 nan 8.210 nan 0.000 0.396 465 Y N 1.050 121.354 120.300 0.005 0.000 2.176 465 Y HA 0.104 4.654 4.550 0.000 0.000 0.291 465 Y C 0.918 176.821 175.900 0.005 0.000 1.122 465 Y CA 0.849 58.952 58.100 0.004 0.000 1.128 465 Y CB 0.425 38.887 38.460 0.003 0.000 1.005 465 Y HN 0.256 nan 8.280 nan 0.000 0.509 466 L N -0.209 121.120 121.223 0.177 0.000 2.342 466 L HA 0.623 4.963 4.340 -0.000 0.000 0.271 466 L C -1.178 175.732 176.870 0.067 0.000 1.008 466 L CA -0.938 53.961 54.840 0.097 0.000 0.818 466 L CB 2.545 44.652 42.059 0.080 0.000 1.296 466 L HN -0.290 nan 8.230 nan 0.000 0.427 467 V N 1.341 121.282 119.914 0.046 0.000 2.841 467 V HA 0.566 4.686 4.120 -0.000 0.000 0.310 467 V C -0.229 175.883 176.094 0.030 0.000 1.090 467 V CA -0.268 62.053 62.300 0.035 0.000 0.930 467 V CB 2.569 34.408 31.823 0.027 0.000 1.014 467 V HN 0.917 nan 8.190 nan 0.000 0.425 468 S N 5.684 121.400 115.700 0.026 0.000 2.713 468 S HA 0.481 4.951 4.470 -0.000 0.000 0.283 468 S C 1.014 175.627 174.600 0.022 0.000 1.161 468 S CA -0.071 58.143 58.200 0.023 0.000 0.999 468 S CB 1.518 64.730 63.200 0.021 0.000 1.039 468 S HN 0.869 nan 8.310 nan 0.000 0.548 469 R N 0.613 121.126 120.500 0.021 0.000 2.081 469 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 469 R C 1.512 177.825 176.300 0.021 0.000 1.131 469 R CA 1.748 57.861 56.100 0.022 0.000 0.960 469 R CB -0.546 29.767 30.300 0.021 0.000 0.856 469 R HN 0.720 nan 8.270 nan 0.000 0.436 470 N N 0.790 119.502 118.700 0.019 0.000 2.166 470 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 470 N C 1.441 176.963 175.510 0.019 0.000 1.019 470 N CA 1.390 54.451 53.050 0.019 0.000 0.856 470 N CB -0.154 38.343 38.487 0.017 0.000 0.993 470 N HN 0.402 nan 8.380 nan 0.000 0.426 471 E N 0.607 120.818 120.200 0.019 0.000 2.077 471 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 471 E C 1.997 178.609 176.600 0.020 0.000 0.989 471 E CA 0.634 57.045 56.400 0.018 0.000 0.800 471 E CB -0.128 29.584 29.700 0.020 0.000 0.746 471 E HN 0.301 nan 8.360 nan 0.000 0.452 472 L N 0.646 121.882 121.223 0.021 0.000 2.093 472 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 472 L C 2.444 179.329 176.870 0.025 0.000 1.085 472 L CA 0.730 55.583 54.840 0.022 0.000 0.755 472 L CB -0.274 41.798 42.059 0.023 0.000 0.904 472 L HN 0.190 nan 8.230 nan 0.000 0.435 473 L N -0.622 120.616 121.223 0.025 0.000 2.046 473 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 473 L C 2.209 179.098 176.870 0.031 0.000 1.077 473 L CA 1.062 55.919 54.840 0.029 0.000 0.747 473 L CB -0.561 41.514 42.059 0.027 0.000 0.896 473 L HN 0.257 nan 8.230 nan 0.000 0.432 474 D N 0.097 120.512 120.400 0.025 0.000 2.097 474 D HA -0.210 4.430 4.640 -0.000 0.000 0.195 474 D C 2.096 178.412 176.300 0.026 0.000 0.989 474 D CA 1.157 55.171 54.000 0.024 0.000 0.827 474 D CB -0.061 40.749 40.800 0.017 0.000 0.966 474 D HN 0.180 nan 8.370 nan 0.000 0.456 475 K N 0.371 120.785 120.400 0.023 0.000 2.063 475 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 475 K C 2.275 178.894 176.600 0.032 0.000 1.048 475 K CA 0.800 57.100 56.287 0.022 0.000 0.928 475 K CB -0.221 32.289 32.500 0.016 0.000 0.713 475 K HN 0.098 nan 8.250 nan 0.000 0.442 476 L N 0.366 121.611 121.223 0.038 0.000 2.027 476 L HA -0.182 4.158 4.340 -0.000 0.000 0.206 476 L C 2.400 179.312 176.870 0.070 0.000 1.074 476 L CA 1.667 56.537 54.840 0.049 0.000 0.745 476 L CB -0.465 41.622 42.059 0.046 0.000 0.898 476 L HN 0.312 nan 8.230 nan 0.000 0.433 477 T N -0.234 114.360 114.554 0.067 0.000 2.652 477 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 477 T C 1.946 176.699 174.700 0.089 0.000 1.039 477 T CA 1.398 63.544 62.100 0.078 0.000 1.153 477 T CB -0.424 68.477 68.868 0.055 0.000 0.863 477 T HN 0.473 nan 8.240 nan 0.000 0.428 478 A N 1.357 124.222 122.820 0.075 0.000 1.892 478 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 478 A C 2.342 180.039 177.584 0.188 0.000 1.188 478 A CA 1.528 53.626 52.037 0.100 0.000 0.631 478 A CB -1.094 17.939 19.000 0.055 0.000 0.822 478 A HN 0.494 nan 8.150 nan 0.000 0.447 479 L N -1.031 120.269 121.223 0.127 0.000 2.187 479 L HA -0.136 4.204 4.340 -0.000 0.000 0.213 479 L C 1.914 178.943 176.870 0.264 0.000 1.100 479 L CA 0.901 55.832 54.840 0.152 0.000 0.765 479 L CB -0.260 41.844 42.059 0.076 0.000 0.904 479 L HN 0.393 nan 8.230 nan 0.000 0.437 480 L N -1.411 119.924 121.223 0.187 0.000 2.592 480 L HA 0.104 4.444 4.340 -0.000 0.000 0.227 480 L C 2.325 179.268 176.870 0.122 0.000 1.127 480 L CA 0.126 55.070 54.840 0.174 0.000 0.884 480 L CB -0.386 41.810 42.059 0.229 0.000 1.065 480 L HN 0.165 nan 8.230 nan 0.000 0.457 481 G N 0.429 109.275 108.800 0.076 0.000 2.418 481 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 481 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 481 G C 1.559 176.285 174.900 -0.290 0.000 1.158 481 G CA 0.802 45.874 45.100 -0.047 0.000 0.771 481 G HN 0.448 nan 8.290 nan 0.000 0.545 482 G N 0.818 109.140 108.800 -0.797 0.000 2.480 482 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 482 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 482 G C 1.862 176.403 174.900 -0.599 0.000 1.200 482 G CA 1.313 45.657 45.100 -1.259 0.000 0.782 482 G HN 0.495 nan 8.290 nan 0.000 0.554 483 R N 1.081 121.396 120.500 -0.308 0.000 2.096 483 R HA 0.108 4.448 4.340 -0.000 0.000 0.235 483 R C 2.736 179.130 176.300 0.158 0.000 1.127 483 R CA 1.845 57.964 56.100 0.032 0.000 0.968 483 R CB -0.806 29.549 30.300 0.092 0.000 0.861 483 R HN 0.263 nan 8.270 nan 0.000 0.440 484 A N 0.481 123.394 122.820 0.155 0.000 1.883 484 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 484 A C 2.435 180.021 177.584 0.003 0.000 1.186 484 A CA 1.960 54.022 52.037 0.043 0.000 0.624 484 A CB -1.220 17.750 19.000 -0.048 0.000 0.822 484 A HN 0.531 nan 8.150 nan 0.000 0.444 485 A N -0.457 122.363 122.820 -0.001 0.000 1.902 485 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 485 A C 1.959 179.580 177.584 0.062 0.000 1.181 485 A CA 1.695 53.755 52.037 0.038 0.000 0.623 485 A CB -0.551 18.504 19.000 0.091 0.000 0.818 485 A HN 0.649 nan 8.150 nan 0.000 0.443 486 E N -0.837 119.446 120.200 0.137 0.000 2.051 486 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 486 E C 2.112 178.828 176.600 0.194 0.000 0.991 486 E CA 1.417 57.972 56.400 0.259 0.000 0.799 486 E CB -0.143 29.693 29.700 0.226 0.000 0.748 486 E HN 0.838 nan 8.360 nan 0.000 0.449 487 E N 0.569 120.846 120.200 0.129 0.000 2.072 487 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 487 E C 2.098 178.711 176.600 0.022 0.000 0.985 487 E CA 0.950 57.410 56.400 0.100 0.000 0.801 487 E CB 0.184 29.963 29.700 0.133 0.000 0.750 487 E HN 0.000 nan 8.360 nan 0.000 0.452 488 V N 0.212 120.108 119.914 -0.029 0.000 2.358 488 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 488 V C 2.266 178.266 176.094 -0.158 0.000 1.047 488 V CA 1.434 63.684 62.300 -0.083 0.000 1.035 488 V CB 0.020 31.791 31.823 -0.086 0.000 0.658 488 V HN 0.237 nan 8.190 nan 0.000 0.452 489 V N -1.494 118.259 119.914 -0.268 0.000 2.535 489 V HA -0.035 4.085 4.120 -0.000 0.000 0.246 489 V C 1.790 177.472 176.094 -0.686 0.000 1.045 489 V CA 1.753 63.695 62.300 -0.596 0.000 1.058 489 V CB -0.404 30.755 31.823 -1.106 0.000 0.689 489 V HN 0.514 nan 8.190 nan 0.000 0.461 490 F N -0.346 119.515 119.950 -0.148 0.000 2.724 490 F HA 0.465 4.992 4.527 -0.000 0.000 0.306 490 F C 2.002 177.770 175.800 -0.052 0.000 1.100 490 F CA 0.688 58.630 58.000 -0.097 0.000 1.255 490 F CB 0.324 39.277 39.000 -0.077 0.000 1.072 490 F HN 0.220 nan 8.300 nan 0.000 0.589 491 G N 0.164 109.017 108.800 0.088 0.000 2.382 491 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.259 491 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.259 491 G C 0.153 175.104 174.900 0.084 0.000 1.009 491 G CA 0.822 45.959 45.100 0.061 0.000 0.625 491 G HN 0.356 nan 8.290 nan 0.000 0.541 492 D N -0.423 120.048 120.400 0.118 0.000 2.217 492 D HA 0.665 5.305 4.640 -0.000 0.000 0.248 492 D C -0.216 176.137 176.300 0.089 0.000 1.008 492 D CA -0.203 53.847 54.000 0.082 0.000 0.914 492 D CB 1.849 42.682 40.800 0.056 0.000 1.182 492 D HN 0.345 nan 8.370 nan 0.000 0.451 493 V N 1.701 121.651 119.914 0.060 0.000 2.769 493 V HA 0.682 4.802 4.120 -0.000 0.000 0.312 493 V C 0.035 176.145 176.094 0.026 0.000 1.061 493 V CA -0.248 62.090 62.300 0.064 0.000 0.931 493 V CB 1.985 33.853 31.823 0.074 0.000 1.010 493 V HN 0.857 nan 8.190 nan 0.000 0.433 494 T N 1.038 115.607 114.554 0.024 0.000 2.919 494 T HA 0.353 4.703 4.350 -0.000 0.000 0.282 494 T C 1.130 175.836 174.700 0.011 0.000 1.020 494 T CA 0.164 62.263 62.100 -0.002 0.000 0.994 494 T CB 1.330 70.179 68.868 -0.032 0.000 1.180 494 T HN 0.935 nan 8.240 nan 0.000 0.566 495 S N -0.874 114.823 115.700 -0.005 0.000 2.555 495 S HA 0.111 4.581 4.470 -0.000 0.000 0.230 495 S C 2.245 176.844 174.600 -0.001 0.000 0.978 495 S CA 0.491 58.690 58.200 -0.002 0.000 0.934 495 S CB -1.246 61.947 63.200 -0.011 0.000 0.766 495 S HN 1.057 nan 8.310 nan 0.000 0.533 496 G N 2.060 110.850 108.800 -0.016 0.000 2.505 496 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.220 496 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.220 496 G C 1.388 176.288 174.900 0.000 0.000 1.145 496 G CA 0.764 45.816 45.100 -0.081 0.000 0.761 496 G HN 0.846 nan 8.290 nan 0.000 0.571 497 A N 0.365 123.271 122.820 0.144 0.000 2.278 497 A HA 0.664 4.984 4.320 -0.000 0.000 0.212 497 A C 2.465 180.121 177.584 0.120 0.000 1.213 497 A CA 1.260 53.442 52.037 0.242 0.000 0.840 497 A CB -0.290 18.851 19.000 0.234 0.000 0.866 497 A HN 0.680 nan 8.150 nan 0.000 0.489 498 A N 2.089 124.948 122.820 0.065 0.000 1.917 498 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 498 A C 1.873 179.483 177.584 0.042 0.000 1.182 498 A CA 1.897 53.956 52.037 0.037 0.000 0.633 498 A CB -0.947 18.064 19.000 0.018 0.000 0.819 498 A HN 0.906 nan 8.150 nan 0.000 0.448 499 N N -1.322 117.411 118.700 0.056 0.000 2.300 499 N HA -0.131 4.609 4.740 -0.000 0.000 0.179 499 N C 0.810 176.360 175.510 0.067 0.000 1.016 499 N CA 0.979 54.060 53.050 0.051 0.000 0.876 499 N CB -0.323 38.191 38.487 0.046 0.000 0.979 499 N HN 0.270 nan 8.380 nan 0.000 0.432 500 D N 1.345 121.813 120.400 0.113 0.000 2.117 500 D HA -0.053 4.586 4.640 -0.000 0.000 0.197 500 D C 2.025 178.372 176.300 0.077 0.000 0.987 500 D CA 0.736 54.813 54.000 0.129 0.000 0.829 500 D CB -0.122 40.821 40.800 0.237 0.000 0.961 500 D HN 0.367 nan 8.370 nan 0.000 0.460 501 I N 0.921 121.524 120.570 0.056 0.000 2.202 501 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 501 I C 2.477 178.603 176.117 0.014 0.000 1.091 501 I CA 1.009 62.319 61.300 0.015 0.000 1.368 501 I CB -0.085 37.910 38.000 -0.008 0.000 1.058 501 I HN -0.013 nan 8.210 nan 0.000 0.410 502 E N 0.657 120.869 120.200 0.019 0.000 2.058 502 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 502 E C 2.416 179.027 176.600 0.018 0.000 0.997 502 E CA 1.148 57.557 56.400 0.016 0.000 0.801 502 E CB 0.018 29.728 29.700 0.017 0.000 0.746 502 E HN 0.175 nan 8.360 nan 0.000 0.450 503 R N 0.215 120.729 120.500 0.024 0.000 2.073 503 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 503 R C 2.096 178.409 176.300 0.022 0.000 1.134 503 R CA 1.422 57.534 56.100 0.021 0.000 0.952 503 R CB -0.771 29.541 30.300 0.021 0.000 0.850 503 R HN 0.226 nan 8.270 nan 0.000 0.433 504 A N -0.520 122.316 122.820 0.027 0.000 1.933 504 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 504 A C 2.203 179.800 177.584 0.020 0.000 1.175 504 A CA 2.015 54.069 52.037 0.028 0.000 0.628 504 A CB -0.658 18.362 19.000 0.033 0.000 0.814 504 A HN 0.399 nan 8.150 nan 0.000 0.444 505 T N -0.178 114.384 114.554 0.014 0.000 2.904 505 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 505 T C 1.719 176.429 174.700 0.017 0.000 1.059 505 T CA 1.457 63.564 62.100 0.012 0.000 1.137 505 T CB -0.163 68.708 68.868 0.006 0.000 0.879 505 T HN 0.649 nan 8.240 nan 0.000 0.467 506 E N 0.738 120.949 120.200 0.019 0.000 2.047 506 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 506 E C 2.169 178.783 176.600 0.023 0.000 0.987 506 E CA 0.839 57.252 56.400 0.022 0.000 0.799 506 E CB -0.232 29.479 29.700 0.019 0.000 0.752 506 E HN 0.442 nan 8.360 nan 0.000 0.449 507 I N 1.302 121.885 120.570 0.021 0.000 2.091 507 I HA -0.331 3.839 4.170 -0.000 0.000 0.239 507 I C 2.642 178.774 176.117 0.025 0.000 1.061 507 I CA 1.200 62.514 61.300 0.022 0.000 1.317 507 I CB -0.476 37.538 38.000 0.022 0.000 1.031 507 I HN 0.105 nan 8.210 nan 0.000 0.401 508 A N 0.871 123.705 122.820 0.024 0.000 1.892 508 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 508 A C 2.371 179.970 177.584 0.025 0.000 1.188 508 A CA 1.771 53.822 52.037 0.023 0.000 0.631 508 A CB -0.705 18.306 19.000 0.019 0.000 0.822 508 A HN 0.369 nan 8.150 nan 0.000 0.447 509 R N -0.603 119.913 120.500 0.026 0.000 2.120 509 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 509 R C 2.147 178.475 176.300 0.046 0.000 1.123 509 R CA 1.213 57.333 56.100 0.033 0.000 0.975 509 R CB -0.466 29.857 30.300 0.039 0.000 0.866 509 R HN 0.681 nan 8.270 nan 0.000 0.446 510 N N 0.836 119.562 118.700 0.042 0.000 2.135 510 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 510 N C 1.850 177.388 175.510 0.048 0.000 1.027 510 N CA 1.062 54.139 53.050 0.045 0.000 0.849 510 N CB 0.078 38.585 38.487 0.035 0.000 1.002 510 N HN 0.160 nan 8.380 nan 0.000 0.425 511 M N 0.348 119.972 119.600 0.040 0.000 2.106 511 M HA -0.166 4.314 4.480 -0.000 0.000 0.259 511 M C 2.143 178.474 176.300 0.053 0.000 1.068 511 M CA 1.394 56.718 55.300 0.040 0.000 1.100 511 M CB -0.123 32.496 32.600 0.033 0.000 1.351 511 M HN 0.009 nan 8.290 nan 0.000 0.404 512 V N -1.504 118.443 119.914 0.055 0.000 2.599 512 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 512 V C 1.936 178.114 176.094 0.141 0.000 1.046 512 V CA 1.245 63.585 62.300 0.066 0.000 1.065 512 V CB 0.060 31.893 31.823 0.017 0.000 0.703 512 V HN 0.558 nan 8.190 nan 0.000 0.464 513 C N -1.164 118.218 119.300 0.137 0.000 2.865 513 C HA 0.165 4.625 4.460 -0.000 0.000 0.280 513 C C 2.385 177.467 174.990 0.153 0.000 1.255 513 C CA 0.095 59.242 59.018 0.216 0.000 1.705 513 C CB -0.120 27.720 27.740 0.166 0.000 2.080 513 C HN 0.580 nan 8.230 nan 0.000 0.591 514 Q N -0.594 119.261 119.800 0.092 0.000 2.471 514 Q HA 0.326 4.666 4.340 -0.000 0.000 0.259 514 Q C 1.496 177.513 176.000 0.029 0.000 0.850 514 Q CA 0.382 56.214 55.803 0.048 0.000 0.981 514 Q CB 0.359 29.124 28.738 0.044 0.000 1.180 514 Q HN 0.493 nan 8.270 nan 0.000 0.571 515 L N -0.381 120.866 121.223 0.040 0.000 2.640 515 L HA 0.364 4.704 4.340 -0.000 0.000 0.230 515 L C 0.630 177.519 176.870 0.031 0.000 1.123 515 L CA 0.196 55.054 54.840 0.029 0.000 0.900 515 L CB 0.350 42.428 42.059 0.031 0.000 1.146 515 L HN 0.321 nan 8.230 nan 0.000 0.484 516 G N 1.230 110.057 108.800 0.046 0.000 2.366 516 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.299 516 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.299 516 G C 0.462 175.392 174.900 0.049 0.000 1.020 516 G CA 0.454 45.586 45.100 0.052 0.000 1.026 516 G HN 0.411 nan 8.290 nan 0.000 0.512 517 M N 0.565 120.196 119.600 0.051 0.000 2.484 517 M HA 0.198 4.678 4.480 -0.000 0.000 0.307 517 M C 1.207 177.530 176.300 0.038 0.000 1.149 517 M CA 0.394 55.717 55.300 0.039 0.000 0.972 517 M CB 0.763 33.383 32.600 0.033 0.000 1.400 517 M HN 0.465 nan 8.290 nan 0.000 0.508 518 S N -0.591 115.138 115.700 0.048 0.000 2.541 518 S HA 0.261 4.731 4.470 -0.000 0.000 0.283 518 S C 0.836 175.456 174.600 0.034 0.000 1.196 518 S CA -0.527 57.694 58.200 0.035 0.000 1.062 518 S CB 1.981 65.198 63.200 0.028 0.000 1.009 518 S HN 0.361 nan 8.310 nan 0.000 0.502 519 E N 1.918 122.131 120.200 0.021 0.000 2.063 519 E HA -0.297 4.053 4.350 -0.000 0.000 0.221 519 E C 1.731 178.344 176.600 0.021 0.000 1.052 519 E CA 2.543 58.953 56.400 0.017 0.000 0.891 519 E CB -0.270 29.434 29.700 0.008 0.000 0.792 519 E HN 0.921 nan 8.360 nan 0.000 0.482 520 E N -0.268 119.938 120.200 0.009 0.000 2.076 520 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 520 E C 1.955 178.568 176.600 0.021 0.000 0.979 520 E CA 1.020 57.420 56.400 0.001 0.000 0.807 520 E CB -0.189 29.492 29.700 -0.031 0.000 0.761 520 E HN 0.381 nan 8.360 nan 0.000 0.454 521 L N -0.033 121.210 121.223 0.034 0.000 2.554 521 L HA 0.239 4.579 4.340 -0.000 0.000 0.226 521 L C 1.026 178.071 176.870 0.292 0.000 1.137 521 L CA 0.154 55.059 54.840 0.108 0.000 0.863 521 L CB -0.603 41.474 42.059 0.031 0.000 0.985 521 L HN 0.388 nan 8.230 nan 0.000 0.451 522 G N 0.895 109.797 108.800 0.170 0.000 2.795 522 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.664 522 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.664 522 G C -2.494 172.470 174.900 0.107 0.000 1.381 522 G CA -0.599 44.580 45.100 0.132 0.000 0.853 522 G HN 0.052 nan 8.290 nan 0.000 0.545 523 P HA 0.429 nan 4.420 nan 0.000 0.226 523 P C -0.442 176.817 177.300 -0.067 0.000 1.783 523 P CA 0.087 63.188 63.100 0.001 0.000 0.980 523 P CB -0.207 31.490 31.700 -0.004 0.000 1.967 524 L N 0.814 121.964 121.223 -0.121 0.000 2.341 524 L HA 0.703 5.043 4.340 -0.000 0.000 0.267 524 L C 0.280 176.854 176.870 -0.493 0.000 1.009 524 L CA -1.014 53.594 54.840 -0.387 0.000 0.819 524 L CB 1.922 43.560 42.059 -0.702 0.000 1.323 524 L HN -0.011 nan 8.230 nan 0.000 0.425 525 A N 1.161 123.672 122.820 -0.516 0.000 2.269 525 A HA 0.548 4.868 4.320 -0.000 0.000 0.302 525 A C -1.619 175.660 177.584 -0.510 0.000 1.266 525 A CA -0.219 51.602 52.037 -0.360 0.000 0.894 525 A CB -0.191 18.704 19.000 -0.176 0.000 1.147 525 A HN 0.628 nan 8.150 nan 0.000 0.537 526 W N 2.747 124.045 121.300 -0.004 0.000 2.278 526 W HA 0.545 5.205 4.660 -0.000 0.000 0.317 526 W C 0.753 177.385 176.519 0.188 0.000 1.030 526 W CA 0.793 58.141 57.345 0.006 0.000 1.334 526 W CB 1.263 30.541 29.460 -0.302 0.000 1.215 526 W HN 1.409 nan 8.180 nan 0.000 0.405 527 G N 2.217 111.309 108.800 0.487 0.000 2.566 527 G HA2 0.054 4.014 3.960 -0.000 0.000 0.599 527 G HA3 0.054 4.014 3.960 -0.000 0.000 0.599 527 G C -0.235 174.762 174.900 0.162 0.000 1.292 527 G CA -0.759 44.551 45.100 0.349 0.000 0.922 527 G HN 0.461 nan 8.290 nan 0.000 0.514 543 R N 2.158 122.599 120.500 -0.098 0.000 2.337 543 R HA 0.401 4.741 4.340 -0.000 0.000 0.319 543 R C -0.134 175.980 176.300 -0.310 0.000 0.954 543 R CA 0.060 55.964 56.100 -0.328 0.000 0.840 543 R CB 0.536 30.554 30.300 -0.470 0.000 1.164 543 R HN 0.272 nan 8.270 nan 0.000 0.472 544 N N 3.627 122.188 118.700 -0.231 0.000 2.480 544 N HA 0.087 4.827 4.740 -0.000 0.000 0.281 544 N C -1.463 174.101 175.510 0.090 0.000 1.381 544 N CA -0.448 52.578 53.050 -0.039 0.000 0.903 544 N CB 0.079 38.606 38.487 0.066 0.000 1.274 544 N HN 0.493 nan 8.380 nan 0.000 0.505 545 Y N -2.501 117.876 120.300 0.128 0.000 2.644 545 Y HA 0.768 5.318 4.550 -0.000 0.000 0.338 545 Y C 0.180 176.120 175.900 0.067 0.000 1.119 545 Y CA -1.764 56.426 58.100 0.149 0.000 1.060 545 Y CB 0.166 38.779 38.460 0.255 0.000 1.294 545 Y HN 0.014 nan 8.280 nan 0.000 0.472 546 S N -0.386 115.486 115.700 0.286 0.000 2.608 546 S HA 0.116 4.586 4.470 -0.000 0.000 0.261 546 S C 0.868 175.559 174.600 0.152 0.000 1.314 546 S CA 0.221 58.510 58.200 0.148 0.000 0.992 546 S CB 1.294 64.554 63.200 0.100 0.000 0.935 546 S HN 0.865 nan 8.310 nan 0.000 0.564 547 E N 0.681 120.925 120.200 0.072 0.000 2.077 547 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 547 E C 1.884 178.500 176.600 0.026 0.000 0.989 547 E CA 1.923 58.353 56.400 0.050 0.000 0.800 547 E CB -0.485 29.229 29.700 0.023 0.000 0.746 547 E HN 0.861 nan 8.360 nan 0.000 0.452 548 E N -0.705 119.500 120.200 0.009 0.000 2.070 548 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 548 E C 1.908 178.455 176.600 -0.089 0.000 1.004 548 E CA 1.754 58.136 56.400 -0.030 0.000 0.805 548 E CB -0.001 29.685 29.700 -0.023 0.000 0.744 548 E HN 0.205 nan 8.360 nan 0.000 0.451 549 V N 0.692 120.534 119.914 -0.120 0.000 2.591 549 V HA -0.153 3.967 4.120 -0.000 0.000 0.249 549 V C 2.303 178.213 176.094 -0.307 0.000 1.053 549 V CA 1.366 63.463 62.300 -0.338 0.000 1.068 549 V CB -0.456 31.022 31.823 -0.576 0.000 0.689 549 V HN 0.443 nan 8.190 nan 0.000 0.462 550 A N 0.861 123.663 122.820 -0.030 0.000 1.883 550 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 550 A C 2.597 180.156 177.584 -0.042 0.000 1.186 550 A CA 2.578 54.659 52.037 0.074 0.000 0.624 550 A CB -0.868 18.242 19.000 0.182 0.000 0.822 550 A HN 0.663 nan 8.150 nan 0.000 0.444 551 S N -0.345 115.326 115.700 -0.048 0.000 2.402 551 S HA -0.144 4.326 4.470 -0.000 0.000 0.229 551 S C 1.880 176.427 174.600 -0.088 0.000 1.021 551 S CA 1.371 59.539 58.200 -0.052 0.000 0.974 551 S CB -0.362 62.817 63.200 -0.036 0.000 0.800 551 S HN 0.580 nan 8.310 nan 0.000 0.484 552 K N 0.883 121.200 120.400 -0.138 0.000 2.057 552 K HA 0.034 4.354 4.320 -0.000 0.000 0.207 552 K C 2.105 178.596 176.600 -0.182 0.000 1.049 552 K CA 1.541 57.729 56.287 -0.164 0.000 0.931 552 K CB -0.520 31.847 32.500 -0.222 0.000 0.714 552 K HN 0.443 nan 8.250 nan 0.000 0.440 553 I N 1.769 122.190 120.570 -0.247 0.000 2.151 553 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 553 I C 1.839 177.892 176.117 -0.107 0.000 1.080 553 I CA 1.386 62.556 61.300 -0.217 0.000 1.339 553 I CB -0.320 37.519 38.000 -0.269 0.000 1.039 553 I HN 0.149 nan 8.210 nan 0.000 0.409 554 D N 0.468 120.823 120.400 -0.075 0.000 2.144 554 D HA -0.169 4.471 4.640 -0.000 0.000 0.200 554 D C 2.103 178.381 176.300 -0.037 0.000 0.978 554 D CA 1.092 55.068 54.000 -0.039 0.000 0.833 554 D CB -0.202 40.584 40.800 -0.024 0.000 0.961 554 D HN 0.402 nan 8.370 nan 0.000 0.470 555 E N 0.404 120.576 120.200 -0.048 0.000 2.085 555 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 555 E C 1.981 178.562 176.600 -0.033 0.000 0.994 555 E CA 0.771 57.148 56.400 -0.038 0.000 0.801 555 E CB 0.164 29.837 29.700 -0.045 0.000 0.743 555 E HN 0.208 nan 8.360 nan 0.000 0.453 556 E N 0.272 120.444 120.200 -0.047 0.000 2.047 556 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 556 E C 2.333 178.922 176.600 -0.019 0.000 0.987 556 E CA 0.627 57.005 56.400 -0.036 0.000 0.799 556 E CB -0.318 29.349 29.700 -0.053 0.000 0.752 556 E HN 0.107 nan 8.360 nan 0.000 0.449 557 V N 1.782 121.683 119.914 -0.022 0.000 2.287 557 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 557 V C 2.578 178.671 176.094 -0.002 0.000 1.053 557 V CA 2.056 64.351 62.300 -0.008 0.000 1.027 557 V CB -0.449 31.369 31.823 -0.009 0.000 0.646 557 V HN 0.244 nan 8.190 nan 0.000 0.447 558 K N -0.067 120.329 120.400 -0.007 0.000 2.103 558 K HA -0.251 4.069 4.320 -0.000 0.000 0.207 558 K C 2.303 178.908 176.600 0.008 0.000 1.048 558 K CA 1.782 58.068 56.287 -0.002 0.000 0.930 558 K CB -0.137 32.359 32.500 -0.006 0.000 0.716 558 K HN 0.378 nan 8.250 nan 0.000 0.444 559 K N 0.627 121.030 120.400 0.005 0.000 2.031 559 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 559 K C 2.082 178.695 176.600 0.022 0.000 1.049 559 K CA 1.157 57.452 56.287 0.013 0.000 0.939 559 K CB -0.051 32.452 32.500 0.004 0.000 0.717 559 K HN 0.120 nan 8.250 nan 0.000 0.438 560 I N 0.786 121.367 120.570 0.018 0.000 2.127 560 I HA -0.296 3.874 4.170 -0.000 0.000 0.241 560 I C 2.247 178.387 176.117 0.039 0.000 1.075 560 I CA 1.112 62.428 61.300 0.026 0.000 1.334 560 I CB -0.216 37.797 38.000 0.022 0.000 1.040 560 I HN -0.022 nan 8.210 nan 0.000 0.405 561 V N 0.195 120.129 119.914 0.034 0.000 2.358 561 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 561 V C 2.483 178.624 176.094 0.078 0.000 1.047 561 V CA 2.354 64.681 62.300 0.044 0.000 1.035 561 V CB -0.890 30.941 31.823 0.014 0.000 0.658 561 V HN 0.464 nan 8.190 nan 0.000 0.452 562 T N 0.402 114.997 114.554 0.069 0.000 2.746 562 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 562 T C 1.867 176.643 174.700 0.127 0.000 1.039 562 T CA 1.694 63.861 62.100 0.111 0.000 1.142 562 T CB -0.367 68.544 68.868 0.073 0.000 0.866 562 T HN 0.423 nan 8.240 nan 0.000 0.444 563 N N 0.662 119.410 118.700 0.080 0.000 2.120 563 N HA -0.056 4.684 4.740 -0.000 0.000 0.188 563 N C 2.025 177.577 175.510 0.070 0.000 1.024 563 N CA 0.848 53.935 53.050 0.061 0.000 0.852 563 N CB -0.775 37.737 38.487 0.041 0.000 1.003 563 N HN 0.396 nan 8.380 nan 0.000 0.424 564 C N 0.031 119.382 119.300 0.086 0.000 2.435 564 C HA -0.059 4.401 4.460 -0.000 0.000 0.279 564 C C 2.485 177.556 174.990 0.135 0.000 1.321 564 C CA -0.123 58.950 59.018 0.091 0.000 1.752 564 C CB -1.260 26.532 27.740 0.086 0.000 1.959 564 C HN 0.410 nan 8.230 nan 0.000 0.500 565 Y N 2.148 122.458 120.300 0.017 0.000 2.184 565 Y HA -0.087 4.463 4.550 -0.000 0.000 0.290 565 Y C 2.410 178.317 175.900 0.013 0.000 1.129 565 Y CA 1.582 59.691 58.100 0.015 0.000 1.144 565 Y CB -0.507 37.962 38.460 0.014 0.000 0.995 565 Y HN 0.228 nan 8.280 nan 0.000 0.513 566 E N 0.366 120.533 120.200 -0.056 0.000 2.118 566 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 566 E C 2.354 178.892 176.600 -0.103 0.000 0.992 566 E CA 1.181 57.500 56.400 -0.136 0.000 0.804 566 E CB -0.399 29.280 29.700 -0.035 0.000 0.741 566 E HN 0.481 nan 8.360 nan 0.000 0.458 567 R N 0.487 120.965 120.500 -0.037 0.000 2.075 567 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 567 R C 2.214 178.500 176.300 -0.023 0.000 1.126 567 R CA 1.308 57.398 56.100 -0.015 0.000 0.963 567 R CB -0.151 30.158 30.300 0.015 0.000 0.858 567 R HN 0.121 nan 8.270 nan 0.000 0.435 568 A N 1.421 124.223 122.820 -0.031 0.000 1.883 568 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 568 A C 2.019 179.557 177.584 -0.076 0.000 1.186 568 A CA 1.620 53.640 52.037 -0.028 0.000 0.624 568 A CB -0.384 18.622 19.000 0.009 0.000 0.822 568 A HN 0.332 nan 8.150 nan 0.000 0.444 569 K N -0.617 119.673 120.400 -0.184 0.000 2.057 569 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 569 K C 2.022 178.564 176.600 -0.097 0.000 1.049 569 K CA 1.644 57.816 56.287 -0.193 0.000 0.931 569 K CB -0.174 32.132 32.500 -0.324 0.000 0.714 569 K HN 0.625 nan 8.250 nan 0.000 0.440 570 E N 0.725 120.880 120.200 -0.074 0.000 2.077 570 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 570 E C 1.982 178.587 176.600 0.009 0.000 0.989 570 E CA 1.026 57.404 56.400 -0.037 0.000 0.800 570 E CB -0.035 29.648 29.700 -0.028 0.000 0.746 570 E HN 0.241 nan 8.360 nan 0.000 0.452 571 I N 0.861 121.460 120.570 0.049 0.000 2.179 571 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 571 I C 2.145 178.381 176.117 0.198 0.000 1.088 571 I CA 0.632 62.031 61.300 0.164 0.000 1.357 571 I CB -0.187 37.889 38.000 0.127 0.000 1.051 571 I HN 0.178 nan 8.210 nan 0.000 0.409 572 I N 0.668 121.289 120.570 0.085 0.000 2.208 572 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 572 I C 2.642 178.795 176.117 0.059 0.000 1.097 572 I CA 1.753 63.097 61.300 0.074 0.000 1.363 572 I CB -1.079 36.929 38.000 0.013 0.000 1.051 572 I HN 0.290 nan 8.210 nan 0.000 0.413 573 R N 0.492 120.997 120.500 0.008 0.000 2.090 573 R HA -0.159 4.181 4.340 -0.000 0.000 0.228 573 R C 2.255 178.524 176.300 -0.052 0.000 1.110 573 R CA 1.035 57.119 56.100 -0.027 0.000 0.973 573 R CB -0.157 30.113 30.300 -0.049 0.000 0.869 573 R HN 0.250 nan 8.270 nan 0.000 0.440 574 K N -0.083 120.271 120.400 -0.077 0.000 2.148 574 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 574 K C 0.406 176.772 176.600 -0.389 0.000 1.050 574 K CA 1.362 57.500 56.287 -0.247 0.000 0.942 574 K CB 0.122 32.434 32.500 -0.313 0.000 0.724 574 K HN 0.156 nan 8.250 nan 0.000 0.446 575 Y N -0.197 120.096 120.300 -0.012 0.000 2.751 575 Y HA 0.242 4.792 4.550 -0.000 0.000 0.289 575 Y C 1.273 177.174 175.900 0.002 0.000 1.110 575 Y CA -0.674 57.423 58.100 -0.005 0.000 1.251 575 Y CB 0.613 39.071 38.460 -0.003 0.000 1.178 575 Y HN -0.017 nan 8.280 nan 0.000 0.540 576 R N 1.248 121.796 120.500 0.079 0.000 2.091 576 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 576 R C 1.708 178.053 176.300 0.075 0.000 1.136 576 R CA 1.781 57.922 56.100 0.068 0.000 0.959 576 R CB -0.068 30.240 30.300 0.013 0.000 0.856 576 R HN 0.231 nan 8.270 nan 0.000 0.437 577 K N -0.061 120.370 120.400 0.053 0.000 2.009 577 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 577 K C 2.106 178.742 176.600 0.060 0.000 1.049 577 K CA 2.006 58.320 56.287 0.045 0.000 0.929 577 K CB -0.086 32.430 32.500 0.028 0.000 0.714 577 K HN 0.321 nan 8.250 nan 0.000 0.440 578 Q N 0.702 120.555 119.800 0.088 0.000 2.172 578 Q HA -0.151 4.189 4.340 -0.000 0.000 0.200 578 Q C 2.205 178.234 176.000 0.049 0.000 0.964 578 Q CA 0.979 56.827 55.803 0.074 0.000 0.855 578 Q CB -0.640 28.161 28.738 0.105 0.000 0.918 578 Q HN 0.247 nan 8.270 nan 0.000 0.444 579 L N 2.331 123.600 121.223 0.077 0.000 1.990 579 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 579 L C 1.583 178.452 176.870 -0.001 0.000 1.072 579 L CA 2.273 57.147 54.840 0.056 0.000 0.755 579 L CB -0.731 41.409 42.059 0.136 0.000 0.889 579 L HN 0.006 nan 8.230 nan 0.000 0.432 580 D N -0.452 119.988 120.400 0.067 0.000 2.133 580 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 580 D C 1.951 178.235 176.300 -0.027 0.000 0.997 580 D CA 1.358 55.386 54.000 0.047 0.000 0.840 580 D CB -0.373 40.480 40.800 0.089 0.000 0.947 580 D HN 0.401 nan 8.370 nan 0.000 0.452 581 N N 0.399 119.093 118.700 -0.009 0.000 2.058 581 N HA -0.093 4.647 4.740 -0.000 0.000 0.191 581 N C 2.087 177.570 175.510 -0.044 0.000 1.037 581 N CA 0.497 53.537 53.050 -0.017 0.000 0.848 581 N CB -0.461 38.025 38.487 -0.001 0.000 1.021 581 N HN 0.256 nan 8.380 nan 0.000 0.422 582 I N 0.311 120.848 120.570 -0.055 0.000 2.208 582 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 582 I C 2.013 178.063 176.117 -0.111 0.000 1.097 582 I CA 0.747 62.006 61.300 -0.069 0.000 1.363 582 I CB -0.169 37.794 38.000 -0.061 0.000 1.051 582 I HN -0.059 nan 8.210 nan 0.000 0.413 583 V N 0.424 120.215 119.914 -0.204 0.000 2.343 583 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 583 V C 2.424 178.425 176.094 -0.155 0.000 1.051 583 V CA 2.022 64.148 62.300 -0.291 0.000 1.036 583 V CB -0.571 30.839 31.823 -0.688 0.000 0.654 583 V HN 0.463 nan 8.190 nan 0.000 0.451 584 E N 0.188 120.325 120.200 -0.106 0.000 2.033 584 E HA -0.266 4.084 4.350 -0.000 0.000 0.199 584 E C 2.094 178.673 176.600 -0.036 0.000 1.011 584 E CA 2.265 58.637 56.400 -0.047 0.000 0.815 584 E CB -0.229 29.453 29.700 -0.029 0.000 0.755 584 E HN 0.610 nan 8.360 nan 0.000 0.451 585 I N 0.277 120.824 120.570 -0.037 0.000 2.315 585 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 585 I C 2.367 178.469 176.117 -0.025 0.000 1.117 585 I CA 0.300 61.584 61.300 -0.026 0.000 1.404 585 I CB -0.152 37.834 38.000 -0.023 0.000 1.071 585 I HN 0.224 nan 8.210 nan 0.000 0.419 586 L N 0.513 121.714 121.223 -0.037 0.000 2.046 586 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 586 L C 2.269 179.129 176.870 -0.017 0.000 1.077 586 L CA 1.804 56.628 54.840 -0.027 0.000 0.747 586 L CB -0.509 41.526 42.059 -0.041 0.000 0.896 586 L HN 0.162 nan 8.230 nan 0.000 0.432 587 L N -1.205 120.005 121.223 -0.022 0.000 2.201 587 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 587 L C 2.404 179.273 176.870 -0.001 0.000 1.105 587 L CA 1.060 55.897 54.840 -0.005 0.000 0.775 587 L CB -0.225 41.834 42.059 0.000 0.000 0.913 587 L HN 0.382 nan 8.230 nan 0.000 0.440 588 E N 0.033 120.229 120.200 -0.007 0.000 2.030 588 E HA -0.148 4.202 4.350 -0.000 0.000 0.189 588 E C 2.010 178.606 176.600 -0.007 0.000 0.974 588 E CA 0.817 57.213 56.400 -0.007 0.000 0.807 588 E CB 0.264 29.958 29.700 -0.010 0.000 0.771 588 E HN 0.264 nan 8.360 nan 0.000 0.451 589 K N -0.287 120.110 120.400 -0.006 0.000 2.314 589 K HA 0.022 4.342 4.320 -0.000 0.000 0.198 589 K C 0.483 177.084 176.600 0.003 0.000 1.045 589 K CA 0.747 57.032 56.287 -0.003 0.000 0.988 589 K CB 0.369 32.867 32.500 -0.004 0.000 0.783 589 K HN 0.104 nan 8.250 nan 0.000 0.484 590 E N -1.082 119.120 120.200 0.004 0.000 4.562 590 E HA -0.190 4.160 4.350 -0.000 0.000 0.293 590 E C -0.496 176.112 176.600 0.015 0.000 0.724 590 E CA 1.329 57.736 56.400 0.012 0.000 1.636 590 E CB -0.657 29.053 29.700 0.017 0.000 1.797 590 E HN 0.149 nan 8.360 nan 0.000 0.420 591 T N 0.276 114.838 114.554 0.012 0.000 3.335 591 T HA 0.541 4.891 4.350 -0.000 0.000 0.321 591 T C -0.864 173.843 174.700 0.012 0.000 0.960 591 T CA -0.365 61.745 62.100 0.016 0.000 1.034 591 T CB 0.688 69.567 68.868 0.019 0.000 1.040 591 T HN 0.333 nan 8.240 nan 0.000 0.454 592 I N 0.471 121.048 120.570 0.012 0.000 2.693 592 I HA 0.797 4.967 4.170 -0.000 0.000 0.303 592 I C -0.251 175.874 176.117 0.013 0.000 1.025 592 I CA -0.862 60.442 61.300 0.008 0.000 1.086 592 I CB 1.734 39.734 38.000 -0.001 0.000 1.268 592 I HN 0.237 nan 8.210 nan 0.000 0.440 593 E N 3.211 123.417 120.200 0.010 0.000 2.349 593 E HA 0.249 4.599 4.350 -0.000 0.000 0.262 593 E C 0.701 177.302 176.600 0.002 0.000 1.088 593 E CA 0.196 56.603 56.400 0.013 0.000 0.899 593 E CB 1.593 31.299 29.700 0.010 0.000 1.044 593 E HN 0.891 nan 8.360 nan 0.000 0.420 594 G N 1.419 110.217 108.800 -0.002 0.000 2.424 594 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.214 594 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.214 594 G C 0.857 175.739 174.900 -0.030 0.000 1.202 594 G CA 0.373 45.456 45.100 -0.028 0.000 0.793 594 G HN 0.410 nan 8.290 nan 0.000 0.534 595 D N 0.079 120.464 120.400 -0.025 0.000 2.322 595 D HA -0.102 4.538 4.640 -0.000 0.000 0.210 595 D C 2.104 178.394 176.300 -0.018 0.000 0.983 595 D CA 1.101 55.088 54.000 -0.022 0.000 0.902 595 D CB 0.020 40.812 40.800 -0.014 0.000 0.905 595 D HN 0.670 nan 8.370 nan 0.000 0.483 596 E N -0.374 119.817 120.200 -0.015 0.000 2.127 596 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 596 E C 2.102 178.692 176.600 -0.017 0.000 0.964 596 E CA -0.121 56.271 56.400 -0.013 0.000 0.832 596 E CB -0.044 29.651 29.700 -0.009 0.000 0.790 596 E HN 0.151 nan 8.360 nan 0.000 0.465 597 L N 1.547 122.757 121.223 -0.021 0.000 2.013 597 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 597 L C 2.353 179.202 176.870 -0.035 0.000 1.073 597 L CA 1.882 56.705 54.840 -0.028 0.000 0.753 597 L CB -0.322 41.719 42.059 -0.031 0.000 0.890 597 L HN 0.010 nan 8.230 nan 0.000 0.432 598 R N -0.622 119.855 120.500 -0.040 0.000 2.073 598 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 598 R C 2.481 178.764 176.300 -0.028 0.000 1.134 598 R CA 1.612 57.685 56.100 -0.044 0.000 0.952 598 R CB -0.582 29.691 30.300 -0.046 0.000 0.850 598 R HN 0.443 nan 8.270 nan 0.000 0.433 599 R N 1.248 121.737 120.500 -0.020 0.000 2.134 599 R HA -0.223 4.117 4.340 -0.000 0.000 0.248 599 R C 2.139 178.436 176.300 -0.004 0.000 1.143 599 R CA 2.187 58.281 56.100 -0.010 0.000 0.957 599 R CB -0.483 29.812 30.300 -0.008 0.000 0.867 599 R HN 0.285 nan 8.270 nan 0.000 0.441 600 I N 0.561 121.128 120.570 -0.004 0.000 2.928 600 I HA -0.045 4.125 4.170 -0.000 0.000 0.266 600 I C 0.896 177.024 176.117 0.019 0.000 1.234 600 I CA 1.086 62.389 61.300 0.006 0.000 1.483 600 I CB 0.085 38.087 38.000 0.003 0.000 1.097 600 I HN 0.189 nan 8.210 nan 0.000 0.455 601 L N 1.889 123.113 121.223 0.001 0.000 2.777 601 L HA 0.223 4.563 4.340 -0.000 0.000 0.244 601 L C -0.335 176.557 176.870 0.037 0.000 1.235 601 L CA -0.068 54.775 54.840 0.005 0.000 1.062 601 L CB -1.394 40.615 42.059 -0.084 0.000 1.340 601 L HN 0.401 nan 8.230 nan 0.000 0.439 602 S N -1.581 114.144 115.700 0.042 0.000 2.580 602 S HA 0.793 5.263 4.470 -0.000 0.000 0.281 602 S C -0.576 174.043 174.600 0.033 0.000 1.129 602 S CA -0.437 57.792 58.200 0.048 0.000 0.862 602 S CB 2.076 65.297 63.200 0.036 0.000 1.090 602 S HN 0.218 nan 8.310 nan 0.000 0.451 603 E N 0.000 120.218 120.200 0.031 0.000 2.725 603 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 603 E CA 0.000 nan 56.400 nan 0.000 0.976 603 E CB 0.000 nan 29.700 nan 0.000 0.812 603 E HN 0.000 nan 8.360 nan 0.000 0.440