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 3et1_1_A DATA FIRST_RESID 199 DATA SEQUENCE ETADLKSLAK RIYEAYLKNF NMNKVKARVI LSGKASNNPP FVIHDMETLC DATA SEQUENCE MAEKTLVAXX XXXXXQNKEA EVRIFHCCQC TSVETVTELT EFAKAIPGFA DATA SEQUENCE NLDLNDQVTL LKYGVYEAIF AMLSSVMNKD GMLVAYGNGF ITREFLKSLR DATA SEQUENCE KPFCDIMEPK FDFAMKFNAL ELDDSDISLF VAAIICCGDR PGLLNVGHIE DATA SEQUENCE KMQEGIVHVL RLHLQSNHPD DIFLFPKLLQ KMADLRQLVT EHAQLVQIIK DATA SEQUENCE KTESDAALHP LLQEIYRDMY 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 199 E HA 0.000 nan 4.350 nan 0.000 0.291 199 E C 0.000 176.599 176.600 -0.002 0.000 1.382 199 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 199 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 200 T N 1.048 115.594 114.554 -0.012 0.000 2.897 200 T HA -0.149 4.204 4.350 0.005 0.000 0.271 200 T C 1.740 176.441 174.700 0.000 0.000 1.084 200 T CA 1.331 63.422 62.100 -0.015 0.000 1.123 200 T CB -0.132 68.720 68.868 -0.026 0.000 0.865 200 T HN 0.287 nan 8.240 nan 0.000 0.496 201 A N 2.438 125.260 122.820 0.004 0.000 1.897 201 A HA -0.072 4.251 4.320 0.005 0.000 0.215 201 A C 1.865 179.460 177.584 0.019 0.000 1.181 201 A CA 1.589 53.632 52.037 0.011 0.000 0.620 201 A CB -0.467 18.537 19.000 0.008 0.000 0.821 201 A HN 0.632 nan 8.150 nan 0.000 0.443 202 D N -0.106 120.305 120.400 0.019 0.000 2.336 202 D HA 0.039 4.682 4.640 0.005 0.000 0.229 202 D C 1.363 177.685 176.300 0.037 0.000 1.061 202 D CA 0.037 54.053 54.000 0.025 0.000 0.875 202 D CB -0.421 40.392 40.800 0.021 0.000 0.904 202 D HN 0.442 nan 8.370 nan 0.000 0.525 203 L N 0.208 121.457 121.223 0.045 0.000 2.083 203 L HA -0.142 4.201 4.340 0.005 0.000 0.209 203 L C 2.250 179.161 176.870 0.068 0.000 1.083 203 L CA 1.181 56.063 54.840 0.071 0.000 0.752 203 L CB -0.319 41.798 42.059 0.098 0.000 0.899 203 L HN 0.054 nan 8.230 nan 0.000 0.433 204 K N -0.149 120.284 120.400 0.055 0.000 2.152 204 K HA -0.142 4.182 4.320 0.005 0.000 0.206 204 K C 1.815 178.443 176.600 0.046 0.000 1.048 204 K CA 1.775 58.092 56.287 0.050 0.000 0.933 204 K CB -0.160 32.364 32.500 0.040 0.000 0.721 204 K HN 0.371 nan 8.250 nan 0.000 0.447 205 S N -0.096 115.630 115.700 0.044 0.000 2.593 205 S HA 0.091 4.564 4.470 0.005 0.000 0.236 205 S C 1.465 176.093 174.600 0.048 0.000 0.991 205 S CA -0.437 57.791 58.200 0.046 0.000 0.963 205 S CB 0.145 63.369 63.200 0.039 0.000 0.865 205 S HN 0.089 nan 8.310 nan 0.000 0.488 206 L N 2.657 123.908 121.223 0.047 0.000 1.989 206 L HA 0.107 4.450 4.340 0.005 0.000 0.211 206 L C 2.621 179.518 176.870 0.045 0.000 1.071 206 L CA 2.202 57.070 54.840 0.046 0.000 0.749 206 L CB -1.372 40.719 42.059 0.053 0.000 0.890 206 L HN 0.393 nan 8.230 nan 0.000 0.431 207 A N -0.416 122.422 122.820 0.031 0.000 1.859 207 A HA -0.338 3.985 4.320 0.005 0.000 0.217 207 A C 2.487 180.101 177.584 0.050 0.000 1.198 207 A CA 2.402 54.433 52.037 -0.010 0.000 0.629 207 A CB -0.847 18.118 19.000 -0.058 0.000 0.830 207 A HN 0.537 nan 8.150 nan 0.000 0.446 208 K N -0.640 119.810 120.400 0.083 0.000 2.103 208 K HA -0.217 4.106 4.320 0.005 0.000 0.207 208 K C 2.334 179.016 176.600 0.136 0.000 1.048 208 K CA 1.728 58.098 56.287 0.139 0.000 0.930 208 K CB -0.189 32.376 32.500 0.107 0.000 0.716 208 K HN 0.456 nan 8.250 nan 0.000 0.444 209 R N 0.602 121.157 120.500 0.092 0.000 2.073 209 R HA -0.065 4.278 4.340 0.005 0.000 0.234 209 R C 2.313 178.675 176.300 0.103 0.000 1.134 209 R CA 1.635 57.778 56.100 0.072 0.000 0.952 209 R CB -0.226 30.099 30.300 0.041 0.000 0.850 209 R HN 0.231 nan 8.270 nan 0.000 0.433 210 I N 0.021 120.665 120.570 0.123 0.000 2.226 210 I HA -0.306 3.867 4.170 0.005 0.000 0.245 210 I C 2.195 178.541 176.117 0.381 0.000 1.100 210 I CA 1.075 62.491 61.300 0.192 0.000 1.374 210 I CB -0.443 37.656 38.000 0.166 0.000 1.057 210 I HN 0.289 nan 8.210 nan 0.000 0.413 211 Y N 2.544 122.927 120.300 0.139 0.000 2.097 211 Y HA -0.312 4.241 4.550 0.005 0.000 0.282 211 Y C 2.470 178.505 175.900 0.226 0.000 1.152 211 Y CA 2.060 60.245 58.100 0.142 0.000 1.136 211 Y CB -0.670 37.817 38.460 0.044 0.000 0.975 211 Y HN 0.385 nan 8.280 nan 0.000 0.498 212 E N -0.400 119.827 120.200 0.046 0.000 2.418 212 E HA -0.004 4.350 4.350 0.005 0.000 0.197 212 E C 2.113 178.743 176.600 0.051 0.000 1.026 212 E CA 0.717 57.068 56.400 -0.081 0.000 0.862 212 E CB -0.367 29.282 29.700 -0.084 0.000 0.799 212 E HN 0.430 nan 8.360 nan 0.000 0.518 213 A N 1.116 124.040 122.820 0.173 0.000 1.968 213 A HA -0.150 4.173 4.320 0.005 0.000 0.217 213 A C 1.950 179.736 177.584 0.337 0.000 1.169 213 A CA 1.000 53.164 52.037 0.213 0.000 0.638 213 A CB -0.707 18.410 19.000 0.195 0.000 0.812 213 A HN 0.432 nan 8.150 nan 0.000 0.446 214 Y N -0.057 120.440 120.300 0.329 0.000 2.163 214 Y HA -0.128 4.424 4.550 0.004 0.000 0.288 214 Y C 1.887 177.886 175.900 0.165 0.000 1.136 214 Y CA 1.587 59.850 58.100 0.273 0.000 1.147 214 Y CB -0.138 38.518 38.460 0.327 0.000 0.987 214 Y HN 0.202 nan 8.280 nan 0.000 0.509 215 L N 1.068 122.417 121.223 0.210 0.000 2.056 215 L HA -0.178 4.165 4.340 0.005 0.000 0.207 215 L C 2.462 179.310 176.870 -0.038 0.000 1.078 215 L CA 1.954 56.823 54.840 0.049 0.000 0.749 215 L CB -1.199 40.808 42.059 -0.086 0.000 0.901 215 L HN 0.238 nan 8.230 nan 0.000 0.433 216 K N -0.697 119.674 120.400 -0.048 0.000 2.057 216 K HA -0.157 4.166 4.320 0.005 0.000 0.207 216 K C 1.603 178.112 176.600 -0.152 0.000 1.049 216 K CA 1.547 57.786 56.287 -0.080 0.000 0.931 216 K CB 0.031 32.496 32.500 -0.059 0.000 0.714 216 K HN 0.298 nan 8.250 nan 0.000 0.440 217 N N -0.591 117.951 118.700 -0.263 0.000 2.325 217 N HA 0.046 4.789 4.740 0.005 0.000 0.182 217 N C -0.692 174.375 175.510 -0.738 0.000 1.088 217 N CA 0.381 53.130 53.050 -0.502 0.000 0.879 217 N CB 0.490 38.617 38.487 -0.600 0.000 0.983 217 N HN 0.044 nan 8.380 nan 0.000 0.471 218 F N 1.212 121.007 119.950 -0.258 0.000 2.382 218 F HA 0.240 4.769 4.527 0.004 0.000 0.361 218 F C 1.463 177.147 175.800 -0.194 0.000 1.109 218 F CA -1.115 56.706 58.000 -0.300 0.000 1.031 218 F CB 0.878 39.541 39.000 -0.562 0.000 1.234 218 F HN -0.010 nan 8.300 nan 0.000 0.445 219 N N 2.212 120.932 118.700 0.032 0.000 2.060 219 N HA -0.247 4.496 4.740 0.005 0.000 0.195 219 N C 0.680 176.219 175.510 0.048 0.000 1.028 219 N CA 0.992 54.050 53.050 0.013 0.000 0.861 219 N CB 0.021 38.505 38.487 -0.003 0.000 1.029 219 N HN 0.468 nan 8.380 nan 0.000 0.428 220 M N 1.465 121.112 119.600 0.078 0.000 2.268 220 M HA 0.305 4.788 4.480 0.005 0.000 0.344 220 M C -1.359 174.975 176.300 0.057 0.000 1.106 220 M CA -0.917 54.433 55.300 0.083 0.000 1.010 220 M CB 1.417 34.080 32.600 0.105 0.000 1.649 220 M HN 0.399 nan 8.290 nan 0.000 0.443 221 N N 2.559 121.316 118.700 0.094 0.000 2.761 221 N HA 0.417 5.161 4.740 0.005 0.000 0.283 221 N C -0.205 175.397 175.510 0.155 0.000 1.377 221 N CA -0.881 52.256 53.050 0.146 0.000 0.791 221 N CB 0.724 39.348 38.487 0.227 0.000 1.540 221 N HN 0.659 nan 8.380 nan 0.000 0.539 222 K N -0.685 119.829 120.400 0.191 0.000 2.097 222 K HA -0.031 4.292 4.320 0.005 0.000 0.205 222 K C 1.283 177.959 176.600 0.127 0.000 1.050 222 K CA 1.026 57.402 56.287 0.150 0.000 0.938 222 K CB -0.186 32.401 32.500 0.145 0.000 0.718 222 K HN 0.347 nan 8.250 nan 0.000 0.442 223 V N 1.342 121.338 119.914 0.137 0.000 2.548 223 V HA -0.178 3.945 4.120 0.005 0.000 0.249 223 V C 1.842 177.995 176.094 0.098 0.000 1.055 223 V CA 1.620 63.987 62.300 0.112 0.000 1.065 223 V CB -0.196 31.700 31.823 0.121 0.000 0.681 223 V HN 0.308 nan 8.190 nan 0.000 0.462 224 K N -0.035 120.428 120.400 0.106 0.000 2.031 224 K HA 0.011 4.334 4.320 0.005 0.000 0.205 224 K C 2.255 178.912 176.600 0.094 0.000 1.049 224 K CA 1.281 57.624 56.287 0.093 0.000 0.939 224 K CB -0.378 32.179 32.500 0.094 0.000 0.717 224 K HN 0.511 nan 8.250 nan 0.000 0.438 225 A N 1.506 124.388 122.820 0.104 0.000 1.933 225 A HA -0.157 4.167 4.320 0.005 0.000 0.218 225 A C 2.088 179.734 177.584 0.103 0.000 1.175 225 A CA 1.369 53.472 52.037 0.110 0.000 0.628 225 A CB -0.273 18.797 19.000 0.116 0.000 0.814 225 A HN 0.077 nan 8.150 nan 0.000 0.444 226 R N -0.419 120.137 120.500 0.092 0.000 2.092 226 R HA -0.066 4.277 4.340 0.005 0.000 0.231 226 R C 2.242 178.580 176.300 0.062 0.000 1.119 226 R CA 1.378 57.525 56.100 0.078 0.000 0.970 226 R CB -1.176 29.167 30.300 0.071 0.000 0.864 226 R HN 0.572 nan 8.270 nan 0.000 0.440 227 V N -0.801 119.149 119.914 0.061 0.000 2.379 227 V HA -0.115 4.008 4.120 0.005 0.000 0.245 227 V C 1.894 178.015 176.094 0.044 0.000 1.044 227 V CA 1.519 63.847 62.300 0.047 0.000 1.036 227 V CB -0.377 31.474 31.823 0.046 0.000 0.664 227 V HN 0.212 nan 8.190 nan 0.000 0.453 228 I N 0.155 120.760 120.570 0.059 0.000 2.163 228 I HA -0.240 3.934 4.170 0.005 0.000 0.243 228 I C 2.559 178.701 176.117 0.041 0.000 1.085 228 I CA 2.174 63.509 61.300 0.059 0.000 1.347 228 I CB -0.330 37.722 38.000 0.088 0.000 1.044 228 I HN 0.299 nan 8.210 nan 0.000 0.408 229 L N 0.248 121.506 121.223 0.057 0.000 2.456 229 L HA -0.108 4.235 4.340 0.005 0.000 0.224 229 L C 2.173 179.038 176.870 -0.008 0.000 1.148 229 L CA 1.036 55.896 54.840 0.033 0.000 0.825 229 L CB -0.373 41.744 42.059 0.097 0.000 0.937 229 L HN 0.355 nan 8.230 nan 0.000 0.450 230 S N -1.058 114.646 115.700 0.006 0.000 2.554 230 S HA 0.147 4.620 4.470 0.005 0.000 0.226 230 S C 1.280 175.873 174.600 -0.012 0.000 0.980 230 S CA 0.148 58.346 58.200 -0.004 0.000 0.939 230 S CB 0.219 63.425 63.200 0.011 0.000 0.832 230 S HN 0.357 nan 8.310 nan 0.000 0.486 231 G N 2.158 110.949 108.800 -0.015 0.000 2.216 231 G HA2 -0.285 3.678 3.960 0.005 0.000 0.263 231 G HA3 -0.285 3.678 3.960 0.005 0.000 0.263 231 G C 0.360 175.257 174.900 -0.005 0.000 0.837 231 G CA 0.901 45.993 45.100 -0.013 0.000 1.227 231 G HN 0.589 nan 8.290 nan 0.000 0.407 232 K N 0.203 120.606 120.400 0.005 0.000 2.474 232 K HA 0.436 4.759 4.320 0.005 0.000 0.204 232 K C 2.360 178.967 176.600 0.011 0.000 1.220 232 K CA 0.525 56.816 56.287 0.006 0.000 0.966 232 K CB 0.289 32.794 32.500 0.009 0.000 1.049 232 K HN 0.472 nan 8.250 nan 0.000 0.554 233 A N 0.409 123.239 122.820 0.017 0.000 2.218 233 A HA 0.134 4.457 4.320 0.005 0.000 0.209 233 A C 0.561 178.156 177.584 0.018 0.000 1.168 233 A CA 0.336 52.385 52.037 0.020 0.000 0.804 233 A CB 0.199 19.215 19.000 0.026 0.000 0.834 233 A HN 0.119 nan 8.150 nan 0.000 0.482 234 S N -1.556 114.153 115.700 0.016 0.000 2.540 234 S HA 0.413 4.886 4.470 0.005 0.000 0.275 234 S C -0.114 174.492 174.600 0.010 0.000 1.123 234 S CA -0.663 57.547 58.200 0.016 0.000 0.907 234 S CB 1.164 64.378 63.200 0.024 0.000 1.081 234 S HN 0.210 nan 8.310 nan 0.000 0.476 235 N N 2.129 120.835 118.700 0.011 0.000 2.412 235 N HA 0.150 4.893 4.740 0.005 0.000 0.184 235 N C -0.338 175.177 175.510 0.009 0.000 1.101 235 N CA 0.324 53.378 53.050 0.007 0.000 0.881 235 N CB -0.023 38.468 38.487 0.008 0.000 0.969 235 N HN 0.509 nan 8.380 nan 0.000 0.459 236 N N 0.964 119.675 118.700 0.017 0.000 2.696 236 N HA 0.281 5.025 4.740 0.005 0.000 0.246 236 N C -2.743 172.786 175.510 0.032 0.000 1.057 236 N CA -1.698 51.368 53.050 0.027 0.000 0.867 236 N CB 0.838 39.347 38.487 0.036 0.000 1.141 236 N HN -0.074 nan 8.380 nan 0.000 0.517 237 P HA 0.339 nan 4.420 nan 0.000 0.273 237 P C -2.570 174.760 177.300 0.050 0.000 1.250 237 P CA -0.892 62.213 63.100 0.008 0.000 0.793 237 P CB -0.320 31.358 31.700 -0.036 0.000 1.011 238 P HA 0.080 nan 4.420 nan 0.000 0.269 238 P C -0.434 176.966 177.300 0.168 0.000 1.209 238 P CA -0.128 63.058 63.100 0.144 0.000 0.776 238 P CB 0.116 31.926 31.700 0.184 0.000 0.876 239 F N 3.303 123.306 119.950 0.088 0.000 2.578 239 F HA 0.084 4.614 4.527 0.005 0.000 0.376 239 F C -0.185 175.697 175.800 0.137 0.000 1.085 239 F CA 0.162 58.216 58.000 0.089 0.000 1.260 239 F CB 0.355 39.397 39.000 0.071 0.000 1.095 239 F HN -0.025 nan 8.300 nan 0.000 0.573 240 V N 8.660 128.221 119.914 -0.589 0.000 2.364 240 V HA 0.216 4.339 4.120 0.005 0.000 0.272 240 V C 0.232 176.120 176.094 -0.344 0.000 1.036 240 V CA -0.577 61.584 62.300 -0.232 0.000 0.880 240 V CB 0.938 32.688 31.823 -0.122 0.000 0.991 240 V HN 0.540 nan 8.190 nan 0.000 0.460 241 I N 6.279 126.852 120.570 0.005 0.000 2.291 241 I HA 0.315 4.488 4.170 0.005 0.000 0.290 241 I C 0.800 176.849 176.117 -0.114 0.000 1.050 241 I CA -0.059 61.229 61.300 -0.020 0.000 1.245 241 I CB 0.352 38.438 38.000 0.142 0.000 1.405 241 I HN 0.926 nan 8.210 nan 0.000 0.478 242 H N 2.035 120.887 119.070 -0.363 0.000 3.398 242 H HA 0.366 4.925 4.556 0.005 0.000 0.260 242 H C -0.633 174.321 175.328 -0.624 0.000 1.189 242 H CA -0.558 55.295 56.048 -0.324 0.000 1.145 242 H CB 0.355 30.032 29.762 -0.141 0.000 1.599 242 H HN 0.523 nan 8.280 nan 0.000 0.615 243 D N -1.449 118.102 120.400 -1.415 0.000 2.692 243 D HA 0.080 4.723 4.640 0.005 0.000 0.303 243 D C 0.777 176.506 176.300 -0.951 0.000 1.278 243 D CA -0.934 52.392 54.000 -1.122 0.000 0.852 243 D CB 0.585 41.061 40.800 -0.540 0.000 1.375 243 D HN -0.042 nan 8.370 nan 0.000 0.453 244 M N 0.143 119.566 119.600 -0.295 0.000 2.213 244 M HA -0.025 4.458 4.480 0.005 0.000 0.263 244 M C 1.706 177.950 176.300 -0.092 0.000 1.062 244 M CA 1.849 57.133 55.300 -0.027 0.000 1.105 244 M CB -0.548 32.106 32.600 0.089 0.000 1.385 244 M HN 0.677 nan 8.290 nan 0.000 0.417 245 E N -1.270 118.842 120.200 -0.146 0.000 2.047 245 E HA -0.186 4.167 4.350 0.005 0.000 0.191 245 E C 1.689 178.249 176.600 -0.067 0.000 0.987 245 E CA 1.831 58.180 56.400 -0.086 0.000 0.799 245 E CB -0.090 29.564 29.700 -0.075 0.000 0.752 245 E HN 0.652 nan 8.360 nan 0.000 0.449 246 T N -0.157 114.297 114.554 -0.167 0.000 2.867 246 T HA -0.167 4.187 4.350 0.005 0.000 0.268 246 T C 1.923 176.697 174.700 0.122 0.000 1.057 246 T CA 0.995 63.103 62.100 0.014 0.000 1.136 246 T CB -0.322 68.410 68.868 -0.226 0.000 0.874 246 T HN 0.153 nan 8.240 nan 0.000 0.466 247 L N 1.339 122.536 121.223 -0.044 0.000 1.970 247 L HA 0.006 4.350 4.340 0.005 0.000 0.212 247 L C 2.682 179.583 176.870 0.052 0.000 1.071 247 L CA 1.402 56.277 54.840 0.058 0.000 0.751 247 L CB -1.302 40.828 42.059 0.118 0.000 0.889 247 L HN 0.412 nan 8.230 nan 0.000 0.432 248 C N -0.369 118.948 119.300 0.027 0.000 2.401 248 C HA -0.227 4.236 4.460 0.005 0.000 0.276 248 C C 2.796 177.781 174.990 -0.008 0.000 1.233 248 C CA 1.361 60.388 59.018 0.014 0.000 1.753 248 C CB -0.886 26.859 27.740 0.009 0.000 2.029 248 C HN 0.629 nan 8.230 nan 0.000 0.478 249 M N 0.802 120.402 119.600 0.001 0.000 2.073 249 M HA -0.233 4.250 4.480 0.005 0.000 0.258 249 M C 2.538 178.723 176.300 -0.192 0.000 1.070 249 M CA 2.395 57.663 55.300 -0.054 0.000 1.103 249 M CB -0.666 31.964 32.600 0.050 0.000 1.321 249 M HN 0.485 nan 8.290 nan 0.000 0.405 250 A N 0.249 122.935 122.820 -0.223 0.000 1.898 250 A HA -0.173 4.151 4.320 0.005 0.000 0.216 250 A C 1.805 179.312 177.584 -0.129 0.000 1.181 250 A CA 1.755 53.615 52.037 -0.294 0.000 0.620 250 A CB -0.789 18.117 19.000 -0.158 0.000 0.819 250 A HN 0.587 nan 8.150 nan 0.000 0.442 251 E N 0.275 120.443 120.200 -0.052 0.000 2.273 251 E HA -0.204 4.149 4.350 0.005 0.000 0.198 251 E C 1.612 178.194 176.600 -0.030 0.000 1.002 251 E CA 1.090 57.479 56.400 -0.018 0.000 0.828 251 E CB -0.097 29.607 29.700 0.007 0.000 0.747 251 E HN 0.437 nan 8.360 nan 0.000 0.491 252 K N 0.175 120.542 120.400 -0.056 0.000 2.211 252 K HA -0.093 4.231 4.320 0.005 0.000 0.204 252 K C 1.973 178.547 176.600 -0.044 0.000 1.047 252 K CA 1.224 57.482 56.287 -0.048 0.000 0.935 252 K CB -0.561 31.903 32.500 -0.060 0.000 0.728 252 K HN 0.202 nan 8.250 nan 0.000 0.452 253 T N 2.026 116.545 114.554 -0.059 0.000 3.051 253 T HA -0.037 4.316 4.350 0.005 0.000 0.269 253 T C 1.313 176.008 174.700 -0.008 0.000 1.127 253 T CA 0.270 62.348 62.100 -0.037 0.000 1.107 253 T CB -0.201 68.639 68.868 -0.046 0.000 0.898 253 T HN 0.239 nan 8.240 nan 0.000 0.517 254 L N -0.421 120.800 121.223 -0.004 0.000 7.382 254 L HA -0.328 4.015 4.340 0.005 0.000 0.055 254 L C 1.517 178.406 176.870 0.033 0.000 1.434 254 L CA 0.910 55.758 54.840 0.014 0.000 1.563 254 L CB -1.020 41.046 42.059 0.013 0.000 2.813 254 L HN 0.052 nan 8.230 nan 0.000 1.135 255 V N 0.459 120.399 119.914 0.043 0.000 2.809 255 V HA -0.020 4.103 4.120 0.005 0.000 0.256 255 V C 1.444 177.573 176.094 0.059 0.000 1.080 255 V CA 1.391 63.728 62.300 0.062 0.000 1.102 255 V CB -0.775 31.087 31.823 0.065 0.000 0.705 255 V HN 0.663 nan 8.190 nan 0.000 0.475 265 N N -0.035 118.625 118.700 -0.067 0.000 2.411 265 N HA -0.143 4.600 4.740 0.005 0.000 0.286 265 N C -1.469 174.020 175.510 -0.035 0.000 1.382 265 N CA 1.541 54.568 53.050 -0.039 0.000 0.630 265 N CB -0.356 38.115 38.487 -0.027 0.000 0.904 265 N HN 0.609 nan 8.380 nan 0.000 0.516 266 K N 1.671 122.049 120.400 -0.036 0.000 3.224 266 K HA 0.308 4.631 4.320 0.005 0.000 0.302 266 K C -0.116 176.458 176.600 -0.043 0.000 0.977 266 K CA -0.742 55.521 56.287 -0.039 0.000 1.343 266 K CB 0.238 32.711 32.500 -0.046 0.000 3.431 266 K HN 0.438 nan 8.250 nan 0.000 1.096 267 E N 0.158 120.318 120.200 -0.066 0.000 2.283 267 E HA 0.273 4.626 4.350 0.005 0.000 0.267 267 E C 0.591 177.132 176.600 -0.098 0.000 1.045 267 E CA -0.044 56.306 56.400 -0.082 0.000 0.884 267 E CB 1.567 31.200 29.700 -0.112 0.000 1.106 267 E HN 0.521 nan 8.360 nan 0.000 0.408 268 A N 3.862 126.633 122.820 -0.082 0.000 1.883 268 A HA -0.248 4.075 4.320 0.005 0.000 0.217 268 A C 1.706 179.217 177.584 -0.122 0.000 1.186 268 A CA 1.879 53.884 52.037 -0.054 0.000 0.624 268 A CB -0.650 18.348 19.000 -0.004 0.000 0.822 268 A HN 0.807 nan 8.150 nan 0.000 0.444 269 E N 0.180 120.215 120.200 -0.276 0.000 2.058 269 E HA -0.151 4.202 4.350 0.005 0.000 0.194 269 E C 2.092 178.416 176.600 -0.461 0.000 0.997 269 E CA 1.526 57.623 56.400 -0.504 0.000 0.801 269 E CB -1.161 27.918 29.700 -1.034 0.000 0.746 269 E HN 0.396 nan 8.360 nan 0.000 0.450 270 V N 1.930 121.582 119.914 -0.435 0.000 2.490 270 V HA -0.217 3.906 4.120 0.005 0.000 0.250 270 V C 2.496 178.634 176.094 0.074 0.000 1.061 270 V CA 1.751 63.950 62.300 -0.169 0.000 1.064 270 V CB -0.599 31.140 31.823 -0.140 0.000 0.670 270 V HN 0.203 nan 8.190 nan 0.000 0.461 271 R N -0.242 120.271 120.500 0.023 0.000 2.073 271 R HA -0.008 4.335 4.340 0.005 0.000 0.229 271 R C 2.277 178.668 176.300 0.152 0.000 1.120 271 R CA 1.462 57.618 56.100 0.092 0.000 0.967 271 R CB -0.377 29.951 30.300 0.046 0.000 0.862 271 R HN 0.429 nan 8.270 nan 0.000 0.436 272 I N 0.181 120.816 120.570 0.109 0.000 2.252 272 I HA -0.274 3.899 4.170 0.005 0.000 0.245 272 I C 2.254 178.473 176.117 0.170 0.000 1.102 272 I CA 1.181 62.553 61.300 0.119 0.000 1.385 272 I CB -0.283 37.764 38.000 0.078 0.000 1.064 272 I HN 0.045 nan 8.210 nan 0.000 0.414 273 F N 1.446 121.448 119.950 0.086 0.000 2.069 273 F HA -0.334 4.197 4.527 0.006 0.000 0.298 273 F C 2.852 178.746 175.800 0.156 0.000 1.113 273 F CA 2.237 60.336 58.000 0.166 0.000 1.214 273 F CB -0.564 38.590 39.000 0.257 0.000 0.978 273 F HN 0.155 nan 8.300 nan 0.000 0.474 274 H N -0.451 118.789 119.070 0.283 0.000 2.353 274 H HA -0.199 4.361 4.556 0.005 0.000 0.300 274 H C 2.208 177.573 175.328 0.062 0.000 1.090 274 H CA 2.090 58.244 56.048 0.177 0.000 1.327 274 H CB -0.720 29.149 29.762 0.179 0.000 1.383 274 H HN 0.416 nan 8.280 nan 0.000 0.508 275 C N 0.413 119.692 119.300 -0.036 0.000 2.422 275 C HA -0.117 4.346 4.460 0.005 0.000 0.279 275 C C 3.311 178.213 174.990 -0.147 0.000 1.305 275 C CA 0.693 59.644 59.018 -0.110 0.000 1.757 275 C CB -1.240 26.516 27.740 0.027 0.000 1.962 275 C HN 0.701 nan 8.230 nan 0.000 0.499 276 C N 0.412 119.637 119.300 -0.125 0.000 2.429 276 C HA -0.147 4.316 4.460 0.005 0.000 0.277 276 C C 2.752 177.652 174.990 -0.149 0.000 1.262 276 C CA 0.949 59.890 59.018 -0.127 0.000 1.733 276 C CB -1.492 26.172 27.740 -0.127 0.000 2.010 276 C HN 0.643 nan 8.230 nan 0.000 0.483 277 Q N -0.439 119.235 119.800 -0.210 0.000 2.135 277 Q HA -0.230 4.113 4.340 0.005 0.000 0.204 277 Q C 2.333 178.240 176.000 -0.155 0.000 0.981 277 Q CA 1.881 57.595 55.803 -0.149 0.000 0.856 277 Q CB -0.463 28.208 28.738 -0.112 0.000 0.902 277 Q HN 0.738 nan 8.270 nan 0.000 0.425 278 C N 0.308 119.483 119.300 -0.208 0.000 2.436 278 C HA -0.132 4.332 4.460 0.005 0.000 0.277 278 C C 2.841 177.762 174.990 -0.115 0.000 1.241 278 C CA 1.321 60.242 59.018 -0.163 0.000 1.721 278 C CB -1.117 26.524 27.740 -0.165 0.000 2.043 278 C HN 0.574 nan 8.230 nan 0.000 0.472 279 T N 0.874 115.363 114.554 -0.108 0.000 2.746 279 T HA -0.142 4.211 4.350 0.005 0.000 0.267 279 T C 1.989 176.635 174.700 -0.090 0.000 1.039 279 T CA 1.871 63.921 62.100 -0.084 0.000 1.142 279 T CB -0.340 68.472 68.868 -0.093 0.000 0.866 279 T HN 0.556 nan 8.240 nan 0.000 0.444 280 S N 0.913 116.554 115.700 -0.098 0.000 2.359 280 S HA -0.100 4.373 4.470 0.005 0.000 0.224 280 S C 2.318 176.816 174.600 -0.171 0.000 1.035 280 S CA 0.872 59.001 58.200 -0.118 0.000 1.018 280 S CB -0.645 62.547 63.200 -0.014 0.000 0.876 280 S HN 0.253 nan 8.310 nan 0.000 0.448 281 V N 1.679 121.482 119.914 -0.185 0.000 2.287 281 V HA -0.217 3.907 4.120 0.005 0.000 0.248 281 V C 2.511 178.504 176.094 -0.169 0.000 1.053 281 V CA 1.991 64.139 62.300 -0.254 0.000 1.027 281 V CB -0.550 31.001 31.823 -0.454 0.000 0.646 281 V HN 0.524 nan 8.190 nan 0.000 0.447 282 E N -0.583 119.549 120.200 -0.113 0.000 2.118 282 E HA -0.218 4.135 4.350 0.005 0.000 0.195 282 E C 2.170 178.744 176.600 -0.043 0.000 0.992 282 E CA 1.865 58.233 56.400 -0.053 0.000 0.804 282 E CB -0.037 29.667 29.700 0.006 0.000 0.741 282 E HN 0.676 nan 8.360 nan 0.000 0.458 283 T N 0.030 114.546 114.554 -0.064 0.000 2.851 283 T HA -0.076 4.278 4.350 0.005 0.000 0.262 283 T C 1.977 176.638 174.700 -0.064 0.000 1.043 283 T CA 0.950 63.029 62.100 -0.036 0.000 1.140 283 T CB -0.175 68.627 68.868 -0.110 0.000 0.872 283 T HN 0.001 nan 8.240 nan 0.000 0.446 284 V N 2.095 121.909 119.914 -0.168 0.000 2.282 284 V HA -0.251 3.872 4.120 0.005 0.000 0.249 284 V C 2.813 178.849 176.094 -0.098 0.000 1.057 284 V CA 2.260 64.453 62.300 -0.179 0.000 1.032 284 V CB -1.364 30.325 31.823 -0.223 0.000 0.645 284 V HN 0.541 nan 8.190 nan 0.000 0.447 285 T N -0.436 114.065 114.554 -0.090 0.000 2.635 285 T HA -0.265 4.089 4.350 0.005 0.000 0.267 285 T C 1.802 176.457 174.700 -0.075 0.000 1.040 285 T CA 2.001 64.059 62.100 -0.070 0.000 1.156 285 T CB -0.331 68.498 68.868 -0.066 0.000 0.863 285 T HN 0.617 nan 8.240 nan 0.000 0.430 286 E N 0.647 120.800 120.200 -0.078 0.000 2.058 286 E HA -0.088 4.265 4.350 0.005 0.000 0.194 286 E C 2.289 178.781 176.600 -0.181 0.000 0.997 286 E CA 0.944 57.233 56.400 -0.185 0.000 0.801 286 E CB -0.364 29.230 29.700 -0.177 0.000 0.746 286 E HN 0.384 nan 8.360 nan 0.000 0.450 287 L N 0.774 122.033 121.223 0.061 0.000 2.079 287 L HA -0.224 4.119 4.340 0.005 0.000 0.210 287 L C 2.575 179.477 176.870 0.053 0.000 1.081 287 L CA 1.304 56.248 54.840 0.173 0.000 0.752 287 L CB -0.597 41.532 42.059 0.116 0.000 0.896 287 L HN 0.202 nan 8.230 nan 0.000 0.433 288 T N -0.985 113.554 114.554 -0.025 0.000 2.652 288 T HA -0.185 4.168 4.350 0.005 0.000 0.267 288 T C 1.759 176.410 174.700 -0.082 0.000 1.039 288 T CA 1.432 63.502 62.100 -0.050 0.000 1.153 288 T CB -0.187 68.662 68.868 -0.032 0.000 0.863 288 T HN 0.301 nan 8.240 nan 0.000 0.428 289 E N 0.894 121.044 120.200 -0.082 0.000 2.058 289 E HA -0.098 4.255 4.350 0.005 0.000 0.194 289 E C 1.878 178.410 176.600 -0.112 0.000 0.997 289 E CA 0.877 57.217 56.400 -0.099 0.000 0.801 289 E CB -0.785 28.843 29.700 -0.120 0.000 0.746 289 E HN 0.531 nan 8.360 nan 0.000 0.450 290 F N 1.706 121.497 119.950 -0.263 0.000 2.091 290 F HA -0.251 4.278 4.527 0.004 0.000 0.299 290 F C 2.237 177.909 175.800 -0.213 0.000 1.103 290 F CA 1.797 59.662 58.000 -0.225 0.000 1.228 290 F CB -0.461 38.438 39.000 -0.169 0.000 0.984 290 F HN 0.010 nan 8.300 nan 0.000 0.477 291 A N 0.268 122.818 122.820 -0.450 0.000 1.898 291 A HA -0.177 4.146 4.320 0.005 0.000 0.216 291 A C 2.226 179.298 177.584 -0.853 0.000 1.181 291 A CA 1.605 53.091 52.037 -0.919 0.000 0.620 291 A CB -0.698 17.537 19.000 -1.275 0.000 0.819 291 A HN 0.466 nan 8.150 nan 0.000 0.442 292 K N -0.194 119.944 120.400 -0.438 0.000 2.218 292 K HA -0.143 4.180 4.320 0.005 0.000 0.205 292 K C 1.917 178.449 176.600 -0.114 0.000 1.046 292 K CA 1.158 57.383 56.287 -0.103 0.000 0.933 292 K CB -0.295 32.185 32.500 -0.034 0.000 0.728 292 K HN 0.473 nan 8.250 nan 0.000 0.454 293 A N 1.057 123.733 122.820 -0.241 0.000 2.169 293 A HA 0.077 4.401 4.320 0.005 0.000 0.212 293 A C 0.942 178.400 177.584 -0.209 0.000 1.153 293 A CA 0.024 51.943 52.037 -0.198 0.000 0.756 293 A CB -0.150 18.727 19.000 -0.205 0.000 0.813 293 A HN 0.113 nan 8.150 nan 0.000 0.471 294 I N 1.704 122.103 120.570 -0.285 0.000 2.452 294 I HA 0.135 4.308 4.170 0.005 0.000 0.287 294 I C -2.332 173.777 176.117 -0.014 0.000 1.079 294 I CA -1.949 59.244 61.300 -0.179 0.000 1.387 294 I CB 0.774 38.646 38.000 -0.215 0.000 1.404 294 I HN -0.003 nan 8.210 nan 0.000 0.522 295 P HA -0.044 nan 4.420 nan 0.000 0.258 295 P C 0.875 178.212 177.300 0.061 0.000 1.172 295 P CA 0.897 64.013 63.100 0.028 0.000 0.762 295 P CB 0.398 32.111 31.700 0.021 0.000 0.764 296 G N 2.572 111.413 108.800 0.067 0.000 2.175 296 G HA2 -0.363 3.600 3.960 0.005 0.000 0.244 296 G HA3 -0.363 3.600 3.960 0.005 0.000 0.244 296 G C 0.717 175.666 174.900 0.083 0.000 0.982 296 G CA 0.137 45.278 45.100 0.067 0.000 0.641 296 G HN 0.500 nan 8.290 nan 0.000 0.527 297 F N 1.838 121.774 119.950 -0.024 0.000 2.128 297 F HA 0.339 4.870 4.527 0.006 0.000 0.295 297 F C 2.652 178.437 175.800 -0.025 0.000 1.100 297 F CA 2.380 60.363 58.000 -0.028 0.000 1.260 297 F CB -0.251 38.716 39.000 -0.055 0.000 1.009 297 F HN 0.267 nan 8.300 nan 0.000 0.476 298 A N -0.072 122.851 122.820 0.171 0.000 2.067 298 A HA -0.165 4.158 4.320 0.005 0.000 0.219 298 A C 1.731 179.299 177.584 -0.026 0.000 1.158 298 A CA 1.547 53.624 52.037 0.067 0.000 0.661 298 A CB -1.121 17.933 19.000 0.090 0.000 0.801 298 A HN 0.603 nan 8.150 nan 0.000 0.452 299 N N -0.414 118.273 118.700 -0.021 0.000 2.515 299 N HA 0.131 4.874 4.740 0.005 0.000 0.191 299 N C -0.295 175.168 175.510 -0.079 0.000 1.182 299 N CA -0.181 52.850 53.050 -0.031 0.000 0.879 299 N CB -0.030 38.461 38.487 0.005 0.000 0.984 299 N HN 0.428 nan 8.380 nan 0.000 0.453 300 L N 0.242 121.371 121.223 -0.157 0.000 2.399 300 L HA 0.169 4.512 4.340 0.005 0.000 0.265 300 L C 0.696 177.449 176.870 -0.195 0.000 1.089 300 L CA -0.785 53.927 54.840 -0.215 0.000 0.802 300 L CB 0.831 42.672 42.059 -0.364 0.000 1.180 300 L HN 0.087 nan 8.230 nan 0.000 0.454 301 D N 1.481 121.773 120.400 -0.180 0.000 2.531 301 D HA -0.058 4.585 4.640 0.005 0.000 0.239 301 D C 1.100 177.316 176.300 -0.141 0.000 1.144 301 D CA 0.224 54.140 54.000 -0.141 0.000 0.869 301 D CB 1.064 41.787 40.800 -0.128 0.000 1.160 301 D HN 0.469 nan 8.370 nan 0.000 0.484 302 L N 4.218 125.380 121.223 -0.101 0.000 2.189 302 L HA -0.229 4.114 4.340 0.005 0.000 0.214 302 L C 1.870 178.701 176.870 -0.066 0.000 1.097 302 L CA 0.826 55.617 54.840 -0.080 0.000 0.764 302 L CB -0.270 41.761 42.059 -0.046 0.000 0.900 302 L HN 0.453 nan 8.230 nan 0.000 0.436 303 N N -0.425 118.238 118.700 -0.061 0.000 2.459 303 N HA -0.133 4.611 4.740 0.005 0.000 0.181 303 N C 1.242 176.722 175.510 -0.050 0.000 1.046 303 N CA 0.844 53.869 53.050 -0.042 0.000 0.904 303 N CB -0.036 38.431 38.487 -0.035 0.000 0.964 303 N HN 0.294 nan 8.380 nan 0.000 0.444 304 D N 0.140 120.484 120.400 -0.093 0.000 2.216 304 D HA 0.018 4.661 4.640 0.005 0.000 0.208 304 D C 1.731 177.940 176.300 -0.152 0.000 0.960 304 D CA 0.486 54.419 54.000 -0.111 0.000 0.861 304 D CB -0.027 40.686 40.800 -0.146 0.000 0.985 304 D HN 0.283 nan 8.370 nan 0.000 0.493 305 Q N 0.437 120.092 119.800 -0.241 0.000 2.181 305 Q HA -0.124 4.219 4.340 0.005 0.000 0.205 305 Q C 2.317 178.345 176.000 0.046 0.000 0.980 305 Q CA 1.424 57.054 55.803 -0.287 0.000 0.862 305 Q CB -0.028 28.556 28.738 -0.256 0.000 0.905 305 Q HN 0.344 nan 8.270 nan 0.000 0.429 306 V N -1.693 118.235 119.914 0.024 0.000 2.535 306 V HA -0.129 3.995 4.120 0.005 0.000 0.246 306 V C 2.389 178.532 176.094 0.082 0.000 1.045 306 V CA 1.870 64.206 62.300 0.060 0.000 1.058 306 V CB -1.045 30.797 31.823 0.032 0.000 0.689 306 V HN 0.411 nan 8.190 nan 0.000 0.461 307 T N -1.286 113.316 114.554 0.079 0.000 2.867 307 T HA -0.104 4.249 4.350 0.005 0.000 0.268 307 T C 1.940 176.760 174.700 0.199 0.000 1.057 307 T CA 1.624 63.817 62.100 0.154 0.000 1.136 307 T CB -0.476 68.455 68.868 0.105 0.000 0.874 307 T HN 0.310 nan 8.240 nan 0.000 0.466 308 L N 0.975 122.284 121.223 0.143 0.000 2.012 308 L HA 0.154 4.497 4.340 0.005 0.000 0.210 308 L C 2.660 179.649 176.870 0.200 0.000 1.073 308 L CA 1.420 56.373 54.840 0.188 0.000 0.748 308 L CB -1.195 41.014 42.059 0.251 0.000 0.891 308 L HN 0.362 nan 8.230 nan 0.000 0.431 309 L N -0.930 120.410 121.223 0.195 0.000 2.056 309 L HA -0.235 4.108 4.340 0.005 0.000 0.207 309 L C 2.573 179.459 176.870 0.026 0.000 1.078 309 L CA 1.220 56.121 54.840 0.103 0.000 0.749 309 L CB -0.557 41.560 42.059 0.097 0.000 0.901 309 L HN 0.312 nan 8.230 nan 0.000 0.433 310 K N 0.070 120.488 120.400 0.031 0.000 2.020 310 K HA -0.244 4.079 4.320 0.005 0.000 0.212 310 K C 2.041 178.529 176.600 -0.187 0.000 1.050 310 K CA 2.020 58.247 56.287 -0.100 0.000 0.929 310 K CB -0.238 32.192 32.500 -0.117 0.000 0.714 310 K HN 0.183 nan 8.250 nan 0.000 0.443 311 Y N -0.850 119.426 120.300 -0.041 0.000 2.517 311 Y HA 0.134 4.687 4.550 0.005 0.000 0.281 311 Y C 2.200 178.107 175.900 0.011 0.000 1.125 311 Y CA 0.841 58.925 58.100 -0.026 0.000 1.283 311 Y CB 0.371 38.819 38.460 -0.020 0.000 1.042 311 Y HN 0.246 nan 8.280 nan 0.000 0.547 312 G N -0.697 108.168 108.800 0.108 0.000 2.656 312 G HA2 -0.057 3.906 3.960 0.005 0.000 0.211 312 G HA3 -0.057 3.906 3.960 0.005 0.000 0.211 312 G C 1.641 176.493 174.900 -0.080 0.000 1.137 312 G CA 0.748 45.869 45.100 0.034 0.000 0.802 312 G HN 0.269 nan 8.290 nan 0.000 0.527 313 V N -1.306 118.523 119.914 -0.142 0.000 2.255 313 V HA -0.243 3.880 4.120 0.005 0.000 0.247 313 V C 2.326 178.120 176.094 -0.499 0.000 1.051 313 V CA 1.558 63.673 62.300 -0.309 0.000 1.018 313 V CB -1.250 30.332 31.823 -0.402 0.000 0.641 313 V HN 0.318 nan 8.190 nan 0.000 0.445 314 Y N 1.250 121.290 120.300 -0.433 0.000 2.293 314 Y HA -0.053 4.500 4.550 0.006 0.000 0.291 314 Y C 2.775 178.093 175.900 -0.971 0.000 1.137 314 Y CA 1.853 59.465 58.100 -0.815 0.000 1.202 314 Y CB -0.275 37.729 38.460 -0.759 0.000 0.990 314 Y HN 0.316 nan 8.280 nan 0.000 0.537 315 E N -0.121 119.875 120.200 -0.340 0.000 2.051 315 E HA -0.243 4.111 4.350 0.005 0.000 0.192 315 E C 2.396 178.836 176.600 -0.266 0.000 0.991 315 E CA 1.067 57.330 56.400 -0.229 0.000 0.799 315 E CB -0.263 29.384 29.700 -0.090 0.000 0.748 315 E HN 0.471 nan 8.360 nan 0.000 0.449 316 A N 0.912 123.577 122.820 -0.258 0.000 1.930 316 A HA -0.132 4.191 4.320 0.005 0.000 0.217 316 A C 2.132 179.546 177.584 -0.282 0.000 1.175 316 A CA 0.851 52.760 52.037 -0.215 0.000 0.627 316 A CB -0.457 18.444 19.000 -0.166 0.000 0.815 316 A HN 0.134 nan 8.150 nan 0.000 0.443 317 I N -1.258 119.060 120.570 -0.419 0.000 2.179 317 I HA -0.233 3.940 4.170 0.005 0.000 0.242 317 I C 2.081 178.058 176.117 -0.233 0.000 1.088 317 I CA 1.218 62.273 61.300 -0.409 0.000 1.357 317 I CB -0.329 37.324 38.000 -0.578 0.000 1.051 317 I HN 0.292 nan 8.210 nan 0.000 0.409 318 F N 0.930 120.729 119.950 -0.253 0.000 2.216 318 F HA -0.149 4.381 4.527 0.005 0.000 0.300 318 F C 2.571 178.149 175.800 -0.370 0.000 1.085 318 F CA 0.832 58.631 58.000 -0.334 0.000 1.326 318 F CB -1.545 37.187 39.000 -0.447 0.000 1.027 318 F HN 0.028 nan 8.300 nan 0.000 0.497 319 A N -0.090 122.619 122.820 -0.184 0.000 1.873 319 A HA -0.167 4.156 4.320 0.005 0.000 0.215 319 A C 2.291 179.797 177.584 -0.129 0.000 1.186 319 A CA 1.586 53.472 52.037 -0.251 0.000 0.616 319 A CB -0.714 18.264 19.000 -0.037 0.000 0.823 319 A HN 0.317 nan 8.150 nan 0.000 0.442 320 M N -0.683 118.862 119.600 -0.092 0.000 2.254 320 M HA 0.016 4.500 4.480 0.005 0.000 0.265 320 M C 2.064 178.342 176.300 -0.038 0.000 1.066 320 M CA 0.779 56.039 55.300 -0.067 0.000 1.123 320 M CB -0.363 32.099 32.600 -0.229 0.000 1.388 320 M HN 0.369 nan 8.290 nan 0.000 0.425 321 L N -0.124 121.069 121.223 -0.050 0.000 2.043 321 L HA -0.272 4.071 4.340 0.005 0.000 0.212 321 L C 2.475 179.345 176.870 -0.000 0.000 1.075 321 L CA 1.455 56.273 54.840 -0.036 0.000 0.752 321 L CB -0.551 41.485 42.059 -0.039 0.000 0.891 321 L HN 0.318 nan 8.230 nan 0.000 0.432 322 S N -0.615 115.119 115.700 0.056 0.000 2.407 322 S HA -0.227 4.247 4.470 0.005 0.000 0.235 322 S C 2.037 176.727 174.600 0.149 0.000 1.036 322 S CA 1.637 59.924 58.200 0.145 0.000 1.013 322 S CB -0.241 63.142 63.200 0.304 0.000 0.820 322 S HN 0.441 nan 8.310 nan 0.000 0.476 323 S N 0.833 116.614 115.700 0.135 0.000 2.399 323 S HA -0.072 4.401 4.470 0.005 0.000 0.231 323 S C 1.833 176.501 174.600 0.112 0.000 1.022 323 S CA 1.316 59.593 58.200 0.129 0.000 0.983 323 S CB -0.257 63.017 63.200 0.123 0.000 0.803 323 S HN 0.629 nan 8.310 nan 0.000 0.480 324 V N -1.487 118.478 119.914 0.085 0.000 3.514 324 V HA 0.426 4.549 4.120 0.005 0.000 0.301 324 V C 0.095 176.261 176.094 0.119 0.000 1.346 324 V CA -0.057 62.301 62.300 0.096 0.000 1.156 324 V CB -0.790 31.068 31.823 0.059 0.000 1.029 324 V HN 0.257 nan 8.190 nan 0.000 0.428 325 M N 3.019 122.692 119.600 0.122 0.000 2.436 325 M HA 0.567 5.050 4.480 0.005 0.000 0.331 325 M C -0.392 176.058 176.300 0.249 0.000 1.135 325 M CA -0.351 55.058 55.300 0.181 0.000 0.987 325 M CB 2.043 34.684 32.600 0.069 0.000 1.687 325 M HN 0.542 nan 8.290 nan 0.000 0.445 326 N N 1.015 119.919 118.700 0.340 0.000 3.038 326 N HA 0.374 5.117 4.740 0.005 0.000 0.307 326 N C -0.157 175.523 175.510 0.283 0.000 1.441 326 N CA -1.045 52.171 53.050 0.277 0.000 0.772 326 N CB 0.488 39.114 38.487 0.232 0.000 1.651 326 N HN 0.593 nan 8.380 nan 0.000 0.593 327 K N -1.514 118.989 120.400 0.170 0.000 2.360 327 K HA -0.054 4.269 4.320 0.005 0.000 0.201 327 K C -0.427 176.163 176.600 -0.017 0.000 1.046 327 K CA 1.337 57.674 56.287 0.082 0.000 0.945 327 K CB -0.143 32.388 32.500 0.052 0.000 0.750 327 K HN 0.436 nan 8.250 nan 0.000 0.464 328 D N 0.440 120.889 120.400 0.082 0.000 2.389 328 D HA 0.151 4.794 4.640 0.005 0.000 0.206 328 D C 0.862 177.201 176.300 0.064 0.000 1.055 328 D CA 0.815 54.861 54.000 0.078 0.000 0.856 328 D CB 1.230 42.137 40.800 0.179 0.000 0.957 328 D HN 0.456 nan 8.370 nan 0.000 0.509 329 G N 0.526 109.384 108.800 0.098 0.000 2.360 329 G HA2 0.416 4.380 3.960 0.005 0.000 0.276 329 G HA3 0.416 4.380 3.960 0.005 0.000 0.276 329 G C -1.637 173.237 174.900 -0.043 0.000 1.256 329 G CA -0.323 44.656 45.100 -0.201 0.000 0.890 329 G HN 0.074 nan 8.290 nan 0.000 0.486 330 M N -0.697 118.564 119.600 -0.566 0.000 2.520 330 M HA 0.722 5.206 4.480 0.005 0.000 0.280 330 M C -1.309 174.866 176.300 -0.208 0.000 1.232 330 M CA -0.944 54.251 55.300 -0.176 0.000 0.892 330 M CB 1.920 34.487 32.600 -0.055 0.000 1.728 330 M HN 0.422 nan 8.290 nan 0.000 0.475 331 L N 2.942 124.215 121.223 0.085 0.000 2.416 331 L HA 0.643 4.986 4.340 0.005 0.000 0.272 331 L C 0.040 176.934 176.870 0.039 0.000 1.161 331 L CA -0.653 54.274 54.840 0.145 0.000 0.845 331 L CB 0.801 42.968 42.059 0.179 0.000 1.119 331 L HN 0.682 nan 8.230 nan 0.000 0.464 332 V N 0.116 120.053 119.914 0.038 0.000 3.158 332 V HA 0.835 4.958 4.120 0.005 0.000 0.311 332 V C 0.407 176.451 176.094 -0.084 0.000 1.181 332 V CA -0.768 61.510 62.300 -0.038 0.000 1.054 332 V CB 1.435 33.245 31.823 -0.021 0.000 1.085 332 V HN 0.973 nan 8.190 nan 0.000 0.446 333 A N 0.597 123.261 122.820 -0.260 0.000 2.415 333 A HA -0.205 4.118 4.320 0.005 0.000 0.292 333 A C 0.480 177.879 177.584 -0.308 0.000 1.452 333 A CA 1.435 53.202 52.037 -0.450 0.000 0.750 333 A CB -2.637 16.267 19.000 -0.160 0.000 1.099 333 A HN 2.273 nan 8.150 nan 0.000 0.391 334 Y N -3.371 116.958 120.300 0.049 0.000 4.177 334 Y HA -0.180 4.373 4.550 0.006 0.000 0.227 334 Y C 1.948 177.888 175.900 0.065 0.000 1.154 334 Y CA 1.356 59.484 58.100 0.048 0.000 1.887 334 Y CB -1.688 36.794 38.460 0.036 0.000 1.594 334 Y HN 2.390 nan 8.280 nan 0.000 0.668 335 G N -0.971 107.916 108.800 0.146 0.000 2.175 335 G HA2 -0.374 3.590 3.960 0.005 0.000 0.244 335 G HA3 -0.374 3.590 3.960 0.005 0.000 0.244 335 G C 0.557 175.551 174.900 0.156 0.000 0.982 335 G CA 0.474 45.666 45.100 0.153 0.000 0.641 335 G HN 0.575 nan 8.290 nan 0.000 0.527 336 N N 0.276 119.066 118.700 0.150 0.000 2.416 336 N HA 0.357 5.101 4.740 0.005 0.000 0.177 336 N C 1.304 176.926 175.510 0.186 0.000 1.036 336 N CA 0.893 54.034 53.050 0.151 0.000 0.901 336 N CB 0.211 38.780 38.487 0.136 0.000 0.976 336 N HN 0.653 nan 8.380 nan 0.000 0.444 337 G N -0.631 108.281 108.800 0.186 0.000 2.537 337 G HA2 0.592 4.555 3.960 0.005 0.000 0.308 337 G HA3 0.592 4.555 3.960 0.005 0.000 0.308 337 G C -1.763 173.319 174.900 0.303 0.000 1.237 337 G CA -0.468 44.786 45.100 0.257 0.000 0.968 337 G HN 0.106 nan 8.290 nan 0.000 0.481 338 F N 1.429 121.462 119.950 0.140 0.000 2.831 338 F HA 0.530 5.060 4.527 0.005 0.000 0.346 338 F C -0.808 175.067 175.800 0.125 0.000 1.224 338 F CA -0.979 57.089 58.000 0.113 0.000 1.048 338 F CB 1.274 40.321 39.000 0.079 0.000 1.339 338 F HN 0.421 nan 8.300 nan 0.000 0.514 339 I N 6.196 126.649 120.570 -0.196 0.000 2.353 339 I HA 0.378 4.552 4.170 0.005 0.000 0.293 339 I C 0.115 176.113 176.117 -0.199 0.000 0.992 339 I CA -0.194 61.079 61.300 -0.044 0.000 1.268 339 I CB 1.341 39.396 38.000 0.090 0.000 1.387 339 I HN 0.736 nan 8.210 nan 0.000 0.478 340 T N 3.491 118.071 114.554 0.043 0.000 2.913 340 T HA 0.234 4.587 4.350 0.005 0.000 0.297 340 T C 1.134 175.835 174.700 0.002 0.000 1.029 340 T CA -0.418 61.702 62.100 0.033 0.000 1.104 340 T CB 1.397 70.369 68.868 0.175 0.000 0.964 340 T HN 0.808 nan 8.240 nan 0.000 0.532 341 R N 0.702 121.082 120.500 -0.199 0.000 2.083 341 R HA -0.134 4.209 4.340 0.005 0.000 0.237 341 R C 2.168 178.381 176.300 -0.145 0.000 1.137 341 R CA 1.580 57.430 56.100 -0.417 0.000 0.951 341 R CB -0.230 29.582 30.300 -0.813 0.000 0.851 341 R HN 0.741 nan 8.270 nan 0.000 0.434 342 E N -0.066 120.102 120.200 -0.054 0.000 2.118 342 E HA -0.208 4.145 4.350 0.005 0.000 0.195 342 E C 1.645 178.313 176.600 0.113 0.000 0.992 342 E CA 0.989 57.403 56.400 0.024 0.000 0.804 342 E CB -0.327 29.402 29.700 0.049 0.000 0.741 342 E HN 0.305 nan 8.360 nan 0.000 0.458 343 F N 1.292 121.246 119.950 0.006 0.000 2.084 343 F HA -0.118 4.412 4.527 0.005 0.000 0.296 343 F C 2.176 177.994 175.800 0.029 0.000 1.111 343 F CA 1.045 59.060 58.000 0.026 0.000 1.224 343 F CB -0.631 38.391 39.000 0.036 0.000 0.991 343 F HN -0.077 nan 8.300 nan 0.000 0.471 344 L N 0.279 121.418 121.223 -0.140 0.000 2.081 344 L HA -0.284 4.059 4.340 0.005 0.000 0.212 344 L C 2.507 179.306 176.870 -0.119 0.000 1.080 344 L CA 1.706 56.435 54.840 -0.185 0.000 0.754 344 L CB -0.696 41.376 42.059 0.022 0.000 0.893 344 L HN 0.138 nan 8.230 nan 0.000 0.433 345 K N -0.404 119.962 120.400 -0.056 0.000 2.148 345 K HA -0.110 4.213 4.320 0.005 0.000 0.204 345 K C 2.214 178.794 176.600 -0.033 0.000 1.050 345 K CA 1.528 57.799 56.287 -0.027 0.000 0.942 345 K CB -0.111 32.379 32.500 -0.018 0.000 0.724 345 K HN 0.359 nan 8.250 nan 0.000 0.446 346 S N 0.792 116.464 115.700 -0.047 0.000 2.522 346 S HA 0.018 4.491 4.470 0.005 0.000 0.227 346 S C 1.113 175.672 174.600 -0.069 0.000 0.986 346 S CA -0.112 58.076 58.200 -0.021 0.000 0.929 346 S CB -0.358 62.876 63.200 0.057 0.000 0.769 346 S HN 0.079 nan 8.310 nan 0.000 0.529 347 L N 1.629 122.761 121.223 -0.152 0.000 2.435 347 L HA 0.186 4.529 4.340 0.005 0.000 0.258 347 L C 1.117 177.973 176.870 -0.022 0.000 1.257 347 L CA -0.234 54.526 54.840 -0.132 0.000 0.823 347 L CB 0.120 42.096 42.059 -0.139 0.000 1.111 347 L HN 0.455 nan 8.230 nan 0.000 0.543 348 R N -0.146 120.366 120.500 0.019 0.000 2.608 348 R HA 0.345 4.688 4.340 0.005 0.000 0.255 348 R C 0.626 176.993 176.300 0.111 0.000 1.086 348 R CA -0.746 55.385 56.100 0.052 0.000 1.125 348 R CB 0.680 31.001 30.300 0.035 0.000 1.193 348 R HN 0.352 nan 8.270 nan 0.000 0.553 349 K N -0.833 119.611 120.400 0.072 0.000 3.013 349 K HA -0.259 4.065 4.320 0.005 0.000 0.277 349 K C -1.014 175.600 176.600 0.024 0.000 0.694 349 K CA 2.542 58.859 56.287 0.050 0.000 1.164 349 K CB -2.482 30.048 32.500 0.050 0.000 0.824 349 K HN 0.715 nan 8.250 nan 0.000 0.710 350 P HA 0.119 nan 4.420 nan 0.000 0.223 350 P C 1.583 178.802 177.300 -0.135 0.000 1.148 350 P CA 0.725 63.737 63.100 -0.147 0.000 0.870 350 P CB -0.102 31.386 31.700 -0.354 0.000 0.859 351 F N 1.112 121.046 119.950 -0.026 0.000 2.307 351 F HA -0.163 4.367 4.527 0.005 0.000 0.301 351 F C 2.175 177.974 175.800 -0.002 0.000 1.076 351 F CA 1.158 59.163 58.000 0.008 0.000 1.383 351 F CB -1.428 37.576 39.000 0.007 0.000 1.055 351 F HN 0.070 nan 8.300 nan 0.000 0.526 352 C N -1.635 117.745 119.300 0.133 0.000 2.576 352 C HA 0.128 4.591 4.460 0.005 0.000 0.267 352 C C 1.319 176.333 174.990 0.039 0.000 1.364 352 C CA -0.312 58.741 59.018 0.058 0.000 1.723 352 C CB -1.229 26.526 27.740 0.025 0.000 1.778 352 C HN 0.250 nan 8.230 nan 0.000 0.572 353 D N 0.642 121.058 120.400 0.026 0.000 2.433 353 D HA 0.264 4.907 4.640 0.005 0.000 0.211 353 D C 1.760 178.063 176.300 0.005 0.000 1.114 353 D CA 0.220 54.221 54.000 0.003 0.000 0.837 353 D CB 0.139 40.921 40.800 -0.031 0.000 0.984 353 D HN 0.527 nan 8.370 nan 0.000 0.505 354 I N -0.225 120.363 120.570 0.030 0.000 2.429 354 I HA -0.065 4.108 4.170 0.005 0.000 0.247 354 I C 2.040 178.181 176.117 0.041 0.000 1.099 354 I CA 0.643 61.969 61.300 0.043 0.000 1.422 354 I CB -0.003 38.046 38.000 0.083 0.000 1.112 354 I HN -0.086 nan 8.210 nan 0.000 0.430 355 M N 0.973 120.610 119.600 0.061 0.000 2.334 355 M HA -0.078 4.405 4.480 0.005 0.000 0.266 355 M C 1.995 178.362 176.300 0.111 0.000 1.082 355 M CA 1.522 56.848 55.300 0.042 0.000 1.141 355 M CB -0.207 32.464 32.600 0.119 0.000 1.380 355 M HN 0.030 nan 8.290 nan 0.000 0.440 356 E N 0.515 120.812 120.200 0.161 0.000 2.070 356 E HA -0.157 4.196 4.350 0.005 0.000 0.197 356 E C -0.959 175.732 176.600 0.151 0.000 1.004 356 E CA 2.070 58.593 56.400 0.206 0.000 0.805 356 E CB -1.518 28.244 29.700 0.104 0.000 0.744 356 E HN 0.309 nan 8.360 nan 0.000 0.451 357 P HA -0.081 nan 4.420 nan 0.000 0.220 357 P C 0.669 177.962 177.300 -0.011 0.000 1.148 357 P CA 1.479 64.588 63.100 0.015 0.000 0.803 357 P CB 0.080 31.756 31.700 -0.040 0.000 0.782 358 K N -1.466 118.866 120.400 -0.113 0.000 2.103 358 K HA -0.030 4.293 4.320 0.005 0.000 0.204 358 K C 1.691 178.251 176.600 -0.068 0.000 1.052 358 K CA 1.189 57.349 56.287 -0.210 0.000 0.945 358 K CB -1.045 31.210 32.500 -0.409 0.000 0.722 358 K HN 0.074 nan 8.250 nan 0.000 0.443 359 F N 1.717 121.674 119.950 0.011 0.000 2.134 359 F HA -0.212 4.318 4.527 0.005 0.000 0.299 359 F C 2.225 178.063 175.800 0.063 0.000 1.097 359 F CA 1.622 59.647 58.000 0.041 0.000 1.264 359 F CB -0.475 38.538 39.000 0.022 0.000 1.001 359 F HN 0.215 nan 8.300 nan 0.000 0.479 360 D N -0.291 120.254 120.400 0.242 0.000 2.123 360 D HA -0.282 4.361 4.640 0.005 0.000 0.196 360 D C 2.294 178.681 176.300 0.146 0.000 0.992 360 D CA 1.358 55.453 54.000 0.158 0.000 0.833 360 D CB -0.308 40.562 40.800 0.116 0.000 0.954 360 D HN 0.325 nan 8.370 nan 0.000 0.455 361 F N 1.391 121.354 119.950 0.022 0.000 2.146 361 F HA -0.039 4.491 4.527 0.005 0.000 0.298 361 F C 2.307 178.147 175.800 0.067 0.000 1.096 361 F CA 1.734 59.746 58.000 0.020 0.000 1.275 361 F CB -0.304 38.670 39.000 -0.044 0.000 1.008 361 F HN 0.001 nan 8.300 nan 0.000 0.480 362 A N 0.506 123.478 122.820 0.254 0.000 1.972 362 A HA -0.168 4.155 4.320 0.005 0.000 0.219 362 A C 2.136 179.785 177.584 0.108 0.000 1.169 362 A CA 1.726 53.886 52.037 0.205 0.000 0.635 362 A CB -0.637 18.464 19.000 0.169 0.000 0.810 362 A HN 0.434 nan 8.150 nan 0.000 0.446 363 M N -0.578 119.077 119.600 0.092 0.000 2.175 363 M HA -0.067 4.416 4.480 0.005 0.000 0.264 363 M C 1.878 178.171 176.300 -0.012 0.000 1.063 363 M CA 1.611 56.949 55.300 0.064 0.000 1.119 363 M CB -1.067 31.581 32.600 0.081 0.000 1.377 363 M HN 0.349 nan 8.290 nan 0.000 0.415 364 K N -0.897 119.458 120.400 -0.074 0.000 2.116 364 K HA -0.067 4.256 4.320 0.005 0.000 0.203 364 K C 1.759 178.249 176.600 -0.183 0.000 1.052 364 K CA 0.862 57.071 56.287 -0.130 0.000 0.952 364 K CB -0.272 32.138 32.500 -0.150 0.000 0.729 364 K HN 0.081 nan 8.250 nan 0.000 0.446 365 F N 2.026 121.708 119.950 -0.447 0.000 2.186 365 F HA -0.127 4.403 4.527 0.005 0.000 0.299 365 F C 1.487 177.153 175.800 -0.223 0.000 1.090 365 F CA 1.225 58.968 58.000 -0.428 0.000 1.307 365 F CB 0.020 38.687 39.000 -0.555 0.000 1.019 365 F HN 0.034 nan 8.300 nan 0.000 0.489 366 N N 0.470 119.144 118.700 -0.043 0.000 2.396 366 N HA -0.036 4.707 4.740 0.005 0.000 0.180 366 N C 1.811 177.244 175.510 -0.128 0.000 1.028 366 N CA 0.999 54.011 53.050 -0.064 0.000 0.893 366 N CB -0.479 38.036 38.487 0.048 0.000 0.967 366 N HN 0.360 nan 8.380 nan 0.000 0.440 367 A N 0.391 123.129 122.820 -0.136 0.000 2.168 367 A HA 0.043 4.366 4.320 0.005 0.000 0.215 367 A C 2.045 179.520 177.584 -0.181 0.000 1.152 367 A CA 0.475 52.437 52.037 -0.124 0.000 0.716 367 A CB -0.406 18.536 19.000 -0.096 0.000 0.794 367 A HN 0.213 nan 8.150 nan 0.000 0.465 368 L N -1.114 119.931 121.223 -0.297 0.000 2.395 368 L HA -0.024 4.320 4.340 0.005 0.000 0.218 368 L C 0.285 176.946 176.870 -0.347 0.000 1.130 368 L CA 0.631 55.253 54.840 -0.364 0.000 0.826 368 L CB -0.587 41.142 42.059 -0.551 0.000 0.941 368 L HN 0.488 nan 8.230 nan 0.000 0.451 369 E N 0.381 120.416 120.200 -0.275 0.000 2.416 369 E HA -0.200 4.153 4.350 0.005 0.000 0.249 369 E C -0.205 176.307 176.600 -0.148 0.000 1.124 369 E CA -0.026 56.279 56.400 -0.157 0.000 0.732 369 E CB -1.897 27.758 29.700 -0.075 0.000 1.286 369 E HN 0.431 nan 8.360 nan 0.000 0.394 370 L N 1.298 122.358 121.223 -0.272 0.000 2.467 370 L HA 0.125 4.468 4.340 0.005 0.000 0.270 370 L C 1.117 177.967 176.870 -0.033 0.000 1.205 370 L CA 0.206 54.928 54.840 -0.196 0.000 0.828 370 L CB 0.145 42.008 42.059 -0.327 0.000 1.101 370 L HN 0.182 nan 8.230 nan 0.000 0.479 371 D N -0.692 119.733 120.400 0.042 0.000 2.523 371 D HA 0.105 4.749 4.640 0.005 0.000 0.267 371 D C 0.316 176.588 176.300 -0.047 0.000 1.161 371 D CA -0.606 53.403 54.000 0.015 0.000 1.056 371 D CB 0.660 41.466 40.800 0.011 0.000 1.148 371 D HN 0.328 nan 8.370 nan 0.000 0.592 372 D N -0.826 119.543 120.400 -0.051 0.000 2.144 372 D HA -0.161 4.482 4.640 0.005 0.000 0.199 372 D C 1.975 178.003 176.300 -0.454 0.000 0.984 372 D CA 1.807 55.716 54.000 -0.151 0.000 0.834 372 D CB -0.207 40.713 40.800 0.200 0.000 0.955 372 D HN 0.487 nan 8.370 nan 0.000 0.465 373 S N 0.781 116.088 115.700 -0.655 0.000 2.382 373 S HA -0.153 4.320 4.470 0.005 0.000 0.228 373 S C 1.488 175.849 174.600 -0.398 0.000 1.027 373 S CA 1.018 58.677 58.200 -0.902 0.000 0.991 373 S CB -0.067 62.604 63.200 -0.881 0.000 0.823 373 S HN 0.066 nan 8.310 nan 0.000 0.469 374 D N 2.012 122.352 120.400 -0.100 0.000 2.084 374 D HA 0.008 4.651 4.640 0.005 0.000 0.196 374 D C 2.067 178.362 176.300 -0.008 0.000 0.985 374 D CA 1.352 55.377 54.000 0.041 0.000 0.826 374 D CB -0.464 40.396 40.800 0.099 0.000 0.978 374 D HN 0.463 nan 8.370 nan 0.000 0.456 375 I N 1.676 122.195 120.570 -0.085 0.000 2.226 375 I HA -0.281 3.893 4.170 0.005 0.000 0.245 375 I C 2.693 178.761 176.117 -0.082 0.000 1.100 375 I CA 1.223 62.514 61.300 -0.014 0.000 1.374 375 I CB -0.385 37.595 38.000 -0.033 0.000 1.057 375 I HN 0.005 nan 8.210 nan 0.000 0.413 376 S N 1.686 117.124 115.700 -0.437 0.000 2.365 376 S HA -0.227 4.247 4.470 0.005 0.000 0.225 376 S C 2.027 176.722 174.600 0.158 0.000 1.039 376 S CA 1.318 59.383 58.200 -0.225 0.000 1.033 376 S CB -1.075 62.038 63.200 -0.144 0.000 0.887 376 S HN 0.420 nan 8.310 nan 0.000 0.447 377 L N -0.455 120.821 121.223 0.088 0.000 2.046 377 L HA -0.000 4.343 4.340 0.005 0.000 0.208 377 L C 2.565 179.574 176.870 0.233 0.000 1.077 377 L CA 1.711 56.637 54.840 0.143 0.000 0.747 377 L CB -0.644 41.446 42.059 0.053 0.000 0.896 377 L HN 0.283 nan 8.230 nan 0.000 0.432 378 F N 0.328 120.341 119.950 0.105 0.000 2.095 378 F HA -0.234 4.295 4.527 0.005 0.000 0.298 378 F C 2.282 178.169 175.800 0.145 0.000 1.104 378 F CA 1.699 59.786 58.000 0.144 0.000 1.232 378 F CB -0.347 38.757 39.000 0.173 0.000 0.987 378 F HN -0.249 nan 8.300 nan 0.000 0.475 379 V N 0.311 120.339 119.914 0.190 0.000 2.407 379 V HA -0.281 3.842 4.120 0.005 0.000 0.248 379 V C 2.709 178.917 176.094 0.191 0.000 1.055 379 V CA 1.632 63.993 62.300 0.103 0.000 1.049 379 V CB -1.607 30.276 31.823 0.100 0.000 0.662 379 V HN 0.476 nan 8.190 nan 0.000 0.455 380 A N 0.115 123.125 122.820 0.318 0.000 1.902 380 A HA -0.124 4.199 4.320 0.005 0.000 0.217 380 A C 2.413 180.064 177.584 0.112 0.000 1.181 380 A CA 2.152 54.345 52.037 0.260 0.000 0.623 380 A CB -0.717 18.417 19.000 0.223 0.000 0.818 380 A HN 0.567 nan 8.150 nan 0.000 0.443 381 A N -0.278 122.581 122.820 0.065 0.000 1.929 381 A HA 0.001 4.324 4.320 0.005 0.000 0.216 381 A C 2.099 179.654 177.584 -0.049 0.000 1.176 381 A CA 1.273 53.323 52.037 0.022 0.000 0.628 381 A CB -0.561 18.463 19.000 0.040 0.000 0.816 381 A HN 0.473 nan 8.150 nan 0.000 0.444 382 I N -0.220 120.250 120.570 -0.167 0.000 2.194 382 I HA -0.311 3.863 4.170 0.005 0.000 0.246 382 I C 2.308 178.404 176.117 -0.035 0.000 1.093 382 I CA 1.538 62.733 61.300 -0.176 0.000 1.355 382 I CB -0.255 37.583 38.000 -0.271 0.000 1.046 382 I HN 0.346 nan 8.210 nan 0.000 0.413 383 I N -0.087 120.496 120.570 0.022 0.000 2.233 383 I HA -0.230 3.943 4.170 0.005 0.000 0.243 383 I C 1.160 177.351 176.117 0.125 0.000 1.093 383 I CA 0.741 62.087 61.300 0.078 0.000 1.380 383 I CB -0.198 37.848 38.000 0.076 0.000 1.067 383 I HN 0.252 nan 8.210 nan 0.000 0.413 384 C N 1.706 121.075 119.300 0.116 0.000 2.861 384 C HA 0.242 4.706 4.460 0.005 0.000 0.542 384 C C 0.676 175.717 174.990 0.084 0.000 1.074 384 C CA -1.183 57.916 59.018 0.134 0.000 1.232 384 C CB -1.833 25.988 27.740 0.135 0.000 1.433 384 C HN 0.444 nan 8.230 nan 0.000 0.606 385 C N 1.388 120.730 119.300 0.070 0.000 2.273 385 C HA 0.549 5.012 4.460 0.005 0.000 0.328 385 C C 1.851 176.858 174.990 0.028 0.000 1.275 385 C CA 0.135 59.179 59.018 0.042 0.000 1.704 385 C CB -0.131 27.629 27.740 0.034 0.000 2.326 385 C HN 0.954 nan 8.230 nan 0.000 0.517 386 G N 2.865 111.679 108.800 0.024 0.000 2.534 386 G HA2 -0.096 3.868 3.960 0.005 0.000 0.217 386 G HA3 -0.096 3.868 3.960 0.005 0.000 0.217 386 G C 0.739 175.634 174.900 -0.008 0.000 1.128 386 G CA 0.952 46.060 45.100 0.013 0.000 0.784 386 G HN 0.896 nan 8.290 nan 0.000 0.542 387 D N -0.264 120.127 120.400 -0.015 0.000 2.463 387 D HA 0.100 4.743 4.640 0.005 0.000 0.224 387 D C 0.588 176.840 176.300 -0.081 0.000 1.174 387 D CA -0.566 53.414 54.000 -0.033 0.000 0.829 387 D CB 0.058 40.850 40.800 -0.014 0.000 0.993 387 D HN -0.056 nan 8.370 nan 0.000 0.497 388 R N 1.228 121.658 120.500 -0.117 0.000 2.539 388 R HA 0.350 4.693 4.340 0.005 0.000 0.275 388 R C -2.357 173.763 176.300 -0.300 0.000 1.077 388 R CA -1.828 54.108 56.100 -0.274 0.000 1.097 388 R CB -0.534 29.613 30.300 -0.255 0.000 1.018 388 R HN 0.094 nan 8.270 nan 0.000 0.483 389 P HA 0.039 nan 4.420 nan 0.000 0.265 389 P C 0.594 177.786 177.300 -0.180 0.000 1.193 389 P CA 0.617 63.545 63.100 -0.287 0.000 0.765 389 P CB 0.465 31.974 31.700 -0.319 0.000 0.823 390 G N 1.810 110.556 108.800 -0.090 0.000 2.148 390 G HA2 -0.259 3.704 3.960 0.005 0.000 0.254 390 G HA3 -0.259 3.704 3.960 0.005 0.000 0.254 390 G C -0.036 174.836 174.900 -0.045 0.000 0.981 390 G CA -0.401 44.671 45.100 -0.046 0.000 0.670 390 G HN 0.468 nan 8.290 nan 0.000 0.528 391 L N 0.403 121.590 121.223 -0.061 0.000 2.410 391 L HA 0.224 4.567 4.340 0.005 0.000 0.273 391 L C 1.855 178.696 176.870 -0.048 0.000 1.152 391 L CA -1.061 53.746 54.840 -0.054 0.000 0.855 391 L CB 0.613 42.638 42.059 -0.056 0.000 1.129 391 L HN 0.017 nan 8.230 nan 0.000 0.463 392 L N 2.981 124.171 121.223 -0.056 0.000 1.960 392 L HA -0.040 4.303 4.340 0.005 0.000 0.209 392 L C 1.259 178.095 176.870 -0.058 0.000 1.090 392 L CA 1.464 56.270 54.840 -0.058 0.000 0.759 392 L CB -0.804 41.212 42.059 -0.071 0.000 0.892 392 L HN 0.608 nan 8.230 nan 0.000 0.436 393 N N 0.379 119.030 118.700 -0.082 0.000 2.868 393 N HA 0.077 4.820 4.740 0.005 0.000 0.252 393 N C 1.021 176.525 175.510 -0.010 0.000 1.130 393 N CA 0.012 53.022 53.050 -0.066 0.000 1.026 393 N CB 0.717 39.097 38.487 -0.178 0.000 1.335 393 N HN -0.054 nan 8.380 nan 0.000 0.516 394 V N 2.772 122.687 119.914 0.003 0.000 2.222 394 V HA -0.308 3.815 4.120 0.005 0.000 0.252 394 V C 2.442 178.568 176.094 0.054 0.000 1.060 394 V CA 2.487 64.797 62.300 0.017 0.000 1.027 394 V CB -1.140 30.688 31.823 0.008 0.000 0.644 394 V HN 0.690 nan 8.190 nan 0.000 0.448 395 G N -1.198 107.647 108.800 0.075 0.000 2.624 395 G HA2 -0.392 3.571 3.960 0.005 0.000 0.221 395 G HA3 -0.392 3.571 3.960 0.005 0.000 0.221 395 G C 1.263 176.215 174.900 0.087 0.000 1.169 395 G CA 1.824 46.972 45.100 0.079 0.000 0.771 395 G HN 0.647 nan 8.290 nan 0.000 0.598 396 H N 0.407 119.466 119.070 -0.018 0.000 2.319 396 H HA -0.035 4.524 4.556 0.005 0.000 0.297 396 H C 2.680 178.000 175.328 -0.013 0.000 1.097 396 H CA 1.617 57.654 56.048 -0.019 0.000 1.285 396 H CB -0.332 29.411 29.762 -0.032 0.000 1.368 396 H HN 0.395 nan 8.280 nan 0.000 0.495 397 I N 0.426 121.066 120.570 0.117 0.000 2.179 397 I HA -0.245 3.928 4.170 0.005 0.000 0.242 397 I C 2.145 178.294 176.117 0.054 0.000 1.088 397 I CA 1.518 62.857 61.300 0.064 0.000 1.357 397 I CB -0.350 37.670 38.000 0.034 0.000 1.051 397 I HN 0.362 nan 8.210 nan 0.000 0.409 398 E N 0.805 121.031 120.200 0.044 0.000 2.160 398 E HA -0.217 4.136 4.350 0.005 0.000 0.195 398 E C 2.095 178.713 176.600 0.030 0.000 0.991 398 E CA 0.864 57.286 56.400 0.037 0.000 0.810 398 E CB -0.022 29.696 29.700 0.029 0.000 0.742 398 E HN 0.345 nan 8.360 nan 0.000 0.466 399 K N 0.605 121.013 120.400 0.013 0.000 2.057 399 K HA -0.088 4.235 4.320 0.005 0.000 0.207 399 K C 2.040 178.648 176.600 0.014 0.000 1.049 399 K CA 1.135 57.418 56.287 -0.007 0.000 0.931 399 K CB -0.415 32.051 32.500 -0.056 0.000 0.714 399 K HN 0.206 nan 8.250 nan 0.000 0.440 400 M N 0.794 120.414 119.600 0.033 0.000 2.065 400 M HA -0.262 4.221 4.480 0.005 0.000 0.259 400 M C 2.524 178.863 176.300 0.066 0.000 1.069 400 M CA 1.771 57.103 55.300 0.054 0.000 1.110 400 M CB -0.344 32.301 32.600 0.075 0.000 1.328 400 M HN 0.195 nan 8.290 nan 0.000 0.405 401 Q N 0.456 120.297 119.800 0.069 0.000 2.062 401 Q HA -0.294 4.049 4.340 0.005 0.000 0.209 401 Q C 1.827 177.881 176.000 0.090 0.000 0.996 401 Q CA 2.302 58.152 55.803 0.080 0.000 0.859 401 Q CB -0.156 28.625 28.738 0.071 0.000 0.920 401 Q HN 0.492 nan 8.270 nan 0.000 0.415 402 E N -1.341 118.903 120.200 0.072 0.000 2.097 402 E HA -0.194 4.159 4.350 0.005 0.000 0.196 402 E C 1.793 178.448 176.600 0.092 0.000 1.000 402 E CA 1.155 57.599 56.400 0.075 0.000 0.804 402 E CB -0.330 29.391 29.700 0.035 0.000 0.740 402 E HN 0.581 nan 8.360 nan 0.000 0.454 403 G N 0.463 109.307 108.800 0.073 0.000 2.403 403 G HA2 -0.194 3.770 3.960 0.005 0.000 0.216 403 G HA3 -0.194 3.770 3.960 0.005 0.000 0.216 403 G C 1.521 176.504 174.900 0.138 0.000 1.154 403 G CA 0.603 45.758 45.100 0.092 0.000 0.784 403 G HN 0.188 nan 8.290 nan 0.000 0.538 404 I N 0.389 121.026 120.570 0.113 0.000 2.233 404 I HA -0.111 4.062 4.170 0.005 0.000 0.243 404 I C 2.730 178.924 176.117 0.129 0.000 1.093 404 I CA 0.378 61.745 61.300 0.111 0.000 1.380 404 I CB -0.277 37.785 38.000 0.103 0.000 1.067 404 I HN -0.012 nan 8.210 nan 0.000 0.413 405 V N 0.696 120.703 119.914 0.156 0.000 2.392 405 V HA -0.343 3.780 4.120 0.005 0.000 0.249 405 V C 2.535 178.665 176.094 0.060 0.000 1.059 405 V CA 2.437 64.849 62.300 0.187 0.000 1.051 405 V CB -1.012 30.962 31.823 0.251 0.000 0.658 405 V HN 0.526 nan 8.190 nan 0.000 0.455 406 H N 0.845 119.912 119.070 -0.005 0.000 2.353 406 H HA -0.133 4.427 4.556 0.005 0.000 0.300 406 H C 2.060 177.362 175.328 -0.043 0.000 1.090 406 H CA 2.303 58.322 56.048 -0.048 0.000 1.327 406 H CB -0.130 29.622 29.762 -0.017 0.000 1.383 406 H HN 0.319 nan 8.280 nan 0.000 0.508 407 V N -1.037 118.831 119.914 -0.077 0.000 2.719 407 V HA -0.046 4.077 4.120 0.005 0.000 0.252 407 V C 2.294 178.359 176.094 -0.048 0.000 1.065 407 V CA 1.236 63.474 62.300 -0.104 0.000 1.086 407 V CB -0.828 31.003 31.823 0.012 0.000 0.700 407 V HN 0.374 nan 8.190 nan 0.000 0.467 408 L N 1.224 122.446 121.223 -0.002 0.000 1.994 408 L HA -0.048 4.295 4.340 0.005 0.000 0.208 408 L C 2.715 179.591 176.870 0.009 0.000 1.071 408 L CA 2.563 57.449 54.840 0.076 0.000 0.745 408 L CB -1.053 41.123 42.059 0.194 0.000 0.892 408 L HN 0.357 nan 8.230 nan 0.000 0.431 409 R N -0.817 119.538 120.500 -0.242 0.000 2.081 409 R HA -0.134 4.209 4.340 0.005 0.000 0.235 409 R C 2.361 178.536 176.300 -0.209 0.000 1.131 409 R CA 1.785 57.630 56.100 -0.423 0.000 0.960 409 R CB -0.349 29.481 30.300 -0.783 0.000 0.856 409 R HN 0.459 nan 8.270 nan 0.000 0.436 410 L N -0.782 120.312 121.223 -0.214 0.000 2.083 410 L HA -0.216 4.127 4.340 0.005 0.000 0.209 410 L C 2.467 179.305 176.870 -0.053 0.000 1.083 410 L CA 1.662 56.410 54.840 -0.153 0.000 0.752 410 L CB -0.537 41.398 42.059 -0.208 0.000 0.899 410 L HN 0.385 nan 8.230 nan 0.000 0.433 411 H N -0.318 118.696 119.070 -0.093 0.000 2.326 411 H HA -0.154 4.405 4.556 0.004 0.000 0.301 411 H C 2.042 177.364 175.328 -0.010 0.000 1.081 411 H CA 1.436 57.455 56.048 -0.048 0.000 1.334 411 H CB 0.135 29.880 29.762 -0.029 0.000 1.385 411 H HN -0.011 nan 8.280 nan 0.000 0.504 412 L N 0.814 122.076 121.223 0.065 0.000 2.079 412 L HA -0.195 4.148 4.340 0.005 0.000 0.210 412 L C 2.262 179.139 176.870 0.013 0.000 1.081 412 L CA 1.693 56.585 54.840 0.087 0.000 0.752 412 L CB -1.111 41.033 42.059 0.141 0.000 0.896 412 L HN 0.486 nan 8.230 nan 0.000 0.433 413 Q N -1.719 118.058 119.800 -0.038 0.000 2.172 413 Q HA -0.090 4.253 4.340 0.005 0.000 0.200 413 Q C 2.242 178.188 176.000 -0.091 0.000 0.964 413 Q CA 1.468 57.239 55.803 -0.054 0.000 0.855 413 Q CB -0.003 28.699 28.738 -0.061 0.000 0.918 413 Q HN 0.459 nan 8.270 nan 0.000 0.444 414 S N 0.876 116.494 115.700 -0.136 0.000 2.377 414 S HA -0.077 4.396 4.470 0.005 0.000 0.223 414 S C 1.614 176.075 174.600 -0.231 0.000 1.030 414 S CA 0.995 59.098 58.200 -0.163 0.000 0.970 414 S CB -0.165 62.935 63.200 -0.165 0.000 0.830 414 S HN 0.306 nan 8.310 nan 0.000 0.473 415 N N 0.900 119.390 118.700 -0.349 0.000 2.250 415 N HA -0.042 4.701 4.740 0.005 0.000 0.181 415 N C 0.079 175.225 175.510 -0.607 0.000 1.017 415 N CA 0.952 53.692 53.050 -0.516 0.000 0.866 415 N CB 0.049 38.121 38.487 -0.692 0.000 0.985 415 N HN 0.429 nan 8.380 nan 0.000 0.429 416 H N -1.254 117.725 119.070 -0.151 0.000 2.379 416 H HA 0.268 4.828 4.556 0.006 0.000 0.229 416 H C -1.851 173.421 175.328 -0.094 0.000 1.423 416 H CA -1.293 54.690 56.048 -0.109 0.000 1.375 416 H CB 1.456 31.161 29.762 -0.096 0.000 1.592 416 H HN 0.214 nan 8.280 nan 0.000 0.507 417 P HA -0.126 nan 4.420 nan 0.000 0.218 417 P C 1.113 178.387 177.300 -0.044 0.000 1.148 417 P CA 1.132 64.203 63.100 -0.048 0.000 0.822 417 P CB 0.595 32.255 31.700 -0.066 0.000 0.784 418 D N -1.214 119.168 120.400 -0.031 0.000 2.162 418 D HA -0.081 4.562 4.640 0.005 0.000 0.203 418 D C 0.589 176.858 176.300 -0.053 0.000 0.967 418 D CA 0.992 54.966 54.000 -0.042 0.000 0.840 418 D CB -0.744 40.036 40.800 -0.032 0.000 0.972 418 D HN 0.036 nan 8.370 nan 0.000 0.482 419 D N 0.607 120.993 120.400 -0.024 0.000 2.545 419 D HA 0.047 4.690 4.640 0.005 0.000 0.227 419 D C 1.471 177.734 176.300 -0.061 0.000 1.150 419 D CA -0.048 53.927 54.000 -0.042 0.000 1.046 419 D CB -0.275 40.500 40.800 -0.041 0.000 1.098 419 D HN 0.175 nan 8.370 nan 0.000 0.502 420 I N 1.038 121.514 120.570 -0.158 0.000 2.194 420 I HA -0.288 3.885 4.170 0.005 0.000 0.246 420 I C 1.076 177.058 176.117 -0.224 0.000 1.093 420 I CA 0.971 62.102 61.300 -0.282 0.000 1.355 420 I CB -0.131 37.545 38.000 -0.541 0.000 1.046 420 I HN 0.248 nan 8.210 nan 0.000 0.413 421 F N -0.084 119.882 119.950 0.026 0.000 2.684 421 F HA 0.156 4.686 4.527 0.005 0.000 0.298 421 F C 1.390 177.208 175.800 0.029 0.000 1.120 421 F CA -0.509 57.516 58.000 0.041 0.000 1.332 421 F CB -0.361 38.651 39.000 0.020 0.000 0.986 421 F HN -0.069 nan 8.300 nan 0.000 0.524 422 L N -0.038 121.277 121.223 0.154 0.000 2.081 422 L HA -0.236 4.107 4.340 0.005 0.000 0.212 422 L C 2.263 179.204 176.870 0.118 0.000 1.080 422 L CA 1.893 56.768 54.840 0.058 0.000 0.754 422 L CB -1.011 41.026 42.059 -0.036 0.000 0.893 422 L HN 0.244 nan 8.230 nan 0.000 0.433 423 F N 0.953 120.946 119.950 0.072 0.000 2.084 423 F HA -0.038 4.492 4.527 0.005 0.000 0.296 423 F C -0.509 175.355 175.800 0.106 0.000 1.111 423 F CA 1.149 59.205 58.000 0.093 0.000 1.224 423 F CB -1.783 37.279 39.000 0.103 0.000 0.991 423 F HN 0.144 nan 8.300 nan 0.000 0.471 424 P HA -0.202 nan 4.420 nan 0.000 0.216 424 P C 1.285 178.507 177.300 -0.130 0.000 1.153 424 P CA 2.277 65.285 63.100 -0.153 0.000 0.858 424 P CB -0.147 31.522 31.700 -0.051 0.000 0.789 425 K N -0.972 119.401 120.400 -0.046 0.000 2.074 425 K HA -0.145 4.179 4.320 0.005 0.000 0.209 425 K C 1.909 178.484 176.600 -0.043 0.000 1.048 425 K CA 1.124 57.385 56.287 -0.044 0.000 0.926 425 K CB -0.722 31.752 32.500 -0.043 0.000 0.713 425 K HN 0.064 nan 8.250 nan 0.000 0.444 426 L N 0.960 122.146 121.223 -0.062 0.000 2.056 426 L HA -0.113 4.230 4.340 0.005 0.000 0.207 426 L C 2.151 179.111 176.870 0.151 0.000 1.078 426 L CA 1.462 56.330 54.840 0.045 0.000 0.749 426 L CB -0.978 41.132 42.059 0.084 0.000 0.901 426 L HN 0.214 nan 8.230 nan 0.000 0.433 427 L N -1.037 120.116 121.223 -0.116 0.000 2.042 427 L HA -0.293 4.051 4.340 0.005 0.000 0.210 427 L C 2.624 179.508 176.870 0.022 0.000 1.076 427 L CA 1.349 56.127 54.840 -0.103 0.000 0.749 427 L CB -0.407 41.493 42.059 -0.265 0.000 0.893 427 L HN 0.328 nan 8.230 nan 0.000 0.432 428 Q N -0.200 119.609 119.800 0.015 0.000 2.119 428 Q HA -0.195 4.149 4.340 0.005 0.000 0.201 428 Q C 2.190 178.277 176.000 0.145 0.000 0.972 428 Q CA 1.242 57.077 55.803 0.054 0.000 0.847 428 Q CB 0.193 28.942 28.738 0.019 0.000 0.903 428 Q HN 0.170 nan 8.270 nan 0.000 0.433 429 K N 0.110 120.639 120.400 0.215 0.000 2.074 429 K HA -0.183 4.140 4.320 0.005 0.000 0.209 429 K C 1.948 178.817 176.600 0.449 0.000 1.048 429 K CA 1.648 58.177 56.287 0.404 0.000 0.926 429 K CB -0.433 32.373 32.500 0.510 0.000 0.713 429 K HN 0.410 nan 8.250 nan 0.000 0.444 430 M N 0.035 119.855 119.600 0.367 0.000 2.086 430 M HA -0.145 4.338 4.480 0.005 0.000 0.261 430 M C 2.358 178.729 176.300 0.119 0.000 1.067 430 M CA 1.741 57.156 55.300 0.192 0.000 1.116 430 M CB -0.442 32.198 32.600 0.067 0.000 1.348 430 M HN 0.162 nan 8.290 nan 0.000 0.407 431 A N 0.526 123.410 122.820 0.106 0.000 1.883 431 A HA -0.214 4.109 4.320 0.005 0.000 0.217 431 A C 1.761 179.398 177.584 0.088 0.000 1.186 431 A CA 2.115 54.196 52.037 0.073 0.000 0.624 431 A CB -0.859 18.173 19.000 0.053 0.000 0.822 431 A HN 0.415 nan 8.150 nan 0.000 0.444 432 D N 0.016 120.504 120.400 0.146 0.000 2.123 432 D HA -0.139 4.504 4.640 0.005 0.000 0.196 432 D C 1.953 178.326 176.300 0.122 0.000 0.992 432 D CA 1.196 55.301 54.000 0.174 0.000 0.833 432 D CB -0.377 40.611 40.800 0.312 0.000 0.954 432 D HN 0.462 nan 8.370 nan 0.000 0.455 433 L N 0.342 121.629 121.223 0.106 0.000 2.083 433 L HA -0.158 4.185 4.340 0.005 0.000 0.209 433 L C 2.658 179.541 176.870 0.021 0.000 1.083 433 L CA 0.933 55.752 54.840 -0.035 0.000 0.752 433 L CB -0.268 41.759 42.059 -0.053 0.000 0.899 433 L HN -0.030 nan 8.230 nan 0.000 0.433 434 R N -0.075 120.445 120.500 0.033 0.000 2.080 434 R HA -0.254 4.089 4.340 0.005 0.000 0.236 434 R C 2.404 178.670 176.300 -0.057 0.000 1.137 434 R CA 1.828 57.938 56.100 0.016 0.000 0.943 434 R CB -0.201 30.110 30.300 0.018 0.000 0.846 434 R HN 0.161 nan 8.270 nan 0.000 0.431 435 Q N 0.481 120.255 119.800 -0.043 0.000 2.112 435 Q HA -0.178 4.165 4.340 0.005 0.000 0.206 435 Q C 1.935 177.908 176.000 -0.044 0.000 0.987 435 Q CA 1.691 57.456 55.803 -0.063 0.000 0.858 435 Q CB -0.411 28.316 28.738 -0.019 0.000 0.905 435 Q HN 0.378 nan 8.270 nan 0.000 0.420 436 L N -0.954 120.261 121.223 -0.013 0.000 2.017 436 L HA -0.139 4.204 4.340 0.005 0.000 0.208 436 L C 2.147 179.062 176.870 0.074 0.000 1.073 436 L CA 1.462 56.287 54.840 -0.025 0.000 0.745 436 L CB -0.605 41.381 42.059 -0.121 0.000 0.894 436 L HN 0.140 nan 8.230 nan 0.000 0.432 437 V N -0.709 119.310 119.914 0.175 0.000 2.427 437 V HA -0.277 3.846 4.120 0.005 0.000 0.248 437 V C 2.691 178.914 176.094 0.215 0.000 1.051 437 V CA 1.956 64.451 62.300 0.325 0.000 1.048 437 V CB -1.287 30.707 31.823 0.284 0.000 0.666 437 V HN 0.765 nan 8.190 nan 0.000 0.456 438 T N -1.333 113.180 114.554 -0.070 0.000 2.746 438 T HA -0.249 4.104 4.350 0.005 0.000 0.267 438 T C 1.660 176.362 174.700 0.005 0.000 1.039 438 T CA 1.857 63.818 62.100 -0.232 0.000 1.142 438 T CB -0.381 68.089 68.868 -0.663 0.000 0.866 438 T HN 0.571 nan 8.240 nan 0.000 0.444 439 E N 0.222 120.424 120.200 0.003 0.000 2.051 439 E HA -0.154 4.199 4.350 0.005 0.000 0.192 439 E C 2.146 178.774 176.600 0.046 0.000 0.991 439 E CA 1.434 57.842 56.400 0.013 0.000 0.799 439 E CB -0.325 29.371 29.700 -0.006 0.000 0.748 439 E HN 0.786 nan 8.360 nan 0.000 0.449 440 H N 0.426 119.499 119.070 0.005 0.000 2.352 440 H HA -0.096 4.463 4.556 0.006 0.000 0.299 440 H C 1.887 177.238 175.328 0.037 0.000 1.097 440 H CA 1.870 57.926 56.048 0.015 0.000 1.311 440 H CB -0.121 29.696 29.762 0.092 0.000 1.377 440 H HN 0.171 nan 8.280 nan 0.000 0.504 441 A N 0.190 123.122 122.820 0.186 0.000 1.940 441 A HA -0.260 4.064 4.320 0.005 0.000 0.219 441 A C 2.287 179.864 177.584 -0.011 0.000 1.176 441 A CA 2.017 54.161 52.037 0.177 0.000 0.631 441 A CB -0.567 18.643 19.000 0.350 0.000 0.814 441 A HN 0.652 nan 8.150 nan 0.000 0.446 442 Q N -0.961 118.837 119.800 -0.004 0.000 2.245 442 Q HA 0.136 4.479 4.340 0.005 0.000 0.201 442 Q C 2.038 177.967 176.000 -0.119 0.000 0.955 442 Q CA 0.729 56.507 55.803 -0.042 0.000 0.870 442 Q CB -0.131 28.602 28.738 -0.010 0.000 0.945 442 Q HN 0.698 nan 8.270 nan 0.000 0.461 443 L N -0.314 120.807 121.223 -0.169 0.000 2.023 443 L HA -0.156 4.187 4.340 0.005 0.000 0.205 443 L C 2.018 178.718 176.870 -0.284 0.000 1.073 443 L CA 0.846 55.557 54.840 -0.214 0.000 0.745 443 L CB -0.148 41.779 42.059 -0.219 0.000 0.900 443 L HN 0.108 nan 8.230 nan 0.000 0.435 444 V N -0.006 119.663 119.914 -0.409 0.000 2.453 444 V HA -0.366 3.757 4.120 0.005 0.000 0.252 444 V C 2.415 178.308 176.094 -0.336 0.000 1.068 444 V CA 2.145 64.173 62.300 -0.453 0.000 1.070 444 V CB -0.572 30.735 31.823 -0.860 0.000 0.664 444 V HN 0.604 nan 8.190 nan 0.000 0.461 445 Q N -0.235 119.407 119.800 -0.264 0.000 2.046 445 Q HA -0.176 4.168 4.340 0.005 0.000 0.200 445 Q C 2.330 178.242 176.000 -0.146 0.000 0.975 445 Q CA 1.923 57.625 55.803 -0.168 0.000 0.836 445 Q CB -0.159 28.519 28.738 -0.100 0.000 0.896 445 Q HN 0.606 nan 8.270 nan 0.000 0.428 446 I N 0.817 121.297 120.570 -0.150 0.000 2.087 446 I HA -0.373 3.800 4.170 0.005 0.000 0.240 446 I C 2.386 178.398 176.117 -0.176 0.000 1.054 446 I CA 1.536 62.749 61.300 -0.145 0.000 1.311 446 I CB -0.325 37.583 38.000 -0.153 0.000 1.024 446 I HN 0.335 nan 8.210 nan 0.000 0.402 447 I N 0.402 120.828 120.570 -0.241 0.000 2.286 447 I HA -0.294 3.879 4.170 0.005 0.000 0.248 447 I C 2.638 178.617 176.117 -0.230 0.000 1.115 447 I CA 1.103 62.218 61.300 -0.308 0.000 1.392 447 I CB -0.400 37.330 38.000 -0.451 0.000 1.065 447 I HN 0.247 nan 8.210 nan 0.000 0.418 448 K N 1.228 121.522 120.400 -0.177 0.000 2.148 448 K HA -0.181 4.142 4.320 0.005 0.000 0.204 448 K C 1.882 178.428 176.600 -0.089 0.000 1.050 448 K CA 1.351 57.569 56.287 -0.115 0.000 0.942 448 K CB 0.123 32.565 32.500 -0.097 0.000 0.724 448 K HN 0.200 nan 8.250 nan 0.000 0.446 449 K N 0.182 120.525 120.400 -0.095 0.000 2.005 449 K HA -0.032 4.291 4.320 0.005 0.000 0.206 449 K C 1.619 178.177 176.600 -0.069 0.000 1.044 449 K CA 1.716 57.961 56.287 -0.070 0.000 0.942 449 K CB -0.540 31.920 32.500 -0.066 0.000 0.727 449 K HN 0.327 nan 8.250 nan 0.000 0.439 450 T N -0.314 114.188 114.554 -0.086 0.000 3.240 450 T HA 0.348 4.701 4.350 0.005 0.000 0.248 450 T C -0.465 174.191 174.700 -0.074 0.000 0.929 450 T CA -0.404 61.652 62.100 -0.072 0.000 0.939 450 T CB 0.013 68.838 68.868 -0.071 0.000 1.114 450 T HN -0.129 nan 8.240 nan 0.000 0.558 451 E N 0.785 120.938 120.200 -0.078 0.000 2.542 451 E HA 0.331 4.684 4.350 0.005 0.000 0.298 451 E C 0.932 177.499 176.600 -0.055 0.000 0.980 451 E CA -0.198 56.165 56.400 -0.062 0.000 0.792 451 E CB 1.084 30.724 29.700 -0.100 0.000 1.463 451 E HN 0.284 nan 8.360 nan 0.000 0.389 452 S N 2.234 117.914 115.700 -0.035 0.000 2.359 452 S HA -0.169 4.304 4.470 0.005 0.000 0.224 452 S C 1.151 175.735 174.600 -0.026 0.000 1.035 452 S CA 1.341 59.525 58.200 -0.028 0.000 1.018 452 S CB -0.098 63.089 63.200 -0.021 0.000 0.876 452 S HN 0.407 nan 8.310 nan 0.000 0.448 453 D N 2.256 122.639 120.400 -0.029 0.000 2.349 453 D HA 0.321 4.964 4.640 0.005 0.000 0.224 453 D C 0.493 176.782 176.300 -0.019 0.000 1.029 453 D CA 0.603 54.589 54.000 -0.023 0.000 0.879 453 D CB -0.111 40.670 40.800 -0.032 0.000 0.906 453 D HN 0.569 nan 8.370 nan 0.000 0.528 454 A N 0.860 123.645 122.820 -0.059 0.000 3.004 454 A HA 0.561 4.885 4.320 0.005 0.000 0.286 454 A C 0.592 178.197 177.584 0.034 0.000 1.632 454 A CA -0.430 51.532 52.037 -0.124 0.000 1.339 454 A CB -0.539 18.214 19.000 -0.411 0.000 1.136 454 A HN 0.108 nan 8.150 nan 0.000 0.577 455 A N 1.621 124.523 122.820 0.137 0.000 2.425 455 A HA 0.579 4.902 4.320 0.005 0.000 0.249 455 A C -0.283 177.465 177.584 0.273 0.000 1.084 455 A CA -0.128 52.007 52.037 0.163 0.000 0.781 455 A CB -0.012 19.069 19.000 0.135 0.000 1.019 455 A HN 0.687 nan 8.150 nan 0.000 0.490 456 L N 3.426 124.779 121.223 0.217 0.000 2.305 456 L HA 0.277 4.620 4.340 0.005 0.000 0.284 456 L C 0.685 177.694 176.870 0.232 0.000 1.013 456 L CA -0.440 54.552 54.840 0.253 0.000 0.819 456 L CB 0.988 43.174 42.059 0.213 0.000 1.227 456 L HN 0.783 nan 8.230 nan 0.000 0.417 457 H N 5.392 124.554 119.070 0.154 0.000 3.140 457 H HA -0.023 4.536 4.556 0.006 0.000 0.316 457 H C -1.785 173.606 175.328 0.106 0.000 0.986 457 H CA -0.959 55.159 56.048 0.117 0.000 1.397 457 H CB 1.183 30.998 29.762 0.088 0.000 1.377 457 H HN 0.412 nan 8.280 nan 0.000 0.585 458 P HA -0.223 nan 4.420 nan 0.000 0.216 458 P C 1.863 179.301 177.300 0.231 0.000 1.154 458 P CA 0.939 64.100 63.100 0.102 0.000 0.865 458 P CB 0.145 31.821 31.700 -0.040 0.000 0.789 459 L N -0.995 120.485 121.223 0.429 0.000 2.079 459 L HA -0.138 4.205 4.340 0.005 0.000 0.210 459 L C 2.055 179.014 176.870 0.148 0.000 1.081 459 L CA 1.847 56.821 54.840 0.223 0.000 0.752 459 L CB -1.309 40.827 42.059 0.129 0.000 0.896 459 L HN -0.092 nan 8.230 nan 0.000 0.433 460 L N -1.364 119.986 121.223 0.212 0.000 2.341 460 L HA -0.063 4.280 4.340 0.005 0.000 0.214 460 L C 2.454 179.497 176.870 0.289 0.000 1.115 460 L CA 0.446 55.419 54.840 0.222 0.000 0.820 460 L CB -0.499 41.747 42.059 0.312 0.000 0.944 460 L HN 0.319 nan 8.230 nan 0.000 0.452 461 Q N 1.439 121.385 119.800 0.244 0.000 2.084 461 Q HA -0.232 4.111 4.340 0.005 0.000 0.202 461 Q C 1.972 178.059 176.000 0.145 0.000 0.978 461 Q CA 2.046 57.967 55.803 0.198 0.000 0.844 461 Q CB -0.023 28.799 28.738 0.139 0.000 0.898 461 Q HN 0.672 nan 8.270 nan 0.000 0.426 462 E N -1.043 119.217 120.200 0.101 0.000 2.358 462 E HA -0.063 4.290 4.350 0.005 0.000 0.195 462 E C 1.809 178.413 176.600 0.007 0.000 1.010 462 E CA 0.600 57.031 56.400 0.051 0.000 0.856 462 E CB -0.173 29.550 29.700 0.039 0.000 0.795 462 E HN 0.405 nan 8.360 nan 0.000 0.504 463 I N 0.262 120.827 120.570 -0.008 0.000 2.235 463 I HA -0.209 3.964 4.170 0.005 0.000 0.241 463 I C 1.897 177.900 176.117 -0.190 0.000 1.085 463 I CA 1.100 62.324 61.300 -0.127 0.000 1.378 463 I CB -0.232 37.669 38.000 -0.165 0.000 1.076 463 I HN 0.040 nan 8.210 nan 0.000 0.415 464 Y N 0.441 120.729 120.300 -0.019 0.000 2.242 464 Y HA -0.076 4.478 4.550 0.005 0.000 0.291 464 Y C 1.510 177.364 175.900 -0.076 0.000 1.137 464 Y CA 0.403 58.465 58.100 -0.064 0.000 1.181 464 Y CB -0.204 38.233 38.460 -0.039 0.000 0.989 464 Y HN 0.005 nan 8.280 nan 0.000 0.527 465 R N 2.501 123.065 120.500 0.107 0.000 3.501 465 R HA -0.178 4.165 4.340 0.005 0.000 0.332 465 R C -0.924 175.375 176.300 -0.002 0.000 0.776 465 R CA 0.845 56.974 56.100 0.049 0.000 1.007 465 R CB -1.033 29.292 30.300 0.041 0.000 0.929 465 R HN 0.413 nan 8.270 nan 0.000 0.372 466 D N 2.455 122.857 120.400 0.002 0.000 2.809 466 D HA -0.239 4.404 4.640 0.005 0.000 0.234 466 D C 0.453 176.709 176.300 -0.073 0.000 1.111 466 D CA 1.195 55.188 54.000 -0.011 0.000 0.726 466 D CB -1.008 39.794 40.800 0.003 0.000 1.089 466 D HN 0.635 nan 8.370 nan 0.000 0.436 467 M N -1.250 118.266 119.600 -0.140 0.000 2.329 467 M HA 0.058 4.541 4.480 0.005 0.000 0.244 467 M C 0.185 176.264 176.300 -0.369 0.000 1.156 467 M CA 1.206 56.258 55.300 -0.414 0.000 1.192 467 M CB 0.504 32.798 32.600 -0.511 0.000 1.241 467 M HN 0.090 nan 8.290 nan 0.000 0.465 468 Y N 0.000 120.338 120.300 0.064 0.000 2.660 468 Y HA 0.000 4.553 4.550 0.005 0.000 0.201 468 Y CA 0.000 58.154 58.100 0.090 0.000 1.940 468 Y CB 0.000 38.518 38.460 0.097 0.000 1.050 468 Y HN 0.000 nan 8.280 nan 0.000 0.758