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 3b9j_1_B DATA FIRST_RESID 224 DATA SEQUENCE PKQLRFEGER VTWIQASTLK ELLDLKAQHP EAKLVVGNTE IGIEMKFKNQ DATA SEQUENCE LFPMIICPAW IPELNAVEHG PEGISFGAAC ALSSVEKTLL EAVAKLPTQK DATA SEQUENCE TEVFRGVLEQ LRWFAGKQVK SVASLGGNII TASPISDLNP VFMASGTKLT DATA SEQUENCE IVSRGTRRTV PMDHTFFPSY RKTLLGPEEI LLSIEIPYSR EDEFFSAFKQ DATA SEQUENCE ASRREDDIAK VTCGMRVLFQ PGSMQVKELA LCYGGMADRT ISALKTTQKQ DATA SEQUENCE LSKFWNEKLL QDVCAGLAEE LSLSPDAPGG MIEFRRTLTL SFFFKFYLTV DATA SEQUENCE LKKLG 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 224 P HA 0.000 nan 4.420 nan 0.000 0.216 224 P C 0.000 177.329 177.300 0.049 0.000 1.155 224 P CA 0.000 63.026 63.100 -0.123 0.000 0.800 224 P CB 0.000 31.527 31.700 -0.289 0.000 0.726 225 K N 0.244 120.706 120.400 0.104 0.000 2.118 225 K HA 0.601 4.921 4.320 0.001 0.000 0.254 225 K C -0.022 176.726 176.600 0.247 0.000 0.961 225 K CA -1.091 55.279 56.287 0.138 0.000 0.876 225 K CB 1.753 34.301 32.500 0.081 0.000 1.077 225 K HN 0.453 nan 8.250 nan 0.000 0.440 226 Q N 2.529 122.425 119.800 0.160 0.000 2.263 226 Q HA 0.038 4.378 4.340 0.001 0.000 0.289 226 Q C -1.085 174.934 176.000 0.032 0.000 1.061 226 Q CA 0.049 55.913 55.803 0.102 0.000 0.927 226 Q CB 0.348 29.111 28.738 0.041 0.000 1.154 226 Q HN 0.545 nan 8.270 nan 0.000 0.378 227 L N 4.240 125.431 121.223 -0.053 0.000 2.331 227 L HA 0.619 4.960 4.340 0.001 0.000 0.275 227 L C -0.038 176.584 176.870 -0.414 0.000 1.022 227 L CA -0.837 53.845 54.840 -0.265 0.000 0.812 227 L CB 1.710 43.546 42.059 -0.371 0.000 1.257 227 L HN 0.648 nan 8.230 nan 0.000 0.435 228 R N 2.183 122.369 120.500 -0.523 0.000 2.473 228 R HA 0.513 4.854 4.340 0.001 0.000 0.303 228 R C -1.794 174.251 176.300 -0.425 0.000 1.002 228 R CA -0.392 55.488 56.100 -0.368 0.000 0.884 228 R CB 1.068 31.282 30.300 -0.144 0.000 1.173 228 R HN 0.416 nan 8.270 nan 0.000 0.464 229 F N 2.012 122.015 119.950 0.087 0.000 2.450 229 F HA 0.441 4.969 4.527 0.001 0.000 0.332 229 F C 0.276 176.113 175.800 0.062 0.000 1.093 229 F CA -0.751 57.269 58.000 0.033 0.000 1.003 229 F CB 2.075 41.039 39.000 -0.060 0.000 1.151 229 F HN 0.284 nan 8.300 nan 0.000 0.474 230 E N 1.006 121.334 120.200 0.214 0.000 2.241 230 E HA 0.462 4.813 4.350 0.001 0.000 0.263 230 E C -0.223 176.436 176.600 0.098 0.000 0.882 230 E CA -0.583 55.894 56.400 0.128 0.000 0.769 230 E CB 2.277 32.024 29.700 0.080 0.000 1.185 230 E HN 0.821 nan 8.360 nan 0.000 0.415 231 G N 1.418 110.268 108.800 0.083 0.000 2.857 231 G HA2 0.109 4.070 3.960 0.001 0.000 0.217 231 G HA3 0.109 4.070 3.960 0.001 0.000 0.217 231 G C 0.444 175.365 174.900 0.035 0.000 1.357 231 G CA -0.311 44.818 45.100 0.049 0.000 1.033 231 G HN 0.499 nan 8.290 nan 0.000 0.571 232 E N -0.640 119.573 120.200 0.021 0.000 2.204 232 E HA -0.015 4.336 4.350 0.001 0.000 0.194 232 E C 1.803 178.412 176.600 0.015 0.000 0.989 232 E CA 0.722 57.130 56.400 0.013 0.000 0.824 232 E CB 0.127 29.829 29.700 0.004 0.000 0.756 232 E HN 0.308 nan 8.360 nan 0.000 0.477 233 R N -0.935 119.578 120.500 0.023 0.000 2.551 233 R HA 0.216 4.557 4.340 0.001 0.000 0.316 233 R C -0.704 175.617 176.300 0.036 0.000 0.934 233 R CA 0.010 56.122 56.100 0.020 0.000 1.117 233 R CB 1.858 32.162 30.300 0.007 0.000 1.626 233 R HN -0.143 nan 8.270 nan 0.000 0.513 234 V N 1.112 121.061 119.914 0.059 0.000 2.760 234 V HA 0.370 4.491 4.120 0.001 0.000 0.309 234 V C -0.480 175.680 176.094 0.110 0.000 1.077 234 V CA -0.647 61.708 62.300 0.091 0.000 0.910 234 V CB 2.459 34.361 31.823 0.131 0.000 1.008 234 V HN -0.002 nan 8.190 nan 0.000 0.424 235 T N 4.235 118.848 114.554 0.098 0.000 2.823 235 T HA 0.421 4.771 4.350 0.001 0.000 0.279 235 T C -1.158 173.647 174.700 0.175 0.000 0.998 235 T CA -0.260 61.907 62.100 0.113 0.000 0.994 235 T CB 1.223 70.103 68.868 0.020 0.000 0.960 235 T HN 0.669 nan 8.240 nan 0.000 0.448 236 W N 5.725 127.046 121.300 0.035 0.000 2.471 236 W HA 0.575 5.236 4.660 0.001 0.000 0.318 236 W C -1.939 174.562 176.519 -0.031 0.000 1.034 236 W CA -1.450 55.921 57.345 0.044 0.000 1.224 236 W CB 0.480 30.040 29.460 0.166 0.000 1.335 236 W HN 0.526 nan 8.180 nan 0.000 0.452 237 I N 5.290 125.823 120.570 -0.061 0.000 2.354 237 I HA 0.093 4.264 4.170 0.001 0.000 0.292 237 I C -0.128 175.882 176.117 -0.179 0.000 0.989 237 I CA -0.745 60.506 61.300 -0.081 0.000 1.188 237 I CB 1.976 39.913 38.000 -0.105 0.000 1.342 237 I HN 0.287 nan 8.210 nan 0.000 0.457 238 Q N 5.438 125.184 119.800 -0.090 0.000 2.430 238 Q HA 0.519 4.859 4.340 0.001 0.000 0.245 238 Q C -0.566 175.296 176.000 -0.230 0.000 1.021 238 Q CA -0.400 55.264 55.803 -0.231 0.000 0.867 238 Q CB 1.362 29.891 28.738 -0.347 0.000 1.210 238 Q HN 0.750 nan 8.270 nan 0.000 0.487 239 A N 2.658 125.376 122.820 -0.170 0.000 2.409 239 A HA 0.347 4.668 4.320 0.001 0.000 0.262 239 A C 0.826 178.473 177.584 0.106 0.000 1.113 239 A CA 0.157 52.174 52.037 -0.032 0.000 0.790 239 A CB 0.396 19.372 19.000 -0.038 0.000 1.046 239 A HN 0.940 nan 8.150 nan 0.000 0.496 240 S N 1.170 116.995 115.700 0.207 0.000 2.528 240 S HA 0.201 4.672 4.470 0.001 0.000 0.219 240 S C 0.617 175.330 174.600 0.189 0.000 0.985 240 S CA 0.692 59.088 58.200 0.327 0.000 0.914 240 S CB 0.032 63.401 63.200 0.281 0.000 0.776 240 S HN 0.717 nan 8.310 nan 0.000 0.526 241 T N 1.184 115.809 114.554 0.118 0.000 2.956 241 T HA 0.423 4.774 4.350 0.001 0.000 0.312 241 T C 0.221 174.949 174.700 0.047 0.000 1.151 241 T CA -0.646 61.497 62.100 0.072 0.000 1.024 241 T CB 1.612 70.514 68.868 0.056 0.000 1.140 241 T HN 0.042 nan 8.240 nan 0.000 0.473 242 L N 4.078 125.321 121.223 0.033 0.000 2.079 242 L HA -0.053 4.288 4.340 0.001 0.000 0.210 242 L C 2.282 179.157 176.870 0.009 0.000 1.081 242 L CA 1.954 56.804 54.840 0.016 0.000 0.752 242 L CB -0.366 41.699 42.059 0.010 0.000 0.896 242 L HN 0.542 nan 8.230 nan 0.000 0.433 243 K N -0.248 120.159 120.400 0.011 0.000 2.025 243 K HA -0.166 4.154 4.320 0.001 0.000 0.207 243 K C 1.937 178.540 176.600 0.005 0.000 1.049 243 K CA 1.708 57.998 56.287 0.005 0.000 0.933 243 K CB -0.828 31.676 32.500 0.007 0.000 0.714 243 K HN 0.464 nan 8.250 nan 0.000 0.438 244 E N 0.975 121.183 120.200 0.012 0.000 2.065 244 E HA -0.213 4.138 4.350 0.001 0.000 0.201 244 E C 2.029 178.631 176.600 0.002 0.000 1.016 244 E CA 1.259 57.666 56.400 0.012 0.000 0.818 244 E CB -0.275 29.438 29.700 0.023 0.000 0.749 244 E HN 0.090 nan 8.360 nan 0.000 0.453 245 L N 1.080 122.302 121.223 -0.003 0.000 1.990 245 L HA -0.221 4.120 4.340 0.001 0.000 0.213 245 L C 2.122 178.983 176.870 -0.015 0.000 1.072 245 L CA 1.720 56.550 54.840 -0.017 0.000 0.755 245 L CB -0.457 41.589 42.059 -0.021 0.000 0.889 245 L HN 0.149 nan 8.230 nan 0.000 0.432 246 L N -0.928 120.287 121.223 -0.013 0.000 2.131 246 L HA -0.190 4.151 4.340 0.001 0.000 0.210 246 L C 2.083 178.943 176.870 -0.018 0.000 1.092 246 L CA 1.255 56.086 54.840 -0.016 0.000 0.759 246 L CB -0.865 41.186 42.059 -0.014 0.000 0.903 246 L HN 0.295 nan 8.230 nan 0.000 0.435 247 D N 0.244 120.636 120.400 -0.014 0.000 2.103 247 D HA -0.103 4.538 4.640 0.001 0.000 0.199 247 D C 2.394 178.681 176.300 -0.022 0.000 0.978 247 D CA 0.901 54.889 54.000 -0.020 0.000 0.829 247 D CB -0.165 40.627 40.800 -0.014 0.000 0.981 247 D HN 0.134 nan 8.370 nan 0.000 0.464 248 L N 0.293 121.520 121.223 0.006 0.000 1.990 248 L HA -0.220 4.121 4.340 0.001 0.000 0.213 248 L C 2.267 179.168 176.870 0.051 0.000 1.072 248 L CA 1.249 56.126 54.840 0.060 0.000 0.755 248 L CB -0.352 41.738 42.059 0.051 0.000 0.889 248 L HN -0.050 nan 8.230 nan 0.000 0.432 249 K N -0.083 120.325 120.400 0.013 0.000 2.209 249 K HA -0.105 4.216 4.320 0.001 0.000 0.204 249 K C 1.937 178.525 176.600 -0.020 0.000 1.048 249 K CA 1.206 57.494 56.287 0.002 0.000 0.940 249 K CB -0.167 32.322 32.500 -0.017 0.000 0.729 249 K HN 0.314 nan 8.250 nan 0.000 0.451 250 A N 0.181 122.977 122.820 -0.041 0.000 1.897 250 A HA -0.143 4.177 4.320 0.001 0.000 0.215 250 A C 1.998 179.518 177.584 -0.107 0.000 1.181 250 A CA 1.277 53.279 52.037 -0.058 0.000 0.620 250 A CB -0.394 18.575 19.000 -0.051 0.000 0.821 250 A HN 0.404 nan 8.150 nan 0.000 0.443 251 Q N -0.856 118.834 119.800 -0.184 0.000 2.119 251 Q HA -0.090 4.250 4.340 0.001 0.000 0.201 251 Q C -0.013 175.666 176.000 -0.535 0.000 0.972 251 Q CA 1.112 56.676 55.803 -0.398 0.000 0.847 251 Q CB 0.013 28.370 28.738 -0.634 0.000 0.903 251 Q HN 0.748 nan 8.270 nan 0.000 0.433 252 H N -0.754 118.303 119.070 -0.020 0.000 2.348 252 H HA 0.169 4.726 4.556 0.001 0.000 0.232 252 H C -1.974 173.339 175.328 -0.026 0.000 1.419 252 H CA -1.923 54.113 56.048 -0.020 0.000 1.416 252 H CB 0.833 30.580 29.762 -0.024 0.000 1.510 252 H HN 0.176 nan 8.280 nan 0.000 0.507 253 P HA -0.139 nan 4.420 nan 0.000 0.230 253 P C 1.406 178.719 177.300 0.020 0.000 1.158 253 P CA 0.859 63.969 63.100 0.017 0.000 0.769 253 P CB 0.489 32.188 31.700 -0.002 0.000 0.807 254 E N 0.823 121.050 120.200 0.045 0.000 2.152 254 E HA -0.057 4.294 4.350 0.001 0.000 0.192 254 E C 0.895 177.506 176.600 0.018 0.000 0.983 254 E CA 0.204 56.628 56.400 0.040 0.000 0.818 254 E CB -1.221 28.517 29.700 0.063 0.000 0.758 254 E HN 0.041 nan 8.360 nan 0.000 0.467 255 A N 2.166 124.997 122.820 0.019 0.000 2.608 255 A HA -0.047 4.274 4.320 0.001 0.000 0.239 255 A C 0.152 177.676 177.584 -0.100 0.000 1.018 255 A CA 0.242 52.257 52.037 -0.037 0.000 0.766 255 A CB 0.006 18.989 19.000 -0.030 0.000 0.928 255 A HN 0.012 nan 8.150 nan 0.000 0.512 256 K N 2.381 122.687 120.400 -0.157 0.000 2.258 256 K HA 0.368 4.689 4.320 0.001 0.000 0.284 256 K C -0.086 176.360 176.600 -0.257 0.000 1.051 256 K CA -0.260 55.869 56.287 -0.264 0.000 0.923 256 K CB 0.671 32.918 32.500 -0.422 0.000 1.046 256 K HN 0.624 nan 8.250 nan 0.000 0.474 257 L N 3.789 124.876 121.223 -0.226 0.000 2.410 257 L HA 0.241 4.582 4.340 0.001 0.000 0.273 257 L C -0.026 176.699 176.870 -0.241 0.000 1.152 257 L CA -0.574 54.133 54.840 -0.222 0.000 0.855 257 L CB 0.689 42.658 42.059 -0.150 0.000 1.129 257 L HN 0.138 nan 8.230 nan 0.000 0.463 258 V N 4.715 124.450 119.914 -0.298 0.000 2.540 258 V HA 0.348 4.469 4.120 0.001 0.000 0.302 258 V C 0.511 176.517 176.094 -0.147 0.000 1.035 258 V CA -0.385 61.783 62.300 -0.221 0.000 0.873 258 V CB 2.202 33.861 31.823 -0.274 0.000 0.992 258 V HN 0.645 nan 8.190 nan 0.000 0.428 259 V N 3.279 123.166 119.914 -0.045 0.000 3.430 259 V HA 0.263 4.384 4.120 0.001 0.000 0.211 259 V C 2.053 178.186 176.094 0.066 0.000 1.173 259 V CA 1.281 63.586 62.300 0.009 0.000 1.310 259 V CB -0.301 31.525 31.823 0.005 0.000 1.361 259 V HN 0.868 nan 8.190 nan 0.000 0.512 260 G N -0.687 108.150 108.800 0.063 0.000 2.551 260 G HA2 -0.129 3.832 3.960 0.001 0.000 0.216 260 G HA3 -0.129 3.832 3.960 0.001 0.000 0.216 260 G C 0.819 175.778 174.900 0.098 0.000 1.137 260 G CA 0.923 46.072 45.100 0.083 0.000 0.798 260 G HN 0.622 nan 8.290 nan 0.000 0.536 261 N N -0.710 118.044 118.700 0.090 0.000 2.863 261 N HA -0.241 4.500 4.740 0.001 0.000 0.245 261 N C 1.495 177.066 175.510 0.102 0.000 1.001 261 N CA 1.973 55.085 53.050 0.104 0.000 0.901 261 N CB -1.708 36.867 38.487 0.146 0.000 1.124 261 N HN 0.418 nan 8.380 nan 0.000 0.582 262 T N -3.893 110.717 114.554 0.093 0.000 3.072 262 T HA -0.004 4.347 4.350 0.001 0.000 0.266 262 T C 1.347 176.104 174.700 0.095 0.000 1.127 262 T CA 1.476 63.635 62.100 0.097 0.000 1.107 262 T CB 0.141 69.068 68.868 0.098 0.000 0.910 262 T HN 0.459 nan 8.240 nan 0.000 0.513 263 E N 0.557 120.808 120.200 0.085 0.000 2.207 263 E HA 0.185 4.536 4.350 0.001 0.000 0.197 263 E C 1.872 178.535 176.600 0.105 0.000 0.914 263 E CA -0.050 56.399 56.400 0.082 0.000 0.914 263 E CB -0.316 29.415 29.700 0.053 0.000 0.893 263 E HN 0.250 nan 8.360 nan 0.000 0.479 264 I N 1.714 122.333 120.570 0.081 0.000 2.264 264 I HA -0.104 4.067 4.170 0.001 0.000 0.248 264 I C 2.314 178.550 176.117 0.199 0.000 1.111 264 I CA 1.738 63.112 61.300 0.124 0.000 1.382 264 I CB -1.698 36.322 38.000 0.032 0.000 1.060 264 I HN 0.348 nan 8.210 nan 0.000 0.418 265 G N 0.806 109.703 108.800 0.163 0.000 2.448 265 G HA2 -0.166 3.795 3.960 0.001 0.000 0.219 265 G HA3 -0.166 3.795 3.960 0.001 0.000 0.219 265 G C 1.622 176.633 174.900 0.184 0.000 1.127 265 G CA 0.299 45.493 45.100 0.157 0.000 0.766 265 G HN 0.262 nan 8.290 nan 0.000 0.552 266 I N 0.509 121.221 120.570 0.238 0.000 2.400 266 I HA 0.011 4.182 4.170 0.001 0.000 0.248 266 I C 2.483 178.803 176.117 0.338 0.000 1.109 266 I CA 0.706 62.229 61.300 0.372 0.000 1.425 266 I CB -0.957 37.194 38.000 0.252 0.000 1.094 266 I HN 0.291 nan 8.210 nan 0.000 0.425 267 E N 0.717 121.066 120.200 0.249 0.000 2.077 267 E HA -0.195 4.156 4.350 0.001 0.000 0.193 267 E C 2.330 179.028 176.600 0.164 0.000 0.989 267 E CA 1.298 57.839 56.400 0.235 0.000 0.800 267 E CB -0.046 29.851 29.700 0.329 0.000 0.746 267 E HN 0.427 nan 8.360 nan 0.000 0.452 268 M N 0.442 120.138 119.600 0.161 0.000 2.077 268 M HA -0.156 4.325 4.480 0.001 0.000 0.261 268 M C 2.488 178.769 176.300 -0.033 0.000 1.070 268 M CA 1.413 56.736 55.300 0.038 0.000 1.125 268 M CB -0.298 32.352 32.600 0.083 0.000 1.339 268 M HN -0.076 nan 8.290 nan 0.000 0.409 269 K N 0.151 120.510 120.400 -0.069 0.000 2.103 269 K HA -0.073 4.248 4.320 0.001 0.000 0.204 269 K C 1.283 177.631 176.600 -0.420 0.000 1.052 269 K CA 1.398 57.490 56.287 -0.326 0.000 0.945 269 K CB 0.128 32.279 32.500 -0.582 0.000 0.722 269 K HN 0.194 nan 8.250 nan 0.000 0.443 270 F N -0.291 119.674 119.950 0.026 0.000 2.717 270 F HA 0.271 4.799 4.527 0.002 0.000 0.297 270 F C 1.484 177.297 175.800 0.020 0.000 1.113 270 F CA -0.051 57.963 58.000 0.023 0.000 1.319 270 F CB 0.683 39.700 39.000 0.029 0.000 1.097 270 F HN -0.198 nan 8.300 nan 0.000 0.595 271 K N 0.088 120.584 120.400 0.161 0.000 2.402 271 K HA 0.126 4.447 4.320 0.001 0.000 0.204 271 K C -0.138 176.477 176.600 0.026 0.000 1.056 271 K CA -0.030 56.318 56.287 0.101 0.000 1.069 271 K CB 0.223 32.794 32.500 0.119 0.000 0.888 271 K HN -0.003 nan 8.250 nan 0.000 0.546 272 N N 2.767 121.461 118.700 -0.010 0.000 2.701 272 N HA -0.195 4.546 4.740 0.001 0.000 0.257 272 N C -0.851 174.579 175.510 -0.134 0.000 0.969 272 N CA 0.934 53.942 53.050 -0.069 0.000 0.786 272 N CB -0.729 37.725 38.487 -0.055 0.000 0.917 272 N HN 0.288 nan 8.380 nan 0.000 0.541 273 Q N 0.470 120.152 119.800 -0.197 0.000 2.296 273 Q HA 0.270 4.611 4.340 0.001 0.000 0.262 273 Q C 0.287 175.901 176.000 -0.643 0.000 0.981 273 Q CA -0.353 55.163 55.803 -0.479 0.000 0.905 273 Q CB 1.224 29.585 28.738 -0.629 0.000 1.186 273 Q HN 0.328 nan 8.270 nan 0.000 0.399 274 L N 4.253 125.135 121.223 -0.568 0.000 2.272 274 L HA 0.429 4.770 4.340 0.001 0.000 0.289 274 L C -1.353 175.198 176.870 -0.532 0.000 1.032 274 L CA -0.181 54.401 54.840 -0.430 0.000 0.810 274 L CB 0.285 42.228 42.059 -0.193 0.000 1.205 274 L HN 0.413 nan 8.230 nan 0.000 0.422 275 F N 6.703 126.660 119.950 0.010 0.000 2.325 275 F HA 0.427 4.955 4.527 0.001 0.000 0.369 275 F C -1.466 174.334 175.800 -0.001 0.000 1.095 275 F CA -1.461 56.539 58.000 0.001 0.000 1.082 275 F CB 0.990 39.986 39.000 -0.007 0.000 1.289 275 F HN 0.477 nan 8.300 nan 0.000 0.462 276 P HA -0.055 nan 4.420 nan 0.000 0.242 276 P C -0.148 177.178 177.300 0.044 0.000 1.197 276 P CA 0.771 63.909 63.100 0.064 0.000 0.765 276 P CB 0.208 31.928 31.700 0.034 0.000 0.936 277 M N -0.167 119.458 119.600 0.042 0.000 2.183 277 M HA 0.407 4.888 4.480 0.001 0.000 0.277 277 M C -1.877 174.387 176.300 -0.060 0.000 0.995 277 M CA -0.594 54.683 55.300 -0.039 0.000 0.969 277 M CB 1.433 33.967 32.600 -0.110 0.000 1.659 277 M HN -0.336 nan 8.290 nan 0.000 0.462 278 I N 5.945 126.446 120.570 -0.116 0.000 2.406 278 I HA 0.495 4.665 4.170 0.001 0.000 0.290 278 I C -0.974 174.881 176.117 -0.437 0.000 0.999 278 I CA -0.603 60.530 61.300 -0.279 0.000 1.124 278 I CB 1.826 39.637 38.000 -0.314 0.000 1.289 278 I HN 0.697 nan 8.210 nan 0.000 0.441 279 I N 5.789 126.107 120.570 -0.420 0.000 2.354 279 I HA 0.262 4.433 4.170 0.001 0.000 0.292 279 I C -0.306 175.479 176.117 -0.554 0.000 0.989 279 I CA -0.478 60.565 61.300 -0.428 0.000 1.188 279 I CB 1.579 39.437 38.000 -0.236 0.000 1.342 279 I HN 0.531 nan 8.210 nan 0.000 0.457 280 C N 9.317 128.218 119.300 -0.665 0.000 2.239 280 C HA 0.481 4.942 4.460 0.001 0.000 0.325 280 C C -1.416 173.405 174.990 -0.282 0.000 1.231 280 C CA -1.478 57.246 59.018 -0.491 0.000 1.652 280 C CB 0.267 27.748 27.740 -0.430 0.000 2.284 280 C HN 0.620 nan 8.230 nan 0.000 0.499 281 P HA 0.163 nan 4.420 nan 0.000 0.263 281 P C 0.913 178.202 177.300 -0.019 0.000 1.448 281 P CA 0.371 63.417 63.100 -0.090 0.000 0.983 281 P CB 0.155 31.814 31.700 -0.070 0.000 1.481 282 A N -0.413 122.390 122.820 -0.029 0.000 1.972 282 A HA -0.132 4.189 4.320 0.001 0.000 0.219 282 A C 1.675 179.403 177.584 0.239 0.000 1.169 282 A CA 0.981 53.064 52.037 0.077 0.000 0.635 282 A CB -1.544 17.506 19.000 0.082 0.000 0.810 282 A HN 0.173 nan 8.150 nan 0.000 0.446 283 W N 0.119 121.454 121.300 0.059 0.000 2.525 283 W HA 0.166 4.827 4.660 0.001 0.000 0.259 283 W C 0.508 177.044 176.519 0.029 0.000 1.253 283 W CA -0.621 56.754 57.345 0.049 0.000 1.262 283 W CB -0.836 28.658 29.460 0.057 0.000 1.122 283 W HN 0.126 nan 8.180 nan 0.000 0.607 284 I N 4.473 125.183 120.570 0.232 0.000 2.517 284 I HA -0.003 4.168 4.170 0.001 0.000 0.285 284 I C -1.620 174.552 176.117 0.092 0.000 1.106 284 I CA -1.392 59.989 61.300 0.135 0.000 1.402 284 I CB 0.393 38.443 38.000 0.082 0.000 1.399 284 I HN -0.448 nan 8.210 nan 0.000 0.535 285 P HA 0.291 nan 4.420 nan 0.000 0.286 285 P C -0.343 176.971 177.300 0.024 0.000 1.269 285 P CA 0.005 63.129 63.100 0.041 0.000 0.787 285 P CB 2.088 33.804 31.700 0.027 0.000 0.920 286 E N 0.776 120.983 120.200 0.012 0.000 3.513 286 E HA -0.124 4.227 4.350 0.001 0.000 0.130 286 E C 1.250 177.850 176.600 -0.000 0.000 0.693 286 E CA 0.227 56.627 56.400 -0.001 0.000 3.012 286 E CB -1.816 27.886 29.700 0.002 0.000 1.238 286 E HN 0.239 nan 8.360 nan 0.000 0.751 287 L N 1.268 122.500 121.223 0.015 0.000 2.552 287 L HA 0.123 4.464 4.340 0.001 0.000 0.227 287 L C 1.184 178.073 176.870 0.031 0.000 1.146 287 L CA 0.784 55.635 54.840 0.018 0.000 0.858 287 L CB -0.117 41.956 42.059 0.024 0.000 0.969 287 L HN 0.226 nan 8.230 nan 0.000 0.451 288 N N -0.508 118.212 118.700 0.033 0.000 2.159 288 N HA 0.174 4.915 4.740 0.001 0.000 0.217 288 N C 0.366 175.891 175.510 0.025 0.000 1.223 288 N CA 0.032 53.108 53.050 0.043 0.000 0.896 288 N CB 1.026 39.547 38.487 0.057 0.000 1.064 288 N HN 0.056 nan 8.380 nan 0.000 0.518 289 A N 1.191 124.009 122.820 -0.002 0.000 2.440 289 A HA 0.385 4.706 4.320 0.001 0.000 0.251 289 A C 0.251 177.780 177.584 -0.091 0.000 1.089 289 A CA 0.090 52.105 52.037 -0.037 0.000 0.779 289 A CB 0.501 19.473 19.000 -0.046 0.000 1.022 289 A HN -0.036 nan 8.150 nan 0.000 0.492 290 V N 3.762 123.596 119.914 -0.134 0.000 2.313 290 V HA 0.296 4.417 4.120 0.001 0.000 0.278 290 V C -0.180 175.732 176.094 -0.303 0.000 1.017 290 V CA -0.231 61.882 62.300 -0.312 0.000 0.823 290 V CB 0.820 32.483 31.823 -0.267 0.000 1.010 290 V HN 0.976 nan 8.190 nan 0.000 0.443 291 E N 3.992 123.956 120.200 -0.394 0.000 2.155 291 E HA 0.432 4.783 4.350 0.001 0.000 0.264 291 E C -0.743 175.634 176.600 -0.372 0.000 0.886 291 E CA -0.670 55.573 56.400 -0.262 0.000 0.752 291 E CB 1.316 30.914 29.700 -0.169 0.000 1.133 291 E HN 0.673 nan 8.360 nan 0.000 0.414 292 H N 1.597 120.583 119.070 -0.139 0.000 2.582 292 H HA 0.493 5.050 4.556 0.001 0.000 0.345 292 H C 0.296 175.612 175.328 -0.020 0.000 1.104 292 H CA -0.141 55.865 56.048 -0.070 0.000 1.390 292 H CB 1.678 31.428 29.762 -0.021 0.000 1.461 292 H HN 0.697 nan 8.280 nan 0.000 0.551 293 G N 1.541 110.424 108.800 0.138 0.000 2.682 293 G HA2 0.211 4.172 3.960 0.001 0.000 0.290 293 G HA3 0.211 4.172 3.960 0.001 0.000 0.290 293 G C -2.169 172.858 174.900 0.212 0.000 1.425 293 G CA -1.031 44.133 45.100 0.106 0.000 0.807 293 G HN 0.279 nan 8.290 nan 0.000 0.482 294 P HA 0.082 nan 4.420 nan 0.000 0.225 294 P C 0.675 178.117 177.300 0.236 0.000 1.156 294 P CA 0.907 64.090 63.100 0.139 0.000 0.787 294 P CB 0.574 32.307 31.700 0.055 0.000 0.802 295 E N -0.363 119.970 120.200 0.221 0.000 2.481 295 E HA 0.350 4.701 4.350 0.001 0.000 0.198 295 E C 1.218 177.891 176.600 0.121 0.000 1.027 295 E CA 0.311 56.830 56.400 0.200 0.000 0.900 295 E CB 0.796 30.529 29.700 0.055 0.000 0.993 295 E HN 0.266 nan 8.360 nan 0.000 0.482 296 G N 0.703 109.476 108.800 -0.045 0.000 2.356 296 G HA2 0.198 4.158 3.960 0.001 0.000 0.288 296 G HA3 0.198 4.158 3.960 0.001 0.000 0.288 296 G C -1.574 173.105 174.900 -0.369 0.000 1.302 296 G CA -1.029 43.706 45.100 -0.608 0.000 0.887 296 G HN 0.007 nan 8.290 nan 0.000 0.521 297 I N 1.424 121.773 120.570 -0.369 0.000 2.362 297 I HA 0.503 4.674 4.170 0.001 0.000 0.289 297 I C 0.390 176.200 176.117 -0.511 0.000 0.994 297 I CA -0.698 60.294 61.300 -0.513 0.000 1.158 297 I CB 1.813 39.415 38.000 -0.662 0.000 1.315 297 I HN 0.458 nan 8.210 nan 0.000 0.451 298 S N 6.555 121.922 115.700 -0.556 0.000 2.480 298 S HA 0.654 5.125 4.470 0.001 0.000 0.286 298 S C -0.902 173.336 174.600 -0.604 0.000 1.180 298 S CA -0.323 57.635 58.200 -0.404 0.000 1.075 298 S CB 0.383 63.431 63.200 -0.253 0.000 0.996 298 S HN 0.318 nan 8.310 nan 0.000 0.487 299 F N 2.443 122.271 119.950 -0.203 0.000 2.482 299 F HA 0.544 5.072 4.527 0.001 0.000 0.331 299 F C 1.188 176.907 175.800 -0.134 0.000 1.115 299 F CA -0.700 57.201 58.000 -0.166 0.000 0.955 299 F CB 1.415 40.317 39.000 -0.164 0.000 1.136 299 F HN 0.756 nan 8.300 nan 0.000 0.452 300 G N 0.787 109.618 108.800 0.051 0.000 2.559 300 G HA2 0.303 4.264 3.960 0.001 0.000 0.235 300 G HA3 0.303 4.264 3.960 0.001 0.000 0.235 300 G C 0.795 175.717 174.900 0.036 0.000 1.266 300 G CA 0.044 45.158 45.100 0.023 0.000 0.847 300 G HN 0.951 nan 8.290 nan 0.000 0.583 301 A N 1.470 124.294 122.820 0.006 0.000 2.066 301 A HA 0.280 4.601 4.320 0.001 0.000 0.218 301 A C 2.472 180.061 177.584 0.008 0.000 1.157 301 A CA 1.969 54.004 52.037 -0.003 0.000 0.670 301 A CB -0.175 18.818 19.000 -0.012 0.000 0.804 301 A HN 1.268 nan 8.150 nan 0.000 0.453 302 A N -1.446 121.385 122.820 0.019 0.000 2.218 302 A HA 0.244 4.565 4.320 0.001 0.000 0.209 302 A C 0.934 178.539 177.584 0.035 0.000 1.168 302 A CA 0.050 52.104 52.037 0.027 0.000 0.804 302 A CB -0.813 18.208 19.000 0.036 0.000 0.834 302 A HN 0.447 nan 8.150 nan 0.000 0.482 303 C N 1.357 120.680 119.300 0.037 0.000 2.611 303 C HA 0.412 4.873 4.460 0.001 0.000 0.416 303 C C 1.371 176.358 174.990 -0.005 0.000 1.366 303 C CA -0.389 58.652 59.018 0.038 0.000 1.761 303 C CB -0.805 26.985 27.740 0.083 0.000 2.619 303 C HN 0.639 nan 8.230 nan 0.000 0.606 304 A N 4.107 126.925 122.820 -0.004 0.000 2.407 304 A HA 0.396 4.717 4.320 0.001 0.000 0.248 304 A C 1.096 178.624 177.584 -0.092 0.000 1.082 304 A CA -0.398 51.623 52.037 -0.027 0.000 0.785 304 A CB 0.149 19.148 19.000 -0.003 0.000 1.020 304 A HN 0.950 nan 8.150 nan 0.000 0.489 305 L N 2.199 123.348 121.223 -0.123 0.000 2.127 305 L HA -0.238 4.103 4.340 0.001 0.000 0.211 305 L C 2.825 179.579 176.870 -0.193 0.000 1.089 305 L CA 1.849 56.560 54.840 -0.215 0.000 0.757 305 L CB -0.667 41.215 42.059 -0.295 0.000 0.899 305 L HN 0.967 nan 8.230 nan 0.000 0.434 306 S N -1.091 114.540 115.700 -0.115 0.000 2.400 306 S HA -0.171 4.300 4.470 0.001 0.000 0.232 306 S C 2.033 176.594 174.600 -0.066 0.000 1.025 306 S CA 1.487 59.641 58.200 -0.076 0.000 0.993 306 S CB -0.395 62.787 63.200 -0.030 0.000 0.808 306 S HN 0.396 nan 8.310 nan 0.000 0.478 307 S N 1.441 117.105 115.700 -0.060 0.000 2.362 307 S HA 0.059 4.529 4.470 0.001 0.000 0.221 307 S C 2.022 176.597 174.600 -0.041 0.000 1.032 307 S CA 0.931 59.122 58.200 -0.014 0.000 0.973 307 S CB -0.632 62.589 63.200 0.034 0.000 0.849 307 S HN 0.404 nan 8.310 nan 0.000 0.465 308 V N 2.220 121.989 119.914 -0.241 0.000 2.231 308 V HA -0.262 3.858 4.120 0.001 0.000 0.248 308 V C 2.535 178.447 176.094 -0.304 0.000 1.054 308 V CA 2.267 64.213 62.300 -0.590 0.000 1.015 308 V CB -0.742 30.590 31.823 -0.819 0.000 0.638 308 V HN 0.530 nan 8.190 nan 0.000 0.444 309 E N 0.208 120.270 120.200 -0.229 0.000 2.086 309 E HA -0.328 4.023 4.350 0.001 0.000 0.200 309 E C 2.334 178.884 176.600 -0.082 0.000 1.012 309 E CA 2.158 58.468 56.400 -0.150 0.000 0.812 309 E CB -0.209 29.409 29.700 -0.136 0.000 0.743 309 E HN 0.571 nan 8.360 nan 0.000 0.453 310 K N -0.606 119.764 120.400 -0.050 0.000 2.057 310 K HA -0.112 4.209 4.320 0.001 0.000 0.206 310 K C 2.078 178.684 176.600 0.009 0.000 1.050 310 K CA 1.767 58.047 56.287 -0.011 0.000 0.935 310 K CB -0.103 32.400 32.500 0.004 0.000 0.715 310 K HN 0.104 nan 8.250 nan 0.000 0.439 311 T N 1.747 116.325 114.554 0.041 0.000 2.821 311 T HA -0.098 4.252 4.350 0.001 0.000 0.267 311 T C 1.672 176.375 174.700 0.004 0.000 1.046 311 T CA 0.924 63.069 62.100 0.075 0.000 1.139 311 T CB -0.051 68.947 68.868 0.216 0.000 0.871 311 T HN 0.058 nan 8.240 nan 0.000 0.454 312 L N 0.627 121.814 121.223 -0.060 0.000 2.093 312 L HA 0.137 4.478 4.340 0.001 0.000 0.208 312 L C 2.267 179.105 176.870 -0.054 0.000 1.085 312 L CA 1.215 55.947 54.840 -0.179 0.000 0.755 312 L CB -0.950 40.986 42.059 -0.205 0.000 0.904 312 L HN 0.259 nan 8.230 nan 0.000 0.435 313 L N -0.988 120.221 121.223 -0.023 0.000 2.079 313 L HA -0.248 4.093 4.340 0.001 0.000 0.210 313 L C 2.443 179.328 176.870 0.027 0.000 1.081 313 L CA 1.241 56.086 54.840 0.007 0.000 0.752 313 L CB -0.333 41.726 42.059 -0.001 0.000 0.896 313 L HN 0.349 nan 8.230 nan 0.000 0.433 314 E N -0.223 119.991 120.200 0.024 0.000 2.028 314 E HA -0.187 4.164 4.350 0.001 0.000 0.190 314 E C 2.330 178.967 176.600 0.061 0.000 0.984 314 E CA 1.020 57.442 56.400 0.036 0.000 0.800 314 E CB -0.207 29.512 29.700 0.033 0.000 0.758 314 E HN 0.469 nan 8.360 nan 0.000 0.448 315 A N 0.961 123.824 122.820 0.071 0.000 1.903 315 A HA -0.237 4.084 4.320 0.001 0.000 0.219 315 A C 2.503 180.215 177.584 0.214 0.000 1.191 315 A CA 1.760 53.889 52.037 0.154 0.000 0.638 315 A CB -0.962 18.071 19.000 0.055 0.000 0.823 315 A HN 0.158 nan 8.150 nan 0.000 0.451 316 V N -0.568 119.454 119.914 0.179 0.000 2.358 316 V HA -0.192 3.929 4.120 0.001 0.000 0.246 316 V C 3.017 179.174 176.094 0.106 0.000 1.047 316 V CA 1.909 64.311 62.300 0.170 0.000 1.035 316 V CB -1.054 30.851 31.823 0.136 0.000 0.658 316 V HN 0.647 nan 8.190 nan 0.000 0.452 317 A N -0.586 122.279 122.820 0.075 0.000 2.015 317 A HA -0.178 4.142 4.320 0.001 0.000 0.219 317 A C 2.193 179.807 177.584 0.049 0.000 1.163 317 A CA 1.839 53.907 52.037 0.051 0.000 0.646 317 A CB -0.260 18.762 19.000 0.036 0.000 0.806 317 A HN 0.504 nan 8.150 nan 0.000 0.448 318 K N -0.640 119.797 120.400 0.062 0.000 2.121 318 K HA 0.321 4.642 4.320 0.001 0.000 0.203 318 K C 0.602 177.233 176.600 0.052 0.000 1.041 318 K CA 0.313 56.628 56.287 0.048 0.000 0.969 318 K CB -0.260 32.265 32.500 0.042 0.000 0.799 318 K HN 0.407 nan 8.250 nan 0.000 0.456 319 L N 2.183 123.461 121.223 0.091 0.000 2.466 319 L HA 0.259 4.600 4.340 0.001 0.000 0.257 319 L C -2.083 174.819 176.870 0.053 0.000 1.189 319 L CA -2.197 52.688 54.840 0.075 0.000 0.813 319 L CB -0.005 42.139 42.059 0.143 0.000 1.118 319 L HN -0.010 nan 8.230 nan 0.000 0.471 320 P HA 0.137 nan 4.420 nan 0.000 0.280 320 P C 0.459 177.774 177.300 0.024 0.000 1.244 320 P CA -0.343 62.765 63.100 0.013 0.000 0.784 320 P CB 0.730 32.423 31.700 -0.011 0.000 0.913 321 T N 0.697 115.271 114.554 0.033 0.000 2.684 321 T HA -0.271 4.079 4.350 0.001 0.000 0.267 321 T C 1.565 176.287 174.700 0.037 0.000 1.032 321 T CA 1.781 63.908 62.100 0.045 0.000 1.155 321 T CB -0.485 68.414 68.868 0.052 0.000 0.857 321 T HN 0.433 nan 8.240 nan 0.000 0.457 322 Q N 0.544 120.358 119.800 0.024 0.000 2.436 322 Q HA 0.092 4.433 4.340 0.001 0.000 0.209 322 Q C 1.902 177.869 176.000 -0.055 0.000 0.965 322 Q CA 1.275 57.078 55.803 -0.000 0.000 0.910 322 Q CB -0.068 28.665 28.738 -0.010 0.000 0.980 322 Q HN 0.453 nan 8.270 nan 0.000 0.491 323 K N -1.610 118.758 120.400 -0.052 0.000 2.352 323 K HA 0.071 4.392 4.320 0.001 0.000 0.194 323 K C 0.800 177.305 176.600 -0.159 0.000 1.038 323 K CA 1.043 57.287 56.287 -0.072 0.000 1.023 323 K CB 0.691 33.142 32.500 -0.082 0.000 0.840 323 K HN 0.228 nan 8.250 nan 0.000 0.519 324 T N -1.635 112.842 114.554 -0.128 0.000 3.214 324 T HA 0.210 4.561 4.350 0.001 0.000 0.264 324 T C 0.917 175.520 174.700 -0.161 0.000 1.012 324 T CA -0.346 61.631 62.100 -0.206 0.000 0.901 324 T CB 0.370 69.315 68.868 0.130 0.000 1.070 324 T HN -0.072 nan 8.240 nan 0.000 0.561 325 E N 1.405 121.508 120.200 -0.162 0.000 2.051 325 E HA -0.069 4.281 4.350 0.001 0.000 0.192 325 E C 2.252 178.785 176.600 -0.111 0.000 0.991 325 E CA 0.987 57.367 56.400 -0.032 0.000 0.799 325 E CB -0.267 29.465 29.700 0.053 0.000 0.748 325 E HN 0.448 nan 8.360 nan 0.000 0.449 326 V N 1.454 121.137 119.914 -0.385 0.000 2.343 326 V HA -0.240 3.881 4.120 0.001 0.000 0.247 326 V C 2.263 178.193 176.094 -0.273 0.000 1.051 326 V CA 1.528 63.409 62.300 -0.698 0.000 1.036 326 V CB -0.697 30.733 31.823 -0.655 0.000 0.654 326 V HN 0.083 nan 8.190 nan 0.000 0.451 327 F N 1.095 120.937 119.950 -0.179 0.000 2.091 327 F HA -0.156 4.371 4.527 0.001 0.000 0.299 327 F C 2.585 178.337 175.800 -0.080 0.000 1.103 327 F CA 1.358 59.299 58.000 -0.098 0.000 1.228 327 F CB -1.173 37.808 39.000 -0.032 0.000 0.984 327 F HN 0.114 nan 8.300 nan 0.000 0.477 328 R N -0.230 120.354 120.500 0.140 0.000 2.189 328 R HA -0.042 4.299 4.340 0.001 0.000 0.223 328 R C 2.492 178.811 176.300 0.032 0.000 1.092 328 R CA 0.845 56.987 56.100 0.071 0.000 0.989 328 R CB -0.903 29.435 30.300 0.064 0.000 0.876 328 R HN 0.383 nan 8.270 nan 0.000 0.457 329 G N 0.565 109.398 108.800 0.054 0.000 2.394 329 G HA2 -0.172 3.789 3.960 0.001 0.000 0.215 329 G HA3 -0.172 3.789 3.960 0.001 0.000 0.215 329 G C 1.450 176.353 174.900 0.006 0.000 1.165 329 G CA 0.393 45.562 45.100 0.115 0.000 0.784 329 G HN 0.085 nan 8.290 nan 0.000 0.535 330 V N 1.227 121.119 119.914 -0.037 0.000 2.255 330 V HA -0.164 3.957 4.120 0.001 0.000 0.247 330 V C 2.929 178.972 176.094 -0.086 0.000 1.051 330 V CA 1.584 63.837 62.300 -0.079 0.000 1.018 330 V CB -0.585 31.214 31.823 -0.039 0.000 0.641 330 V HN 0.335 nan 8.190 nan 0.000 0.445 331 L N -0.414 120.774 121.223 -0.058 0.000 2.079 331 L HA -0.180 4.161 4.340 0.001 0.000 0.210 331 L C 2.742 179.562 176.870 -0.083 0.000 1.081 331 L CA 1.395 56.193 54.840 -0.070 0.000 0.752 331 L CB -0.651 41.384 42.059 -0.039 0.000 0.896 331 L HN 0.344 nan 8.230 nan 0.000 0.433 332 E N -0.187 119.960 120.200 -0.088 0.000 2.106 332 E HA -0.180 4.171 4.350 0.001 0.000 0.192 332 E C 2.288 178.828 176.600 -0.101 0.000 0.984 332 E CA 0.915 57.239 56.400 -0.127 0.000 0.806 332 E CB -0.038 29.563 29.700 -0.164 0.000 0.750 332 E HN 0.505 nan 8.360 nan 0.000 0.458 333 Q N 0.055 119.815 119.800 -0.067 0.000 2.123 333 Q HA 0.018 4.358 4.340 0.001 0.000 0.199 333 Q C 2.426 178.497 176.000 0.118 0.000 0.966 333 Q CA 0.472 56.284 55.803 0.016 0.000 0.845 333 Q CB -0.172 28.562 28.738 -0.007 0.000 0.907 333 Q HN 0.327 nan 8.270 nan 0.000 0.439 334 L N 0.324 121.534 121.223 -0.022 0.000 2.362 334 L HA -0.090 4.251 4.340 0.001 0.000 0.219 334 L C 2.566 179.454 176.870 0.031 0.000 1.134 334 L CA 0.459 55.235 54.840 -0.108 0.000 0.807 334 L CB -0.237 41.686 42.059 -0.227 0.000 0.927 334 L HN 0.169 nan 8.230 nan 0.000 0.447 335 R N 0.034 120.550 120.500 0.026 0.000 2.082 335 R HA -0.166 4.175 4.340 0.001 0.000 0.228 335 R C 0.375 176.791 176.300 0.192 0.000 1.140 335 R CA 1.417 57.513 56.100 -0.008 0.000 0.920 335 R CB 0.043 30.208 30.300 -0.225 0.000 0.828 335 R HN 0.206 nan 8.270 nan 0.000 0.430 336 W N 0.458 121.825 121.300 0.112 0.000 1.899 336 W HA 0.254 4.915 4.660 0.001 0.000 0.325 336 W C -1.204 175.403 176.519 0.147 0.000 0.737 336 W CA -1.001 56.409 57.345 0.108 0.000 2.332 336 W CB -0.574 28.932 29.460 0.076 0.000 2.200 336 W HN 0.023 nan 8.180 nan 0.000 0.530 337 F N 1.323 121.389 119.950 0.194 0.000 2.426 337 F HA 0.610 5.138 4.527 0.001 0.000 0.348 337 F C 1.068 176.920 175.800 0.086 0.000 1.124 337 F CA 0.085 58.149 58.000 0.107 0.000 1.008 337 F CB 1.013 40.048 39.000 0.059 0.000 1.139 337 F HN 0.248 nan 8.300 nan 0.000 0.452 338 A N 3.945 126.837 122.820 0.120 0.000 5.264 338 A HA 0.059 4.379 4.320 0.001 0.000 0.342 338 A C 0.668 178.350 177.584 0.164 0.000 1.706 338 A CA 1.341 53.465 52.037 0.144 0.000 0.706 338 A CB -2.034 17.115 19.000 0.247 0.000 1.455 338 A HN 2.048 nan 8.150 nan 0.000 0.402 339 G N -3.738 105.170 108.800 0.180 0.000 2.466 339 G HA2 0.516 4.477 3.960 0.001 0.000 0.291 339 G HA3 0.516 4.477 3.960 0.001 0.000 0.291 339 G C -0.022 174.944 174.900 0.110 0.000 1.460 339 G CA 0.471 45.645 45.100 0.123 0.000 0.791 339 G HN 0.627 nan 8.290 nan 0.000 0.505 340 K N -0.271 120.178 120.400 0.081 0.000 2.103 340 K HA -0.125 4.196 4.320 0.001 0.000 0.207 340 K C 2.522 179.157 176.600 0.058 0.000 1.048 340 K CA 1.632 57.956 56.287 0.061 0.000 0.930 340 K CB -0.180 32.350 32.500 0.049 0.000 0.716 340 K HN 0.531 nan 8.250 nan 0.000 0.444 341 Q N 0.381 120.217 119.800 0.061 0.000 2.061 341 Q HA -0.105 4.236 4.340 0.001 0.000 0.204 341 Q C 2.248 178.290 176.000 0.070 0.000 0.984 341 Q CA 1.275 57.113 55.803 0.059 0.000 0.846 341 Q CB -0.439 28.332 28.738 0.055 0.000 0.902 341 Q HN 0.025 nan 8.270 nan 0.000 0.421 342 V N 0.783 120.751 119.914 0.090 0.000 2.323 342 V HA -0.224 3.897 4.120 0.001 0.000 0.244 342 V C 1.956 178.114 176.094 0.107 0.000 1.041 342 V CA 1.705 64.073 62.300 0.113 0.000 1.025 342 V CB -0.391 31.524 31.823 0.154 0.000 0.656 342 V HN 0.322 nan 8.190 nan 0.000 0.451 343 K N 0.057 120.513 120.400 0.094 0.000 2.147 343 K HA -0.107 4.214 4.320 0.001 0.000 0.205 343 K C 2.247 178.853 176.600 0.009 0.000 1.049 343 K CA 1.545 57.847 56.287 0.025 0.000 0.936 343 K CB -0.278 32.212 32.500 -0.017 0.000 0.722 343 K HN 0.360 nan 8.250 nan 0.000 0.446 344 S N 0.727 116.445 115.700 0.029 0.000 2.474 344 S HA -0.077 4.394 4.470 0.001 0.000 0.235 344 S C 1.901 176.523 174.600 0.038 0.000 0.997 344 S CA 1.243 59.460 58.200 0.028 0.000 0.949 344 S CB 0.033 63.253 63.200 0.034 0.000 0.766 344 S HN 0.341 nan 8.310 nan 0.000 0.517 345 V N -2.298 117.646 119.914 0.049 0.000 3.484 345 V HA 0.584 4.705 4.120 0.001 0.000 0.252 345 V C 0.670 176.800 176.094 0.060 0.000 1.282 345 V CA 0.092 62.427 62.300 0.060 0.000 1.104 345 V CB -0.597 31.268 31.823 0.069 0.000 0.868 345 V HN 0.256 nan 8.190 nan 0.000 0.457 346 A N 2.616 125.474 122.820 0.063 0.000 2.492 346 A HA 0.574 4.895 4.320 0.001 0.000 0.254 346 A C 0.698 178.304 177.584 0.037 0.000 1.091 346 A CA 0.735 52.815 52.037 0.071 0.000 0.768 346 A CB -0.283 18.788 19.000 0.118 0.000 1.028 346 A HN 1.139 nan 8.150 nan 0.000 0.498 347 S N 3.190 118.914 115.700 0.041 0.000 2.586 347 S HA 0.396 4.866 4.470 0.001 0.000 0.274 347 S C 1.112 175.725 174.600 0.022 0.000 1.281 347 S CA -0.742 57.471 58.200 0.022 0.000 1.035 347 S CB 0.930 64.145 63.200 0.025 0.000 0.962 347 S HN 0.679 nan 8.310 nan 0.000 0.512 348 L N 2.494 123.712 121.223 -0.009 0.000 1.990 348 L HA -0.099 4.242 4.340 0.001 0.000 0.213 348 L C 2.596 179.497 176.870 0.052 0.000 1.072 348 L CA 2.234 57.076 54.840 0.003 0.000 0.755 348 L CB -1.256 40.762 42.059 -0.068 0.000 0.889 348 L HN 1.030 nan 8.230 nan 0.000 0.432 349 G N -1.412 107.404 108.800 0.026 0.000 2.432 349 G HA2 -0.202 3.759 3.960 0.001 0.000 0.219 349 G HA3 -0.202 3.759 3.960 0.001 0.000 0.219 349 G C 1.436 176.374 174.900 0.063 0.000 1.135 349 G CA 0.668 45.791 45.100 0.038 0.000 0.767 349 G HN 0.566 nan 8.290 nan 0.000 0.550 350 G N 0.679 109.511 108.800 0.053 0.000 2.408 350 G HA2 -0.245 3.716 3.960 0.001 0.000 0.217 350 G HA3 -0.245 3.716 3.960 0.001 0.000 0.217 350 G C 1.587 176.538 174.900 0.087 0.000 1.150 350 G CA 1.088 46.220 45.100 0.053 0.000 0.776 350 G HN 0.557 nan 8.290 nan 0.000 0.542 351 N N 0.173 118.945 118.700 0.120 0.000 2.084 351 N HA -0.044 4.696 4.740 0.001 0.000 0.190 351 N C 2.195 177.815 175.510 0.184 0.000 1.030 351 N CA 1.152 54.296 53.050 0.157 0.000 0.849 351 N CB -0.197 38.410 38.487 0.200 0.000 1.012 351 N HN 0.360 nan 8.380 nan 0.000 0.423 352 I N 0.324 121.034 120.570 0.232 0.000 2.179 352 I HA -0.220 3.951 4.170 0.001 0.000 0.242 352 I C 1.562 177.885 176.117 0.343 0.000 1.088 352 I CA 0.725 62.226 61.300 0.335 0.000 1.357 352 I CB -0.181 37.999 38.000 0.301 0.000 1.051 352 I HN 0.267 nan 8.210 nan 0.000 0.409 353 I N 0.132 120.834 120.570 0.219 0.000 2.617 353 I HA -0.144 4.027 4.170 0.001 0.000 0.256 353 I C 2.532 178.706 176.117 0.096 0.000 1.167 353 I CA 1.234 62.631 61.300 0.161 0.000 1.469 353 I CB -1.611 36.439 38.000 0.084 0.000 1.098 353 I HN 0.212 nan 8.210 nan 0.000 0.436 354 T N 1.540 116.140 114.554 0.077 0.000 2.699 354 T HA -0.146 4.205 4.350 0.001 0.000 0.268 354 T C 1.336 176.044 174.700 0.012 0.000 1.036 354 T CA 1.612 63.728 62.100 0.027 0.000 1.147 354 T CB -0.328 68.558 68.868 0.031 0.000 0.862 354 T HN 0.554 nan 8.240 nan 0.000 0.446 355 A N 1.300 124.159 122.820 0.065 0.000 2.791 355 A HA -0.145 4.176 4.320 0.001 0.000 0.292 355 A C 0.893 178.411 177.584 -0.111 0.000 1.487 355 A CA 0.722 52.757 52.037 -0.004 0.000 0.760 355 A CB -2.235 16.835 19.000 0.116 0.000 1.031 355 A HN 0.567 nan 8.150 nan 0.000 0.503 356 S N -0.196 115.460 115.700 -0.073 0.000 2.537 356 S HA 0.405 4.876 4.470 0.001 0.000 0.286 356 S C -0.336 174.226 174.600 -0.064 0.000 1.299 356 S CA -0.538 57.630 58.200 -0.053 0.000 1.067 356 S CB 0.545 63.734 63.200 -0.019 0.000 0.864 356 S HN 0.325 nan 8.310 nan 0.000 0.494 357 P HA -0.143 nan 4.420 nan 0.000 0.217 357 P C 0.838 178.133 177.300 -0.008 0.000 1.148 357 P CA 1.361 64.468 63.100 0.010 0.000 0.834 357 P CB -0.197 31.559 31.700 0.093 0.000 0.783 358 I N -5.691 114.879 120.570 -0.001 0.000 3.914 358 I HA 0.269 4.440 4.170 0.001 0.000 0.333 358 I C 0.492 176.595 176.117 -0.023 0.000 1.449 358 I CA -0.474 60.826 61.300 0.000 0.000 1.135 358 I CB -0.132 37.874 38.000 0.010 0.000 1.073 358 I HN -0.246 nan 8.210 nan 0.000 0.401 359 S N 1.635 117.313 115.700 -0.037 0.000 2.546 359 S HA -0.025 4.445 4.470 0.001 0.000 0.290 359 S C 0.885 175.472 174.600 -0.021 0.000 1.290 359 S CA 0.108 58.294 58.200 -0.024 0.000 1.069 359 S CB 0.298 63.484 63.200 -0.024 0.000 0.846 359 S HN 0.408 nan 8.310 nan 0.000 0.495 360 D N 3.889 124.295 120.400 0.010 0.000 2.333 360 D HA 0.088 4.729 4.640 0.001 0.000 0.208 360 D C 1.588 177.856 176.300 -0.053 0.000 0.984 360 D CA 0.591 54.597 54.000 0.010 0.000 0.873 360 D CB 0.193 41.040 40.800 0.079 0.000 0.935 360 D HN 0.540 nan 8.370 nan 0.000 0.521 361 L N 0.345 121.515 121.223 -0.088 0.000 2.221 361 L HA 0.020 4.361 4.340 0.001 0.000 0.202 361 L C 1.948 178.498 176.870 -0.535 0.000 1.074 361 L CA 0.376 54.969 54.840 -0.412 0.000 0.795 361 L CB -0.335 41.505 42.059 -0.365 0.000 0.960 361 L HN -0.160 nan 8.230 nan 0.000 0.458 362 N N 0.373 118.987 118.700 -0.144 0.000 2.205 362 N HA -0.128 4.612 4.740 0.001 0.000 0.186 362 N C -0.917 174.630 175.510 0.060 0.000 1.015 362 N CA 1.330 54.423 53.050 0.071 0.000 0.862 362 N CB -1.302 37.235 38.487 0.085 0.000 0.986 362 N HN 0.253 nan 8.380 nan 0.000 0.429 363 P HA -0.041 nan 4.420 nan 0.000 0.217 363 P C 1.703 179.000 177.300 -0.005 0.000 1.150 363 P CA 0.651 63.740 63.100 -0.019 0.000 0.832 363 P CB 0.107 31.762 31.700 -0.074 0.000 0.787 364 V N -1.083 118.788 119.914 -0.072 0.000 2.358 364 V HA -0.209 3.912 4.120 0.001 0.000 0.246 364 V C 2.261 178.414 176.094 0.099 0.000 1.047 364 V CA 1.701 64.036 62.300 0.059 0.000 1.035 364 V CB -1.399 30.352 31.823 -0.119 0.000 0.658 364 V HN 0.032 nan 8.190 nan 0.000 0.452 365 F N -0.872 119.129 119.950 0.084 0.000 2.134 365 F HA -0.239 4.289 4.527 0.002 0.000 0.299 365 F C 2.524 178.365 175.800 0.069 0.000 1.097 365 F CA 1.790 59.818 58.000 0.047 0.000 1.264 365 F CB -0.292 38.734 39.000 0.044 0.000 1.001 365 F HN 0.106 nan 8.300 nan 0.000 0.479 366 M N 0.523 120.301 119.600 0.297 0.000 2.099 366 M HA -0.142 4.338 4.480 0.001 0.000 0.262 366 M C 2.354 178.766 176.300 0.187 0.000 1.067 366 M CA 1.881 57.324 55.300 0.239 0.000 1.124 366 M CB -0.224 32.545 32.600 0.281 0.000 1.353 366 M HN 0.121 nan 8.290 nan 0.000 0.410 367 A N -0.314 122.616 122.820 0.183 0.000 2.067 367 A HA -0.106 4.215 4.320 0.001 0.000 0.219 367 A C 1.979 179.705 177.584 0.237 0.000 1.158 367 A CA 1.790 53.932 52.037 0.174 0.000 0.661 367 A CB -0.694 18.361 19.000 0.092 0.000 0.801 367 A HN 0.709 nan 8.150 nan 0.000 0.452 368 S N -2.340 113.495 115.700 0.224 0.000 2.540 368 S HA 0.408 4.879 4.470 0.001 0.000 0.218 368 S C 1.255 175.887 174.600 0.053 0.000 0.977 368 S CA 0.763 59.031 58.200 0.112 0.000 0.918 368 S CB -0.173 62.999 63.200 -0.046 0.000 0.806 368 S HN 1.792 nan 8.310 nan 0.000 0.496 369 G N 1.699 110.541 108.800 0.070 0.000 2.273 369 G HA2 -0.252 3.709 3.960 0.001 0.000 0.280 369 G HA3 -0.252 3.709 3.960 0.001 0.000 0.280 369 G C 0.057 174.945 174.900 -0.021 0.000 1.047 369 G CA 0.321 45.435 45.100 0.024 0.000 0.869 369 G HN 0.525 nan 8.290 nan 0.000 0.502 370 T N 1.325 115.876 114.554 -0.006 0.000 2.829 370 T HA 0.248 4.599 4.350 0.001 0.000 0.293 370 T C 0.984 175.587 174.700 -0.162 0.000 0.970 370 T CA 0.383 62.433 62.100 -0.083 0.000 1.168 370 T CB 0.422 69.234 68.868 -0.093 0.000 0.911 370 T HN 0.363 nan 8.240 nan 0.000 0.535 371 K N 4.078 124.381 120.400 -0.163 0.000 2.322 371 K HA 0.282 4.603 4.320 0.001 0.000 0.283 371 K C -0.353 176.115 176.600 -0.219 0.000 1.042 371 K CA -0.217 55.967 56.287 -0.172 0.000 0.958 371 K CB 0.741 33.164 32.500 -0.127 0.000 0.984 371 K HN 0.494 nan 8.250 nan 0.000 0.473 372 L N 3.039 124.114 121.223 -0.248 0.000 2.294 372 L HA 0.221 4.562 4.340 0.001 0.000 0.283 372 L C -0.009 176.754 176.870 -0.179 0.000 1.015 372 L CA -0.686 53.996 54.840 -0.263 0.000 0.831 372 L CB 1.451 43.260 42.059 -0.417 0.000 1.217 372 L HN 0.518 nan 8.230 nan 0.000 0.420 373 T N 4.902 119.374 114.554 -0.136 0.000 2.737 373 T HA 0.493 4.844 4.350 0.001 0.000 0.296 373 T C 0.096 174.753 174.700 -0.071 0.000 0.922 373 T CA 0.156 62.200 62.100 -0.093 0.000 1.079 373 T CB 0.225 69.045 68.868 -0.079 0.000 0.892 373 T HN 0.283 nan 8.240 nan 0.000 0.514 374 I N 3.656 124.194 120.570 -0.054 0.000 2.436 374 I HA 0.507 4.678 4.170 0.001 0.000 0.289 374 I C -0.540 175.563 176.117 -0.023 0.000 1.010 374 I CA -1.017 60.266 61.300 -0.029 0.000 1.098 374 I CB 1.949 39.944 38.000 -0.008 0.000 1.266 374 I HN 0.248 nan 8.210 nan 0.000 0.434 375 V N 4.781 124.683 119.914 -0.019 0.000 2.656 375 V HA 0.557 4.678 4.120 0.001 0.000 0.307 375 V C -0.006 176.079 176.094 -0.015 0.000 1.051 375 V CA -0.399 61.890 62.300 -0.018 0.000 0.893 375 V CB 2.121 33.932 31.823 -0.020 0.000 0.999 375 V HN 0.901 nan 8.190 nan 0.000 0.426 376 S N 4.246 119.937 115.700 -0.015 0.000 2.806 376 S HA 0.619 5.090 4.470 0.001 0.000 0.315 376 S C -0.156 174.434 174.600 -0.016 0.000 1.127 376 S CA -0.894 57.296 58.200 -0.016 0.000 0.918 376 S CB 1.565 64.755 63.200 -0.016 0.000 1.240 376 S HN 0.724 nan 8.310 nan 0.000 0.552 377 R N 0.193 120.682 120.500 -0.017 0.000 2.399 377 R HA 0.416 4.757 4.340 0.001 0.000 0.324 377 R C 1.205 177.495 176.300 -0.016 0.000 1.030 377 R CA 1.256 57.346 56.100 -0.017 0.000 0.984 377 R CB -0.890 29.399 30.300 -0.019 0.000 0.961 377 R HN 1.228 nan 8.270 nan 0.000 0.433 378 G N 2.605 111.396 108.800 -0.014 0.000 2.611 378 G HA2 -0.318 3.643 3.960 0.001 0.000 0.208 378 G HA3 -0.318 3.643 3.960 0.001 0.000 0.208 378 G C 0.116 175.008 174.900 -0.014 0.000 1.201 378 G CA 0.098 45.190 45.100 -0.014 0.000 0.739 378 G HN 0.776 nan 8.290 nan 0.000 0.528 379 T N -0.979 113.567 114.554 -0.015 0.000 2.909 379 T HA 0.687 5.038 4.350 0.001 0.000 0.289 379 T C -0.167 174.523 174.700 -0.017 0.000 1.005 379 T CA 0.458 62.549 62.100 -0.015 0.000 1.084 379 T CB 2.248 71.108 68.868 -0.014 0.000 0.975 379 T HN 0.975 nan 8.240 nan 0.000 0.509 380 R N 1.501 121.990 120.500 -0.018 0.000 2.651 380 R HA 0.639 4.980 4.340 0.001 0.000 0.278 380 R C -1.107 175.178 176.300 -0.025 0.000 1.010 380 R CA -0.905 55.182 56.100 -0.022 0.000 0.896 380 R CB 1.425 31.711 30.300 -0.024 0.000 1.211 380 R HN 1.023 nan 8.270 nan 0.000 0.456 381 R N 1.187 121.669 120.500 -0.030 0.000 2.680 381 R HA 0.444 4.785 4.340 0.001 0.000 0.269 381 R C -1.675 174.596 176.300 -0.049 0.000 1.026 381 R CA -0.966 55.114 56.100 -0.035 0.000 0.889 381 R CB 2.101 32.384 30.300 -0.028 0.000 1.241 381 R HN 0.456 nan 8.270 nan 0.000 0.463 382 T N 2.264 116.785 114.554 -0.056 0.000 2.809 382 T HA 0.353 4.704 4.350 0.001 0.000 0.296 382 T C -0.323 174.327 174.700 -0.084 0.000 1.015 382 T CA -0.635 61.419 62.100 -0.077 0.000 0.954 382 T CB 1.148 69.972 68.868 -0.073 0.000 0.950 382 T HN 0.489 nan 8.240 nan 0.000 0.450 383 V N 2.637 122.482 119.914 -0.114 0.000 2.513 383 V HA 0.748 4.868 4.120 0.001 0.000 0.299 383 V C -2.930 173.066 176.094 -0.164 0.000 1.035 383 V CA -3.192 59.035 62.300 -0.121 0.000 0.889 383 V CB 1.277 33.031 31.823 -0.114 0.000 0.988 383 V HN 0.439 nan 8.190 nan 0.000 0.440 384 P HA 0.173 nan 4.420 nan 0.000 0.268 384 P C -0.205 176.998 177.300 -0.163 0.000 1.205 384 P CA -0.145 62.880 63.100 -0.124 0.000 0.771 384 P CB 0.385 32.047 31.700 -0.064 0.000 0.858 385 M N 3.812 123.304 119.600 -0.180 0.000 2.217 385 M HA 0.115 4.595 4.480 0.001 0.000 0.352 385 M C -0.281 176.016 176.300 -0.005 0.000 1.376 385 M CA 0.681 55.877 55.300 -0.173 0.000 1.107 385 M CB -0.015 32.515 32.600 -0.116 0.000 1.723 385 M HN 0.407 nan 8.290 nan 0.000 0.461 386 D N 2.522 122.933 120.400 0.018 0.000 2.781 386 D HA 0.177 4.817 4.640 0.001 0.000 0.295 386 D C 0.849 177.221 176.300 0.120 0.000 1.143 386 D CA -0.341 53.711 54.000 0.086 0.000 1.076 386 D CB 0.070 40.886 40.800 0.026 0.000 1.444 386 D HN 0.699 nan 8.370 nan 0.000 0.567 387 H N -1.394 117.770 119.070 0.157 0.000 2.457 387 H HA -0.114 4.442 4.556 0.002 0.000 0.297 387 H C 1.306 176.741 175.328 0.177 0.000 1.092 387 H CA 2.078 58.241 56.048 0.192 0.000 1.309 387 H CB -1.032 28.816 29.762 0.144 0.000 1.382 387 H HN 0.526 nan 8.280 nan 0.000 0.535 388 T N -2.504 111.850 114.554 -0.334 0.000 3.088 388 T HA -0.090 4.261 4.350 0.001 0.000 0.259 388 T C 1.672 176.313 174.700 -0.098 0.000 1.122 388 T CA 0.013 61.993 62.100 -0.200 0.000 1.095 388 T CB -0.861 67.839 68.868 -0.279 0.000 0.930 388 T HN 0.204 nan 8.240 nan 0.000 0.508 389 F N 1.698 121.476 119.950 -0.286 0.000 2.494 389 F HA 0.317 4.844 4.527 0.001 0.000 0.298 389 F C -0.196 175.177 175.800 -0.711 0.000 1.106 389 F CA -0.620 57.073 58.000 -0.512 0.000 1.452 389 F CB -0.181 38.423 39.000 -0.660 0.000 1.085 389 F HN 0.185 nan 8.300 nan 0.000 0.569 390 F N 0.854 120.789 119.950 -0.024 0.000 2.453 390 F HA 0.329 4.857 4.527 0.001 0.000 0.358 390 F C -1.798 173.990 175.800 -0.020 0.000 1.129 390 F CA -1.919 56.045 58.000 -0.060 0.000 1.200 390 F CB 0.519 39.542 39.000 0.039 0.000 1.431 390 F HN -0.221 nan 8.300 nan 0.000 0.503 391 P HA -0.022 nan 4.420 nan 0.000 0.218 391 P C 0.483 177.835 177.300 0.086 0.000 1.152 391 P CA 0.887 64.020 63.100 0.054 0.000 0.826 391 P CB 0.591 32.286 31.700 -0.008 0.000 0.790 392 S N -2.549 113.206 115.700 0.091 0.000 2.720 392 S HA 0.408 4.879 4.470 0.001 0.000 0.287 392 S C -1.551 173.135 174.600 0.143 0.000 1.168 392 S CA -0.834 57.432 58.200 0.111 0.000 0.832 392 S CB 0.072 63.321 63.200 0.081 0.000 1.166 392 S HN -0.078 nan 8.310 nan 0.000 0.493 393 Y N 2.978 123.302 120.300 0.040 0.000 2.605 393 Y HA 0.391 4.942 4.550 0.001 0.000 0.336 393 Y C 1.074 176.995 175.900 0.037 0.000 1.111 393 Y CA 0.660 58.780 58.100 0.033 0.000 1.422 393 Y CB -0.030 38.446 38.460 0.026 0.000 1.193 393 Y HN 0.799 nan 8.280 nan 0.000 0.526 394 R N 2.988 123.210 120.500 -0.464 0.000 3.656 394 R HA -0.225 4.116 4.340 0.001 0.000 0.297 394 R C -0.805 175.389 176.300 -0.175 0.000 1.166 394 R CA 1.033 56.865 56.100 -0.446 0.000 0.799 394 R CB -1.461 28.391 30.300 -0.746 0.000 1.285 394 R HN 0.787 nan 8.270 nan 0.000 0.477 395 K N 0.466 120.825 120.400 -0.067 0.000 2.498 395 K HA 0.428 4.749 4.320 0.001 0.000 0.254 395 K C -0.423 176.141 176.600 -0.060 0.000 0.933 395 K CA -0.223 56.032 56.287 -0.055 0.000 0.806 395 K CB 1.784 34.261 32.500 -0.038 0.000 1.301 395 K HN 0.098 nan 8.250 nan 0.000 0.432 396 T N -0.173 114.252 114.554 -0.215 0.000 2.888 396 T HA 0.404 4.754 4.350 0.001 0.000 0.288 396 T C -0.220 174.137 174.700 -0.572 0.000 1.063 396 T CA -0.866 60.878 62.100 -0.593 0.000 1.010 396 T CB 1.066 69.521 68.868 -0.689 0.000 1.214 396 T HN 0.366 nan 8.240 nan 0.000 0.533 397 L N 0.852 121.538 121.223 -0.896 0.000 3.001 397 L HA 0.457 4.798 4.340 0.001 0.000 0.234 397 L C -0.680 176.067 176.870 -0.205 0.000 1.321 397 L CA -0.100 54.487 54.840 -0.421 0.000 1.138 397 L CB -0.872 41.009 42.059 -0.297 0.000 1.503 397 L HN 0.504 nan 8.230 nan 0.000 0.487 398 L N 0.033 121.145 121.223 -0.186 0.000 2.289 398 L HA 0.482 4.823 4.340 0.001 0.000 0.285 398 L C 1.161 177.999 176.870 -0.055 0.000 1.049 398 L CA -0.597 54.218 54.840 -0.043 0.000 0.804 398 L CB 1.164 43.218 42.059 -0.009 0.000 1.195 398 L HN 0.312 nan 8.230 nan 0.000 0.428 399 G N 2.931 111.713 108.800 -0.031 0.000 2.699 399 G HA2 0.137 4.098 3.960 0.001 0.000 0.246 399 G HA3 0.137 4.098 3.960 0.001 0.000 0.246 399 G C -1.806 173.077 174.900 -0.027 0.000 1.219 399 G CA -0.781 44.302 45.100 -0.029 0.000 0.866 399 G HN 0.518 nan 8.290 nan 0.000 0.572 400 P HA 0.031 nan 4.420 nan 0.000 0.223 400 P C 0.923 178.210 177.300 -0.021 0.000 1.151 400 P CA 0.960 64.046 63.100 -0.023 0.000 0.787 400 P CB 0.340 32.030 31.700 -0.016 0.000 0.788 401 E N -0.958 119.230 120.200 -0.020 0.000 2.474 401 E HA 0.090 4.441 4.350 0.001 0.000 0.195 401 E C 0.292 176.880 176.600 -0.020 0.000 1.039 401 E CA 0.108 56.495 56.400 -0.021 0.000 0.881 401 E CB -0.019 29.667 29.700 -0.022 0.000 0.970 401 E HN 0.384 nan 8.360 nan 0.000 0.486 402 E N 0.580 120.769 120.200 -0.018 0.000 2.214 402 E HA 0.473 4.824 4.350 0.001 0.000 0.274 402 E C -0.384 176.208 176.600 -0.013 0.000 0.977 402 E CA -0.795 55.597 56.400 -0.013 0.000 0.827 402 E CB 1.598 31.294 29.700 -0.006 0.000 1.130 402 E HN 0.040 nan 8.360 nan 0.000 0.394 403 I N -1.149 119.414 120.570 -0.011 0.000 2.934 403 I HA 0.376 4.547 4.170 0.001 0.000 0.306 403 I C -1.134 174.982 176.117 -0.002 0.000 1.110 403 I CA -1.273 60.020 61.300 -0.011 0.000 1.019 403 I CB 0.997 38.983 38.000 -0.023 0.000 1.227 403 I HN 0.273 nan 8.210 nan 0.000 0.434 404 L N 3.648 124.874 121.223 0.005 0.000 2.313 404 L HA 0.346 4.687 4.340 0.001 0.000 0.282 404 L C 0.301 177.159 176.870 -0.020 0.000 1.092 404 L CA 0.171 55.009 54.840 -0.003 0.000 0.831 404 L CB 0.897 42.965 42.059 0.016 0.000 1.159 404 L HN 0.866 nan 8.230 nan 0.000 0.442 405 L N 3.870 125.074 121.223 -0.032 0.000 2.200 405 L HA 0.376 4.717 4.340 0.001 0.000 0.200 405 L C 0.574 177.421 176.870 -0.039 0.000 1.072 405 L CA 1.257 56.078 54.840 -0.032 0.000 0.787 405 L CB 0.079 42.118 42.059 -0.033 0.000 0.957 405 L HN 0.859 nan 8.230 nan 0.000 0.459 406 S N -1.726 113.937 115.700 -0.061 0.000 2.587 406 S HA 0.622 5.093 4.470 0.001 0.000 0.269 406 S C -1.125 173.407 174.600 -0.113 0.000 1.154 406 S CA -0.794 57.364 58.200 -0.071 0.000 0.824 406 S CB 1.268 64.427 63.200 -0.069 0.000 1.118 406 S HN -0.064 nan 8.310 nan 0.000 0.462 407 I N 1.122 121.620 120.570 -0.119 0.000 2.468 407 I HA 0.455 4.626 4.170 0.001 0.000 0.284 407 I C -0.378 175.645 176.117 -0.156 0.000 1.038 407 I CA -0.129 61.050 61.300 -0.201 0.000 1.083 407 I CB 1.862 39.675 38.000 -0.312 0.000 1.223 407 I HN 0.818 nan 8.210 nan 0.000 0.443 408 E N 6.792 126.887 120.200 -0.176 0.000 2.081 408 E HA 0.480 4.831 4.350 0.001 0.000 0.281 408 E C -0.879 175.641 176.600 -0.134 0.000 0.986 408 E CA -0.511 55.800 56.400 -0.148 0.000 0.796 408 E CB 0.869 30.485 29.700 -0.140 0.000 1.085 408 E HN 0.510 nan 8.360 nan 0.000 0.398 409 I N 7.638 128.169 120.570 -0.066 0.000 2.325 409 I HA 0.250 4.421 4.170 0.001 0.000 0.291 409 I C -1.954 174.190 176.117 0.044 0.000 1.019 409 I CA -2.055 59.258 61.300 0.021 0.000 1.302 409 I CB 0.929 39.027 38.000 0.162 0.000 1.401 409 I HN 0.345 nan 8.210 nan 0.000 0.485 410 P HA 0.156 nan 4.420 nan 0.000 0.281 410 P C -1.069 176.007 177.300 -0.374 0.000 1.249 410 P CA -0.326 62.668 63.100 -0.176 0.000 0.810 410 P CB 0.534 32.161 31.700 -0.122 0.000 1.008 411 Y N -0.070 120.114 120.300 -0.193 0.000 2.457 411 Y HA 0.105 4.656 4.550 0.001 0.000 0.341 411 Y C 1.697 177.411 175.900 -0.311 0.000 1.240 411 Y CA 0.268 58.147 58.100 -0.368 0.000 1.437 411 Y CB 0.133 38.483 38.460 -0.184 0.000 1.328 411 Y HN 0.317 nan 8.280 nan 0.000 0.588 412 S N 2.493 118.086 115.700 -0.177 0.000 2.585 412 S HA 0.630 5.101 4.470 0.001 0.000 0.277 412 S C -0.331 174.203 174.600 -0.110 0.000 1.241 412 S CA -1.205 56.902 58.200 -0.156 0.000 1.041 412 S CB 1.367 64.458 63.200 -0.181 0.000 0.987 412 S HN 0.618 nan 8.310 nan 0.000 0.512 413 R N 0.484 120.911 120.500 -0.121 0.000 2.541 413 R HA 0.446 4.786 4.340 0.001 0.000 0.254 413 R C -0.248 175.955 176.300 -0.162 0.000 1.130 413 R CA -0.846 55.187 56.100 -0.113 0.000 1.152 413 R CB 0.332 30.576 30.300 -0.094 0.000 1.222 413 R HN 0.629 nan 8.270 nan 0.000 0.579 414 E N 1.354 121.474 120.200 -0.133 0.000 2.392 414 E HA -0.038 4.313 4.350 0.001 0.000 0.264 414 E C -0.610 175.873 176.600 -0.195 0.000 1.024 414 E CA 0.683 56.996 56.400 -0.145 0.000 0.903 414 E CB 0.237 29.889 29.700 -0.080 0.000 0.963 414 E HN 0.499 nan 8.360 nan 0.000 0.432 415 D N 1.814 122.045 120.400 -0.283 0.000 2.981 415 D HA -0.232 4.409 4.640 0.001 0.000 0.223 415 D C -0.483 175.522 176.300 -0.491 0.000 1.151 415 D CA 0.839 54.667 54.000 -0.286 0.000 0.827 415 D CB -0.849 39.940 40.800 -0.018 0.000 1.101 415 D HN 0.521 nan 8.370 nan 0.000 0.426 416 E N -0.116 119.605 120.200 -0.798 0.000 2.218 416 E HA 0.519 4.870 4.350 0.001 0.000 0.263 416 E C -1.059 175.095 176.600 -0.744 0.000 0.879 416 E CA -0.525 55.514 56.400 -0.600 0.000 0.762 416 E CB 1.123 30.649 29.700 -0.289 0.000 1.166 416 E HN -0.052 nan 8.360 nan 0.000 0.415 417 F N 3.569 123.537 119.950 0.031 0.000 2.546 417 F HA 0.602 5.130 4.527 0.002 0.000 0.320 417 F C -0.628 175.322 175.800 0.250 0.000 1.076 417 F CA -1.047 57.013 58.000 0.099 0.000 0.928 417 F CB 1.617 40.636 39.000 0.032 0.000 1.189 417 F HN 0.378 nan 8.300 nan 0.000 0.465 418 F N 0.727 120.832 119.950 0.257 0.000 2.591 418 F HA 0.704 5.232 4.527 0.002 0.000 0.309 418 F C -0.895 174.917 175.800 0.020 0.000 1.098 418 F CA -0.277 57.776 58.000 0.088 0.000 0.937 418 F CB 1.881 40.864 39.000 -0.027 0.000 1.250 418 F HN 0.386 nan 8.300 nan 0.000 0.447 419 S N 2.849 118.132 115.700 -0.694 0.000 2.569 419 S HA 0.941 5.411 4.470 0.001 0.000 0.280 419 S C -1.364 172.622 174.600 -1.023 0.000 1.111 419 S CA -0.614 57.203 58.200 -0.639 0.000 0.887 419 S CB 1.865 64.817 63.200 -0.413 0.000 1.095 419 S HN 0.893 nan 8.310 nan 0.000 0.476 420 A N 1.901 124.184 122.820 -0.895 0.000 2.422 420 A HA 0.902 5.223 4.320 0.001 0.000 0.302 420 A C -1.595 175.364 177.584 -1.041 0.000 1.041 420 A CA -0.547 51.032 52.037 -0.764 0.000 0.708 420 A CB 0.699 19.523 19.000 -0.294 0.000 1.257 420 A HN 0.606 nan 8.150 nan 0.000 0.414 421 F N 0.955 120.627 119.950 -0.465 0.000 2.603 421 F HA 0.704 5.232 4.527 0.002 0.000 0.317 421 F C 0.304 175.760 175.800 -0.573 0.000 1.066 421 F CA -0.582 57.017 58.000 -0.669 0.000 0.941 421 F CB 2.603 40.767 39.000 -1.394 0.000 1.291 421 F HN 0.646 nan 8.300 nan 0.000 0.472 422 K N 0.808 121.118 120.400 -0.151 0.000 2.502 422 K HA 0.394 4.715 4.320 0.001 0.000 0.257 422 K C -1.357 175.441 176.600 0.330 0.000 0.938 422 K CA -1.084 55.250 56.287 0.079 0.000 0.819 422 K CB 2.353 34.906 32.500 0.088 0.000 1.333 422 K HN 0.727 nan 8.250 nan 0.000 0.434 423 Q N 1.405 121.448 119.800 0.406 0.000 2.283 423 Q HA -0.005 4.336 4.340 0.001 0.000 0.301 423 Q C 0.797 176.972 176.000 0.292 0.000 1.063 423 Q CA 0.648 56.663 55.803 0.353 0.000 0.952 423 Q CB 1.032 29.910 28.738 0.233 0.000 1.166 423 Q HN 0.813 nan 8.270 nan 0.000 0.381 424 A N 3.568 126.577 122.820 0.315 0.000 1.829 424 A HA -0.134 4.187 4.320 0.001 0.000 0.216 424 A C 0.741 178.429 177.584 0.174 0.000 1.207 424 A CA 1.414 53.597 52.037 0.242 0.000 0.622 424 A CB -1.064 18.070 19.000 0.223 0.000 0.846 424 A HN 0.912 nan 8.150 nan 0.000 0.447 425 S N 0.341 116.152 115.700 0.185 0.000 2.546 425 S HA 0.315 4.786 4.470 0.001 0.000 0.290 425 S C 0.047 174.722 174.600 0.125 0.000 1.262 425 S CA -0.217 58.062 58.200 0.133 0.000 1.083 425 S CB 0.317 63.600 63.200 0.139 0.000 0.859 425 S HN 0.680 nan 8.310 nan 0.000 0.495 426 R N 2.231 122.771 120.500 0.067 0.000 2.803 426 R HA 0.561 4.902 4.340 0.001 0.000 0.276 426 R C 0.354 176.667 176.300 0.022 0.000 0.978 426 R CA -1.038 55.089 56.100 0.046 0.000 0.939 426 R CB 1.176 31.487 30.300 0.019 0.000 1.179 426 R HN 0.866 nan 8.270 nan 0.000 0.472 427 R N 1.466 121.976 120.500 0.017 0.000 2.658 427 R HA 0.187 4.528 4.340 0.001 0.000 0.223 427 R C -0.758 175.541 176.300 -0.001 0.000 0.985 427 R CA -0.006 56.098 56.100 0.006 0.000 1.290 427 R CB 0.855 31.164 30.300 0.016 0.000 1.723 427 R HN 0.705 nan 8.270 nan 0.000 0.527 428 E N 0.554 120.756 120.200 0.004 0.000 2.281 428 E HA 0.194 4.545 4.350 0.001 0.000 0.262 428 E C -0.568 176.030 176.600 -0.003 0.000 0.933 428 E CA -0.682 55.717 56.400 -0.001 0.000 0.809 428 E CB 1.915 31.618 29.700 0.005 0.000 1.242 428 E HN 0.004 nan 8.360 nan 0.000 0.418 429 D N 0.868 121.266 120.400 -0.004 0.000 2.097 429 D HA -0.133 4.508 4.640 0.001 0.000 0.197 429 D C 0.750 177.057 176.300 0.013 0.000 0.984 429 D CA 1.474 55.469 54.000 -0.008 0.000 0.826 429 D CB 0.115 40.908 40.800 -0.011 0.000 0.973 429 D HN 0.446 nan 8.370 nan 0.000 0.460 430 D N -0.260 120.166 120.400 0.043 0.000 2.673 430 D HA 0.109 4.750 4.640 0.001 0.000 0.278 430 D C 0.357 176.699 176.300 0.071 0.000 1.393 430 D CA -0.355 53.683 54.000 0.064 0.000 0.805 430 D CB -0.572 40.293 40.800 0.108 0.000 1.110 430 D HN 0.345 nan 8.370 nan 0.000 0.476 431 I N -5.382 115.214 120.570 0.044 0.000 3.074 431 I HA 0.780 4.951 4.170 0.001 0.000 0.310 431 I C 0.356 176.492 176.117 0.032 0.000 1.153 431 I CA -1.033 60.288 61.300 0.037 0.000 0.993 431 I CB 2.330 40.339 38.000 0.016 0.000 1.237 431 I HN -0.122 nan 8.210 nan 0.000 0.443 432 A N 1.605 124.445 122.820 0.032 0.000 2.899 432 A HA -0.201 4.120 4.320 0.001 0.000 0.257 432 A C 0.333 177.951 177.584 0.056 0.000 1.335 432 A CA 1.107 53.166 52.037 0.036 0.000 0.924 432 A CB -1.881 17.141 19.000 0.036 0.000 1.105 432 A HN 0.779 nan 8.150 nan 0.000 0.765 433 K N 0.968 121.404 120.400 0.059 0.000 2.281 433 K HA 0.510 4.831 4.320 0.001 0.000 0.272 433 K C -0.222 176.435 176.600 0.094 0.000 1.048 433 K CA -0.375 55.961 56.287 0.080 0.000 0.898 433 K CB 1.048 33.590 32.500 0.070 0.000 1.128 433 K HN 0.230 nan 8.250 nan 0.000 0.460 434 V N 3.551 123.527 119.914 0.103 0.000 2.521 434 V HA 0.114 4.235 4.120 0.001 0.000 0.286 434 V C 0.512 176.784 176.094 0.297 0.000 1.034 434 V CA 0.210 62.620 62.300 0.182 0.000 1.045 434 V CB 1.118 33.012 31.823 0.118 0.000 0.974 434 V HN 0.792 nan 8.190 nan 0.000 0.480 435 T N 4.727 119.440 114.554 0.264 0.000 2.993 435 T HA 0.623 4.974 4.350 0.001 0.000 0.312 435 T C -0.799 173.954 174.700 0.089 0.000 1.115 435 T CA -0.342 61.846 62.100 0.148 0.000 1.027 435 T CB 0.918 69.825 68.868 0.064 0.000 1.116 435 T HN 1.089 nan 8.240 nan 0.000 0.464 436 C N 1.644 120.899 119.300 -0.075 0.000 3.241 436 C HA 1.051 5.512 4.460 0.001 0.000 0.312 436 C C 0.254 175.050 174.990 -0.323 0.000 1.350 436 C CA -0.665 58.193 59.018 -0.267 0.000 1.415 436 C CB 0.970 28.408 27.740 -0.504 0.000 1.770 436 C HN 1.150 nan 8.230 nan 0.000 0.466 437 G N 1.144 109.721 108.800 -0.372 0.000 2.513 437 G HA2 0.711 4.671 3.960 0.001 0.000 0.317 437 G HA3 0.711 4.671 3.960 0.001 0.000 0.317 437 G C -1.221 173.281 174.900 -0.663 0.000 1.277 437 G CA -0.659 44.162 45.100 -0.464 0.000 0.955 437 G HN 0.835 nan 8.290 nan 0.000 0.484 438 M N 2.156 121.061 119.600 -1.158 0.000 2.151 438 M HA 0.436 4.916 4.480 0.001 0.000 0.290 438 M C -0.465 175.144 176.300 -1.151 0.000 0.965 438 M CA -0.613 54.018 55.300 -1.115 0.000 0.930 438 M CB 2.899 34.592 32.600 -1.512 0.000 1.560 438 M HN 0.435 nan 8.290 nan 0.000 0.438 439 R N 2.446 122.711 120.500 -0.391 0.000 2.513 439 R HA 0.759 5.100 4.340 0.001 0.000 0.301 439 R C -2.049 174.379 176.300 0.214 0.000 0.968 439 R CA -0.513 55.614 56.100 0.044 0.000 0.872 439 R CB 2.371 32.801 30.300 0.217 0.000 1.177 439 R HN 0.590 nan 8.270 nan 0.000 0.444 440 V N 6.446 126.499 119.914 0.232 0.000 2.487 440 V HA 0.486 4.606 4.120 0.001 0.000 0.298 440 V C -1.331 174.573 176.094 -0.318 0.000 1.028 440 V CA -0.871 61.370 62.300 -0.097 0.000 0.860 440 V CB 1.772 33.323 31.823 -0.454 0.000 0.991 440 V HN 0.692 nan 8.190 nan 0.000 0.427 441 L N 7.569 128.599 121.223 -0.322 0.000 2.305 441 L HA 0.661 5.002 4.340 0.001 0.000 0.284 441 L C -0.870 175.795 176.870 -0.343 0.000 1.013 441 L CA 0.164 54.818 54.840 -0.311 0.000 0.819 441 L CB 1.180 43.151 42.059 -0.147 0.000 1.227 441 L HN 0.570 nan 8.230 nan 0.000 0.417 442 F N 2.685 122.584 119.950 -0.084 0.000 2.371 442 F HA 0.403 4.931 4.527 0.002 0.000 0.329 442 F C 0.834 176.599 175.800 -0.059 0.000 1.107 442 F CA -0.633 57.330 58.000 -0.061 0.000 1.137 442 F CB 0.659 39.628 39.000 -0.051 0.000 1.214 442 F HN 0.413 nan 8.300 nan 0.000 0.536 443 Q N 1.975 121.874 119.800 0.164 0.000 2.386 443 Q HA 0.088 4.429 4.340 0.001 0.000 0.282 443 Q C -2.293 173.753 176.000 0.078 0.000 1.050 443 Q CA -1.471 54.379 55.803 0.077 0.000 0.918 443 Q CB -0.036 28.727 28.738 0.042 0.000 1.266 443 Q HN 0.185 nan 8.270 nan 0.000 0.423 444 P HA -0.005 nan 4.420 nan 0.000 0.264 444 P C 0.652 177.968 177.300 0.027 0.000 1.193 444 P CA 0.908 64.025 63.100 0.028 0.000 0.763 444 P CB 0.353 32.061 31.700 0.014 0.000 0.810 445 G N 1.915 110.727 108.800 0.021 0.000 2.228 445 G HA2 -0.278 3.683 3.960 0.001 0.000 0.270 445 G HA3 -0.278 3.683 3.960 0.001 0.000 0.270 445 G C 0.453 175.351 174.900 -0.003 0.000 0.976 445 G CA 0.727 45.834 45.100 0.012 0.000 0.636 445 G HN 0.851 nan 8.290 nan 0.000 0.542 446 S N -0.945 114.753 115.700 -0.002 0.000 2.747 446 S HA 0.772 5.243 4.470 0.001 0.000 0.300 446 S C 0.901 175.371 174.600 -0.216 0.000 1.121 446 S CA -0.246 57.940 58.200 -0.024 0.000 0.995 446 S CB 1.427 64.652 63.200 0.042 0.000 1.113 446 S HN 0.306 nan 8.310 nan 0.000 0.547 447 M N 0.926 120.410 119.600 -0.194 0.000 2.655 447 M HA 0.280 4.760 4.480 0.001 0.000 0.311 447 M C 0.212 176.494 176.300 -0.030 0.000 1.229 447 M CA -0.062 54.970 55.300 -0.447 0.000 0.972 447 M CB -0.094 32.441 32.600 -0.108 0.000 1.366 447 M HN 0.713 nan 8.290 nan 0.000 0.500 448 Q N 1.770 121.560 119.800 -0.016 0.000 2.290 448 Q HA 0.385 4.726 4.340 0.001 0.000 0.259 448 Q C -0.874 175.233 176.000 0.178 0.000 0.941 448 Q CA -0.460 55.204 55.803 -0.231 0.000 0.912 448 Q CB 1.903 30.277 28.738 -0.606 0.000 1.244 448 Q HN 0.161 nan 8.270 nan 0.000 0.441 449 V N 5.485 125.510 119.914 0.185 0.000 2.485 449 V HA -0.051 4.070 4.120 0.001 0.000 0.287 449 V C 1.106 177.220 176.094 0.034 0.000 1.022 449 V CA 0.634 63.011 62.300 0.128 0.000 1.067 449 V CB 0.877 32.805 31.823 0.175 0.000 0.967 449 V HN 0.882 nan 8.190 nan 0.000 0.479 450 K N 3.848 124.246 120.400 -0.004 0.000 2.190 450 K HA 0.166 4.487 4.320 0.001 0.000 0.202 450 K C 0.304 176.900 176.600 -0.008 0.000 1.045 450 K CA 0.553 56.837 56.287 -0.005 0.000 0.976 450 K CB 0.510 33.006 32.500 -0.007 0.000 0.849 450 K HN 0.851 nan 8.250 nan 0.000 0.468 451 E N 0.242 120.422 120.200 -0.034 0.000 2.367 451 E HA 0.425 4.776 4.350 0.001 0.000 0.273 451 E C -1.823 174.777 176.600 0.001 0.000 0.903 451 E CA -0.928 55.469 56.400 -0.005 0.000 0.764 451 E CB 2.535 32.233 29.700 -0.004 0.000 1.252 451 E HN -0.019 nan 8.360 nan 0.000 0.446 452 L N 1.278 122.539 121.223 0.063 0.000 2.516 452 L HA 0.707 5.048 4.340 0.001 0.000 0.267 452 L C -1.891 175.053 176.870 0.123 0.000 0.957 452 L CA -0.244 54.677 54.840 0.135 0.000 0.860 452 L CB 1.806 43.993 42.059 0.213 0.000 1.265 452 L HN 0.750 nan 8.230 nan 0.000 0.403 453 A N 5.853 128.746 122.820 0.121 0.000 2.343 453 A HA 0.911 5.232 4.320 0.001 0.000 0.316 453 A C -1.586 176.020 177.584 0.036 0.000 1.104 453 A CA -0.452 51.635 52.037 0.082 0.000 0.768 453 A CB 1.099 20.148 19.000 0.081 0.000 1.213 453 A HN 0.645 nan 8.150 nan 0.000 0.456 454 L N 1.917 123.156 121.223 0.027 0.000 2.446 454 L HA 0.525 4.866 4.340 0.001 0.000 0.268 454 L C -1.033 175.786 176.870 -0.085 0.000 0.975 454 L CA -0.430 54.367 54.840 -0.072 0.000 0.848 454 L CB 1.583 43.678 42.059 0.060 0.000 1.225 454 L HN 0.688 nan 8.230 nan 0.000 0.410 455 C N 1.613 120.766 119.300 -0.245 0.000 2.634 455 C HA 0.767 5.228 4.460 0.001 0.000 0.313 455 C C -0.692 174.119 174.990 -0.297 0.000 1.198 455 C CA -1.142 57.814 59.018 -0.103 0.000 1.605 455 C CB 1.202 28.953 27.740 0.018 0.000 2.196 455 C HN 0.601 nan 8.230 nan 0.000 0.486 456 Y N 0.085 120.413 120.300 0.046 0.000 2.457 456 Y HA 0.615 5.166 4.550 0.001 0.000 0.343 456 Y C 0.613 176.526 175.900 0.023 0.000 0.994 456 Y CA -0.154 57.974 58.100 0.045 0.000 1.031 456 Y CB 2.032 40.526 38.460 0.056 0.000 1.246 456 Y HN 0.938 nan 8.280 nan 0.000 0.449 457 G N -0.082 108.816 108.800 0.164 0.000 2.461 457 G HA2 0.460 4.420 3.960 0.001 0.000 0.329 457 G HA3 0.460 4.420 3.960 0.001 0.000 0.329 457 G C 0.627 175.595 174.900 0.114 0.000 1.170 457 G CA -0.458 44.696 45.100 0.090 0.000 0.935 457 G HN 1.303 nan 8.290 nan 0.000 0.492 458 G N -0.381 108.460 108.800 0.068 0.000 2.153 458 G HA2 -0.231 3.730 3.960 0.001 0.000 0.252 458 G HA3 -0.231 3.730 3.960 0.001 0.000 0.252 458 G C 0.870 175.791 174.900 0.034 0.000 0.994 458 G CA 0.900 46.034 45.100 0.056 0.000 0.698 458 G HN 0.488 nan 8.290 nan 0.000 0.521 459 M N -0.972 118.647 119.600 0.032 0.000 2.279 459 M HA 0.601 5.082 4.480 0.001 0.000 0.306 459 M C 0.951 177.250 176.300 -0.002 0.000 0.965 459 M CA 0.854 56.147 55.300 -0.011 0.000 1.038 459 M CB 0.335 32.904 32.600 -0.052 0.000 1.636 459 M HN 0.971 nan 8.290 nan 0.000 0.574 460 A N 0.660 123.493 122.820 0.021 0.000 2.593 460 A HA 0.533 4.854 4.320 0.001 0.000 0.304 460 A C -0.574 177.033 177.584 0.039 0.000 1.233 460 A CA -0.225 51.827 52.037 0.025 0.000 0.661 460 A CB 0.169 19.192 19.000 0.040 0.000 1.338 460 A HN 0.237 nan 8.150 nan 0.000 0.495 461 D N -0.032 120.400 120.400 0.054 0.000 2.324 461 D HA 0.118 4.759 4.640 0.001 0.000 0.235 461 D C 0.483 176.889 176.300 0.177 0.000 1.095 461 D CA 0.269 54.337 54.000 0.113 0.000 0.871 461 D CB -0.187 40.659 40.800 0.077 0.000 0.906 461 D HN 0.673 nan 8.370 nan 0.000 0.522 462 R N -2.414 118.140 120.500 0.090 0.000 2.733 462 R HA 0.387 4.728 4.340 0.001 0.000 0.272 462 R C -1.213 175.071 176.300 -0.026 0.000 1.029 462 R CA -0.813 55.298 56.100 0.018 0.000 0.888 462 R CB -0.235 30.105 30.300 0.067 0.000 1.251 462 R HN -0.222 nan 8.270 nan 0.000 0.464 463 T N 2.716 117.162 114.554 -0.179 0.000 2.867 463 T HA 0.290 4.640 4.350 0.001 0.000 0.297 463 T C 0.478 175.226 174.700 0.080 0.000 0.989 463 T CA 0.067 62.102 62.100 -0.109 0.000 1.159 463 T CB -0.326 68.349 68.868 -0.322 0.000 0.928 463 T HN 0.421 nan 8.240 nan 0.000 0.538 464 I N -0.568 120.084 120.570 0.137 0.000 2.730 464 I HA 0.762 4.933 4.170 0.001 0.000 0.298 464 I C -0.282 175.954 176.117 0.198 0.000 1.089 464 I CA -0.995 60.412 61.300 0.178 0.000 1.041 464 I CB 2.404 40.486 38.000 0.137 0.000 1.235 464 I HN 0.419 nan 8.210 nan 0.000 0.423 465 S N 3.290 119.100 115.700 0.184 0.000 2.489 465 S HA 0.692 5.163 4.470 0.001 0.000 0.291 465 S C 0.219 174.885 174.600 0.110 0.000 1.151 465 S CA -0.477 57.813 58.200 0.150 0.000 1.082 465 S CB 1.280 64.562 63.200 0.136 0.000 1.019 465 S HN 0.890 nan 8.310 nan 0.000 0.492 466 A N 6.110 129.015 122.820 0.142 0.000 2.981 466 A HA 0.332 4.653 4.320 0.001 0.000 0.280 466 A C 0.981 178.584 177.584 0.031 0.000 1.743 466 A CA -0.211 51.879 52.037 0.089 0.000 1.430 466 A CB -0.763 18.316 19.000 0.132 0.000 1.085 466 A HN 0.957 nan 8.150 nan 0.000 0.597 467 L N 0.437 121.654 121.223 -0.011 0.000 2.127 467 L HA -0.049 4.292 4.340 0.001 0.000 0.203 467 L C 2.121 178.972 176.870 -0.031 0.000 1.080 467 L CA 0.626 55.440 54.840 -0.043 0.000 0.768 467 L CB -0.223 41.752 42.059 -0.139 0.000 0.924 467 L HN 0.429 nan 8.230 nan 0.000 0.444 468 K N -0.037 120.343 120.400 -0.033 0.000 2.020 468 K HA -0.159 4.162 4.320 0.001 0.000 0.212 468 K C 2.018 178.607 176.600 -0.018 0.000 1.050 468 K CA 2.004 58.278 56.287 -0.023 0.000 0.929 468 K CB -1.208 31.277 32.500 -0.023 0.000 0.714 468 K HN 0.279 nan 8.250 nan 0.000 0.443 469 T N 0.981 115.521 114.554 -0.025 0.000 2.708 469 T HA -0.130 4.221 4.350 0.001 0.000 0.266 469 T C 2.040 176.724 174.700 -0.027 0.000 1.037 469 T CA 2.268 64.345 62.100 -0.039 0.000 1.146 469 T CB -0.530 68.299 68.868 -0.065 0.000 0.865 469 T HN 0.563 nan 8.240 nan 0.000 0.435 470 T N -0.056 114.495 114.554 -0.004 0.000 2.985 470 T HA -0.017 4.334 4.350 0.001 0.000 0.266 470 T C 1.994 176.718 174.700 0.039 0.000 1.076 470 T CA 0.859 62.977 62.100 0.030 0.000 1.135 470 T CB -0.269 68.635 68.868 0.059 0.000 0.890 470 T HN 0.136 nan 8.240 nan 0.000 0.480 471 Q N 1.803 121.616 119.800 0.023 0.000 2.061 471 Q HA -0.043 4.298 4.340 0.001 0.000 0.204 471 Q C 2.168 178.185 176.000 0.028 0.000 0.984 471 Q CA 1.782 57.600 55.803 0.024 0.000 0.846 471 Q CB -0.478 28.267 28.738 0.012 0.000 0.902 471 Q HN 0.518 nan 8.270 nan 0.000 0.421 472 K N -0.447 119.965 120.400 0.020 0.000 2.293 472 K HA -0.159 4.162 4.320 0.001 0.000 0.204 472 K C 1.661 178.286 176.600 0.041 0.000 1.045 472 K CA 1.319 57.620 56.287 0.023 0.000 0.933 472 K CB 0.125 32.631 32.500 0.009 0.000 0.736 472 K HN 0.253 nan 8.250 nan 0.000 0.463 473 Q N -0.096 119.737 119.800 0.056 0.000 2.319 473 Q HA 0.132 4.473 4.340 0.001 0.000 0.202 473 Q C -0.068 175.989 176.000 0.096 0.000 0.896 473 Q CA 0.127 55.984 55.803 0.090 0.000 0.942 473 Q CB 0.356 29.168 28.738 0.124 0.000 1.083 473 Q HN 0.312 nan 8.270 nan 0.000 0.510 474 L N 2.424 123.688 121.223 0.068 0.000 2.615 474 L HA -0.066 4.275 4.340 0.001 0.000 0.271 474 L C 0.860 177.752 176.870 0.037 0.000 1.183 474 L CA 0.783 55.654 54.840 0.051 0.000 0.933 474 L CB -0.197 41.885 42.059 0.039 0.000 1.199 474 L HN 0.375 nan 8.230 nan 0.000 0.487 475 S N 0.954 116.661 115.700 0.010 0.000 2.659 475 S HA -0.170 4.301 4.470 0.001 0.000 0.264 475 S C 0.178 174.729 174.600 -0.081 0.000 1.310 475 S CA 0.785 58.957 58.200 -0.046 0.000 1.262 475 S CB -1.060 62.138 63.200 -0.004 0.000 1.548 475 S HN 0.636 nan 8.310 nan 0.000 0.657 476 K N 0.902 121.308 120.400 0.010 0.000 2.107 476 K HA 0.797 5.118 4.320 0.001 0.000 0.251 476 K C 0.058 176.683 176.600 0.041 0.000 1.012 476 K CA -0.291 56.058 56.287 0.102 0.000 0.920 476 K CB 0.112 32.711 32.500 0.165 0.000 1.033 476 K HN 0.260 nan 8.250 nan 0.000 0.478 477 F N 0.032 120.111 119.950 0.216 0.000 2.403 477 F HA 0.253 4.781 4.527 0.002 0.000 0.326 477 F C 0.311 176.319 175.800 0.347 0.000 1.081 477 F CA -0.463 57.695 58.000 0.264 0.000 1.041 477 F CB 0.790 39.890 39.000 0.167 0.000 1.234 477 F HN 0.386 nan 8.300 nan 0.000 0.503 478 W N 5.335 126.844 121.300 0.348 0.000 1.864 478 W HA 0.153 4.814 4.660 0.001 0.000 0.425 478 W C -0.940 175.735 176.519 0.259 0.000 0.791 478 W CA -0.287 57.236 57.345 0.298 0.000 1.650 478 W CB -0.321 29.257 29.460 0.196 0.000 1.791 478 W HN 0.692 nan 8.180 nan 0.000 0.266 479 N N -0.365 118.493 118.700 0.264 0.000 3.038 479 N HA 0.140 4.881 4.740 0.001 0.000 0.307 479 N C 0.413 176.041 175.510 0.195 0.000 1.441 479 N CA -0.618 52.576 53.050 0.240 0.000 0.772 479 N CB 0.451 39.045 38.487 0.179 0.000 1.651 479 N HN -0.049 nan 8.380 nan 0.000 0.593 480 E N -0.976 119.307 120.200 0.139 0.000 2.209 480 E HA -0.143 4.208 4.350 0.001 0.000 0.196 480 E C 1.811 178.381 176.600 -0.050 0.000 0.993 480 E CA 2.265 58.670 56.400 0.008 0.000 0.819 480 E CB -0.204 29.517 29.700 0.035 0.000 0.745 480 E HN 0.644 nan 8.360 nan 0.000 0.477 481 K N 0.328 120.732 120.400 0.006 0.000 2.076 481 K HA 0.020 4.340 4.320 0.001 0.000 0.204 481 K C 1.976 178.571 176.600 -0.008 0.000 1.051 481 K CA 1.126 57.415 56.287 0.003 0.000 0.949 481 K CB -1.011 31.512 32.500 0.039 0.000 0.726 481 K HN 0.280 nan 8.250 nan 0.000 0.443 482 L N -0.070 121.159 121.223 0.009 0.000 2.046 482 L HA -0.067 4.273 4.340 0.001 0.000 0.208 482 L C 2.549 179.378 176.870 -0.068 0.000 1.077 482 L CA 1.488 56.323 54.840 -0.009 0.000 0.747 482 L CB -0.179 41.888 42.059 0.013 0.000 0.896 482 L HN 0.390 nan 8.230 nan 0.000 0.432 483 L N 0.063 121.163 121.223 -0.205 0.000 1.990 483 L HA -0.310 4.031 4.340 0.001 0.000 0.213 483 L C 2.608 179.410 176.870 -0.113 0.000 1.072 483 L CA 2.557 57.226 54.840 -0.285 0.000 0.755 483 L CB -0.878 40.733 42.059 -0.746 0.000 0.889 483 L HN 0.611 nan 8.230 nan 0.000 0.432 484 Q N -1.139 118.589 119.800 -0.120 0.000 2.050 484 Q HA -0.239 4.102 4.340 0.001 0.000 0.202 484 Q C 1.753 177.712 176.000 -0.068 0.000 0.980 484 Q CA 2.185 57.936 55.803 -0.087 0.000 0.840 484 Q CB -0.273 28.422 28.738 -0.073 0.000 0.898 484 Q HN 0.550 nan 8.270 nan 0.000 0.424 485 D N -0.114 120.252 120.400 -0.057 0.000 2.144 485 D HA -0.110 4.531 4.640 0.001 0.000 0.200 485 D C 2.014 178.262 176.300 -0.086 0.000 0.978 485 D CA 1.145 55.114 54.000 -0.053 0.000 0.833 485 D CB -0.062 40.723 40.800 -0.026 0.000 0.961 485 D HN 0.178 nan 8.370 nan 0.000 0.470 486 V N 0.451 120.289 119.914 -0.127 0.000 2.358 486 V HA -0.237 3.884 4.120 0.001 0.000 0.246 486 V C 2.606 178.565 176.094 -0.225 0.000 1.047 486 V CA 1.162 63.300 62.300 -0.269 0.000 1.035 486 V CB -0.407 31.022 31.823 -0.656 0.000 0.658 486 V HN 0.292 nan 8.190 nan 0.000 0.452 487 C N 0.255 119.481 119.300 -0.124 0.000 2.425 487 C HA -0.082 4.379 4.460 0.001 0.000 0.277 487 C C 3.088 178.028 174.990 -0.084 0.000 1.280 487 C CA 0.681 59.653 59.018 -0.077 0.000 1.744 487 C CB -1.369 26.346 27.740 -0.042 0.000 1.989 487 C HN 0.629 nan 8.230 nan 0.000 0.491 488 A N 1.031 123.803 122.820 -0.079 0.000 1.883 488 A HA 0.009 4.330 4.320 0.001 0.000 0.217 488 A C 2.420 179.962 177.584 -0.071 0.000 1.186 488 A CA 2.252 54.248 52.037 -0.068 0.000 0.624 488 A CB -1.343 17.624 19.000 -0.055 0.000 0.822 488 A HN 0.543 nan 8.150 nan 0.000 0.444 489 G N -0.297 108.454 108.800 -0.081 0.000 2.421 489 G HA2 -0.167 3.794 3.960 0.001 0.000 0.216 489 G HA3 -0.167 3.794 3.960 0.001 0.000 0.216 489 G C 1.581 176.430 174.900 -0.084 0.000 1.171 489 G CA 1.069 46.123 45.100 -0.077 0.000 0.775 489 G HN 0.430 nan 8.290 nan 0.000 0.543 490 L N 0.720 121.879 121.223 -0.107 0.000 2.046 490 L HA -0.051 4.290 4.340 0.001 0.000 0.208 490 L C 3.425 180.224 176.870 -0.119 0.000 1.077 490 L CA 0.992 55.762 54.840 -0.117 0.000 0.747 490 L CB -0.453 41.532 42.059 -0.122 0.000 0.896 490 L HN 0.302 nan 8.230 nan 0.000 0.432 491 A N -0.623 122.137 122.820 -0.101 0.000 1.978 491 A HA -0.265 4.056 4.320 0.001 0.000 0.220 491 A C 2.281 179.817 177.584 -0.081 0.000 1.170 491 A CA 2.131 54.112 52.037 -0.092 0.000 0.636 491 A CB -0.374 18.580 19.000 -0.077 0.000 0.810 491 A HN 0.522 nan 8.150 nan 0.000 0.448 492 E N -1.183 118.974 120.200 -0.072 0.000 2.132 492 E HA -0.066 4.285 4.350 0.001 0.000 0.193 492 E C 1.996 178.563 176.600 -0.056 0.000 0.951 492 E CA 0.580 56.945 56.400 -0.058 0.000 0.843 492 E CB -0.062 29.609 29.700 -0.048 0.000 0.807 492 E HN 0.709 nan 8.360 nan 0.000 0.467 493 E N 0.337 120.501 120.200 -0.060 0.000 2.204 493 E HA -0.105 4.246 4.350 0.001 0.000 0.194 493 E C 1.332 177.896 176.600 -0.060 0.000 0.989 493 E CA 0.614 56.984 56.400 -0.051 0.000 0.824 493 E CB 0.204 29.878 29.700 -0.044 0.000 0.756 493 E HN 0.259 nan 8.360 nan 0.000 0.477 494 L N 0.797 121.964 121.223 -0.093 0.000 2.818 494 L HA 0.238 4.578 4.340 0.001 0.000 0.243 494 L C 0.668 177.476 176.870 -0.103 0.000 1.185 494 L CA -0.554 54.216 54.840 -0.116 0.000 0.988 494 L CB 0.715 42.644 42.059 -0.217 0.000 1.292 494 L HN -0.091 nan 8.230 nan 0.000 0.519 495 S N 1.600 117.253 115.700 -0.079 0.000 2.537 495 S HA 0.284 4.755 4.470 0.001 0.000 0.286 495 S C -0.007 174.560 174.600 -0.055 0.000 1.299 495 S CA -0.272 57.887 58.200 -0.067 0.000 1.067 495 S CB 0.163 63.331 63.200 -0.053 0.000 0.864 495 S HN 0.212 nan 8.310 nan 0.000 0.494 496 L N 4.939 126.130 121.223 -0.054 0.000 2.289 496 L HA 0.371 4.712 4.340 0.001 0.000 0.285 496 L C 0.825 177.675 176.870 -0.033 0.000 1.049 496 L CA -0.717 54.098 54.840 -0.042 0.000 0.804 496 L CB 1.547 43.580 42.059 -0.043 0.000 1.195 496 L HN 0.782 nan 8.230 nan 0.000 0.428 497 S N 2.449 118.133 115.700 -0.027 0.000 2.579 497 S HA 0.202 4.673 4.470 0.001 0.000 0.275 497 S C -1.819 172.769 174.600 -0.020 0.000 1.345 497 S CA -0.967 57.219 58.200 -0.023 0.000 1.031 497 S CB 0.860 64.048 63.200 -0.020 0.000 0.892 497 S HN 0.450 nan 8.310 nan 0.000 0.529 498 P HA -0.051 nan 4.420 nan 0.000 0.220 498 P C 0.505 177.797 177.300 -0.014 0.000 1.148 498 P CA 1.184 64.275 63.100 -0.015 0.000 0.803 498 P CB -0.185 31.507 31.700 -0.014 0.000 0.782 499 D N -1.033 119.358 120.400 -0.015 0.000 2.370 499 D HA 0.155 4.796 4.640 0.001 0.000 0.230 499 D C 0.258 176.547 176.300 -0.018 0.000 1.143 499 D CA -0.589 53.402 54.000 -0.015 0.000 0.834 499 D CB -0.821 39.970 40.800 -0.015 0.000 0.944 499 D HN -0.012 nan 8.370 nan 0.000 0.504 500 A N 1.209 124.018 122.820 -0.018 0.000 2.462 500 A HA 0.417 4.738 4.320 0.001 0.000 0.243 500 A C -2.167 175.405 177.584 -0.020 0.000 1.076 500 A CA -1.061 50.964 52.037 -0.021 0.000 0.773 500 A CB -0.173 18.814 19.000 -0.021 0.000 1.010 500 A HN 0.084 nan 8.150 nan 0.000 0.493 501 P HA 0.275 nan 4.420 nan 0.000 0.262 501 P C 1.022 178.313 177.300 -0.015 0.000 1.199 501 P CA 1.784 64.867 63.100 -0.028 0.000 0.763 501 P CB 0.574 32.245 31.700 -0.048 0.000 0.790 502 G N 2.334 111.129 108.800 -0.007 0.000 2.232 502 G HA2 -0.000 3.961 3.960 0.001 0.000 0.226 502 G HA3 -0.000 3.961 3.960 0.001 0.000 0.226 502 G C 0.671 175.581 174.900 0.016 0.000 0.996 502 G CA 0.125 45.229 45.100 0.006 0.000 0.626 502 G HN 0.957 nan 8.290 nan 0.000 0.509 503 G N 0.310 109.116 108.800 0.011 0.000 2.575 503 G HA2 -0.019 3.942 3.960 0.001 0.000 0.267 503 G HA3 -0.019 3.942 3.960 0.001 0.000 0.267 503 G C 0.881 175.806 174.900 0.042 0.000 1.264 503 G CA 1.146 46.257 45.100 0.018 0.000 0.935 503 G HN 1.835 nan 8.290 nan 0.000 0.568 504 M N -1.391 118.243 119.600 0.058 0.000 2.393 504 M HA -0.205 4.275 4.480 0.001 0.000 0.201 504 M C 1.390 177.749 176.300 0.097 0.000 0.403 504 M CA 0.681 56.052 55.300 0.118 0.000 0.471 504 M CB -1.697 31.035 32.600 0.220 0.000 1.669 504 M HN 0.518 nan 8.290 nan 0.000 0.864 505 I N 0.449 121.045 120.570 0.042 0.000 2.194 505 I HA -0.245 3.926 4.170 0.001 0.000 0.246 505 I C 2.422 178.541 176.117 0.003 0.000 1.093 505 I CA 2.230 63.536 61.300 0.009 0.000 1.355 505 I CB -0.862 37.136 38.000 -0.003 0.000 1.046 505 I HN 0.537 nan 8.210 nan 0.000 0.413 506 E N -0.149 120.070 120.200 0.030 0.000 2.086 506 E HA -0.199 4.152 4.350 0.001 0.000 0.190 506 E C 2.284 178.921 176.600 0.062 0.000 0.975 506 E CA 0.431 56.846 56.400 0.025 0.000 0.813 506 E CB -0.121 29.595 29.700 0.027 0.000 0.768 506 E HN 0.264 nan 8.360 nan 0.000 0.457 507 F N 2.451 122.365 119.950 -0.060 0.000 2.091 507 F HA -0.191 4.337 4.527 0.001 0.000 0.299 507 F C 2.182 177.926 175.800 -0.093 0.000 1.103 507 F CA 1.639 59.597 58.000 -0.069 0.000 1.228 507 F CB -0.221 38.750 39.000 -0.048 0.000 0.984 507 F HN -0.093 nan 8.300 nan 0.000 0.477 508 R N -0.281 120.114 120.500 -0.175 0.000 2.075 508 R HA -0.136 4.205 4.340 0.001 0.000 0.232 508 R C 2.494 178.626 176.300 -0.280 0.000 1.126 508 R CA 1.342 57.258 56.100 -0.307 0.000 0.963 508 R CB -0.504 29.708 30.300 -0.148 0.000 0.858 508 R HN 0.283 nan 8.270 nan 0.000 0.435 509 R N 0.390 120.781 120.500 -0.182 0.000 2.083 509 R HA -0.126 4.215 4.340 0.001 0.000 0.237 509 R C 1.859 178.046 176.300 -0.189 0.000 1.137 509 R CA 2.040 58.037 56.100 -0.171 0.000 0.951 509 R CB -0.282 29.952 30.300 -0.111 0.000 0.851 509 R HN 0.115 nan 8.270 nan 0.000 0.434 510 T N 1.467 115.917 114.554 -0.173 0.000 2.759 510 T HA -0.112 4.239 4.350 0.001 0.000 0.269 510 T C 1.740 176.274 174.700 -0.277 0.000 1.042 510 T CA 1.253 63.253 62.100 -0.167 0.000 1.140 510 T CB -0.061 68.755 68.868 -0.086 0.000 0.864 510 T HN 0.196 nan 8.240 nan 0.000 0.455 511 L N 1.113 122.054 121.223 -0.470 0.000 2.109 511 L HA -0.079 4.262 4.340 0.001 0.000 0.207 511 L C 3.123 179.615 176.870 -0.628 0.000 1.086 511 L CA 1.581 55.934 54.840 -0.810 0.000 0.760 511 L CB -1.105 40.284 42.059 -1.116 0.000 0.910 511 L HN 0.449 nan 8.230 nan 0.000 0.437 512 T N -1.637 112.724 114.554 -0.321 0.000 2.759 512 T HA -0.181 4.170 4.350 0.001 0.000 0.269 512 T C 1.799 176.542 174.700 0.072 0.000 1.042 512 T CA 1.113 63.145 62.100 -0.113 0.000 1.140 512 T CB -0.468 68.146 68.868 -0.423 0.000 0.864 512 T HN 0.237 nan 8.240 nan 0.000 0.455 513 L N 0.711 121.920 121.223 -0.023 0.000 2.095 513 L HA 0.042 4.383 4.340 0.001 0.000 0.204 513 L C 3.158 180.113 176.870 0.142 0.000 1.080 513 L CA 1.185 56.073 54.840 0.080 0.000 0.759 513 L CB -0.796 41.256 42.059 -0.012 0.000 0.914 513 L HN 0.285 nan 8.230 nan 0.000 0.439 514 S N -0.165 115.533 115.700 -0.002 0.000 2.402 514 S HA -0.074 4.396 4.470 0.001 0.000 0.229 514 S C 1.868 176.541 174.600 0.120 0.000 1.021 514 S CA 1.232 59.456 58.200 0.040 0.000 0.974 514 S CB -0.293 62.842 63.200 -0.108 0.000 0.800 514 S HN 0.284 nan 8.310 nan 0.000 0.484 515 F N 0.064 119.996 119.950 -0.030 0.000 2.146 515 F HA -0.070 4.458 4.527 0.001 0.000 0.298 515 F C 2.155 177.946 175.800 -0.016 0.000 1.096 515 F CA 0.627 58.472 58.000 -0.260 0.000 1.275 515 F CB -0.265 38.715 39.000 -0.033 0.000 1.008 515 F HN 0.196 nan 8.300 nan 0.000 0.480 516 F N 0.351 120.508 119.950 0.346 0.000 2.171 516 F HA -0.261 4.266 4.527 0.001 0.000 0.300 516 F C 2.105 178.164 175.800 0.432 0.000 1.090 516 F CA 1.116 59.370 58.000 0.423 0.000 1.293 516 F CB -0.767 38.447 39.000 0.357 0.000 1.013 516 F HN -0.049 nan 8.300 nan 0.000 0.486 517 F N 1.369 121.359 119.950 0.066 0.000 2.134 517 F HA -0.127 4.400 4.527 0.000 0.000 0.299 517 F C 2.246 178.068 175.800 0.037 0.000 1.097 517 F CA 1.804 59.791 58.000 -0.022 0.000 1.264 517 F CB -0.695 38.307 39.000 0.003 0.000 1.001 517 F HN -0.142 nan 8.300 nan 0.000 0.479 518 K N -0.780 119.570 120.400 -0.083 0.000 2.063 518 K HA -0.232 4.089 4.320 0.001 0.000 0.208 518 K C 2.102 178.755 176.600 0.089 0.000 1.048 518 K CA 1.844 58.052 56.287 -0.132 0.000 0.928 518 K CB -0.717 31.625 32.500 -0.262 0.000 0.713 518 K HN 0.320 nan 8.250 nan 0.000 0.442 519 F N 0.987 120.962 119.950 0.042 0.000 2.102 519 F HA -0.247 4.281 4.527 0.002 0.000 0.298 519 F C 2.196 178.036 175.800 0.066 0.000 1.105 519 F CA 1.146 59.231 58.000 0.141 0.000 1.239 519 F CB -0.922 38.200 39.000 0.203 0.000 0.991 519 F HN 0.052 nan 8.300 nan 0.000 0.474 520 Y N 0.816 120.900 120.300 -0.360 0.000 2.102 520 Y HA -0.290 4.260 4.550 0.000 0.000 0.280 520 Y C 2.136 177.993 175.900 -0.072 0.000 1.178 520 Y CA 2.455 60.377 58.100 -0.297 0.000 1.146 520 Y CB -0.661 37.433 38.460 -0.610 0.000 0.968 520 Y HN 0.153 nan 8.280 nan 0.000 0.504 521 L N -1.139 119.945 121.223 -0.232 0.000 2.109 521 L HA -0.191 4.150 4.340 0.001 0.000 0.207 521 L C 2.334 179.074 176.870 -0.218 0.000 1.086 521 L CA 1.627 56.297 54.840 -0.283 0.000 0.760 521 L CB -0.945 40.895 42.059 -0.365 0.000 0.910 521 L HN 0.220 nan 8.230 nan 0.000 0.437 522 T N -0.302 114.167 114.554 -0.142 0.000 2.708 522 T HA -0.159 4.192 4.350 0.001 0.000 0.266 522 T C 2.022 176.576 174.700 -0.244 0.000 1.037 522 T CA 1.363 63.397 62.100 -0.109 0.000 1.146 522 T CB -0.290 68.607 68.868 0.048 0.000 0.865 522 T HN 0.052 nan 8.240 nan 0.000 0.435 523 V N 1.522 121.240 119.914 -0.328 0.000 2.392 523 V HA -0.125 3.996 4.120 0.001 0.000 0.249 523 V C 2.451 178.201 176.094 -0.573 0.000 1.059 523 V CA 1.405 63.362 62.300 -0.571 0.000 1.051 523 V CB -0.727 30.599 31.823 -0.827 0.000 0.658 523 V HN 0.433 nan 8.190 nan 0.000 0.455 524 L N 0.201 121.199 121.223 -0.375 0.000 2.093 524 L HA -0.158 4.182 4.340 0.001 0.000 0.208 524 L C 2.981 179.686 176.870 -0.275 0.000 1.085 524 L CA 1.963 56.626 54.840 -0.295 0.000 0.755 524 L CB -0.904 41.011 42.059 -0.241 0.000 0.904 524 L HN 0.410 nan 8.230 nan 0.000 0.435 525 K N 0.735 120.983 120.400 -0.252 0.000 2.103 525 K HA -0.216 4.105 4.320 0.001 0.000 0.207 525 K C 2.064 178.510 176.600 -0.257 0.000 1.048 525 K CA 1.828 57.992 56.287 -0.205 0.000 0.930 525 K CB -0.625 31.781 32.500 -0.157 0.000 0.716 525 K HN 0.356 nan 8.250 nan 0.000 0.444 526 K N -0.239 119.913 120.400 -0.412 0.000 2.167 526 K HA 0.202 4.523 4.320 0.001 0.000 0.203 526 K C 2.130 178.416 176.600 -0.523 0.000 1.052 526 K CA 0.894 56.854 56.287 -0.545 0.000 0.956 526 K CB -0.104 31.777 32.500 -1.031 0.000 0.735 526 K HN 0.274 nan 8.250 nan 0.000 0.451 527 L N 0.218 121.112 121.223 -0.549 0.000 2.353 527 L HA -0.073 4.268 4.340 0.001 0.000 0.220 527 L C 1.180 177.937 176.870 -0.190 0.000 1.133 527 L CA 0.459 55.098 54.840 -0.336 0.000 0.798 527 L CB -0.193 41.636 42.059 -0.384 0.000 0.922 527 L HN 0.194 nan 8.230 nan 0.000 0.445 528 G N 0.000 108.695 108.800 -0.175 0.000 5.446 528 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 528 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 528 G CA 0.000 45.034 45.100 -0.109 0.000 0.502 528 G HN 0.000 nan 8.290 nan 0.000 0.925