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 3g58_1_A DATA FIRST_RESID 244 DATA SEQUENCE SIPRFGVKTE QEDVLAKELE DVNKWGLHVF RIAELSGNRP LTVIMHTIFQ DATA SEQUENCE ERDLLKTFKI PVDTLITYLM TLEDHYHADV AYHNNIHAAD VVQSTHVLLS DATA SEQUENCE TPALEAVFTD LEILAAIFAS AIHDVDHPGV SNQFLINTNS ELALMYNDSS DATA SEQUENCE VLENHHLAVG FKLLQEENCD IFQNLTKKQR QSLRKMVIDI VLATDMSKHM DATA SEQUENCE NLLADLKTMV ETKKVTSSGV LLLDNYSDRI QVLQNMVHCA DLSNPTKPLQ DATA SEQUENCE LYRQWTDRIM EEFFRQGDRE RERGMEISPM CDKHNASVEK SQVGFIDYIV DATA SEQUENCE HPLWETWADL VHPDAQDILD TLEDNREWYQ STIPQ 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 244 S HA 0.000 nan 4.470 nan 0.000 0.327 244 S C 0.000 174.599 174.600 -0.002 0.000 1.055 244 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 244 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 245 I N 3.128 123.697 120.570 -0.002 0.000 2.301 245 I HA 0.278 4.445 4.170 -0.006 0.000 0.292 245 I C -1.960 174.156 176.117 -0.002 0.000 1.046 245 I CA -1.728 59.571 61.300 -0.002 0.000 1.282 245 I CB 0.396 38.396 38.000 -0.001 0.000 1.409 245 I HN 0.391 nan 8.210 nan 0.000 0.484 246 P HA 0.104 nan 4.420 nan 0.000 0.264 246 P C 0.001 177.300 177.300 -0.001 0.000 1.183 246 P CA 0.004 63.103 63.100 -0.002 0.000 0.763 246 P CB 0.333 32.032 31.700 -0.002 0.000 0.807 247 R N 0.602 121.101 120.500 -0.002 0.000 2.441 247 R HA 0.663 4.999 4.340 -0.006 0.000 0.284 247 R C -0.183 176.117 176.300 -0.001 0.000 1.070 247 R CA 0.060 56.160 56.100 -0.001 0.000 1.047 247 R CB -0.174 30.125 30.300 -0.002 0.000 1.016 247 R HN 0.572 nan 8.270 nan 0.000 0.477 248 F N 0.584 120.535 119.950 0.001 0.000 2.959 248 F HA 0.565 5.088 4.527 -0.006 0.000 0.379 248 F C 1.313 177.115 175.800 0.003 0.000 1.215 248 F CA -0.420 57.580 58.000 0.001 0.000 1.190 248 F CB 0.851 39.852 39.000 0.001 0.000 1.574 248 F HN 1.667 nan 8.300 nan 0.000 0.575 249 G N 0.706 109.508 108.800 0.003 0.000 2.176 249 G HA2 0.128 4.084 3.960 -0.006 0.000 0.253 249 G HA3 0.128 4.084 3.960 -0.006 0.000 0.253 249 G C 0.198 175.102 174.900 0.006 0.000 0.979 249 G CA 0.679 45.782 45.100 0.005 0.000 0.641 249 G HN 2.428 nan 8.290 nan 0.000 0.530 250 V N -1.993 117.924 119.914 0.005 0.000 2.513 250 V HA 0.785 4.901 4.120 -0.006 0.000 0.299 250 V C 0.519 176.616 176.094 0.005 0.000 1.035 250 V CA -1.587 60.716 62.300 0.006 0.000 0.889 250 V CB 1.498 33.324 31.823 0.005 0.000 0.988 250 V HN 0.299 nan 8.190 nan 0.000 0.440 251 K N 2.608 123.011 120.400 0.006 0.000 2.550 251 K HA 0.079 4.395 4.320 -0.006 0.000 0.280 251 K C 0.659 177.261 176.600 0.003 0.000 0.987 251 K CA 0.518 56.808 56.287 0.006 0.000 1.048 251 K CB 0.228 32.733 32.500 0.009 0.000 0.879 251 K HN 0.920 nan 8.250 nan 0.000 0.491 252 T N 2.105 116.660 114.554 0.001 0.000 2.795 252 T HA -0.047 4.299 4.350 -0.006 0.000 0.314 252 T C 1.332 176.032 174.700 0.001 0.000 1.069 252 T CA -0.396 61.704 62.100 -0.000 0.000 1.071 252 T CB 0.514 69.380 68.868 -0.003 0.000 0.988 252 T HN 0.482 nan 8.240 nan 0.000 0.543 253 E N 1.479 121.679 120.200 0.000 0.000 2.106 253 E HA -0.095 4.251 4.350 -0.006 0.000 0.192 253 E C 2.247 178.848 176.600 0.001 0.000 0.984 253 E CA 1.186 57.587 56.400 0.001 0.000 0.806 253 E CB -0.115 29.585 29.700 0.000 0.000 0.750 253 E HN 0.644 nan 8.360 nan 0.000 0.458 254 Q N 0.505 120.304 119.800 -0.001 0.000 2.050 254 Q HA -0.174 4.162 4.340 -0.006 0.000 0.202 254 Q C 2.056 178.057 176.000 0.001 0.000 0.980 254 Q CA 1.308 57.111 55.803 -0.001 0.000 0.840 254 Q CB -0.079 28.657 28.738 -0.004 0.000 0.898 254 Q HN 0.383 nan 8.270 nan 0.000 0.424 255 E N 0.420 120.621 120.200 0.001 0.000 2.118 255 E HA -0.225 4.121 4.350 -0.006 0.000 0.195 255 E C 1.563 178.169 176.600 0.008 0.000 0.992 255 E CA 1.342 57.744 56.400 0.003 0.000 0.804 255 E CB -0.034 29.667 29.700 0.002 0.000 0.741 255 E HN 0.319 nan 8.360 nan 0.000 0.458 256 D N -0.061 120.344 120.400 0.008 0.000 2.097 256 D HA -0.128 4.508 4.640 -0.006 0.000 0.197 256 D C 1.904 178.211 176.300 0.012 0.000 0.984 256 D CA 0.910 54.916 54.000 0.011 0.000 0.826 256 D CB 0.144 40.950 40.800 0.009 0.000 0.973 256 D HN -0.059 nan 8.370 nan 0.000 0.460 257 V N 0.586 120.506 119.914 0.010 0.000 2.332 257 V HA -0.206 3.910 4.120 -0.006 0.000 0.248 257 V C 2.493 178.597 176.094 0.017 0.000 1.055 257 V CA 1.419 63.727 62.300 0.013 0.000 1.038 257 V CB -0.615 31.213 31.823 0.009 0.000 0.651 257 V HN 0.299 nan 8.190 nan 0.000 0.450 258 L N 0.940 122.171 121.223 0.014 0.000 2.017 258 L HA -0.089 4.247 4.340 -0.006 0.000 0.208 258 L C 2.476 179.357 176.870 0.018 0.000 1.073 258 L CA 2.378 57.227 54.840 0.015 0.000 0.745 258 L CB -1.041 41.023 42.059 0.009 0.000 0.894 258 L HN 0.225 nan 8.230 nan 0.000 0.432 259 A N -0.733 122.098 122.820 0.019 0.000 1.902 259 A HA -0.247 4.069 4.320 -0.006 0.000 0.217 259 A C 2.338 179.935 177.584 0.021 0.000 1.181 259 A CA 2.018 54.069 52.037 0.022 0.000 0.623 259 A CB -0.514 18.500 19.000 0.023 0.000 0.818 259 A HN 0.516 nan 8.150 nan 0.000 0.443 260 K N -0.460 119.953 120.400 0.021 0.000 2.057 260 K HA -0.118 4.198 4.320 -0.006 0.000 0.207 260 K C 1.961 178.576 176.600 0.026 0.000 1.049 260 K CA 1.328 57.629 56.287 0.023 0.000 0.931 260 K CB -0.115 32.399 32.500 0.024 0.000 0.714 260 K HN 0.418 nan 8.250 nan 0.000 0.440 261 E N 0.947 121.165 120.200 0.031 0.000 2.110 261 E HA -0.157 4.189 4.350 -0.006 0.000 0.193 261 E C 1.956 178.563 176.600 0.012 0.000 0.988 261 E CA 0.970 57.391 56.400 0.036 0.000 0.804 261 E CB -0.123 29.607 29.700 0.050 0.000 0.745 261 E HN 0.324 nan 8.360 nan 0.000 0.458 262 L N 0.972 122.202 121.223 0.012 0.000 2.549 262 L HA -0.103 4.233 4.340 -0.006 0.000 0.229 262 L C 1.976 178.852 176.870 0.010 0.000 1.158 262 L CA 0.512 55.356 54.840 0.007 0.000 0.842 262 L CB -0.257 41.809 42.059 0.012 0.000 0.952 262 L HN 0.059 nan 8.230 nan 0.000 0.452 263 E N -0.051 120.156 120.200 0.013 0.000 2.333 263 E HA -0.183 4.163 4.350 -0.006 0.000 0.198 263 E C 0.569 177.177 176.600 0.013 0.000 1.007 263 E CA 0.720 57.130 56.400 0.016 0.000 0.845 263 E CB 0.048 29.758 29.700 0.016 0.000 0.766 263 E HN 0.450 nan 8.360 nan 0.000 0.507 264 D N 0.166 120.563 120.400 -0.005 0.000 2.370 264 D HA -0.018 4.618 4.640 -0.006 0.000 0.230 264 D C 1.334 177.639 176.300 0.007 0.000 1.143 264 D CA 0.045 54.035 54.000 -0.017 0.000 0.834 264 D CB 0.630 41.380 40.800 -0.084 0.000 0.944 264 D HN -0.014 nan 8.370 nan 0.000 0.504 265 V N 1.082 121.016 119.914 0.034 0.000 2.594 265 V HA -0.196 3.920 4.120 -0.006 0.000 0.253 265 V C 1.135 177.333 176.094 0.173 0.000 1.069 265 V CA 1.463 63.803 62.300 0.066 0.000 1.082 265 V CB -0.137 31.705 31.823 0.032 0.000 0.680 265 V HN 0.172 nan 8.190 nan 0.000 0.469 266 N N 0.354 119.148 118.700 0.157 0.000 2.383 266 N HA 0.084 4.820 4.740 -0.006 0.000 0.192 266 N C 0.120 175.695 175.510 0.107 0.000 1.141 266 N CA 0.321 53.460 53.050 0.148 0.000 0.851 266 N CB 0.096 38.646 38.487 0.105 0.000 0.976 266 N HN 0.571 nan 8.380 nan 0.000 0.465 267 K N -0.180 120.280 120.400 0.100 0.000 2.221 267 K HA 0.175 4.491 4.320 -0.006 0.000 0.258 267 K C -0.502 176.195 176.600 0.160 0.000 0.944 267 K CA -0.698 55.656 56.287 0.111 0.000 0.823 267 K CB 1.870 34.398 32.500 0.047 0.000 1.113 267 K HN 0.081 nan 8.250 nan 0.000 0.431 268 W N 2.352 123.636 121.300 -0.027 0.000 2.469 268 W HA 0.034 4.690 4.660 -0.007 0.000 0.321 268 W C 0.504 177.001 176.519 -0.038 0.000 1.415 268 W CA 1.465 58.790 57.345 -0.034 0.000 1.308 268 W CB 0.498 29.929 29.460 -0.048 0.000 1.368 268 W HN 1.018 nan 8.180 nan 0.000 0.546 269 G N 4.329 113.007 108.800 -0.203 0.000 2.143 269 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.175 269 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.175 269 G C -0.373 174.438 174.900 -0.148 0.000 1.004 269 G CA -0.304 44.716 45.100 -0.134 0.000 0.671 269 G HN 0.595 nan 8.290 nan 0.000 0.512 270 L N 1.370 122.494 121.223 -0.166 0.000 2.605 270 L HA 0.242 4.578 4.340 -0.006 0.000 0.296 270 L C 0.919 177.710 176.870 -0.132 0.000 1.255 270 L CA 0.516 55.243 54.840 -0.187 0.000 0.879 270 L CB -0.045 41.944 42.059 -0.117 0.000 1.124 270 L HN 0.369 nan 8.230 nan 0.000 0.507 271 H N 4.266 123.322 119.070 -0.022 0.000 3.195 271 H HA 0.061 4.613 4.556 -0.007 0.000 0.241 271 H C 1.144 176.445 175.328 -0.045 0.000 1.823 271 H CA 0.035 56.076 56.048 -0.012 0.000 1.466 271 H CB 0.406 30.169 29.762 0.001 0.000 1.819 271 H HN 0.619 nan 8.280 nan 0.000 0.575 272 V N 2.000 121.901 119.914 -0.020 0.000 2.515 272 V HA -0.248 3.868 4.120 -0.006 0.000 0.250 272 V C 1.371 177.319 176.094 -0.243 0.000 1.058 272 V CA 1.693 63.887 62.300 -0.176 0.000 1.064 272 V CB -0.414 31.249 31.823 -0.267 0.000 0.675 272 V HN 0.558 nan 8.190 nan 0.000 0.461 273 F N 0.385 120.291 119.950 -0.072 0.000 2.163 273 F HA 0.006 4.529 4.527 -0.006 0.000 0.297 273 F C 2.533 178.284 175.800 -0.082 0.000 1.094 273 F CA 1.792 59.716 58.000 -0.127 0.000 1.290 273 F CB -0.664 38.207 39.000 -0.215 0.000 1.017 273 F HN 0.056 nan 8.300 nan 0.000 0.483 274 R N 0.901 121.472 120.500 0.117 0.000 2.083 274 R HA -0.162 4.174 4.340 -0.006 0.000 0.237 274 R C 2.126 178.445 176.300 0.032 0.000 1.137 274 R CA 1.629 57.762 56.100 0.055 0.000 0.951 274 R CB -0.702 29.632 30.300 0.056 0.000 0.851 274 R HN 0.280 nan 8.270 nan 0.000 0.434 275 I N 0.182 120.765 120.570 0.022 0.000 2.226 275 I HA -0.276 3.890 4.170 -0.006 0.000 0.245 275 I C 2.393 178.498 176.117 -0.020 0.000 1.100 275 I CA 1.255 62.552 61.300 -0.005 0.000 1.374 275 I CB -0.415 37.571 38.000 -0.023 0.000 1.057 275 I HN 0.336 nan 8.210 nan 0.000 0.413 276 A N 0.687 123.488 122.820 -0.032 0.000 1.892 276 A HA -0.269 4.047 4.320 -0.006 0.000 0.218 276 A C 2.194 179.771 177.584 -0.010 0.000 1.188 276 A CA 2.076 54.095 52.037 -0.030 0.000 0.631 276 A CB -0.638 18.347 19.000 -0.025 0.000 0.822 276 A HN 0.495 nan 8.150 nan 0.000 0.447 277 E N -0.249 119.953 120.200 0.004 0.000 2.047 277 E HA -0.091 4.255 4.350 -0.006 0.000 0.191 277 E C 1.970 178.566 176.600 -0.006 0.000 0.987 277 E CA 1.115 57.514 56.400 -0.001 0.000 0.799 277 E CB -0.322 29.377 29.700 -0.001 0.000 0.752 277 E HN 0.599 nan 8.360 nan 0.000 0.449 278 L N 1.280 122.501 121.223 -0.004 0.000 2.131 278 L HA -0.138 4.198 4.340 -0.006 0.000 0.210 278 L C 2.433 179.298 176.870 -0.008 0.000 1.092 278 L CA 1.211 56.049 54.840 -0.004 0.000 0.759 278 L CB -0.370 41.691 42.059 0.002 0.000 0.903 278 L HN 0.175 nan 8.230 nan 0.000 0.435 279 S N -0.699 114.994 115.700 -0.013 0.000 2.593 279 S HA 0.169 4.635 4.470 -0.006 0.000 0.217 279 S C 1.355 175.943 174.600 -0.021 0.000 0.966 279 S CA 0.209 58.398 58.200 -0.018 0.000 0.914 279 S CB 0.136 63.322 63.200 -0.024 0.000 0.776 279 S HN 0.497 nan 8.310 nan 0.000 0.523 280 G N 2.037 110.827 108.800 -0.018 0.000 2.298 280 G HA2 -0.321 3.635 3.960 -0.006 0.000 0.287 280 G HA3 -0.321 3.635 3.960 -0.006 0.000 0.287 280 G C 0.154 175.042 174.900 -0.020 0.000 1.075 280 G CA 0.037 45.126 45.100 -0.018 0.000 0.960 280 G HN 0.962 nan 8.290 nan 0.000 0.502 281 N N -1.236 117.452 118.700 -0.020 0.000 2.738 281 N HA -0.191 4.545 4.740 -0.006 0.000 0.249 281 N C 0.823 176.314 175.510 -0.033 0.000 1.047 281 N CA 1.569 54.605 53.050 -0.023 0.000 0.707 281 N CB -0.444 38.034 38.487 -0.015 0.000 0.937 281 N HN 0.760 nan 8.380 nan 0.000 0.545 282 R N -0.345 120.132 120.500 -0.039 0.000 2.776 282 R HA 0.194 4.530 4.340 -0.006 0.000 0.391 282 R C -1.704 174.561 176.300 -0.058 0.000 1.116 282 R CA -0.808 55.263 56.100 -0.048 0.000 1.056 282 R CB 0.783 31.057 30.300 -0.043 0.000 1.369 282 R HN 0.338 nan 8.270 nan 0.000 0.590 283 P HA -0.177 nan 4.420 nan 0.000 0.216 283 P C 1.398 178.640 177.300 -0.096 0.000 1.150 283 P CA 0.800 63.849 63.100 -0.085 0.000 0.837 283 P CB 0.363 31.995 31.700 -0.113 0.000 0.786 284 L N -0.176 120.975 121.223 -0.120 0.000 2.056 284 L HA -0.063 4.273 4.340 -0.006 0.000 0.207 284 L C 2.299 179.120 176.870 -0.082 0.000 1.078 284 L CA 2.220 56.983 54.840 -0.128 0.000 0.749 284 L CB -1.663 40.286 42.059 -0.182 0.000 0.901 284 L HN -0.089 nan 8.230 nan 0.000 0.433 285 T N -0.500 114.011 114.554 -0.072 0.000 2.674 285 T HA -0.194 4.152 4.350 -0.006 0.000 0.265 285 T C 1.948 176.635 174.700 -0.021 0.000 1.039 285 T CA 2.250 64.316 62.100 -0.056 0.000 1.150 285 T CB -0.698 68.131 68.868 -0.064 0.000 0.864 285 T HN 0.400 nan 8.240 nan 0.000 0.427 286 V N 0.224 120.126 119.914 -0.019 0.000 2.343 286 V HA -0.071 4.045 4.120 -0.006 0.000 0.247 286 V C 2.256 178.370 176.094 0.033 0.000 1.051 286 V CA 1.442 63.753 62.300 0.018 0.000 1.036 286 V CB -1.041 30.783 31.823 0.001 0.000 0.654 286 V HN 0.470 nan 8.190 nan 0.000 0.451 287 I N -0.690 119.874 120.570 -0.011 0.000 2.252 287 I HA -0.139 4.027 4.170 -0.006 0.000 0.245 287 I C 2.864 178.975 176.117 -0.009 0.000 1.102 287 I CA 1.670 62.954 61.300 -0.026 0.000 1.385 287 I CB -0.298 37.668 38.000 -0.057 0.000 1.064 287 I HN 0.241 nan 8.210 nan 0.000 0.414 288 M N -0.311 119.290 119.600 0.001 0.000 2.117 288 M HA -0.250 4.226 4.480 -0.006 0.000 0.262 288 M C 2.480 178.808 176.300 0.047 0.000 1.065 288 M CA 1.903 57.218 55.300 0.026 0.000 1.114 288 M CB -1.370 31.189 32.600 -0.068 0.000 1.361 288 M HN 0.305 nan 8.290 nan 0.000 0.408 289 H N 0.330 119.363 119.070 -0.061 0.000 2.321 289 H HA -0.094 4.458 4.556 -0.007 0.000 0.300 289 H C 1.761 177.121 175.328 0.052 0.000 1.087 289 H CA 2.601 58.634 56.048 -0.025 0.000 1.319 289 H CB -0.193 29.547 29.762 -0.038 0.000 1.379 289 H HN 0.269 nan 8.280 nan 0.000 0.501 290 T N 0.719 115.246 114.554 -0.044 0.000 2.684 290 T HA -0.163 4.183 4.350 -0.006 0.000 0.267 290 T C 2.233 176.871 174.700 -0.103 0.000 1.036 290 T CA 1.813 63.856 62.100 -0.094 0.000 1.148 290 T CB -0.349 68.498 68.868 -0.035 0.000 0.863 290 T HN 0.297 nan 8.240 nan 0.000 0.436 291 I N -0.110 120.408 120.570 -0.086 0.000 2.226 291 I HA -0.126 4.040 4.170 -0.006 0.000 0.245 291 I C 2.068 178.198 176.117 0.022 0.000 1.100 291 I CA 1.244 62.448 61.300 -0.160 0.000 1.374 291 I CB -0.351 37.504 38.000 -0.242 0.000 1.057 291 I HN 0.123 nan 8.210 nan 0.000 0.413 292 F N 0.962 120.849 119.950 -0.104 0.000 2.134 292 F HA -0.231 4.291 4.527 -0.007 0.000 0.299 292 F C 2.734 178.491 175.800 -0.071 0.000 1.097 292 F CA 1.339 59.314 58.000 -0.040 0.000 1.264 292 F CB -0.670 38.329 39.000 -0.002 0.000 1.001 292 F HN 0.092 nan 8.300 nan 0.000 0.479 293 Q N 0.011 119.805 119.800 -0.010 0.000 2.020 293 Q HA -0.219 4.117 4.340 -0.006 0.000 0.202 293 Q C 2.205 178.190 176.000 -0.025 0.000 0.982 293 Q CA 1.510 57.273 55.803 -0.067 0.000 0.838 293 Q CB -0.712 27.914 28.738 -0.186 0.000 0.899 293 Q HN 0.356 nan 8.270 nan 0.000 0.423 294 E N 0.911 121.095 120.200 -0.026 0.000 2.086 294 E HA -0.169 4.177 4.350 -0.006 0.000 0.200 294 E C 1.569 178.188 176.600 0.032 0.000 1.012 294 E CA 1.357 57.764 56.400 0.012 0.000 0.812 294 E CB 0.035 29.748 29.700 0.023 0.000 0.743 294 E HN 0.188 nan 8.360 nan 0.000 0.453 295 R N -0.158 120.354 120.500 0.021 0.000 2.317 295 R HA 0.038 4.374 4.340 -0.006 0.000 0.208 295 R C 0.008 176.307 176.300 -0.002 0.000 0.914 295 R CA 0.593 56.706 56.100 0.021 0.000 1.060 295 R CB 0.244 30.549 30.300 0.008 0.000 1.015 295 R HN 0.079 nan 8.270 nan 0.000 0.498 296 D N 0.277 120.678 120.400 0.001 0.000 2.772 296 D HA -0.173 4.463 4.640 -0.006 0.000 0.233 296 D C 0.379 176.682 176.300 0.004 0.000 1.143 296 D CA 0.468 54.470 54.000 0.003 0.000 0.700 296 D CB -1.051 39.744 40.800 -0.009 0.000 1.076 296 D HN 0.265 nan 8.370 nan 0.000 0.430 297 L N -0.745 120.489 121.223 0.019 0.000 2.313 297 L HA -0.029 4.307 4.340 -0.006 0.000 0.214 297 L C 2.345 179.348 176.870 0.222 0.000 1.119 297 L CA 0.301 55.193 54.840 0.087 0.000 0.809 297 L CB -0.176 41.779 42.059 -0.174 0.000 0.933 297 L HN 0.167 nan 8.230 nan 0.000 0.449 298 L N -0.222 121.124 121.223 0.205 0.000 2.027 298 L HA -0.183 4.153 4.340 -0.006 0.000 0.206 298 L C 2.541 179.487 176.870 0.127 0.000 1.074 298 L CA 1.710 56.675 54.840 0.209 0.000 0.745 298 L CB -0.561 41.604 42.059 0.177 0.000 0.898 298 L HN 0.079 nan 8.230 nan 0.000 0.433 299 K N -0.886 119.552 120.400 0.064 0.000 2.025 299 K HA -0.121 4.196 4.320 -0.006 0.000 0.207 299 K C 2.105 178.678 176.600 -0.045 0.000 1.049 299 K CA 1.844 58.139 56.287 0.014 0.000 0.933 299 K CB -0.420 32.078 32.500 -0.003 0.000 0.714 299 K HN 0.270 nan 8.250 nan 0.000 0.438 300 T N 0.587 115.066 114.554 -0.126 0.000 2.720 300 T HA -0.120 4.226 4.350 -0.006 0.000 0.268 300 T C 1.110 175.501 174.700 -0.514 0.000 1.037 300 T CA 1.337 63.212 62.100 -0.375 0.000 1.144 300 T CB -0.146 68.380 68.868 -0.569 0.000 0.864 300 T HN 0.084 nan 8.240 nan 0.000 0.444 301 F N 0.730 120.708 119.950 0.047 0.000 2.639 301 F HA 0.375 4.899 4.527 -0.005 0.000 0.302 301 F C 0.587 176.429 175.800 0.071 0.000 1.097 301 F CA -0.619 57.421 58.000 0.067 0.000 1.294 301 F CB 0.080 39.141 39.000 0.102 0.000 1.027 301 F HN -0.200 nan 8.300 nan 0.000 0.550 302 K N 1.053 121.544 120.400 0.152 0.000 3.148 302 K HA -0.208 4.108 4.320 -0.006 0.000 0.267 302 K C -0.397 176.279 176.600 0.128 0.000 0.996 302 K CA 0.523 56.878 56.287 0.113 0.000 0.737 302 K CB -2.225 30.325 32.500 0.084 0.000 1.308 302 K HN 0.402 nan 8.250 nan 0.000 0.470 303 I N 1.785 122.449 120.570 0.156 0.000 2.312 303 I HA 0.120 4.286 4.170 -0.006 0.000 0.291 303 I C -1.735 174.436 176.117 0.090 0.000 1.031 303 I CA -2.193 59.180 61.300 0.122 0.000 1.293 303 I CB 0.609 38.708 38.000 0.165 0.000 1.403 303 I HN -0.140 nan 8.210 nan 0.000 0.484 304 P HA -0.034 nan 4.420 nan 0.000 0.268 304 P C 0.838 178.169 177.300 0.052 0.000 1.204 304 P CA -0.029 63.100 63.100 0.049 0.000 0.768 304 P CB 1.109 32.828 31.700 0.032 0.000 0.842 305 V N 3.054 123.005 119.914 0.062 0.000 2.407 305 V HA -0.213 3.903 4.120 -0.006 0.000 0.248 305 V C 1.643 177.754 176.094 0.029 0.000 1.055 305 V CA 2.542 64.887 62.300 0.074 0.000 1.049 305 V CB -0.838 31.042 31.823 0.095 0.000 0.662 305 V HN 0.650 nan 8.190 nan 0.000 0.455 306 D N -1.527 118.883 120.400 0.015 0.000 2.149 306 D HA -0.160 4.476 4.640 -0.006 0.000 0.201 306 D C 1.953 178.254 176.300 0.002 0.000 0.972 306 D CA 1.738 55.737 54.000 -0.002 0.000 0.835 306 D CB -0.858 39.943 40.800 0.001 0.000 0.966 306 D HN 0.465 nan 8.370 nan 0.000 0.476 307 T N 1.379 115.939 114.554 0.009 0.000 2.708 307 T HA -0.137 4.209 4.350 -0.006 0.000 0.266 307 T C 1.970 176.676 174.700 0.010 0.000 1.037 307 T CA 1.114 63.219 62.100 0.007 0.000 1.146 307 T CB -0.432 68.432 68.868 -0.008 0.000 0.865 307 T HN 0.071 nan 8.240 nan 0.000 0.435 308 L N 1.098 122.318 121.223 -0.004 0.000 2.012 308 L HA -0.050 4.286 4.340 -0.006 0.000 0.210 308 L C 2.115 178.980 176.870 -0.007 0.000 1.073 308 L CA 1.637 56.462 54.840 -0.024 0.000 0.748 308 L CB -0.667 41.375 42.059 -0.029 0.000 0.891 308 L HN 0.170 nan 8.230 nan 0.000 0.431 309 I N -0.786 119.768 120.570 -0.026 0.000 2.315 309 I HA -0.229 3.938 4.170 -0.006 0.000 0.248 309 I C 2.333 178.429 176.117 -0.036 0.000 1.117 309 I CA 1.567 62.830 61.300 -0.061 0.000 1.404 309 I CB -1.771 36.162 38.000 -0.112 0.000 1.071 309 I HN 0.313 nan 8.210 nan 0.000 0.419 310 T N 0.428 114.977 114.554 -0.008 0.000 2.708 310 T HA -0.236 4.110 4.350 -0.006 0.000 0.266 310 T C 1.878 176.584 174.700 0.009 0.000 1.037 310 T CA 1.472 63.573 62.100 0.002 0.000 1.146 310 T CB -0.568 68.310 68.868 0.017 0.000 0.865 310 T HN 0.302 nan 8.240 nan 0.000 0.435 311 Y N 1.841 122.109 120.300 -0.054 0.000 2.128 311 Y HA -0.101 4.444 4.550 -0.008 0.000 0.284 311 Y C 2.028 177.904 175.900 -0.040 0.000 1.154 311 Y CA 1.144 59.213 58.100 -0.050 0.000 1.149 311 Y CB -0.584 37.824 38.460 -0.086 0.000 0.976 311 Y HN 0.111 nan 8.280 nan 0.000 0.505 312 L N -0.570 120.604 121.223 -0.082 0.000 2.012 312 L HA -0.309 4.027 4.340 -0.006 0.000 0.210 312 L C 2.608 179.377 176.870 -0.168 0.000 1.073 312 L CA 1.874 56.628 54.840 -0.143 0.000 0.748 312 L CB -0.576 41.441 42.059 -0.071 0.000 0.891 312 L HN 0.333 nan 8.230 nan 0.000 0.431 313 M N -1.071 118.459 119.600 -0.116 0.000 2.117 313 M HA -0.186 4.290 4.480 -0.006 0.000 0.262 313 M C 2.313 178.566 176.300 -0.077 0.000 1.065 313 M CA 1.951 57.203 55.300 -0.081 0.000 1.114 313 M CB -0.668 31.898 32.600 -0.057 0.000 1.361 313 M HN 0.253 nan 8.290 nan 0.000 0.408 314 T N 1.216 115.698 114.554 -0.119 0.000 2.746 314 T HA -0.144 4.202 4.350 -0.006 0.000 0.267 314 T C 1.691 176.353 174.700 -0.064 0.000 1.039 314 T CA 1.242 63.301 62.100 -0.069 0.000 1.142 314 T CB -0.333 68.464 68.868 -0.118 0.000 0.866 314 T HN 0.245 nan 8.240 nan 0.000 0.444 315 L N 1.349 122.371 121.223 -0.335 0.000 2.017 315 L HA -0.018 4.318 4.340 -0.006 0.000 0.208 315 L C 2.442 179.340 176.870 0.046 0.000 1.073 315 L CA 1.972 56.646 54.840 -0.276 0.000 0.745 315 L CB -0.632 41.144 42.059 -0.473 0.000 0.894 315 L HN 0.260 nan 8.230 nan 0.000 0.432 316 E N -0.854 119.366 120.200 0.035 0.000 2.110 316 E HA -0.250 4.096 4.350 -0.006 0.000 0.193 316 E C 1.614 178.306 176.600 0.154 0.000 0.988 316 E CA 1.385 57.859 56.400 0.124 0.000 0.804 316 E CB -0.057 29.641 29.700 -0.003 0.000 0.745 316 E HN 0.539 nan 8.360 nan 0.000 0.458 317 D N -0.464 119.985 120.400 0.082 0.000 2.263 317 D HA -0.131 4.505 4.640 -0.006 0.000 0.208 317 D C 0.965 177.226 176.300 -0.065 0.000 0.971 317 D CA 1.003 55.009 54.000 0.009 0.000 0.867 317 D CB -0.151 40.626 40.800 -0.038 0.000 0.929 317 D HN 0.393 nan 8.370 nan 0.000 0.492 318 H N -1.754 117.328 119.070 0.020 0.000 2.539 318 H HA 0.142 4.694 4.556 -0.006 0.000 0.269 318 H C -0.292 175.043 175.328 0.011 0.000 0.980 318 H CA -0.101 55.949 56.048 0.004 0.000 1.152 318 H CB -0.096 29.622 29.762 -0.073 0.000 1.407 318 H HN 0.105 nan 8.280 nan 0.000 0.564 319 Y N 0.602 120.995 120.300 0.155 0.000 2.309 319 Y HA 0.121 4.668 4.550 -0.004 0.000 0.327 319 Y C 0.659 176.704 175.900 0.242 0.000 1.172 319 Y CA -0.277 57.921 58.100 0.163 0.000 1.280 319 Y CB 0.558 39.047 38.460 0.050 0.000 1.234 319 Y HN 0.243 nan 8.280 nan 0.000 0.512 320 H N 1.926 121.110 119.070 0.191 0.000 2.668 320 H HA 0.257 4.809 4.556 -0.007 0.000 0.303 320 H C 0.445 175.835 175.328 0.103 0.000 1.074 320 H CA -0.125 55.993 56.048 0.116 0.000 1.406 320 H CB 1.500 31.334 29.762 0.119 0.000 1.442 320 H HN 0.976 nan 8.280 nan 0.000 0.482 321 A N 3.487 126.399 122.820 0.154 0.000 1.972 321 A HA -0.197 4.119 4.320 -0.006 0.000 0.219 321 A C 1.881 179.520 177.584 0.092 0.000 1.169 321 A CA 1.591 53.684 52.037 0.094 0.000 0.635 321 A CB -0.164 18.861 19.000 0.042 0.000 0.810 321 A HN 0.860 nan 8.150 nan 0.000 0.446 322 D N -0.527 119.936 120.400 0.105 0.000 2.363 322 D HA 0.020 4.656 4.640 -0.006 0.000 0.220 322 D C 0.210 176.578 176.300 0.113 0.000 0.994 322 D CA 0.279 54.335 54.000 0.092 0.000 0.890 322 D CB -0.364 40.485 40.800 0.081 0.000 0.906 322 D HN 0.175 nan 8.370 nan 0.000 0.530 323 V N 1.308 121.312 119.914 0.150 0.000 2.407 323 V HA 0.380 4.496 4.120 -0.006 0.000 0.278 323 V C 1.411 177.560 176.094 0.093 0.000 1.037 323 V CA -0.169 62.211 62.300 0.134 0.000 0.900 323 V CB 1.211 33.132 31.823 0.164 0.000 0.983 323 V HN 0.194 nan 8.190 nan 0.000 0.459 324 A N 4.000 126.861 122.820 0.067 0.000 1.929 324 A HA -0.101 4.215 4.320 -0.006 0.000 0.216 324 A C 1.727 179.352 177.584 0.068 0.000 1.176 324 A CA 1.493 53.559 52.037 0.050 0.000 0.628 324 A CB -0.234 18.779 19.000 0.023 0.000 0.816 324 A HN 0.910 nan 8.150 nan 0.000 0.444 325 Y N -0.957 119.277 120.300 -0.111 0.000 2.447 325 Y HA 0.216 4.762 4.550 -0.007 0.000 0.286 325 Y C 0.733 176.462 175.900 -0.285 0.000 1.153 325 Y CA 0.426 58.399 58.100 -0.212 0.000 1.241 325 Y CB 0.208 38.377 38.460 -0.485 0.000 1.284 325 Y HN 0.347 nan 8.280 nan 0.000 0.520 326 H N 2.190 121.230 119.070 -0.051 0.000 3.220 326 H HA 0.177 4.730 4.556 -0.005 0.000 0.225 326 H C -0.747 174.597 175.328 0.026 0.000 1.869 326 H CA -0.079 55.878 56.048 -0.153 0.000 1.428 326 H CB -0.900 28.544 29.762 -0.530 0.000 1.792 326 H HN 0.401 nan 8.280 nan 0.000 0.595 327 N N -0.689 118.066 118.700 0.092 0.000 3.201 327 N HA 0.035 4.771 4.740 -0.006 0.000 0.344 327 N C 0.936 176.328 175.510 -0.197 0.000 1.465 327 N CA -0.968 52.158 53.050 0.128 0.000 0.731 327 N CB 0.321 38.860 38.487 0.087 0.000 1.677 327 N HN 0.131 nan 8.380 nan 0.000 0.631 328 N N 0.075 118.617 118.700 -0.263 0.000 2.309 328 N HA -0.092 4.644 4.740 -0.006 0.000 0.182 328 N C 1.189 176.478 175.510 -0.369 0.000 1.018 328 N CA 1.076 53.795 53.050 -0.551 0.000 0.876 328 N CB -0.423 37.915 38.487 -0.249 0.000 0.972 328 N HN 0.666 nan 8.380 nan 0.000 0.434 329 I N 0.498 120.958 120.570 -0.182 0.000 2.286 329 I HA -0.214 3.952 4.170 -0.006 0.000 0.245 329 I C 2.630 178.701 176.117 -0.078 0.000 1.104 329 I CA 1.308 62.536 61.300 -0.120 0.000 1.397 329 I CB -0.584 37.377 38.000 -0.066 0.000 1.072 329 I HN 0.155 nan 8.210 nan 0.000 0.417 330 H N 1.705 120.649 119.070 -0.211 0.000 2.352 330 H HA -0.141 4.411 4.556 -0.007 0.000 0.299 330 H C 2.165 177.279 175.328 -0.357 0.000 1.097 330 H CA 1.760 57.533 56.048 -0.459 0.000 1.311 330 H CB -0.101 29.261 29.762 -0.666 0.000 1.377 330 H HN 0.273 nan 8.280 nan 0.000 0.504 331 A N 1.149 123.646 122.820 -0.538 0.000 1.865 331 A HA -0.150 4.167 4.320 -0.006 0.000 0.217 331 A C 2.713 180.078 177.584 -0.365 0.000 1.191 331 A CA 2.305 54.032 52.037 -0.516 0.000 0.623 331 A CB -1.601 16.884 19.000 -0.859 0.000 0.826 331 A HN 0.662 nan 8.150 nan 0.000 0.444 332 A N -0.262 122.361 122.820 -0.329 0.000 1.908 332 A HA -0.246 4.070 4.320 -0.006 0.000 0.218 332 A C 1.851 179.305 177.584 -0.217 0.000 1.181 332 A CA 2.381 54.284 52.037 -0.225 0.000 0.627 332 A CB -0.779 18.105 19.000 -0.192 0.000 0.818 332 A HN 0.586 nan 8.150 nan 0.000 0.445 333 D N -0.623 119.615 120.400 -0.269 0.000 2.117 333 D HA -0.111 4.525 4.640 -0.006 0.000 0.197 333 D C 1.759 177.866 176.300 -0.322 0.000 0.987 333 D CA 1.569 55.399 54.000 -0.284 0.000 0.829 333 D CB -0.089 40.512 40.800 -0.332 0.000 0.961 333 D HN 0.161 nan 8.370 nan 0.000 0.460 334 V N -0.262 119.416 119.914 -0.393 0.000 2.453 334 V HA -0.156 3.960 4.120 -0.006 0.000 0.247 334 V C 2.632 178.604 176.094 -0.204 0.000 1.048 334 V CA 0.988 63.085 62.300 -0.339 0.000 1.049 334 V CB -0.239 31.311 31.823 -0.455 0.000 0.672 334 V HN 0.129 nan 8.190 nan 0.000 0.457 335 V N -0.041 119.778 119.914 -0.157 0.000 2.252 335 V HA -0.340 3.776 4.120 -0.006 0.000 0.249 335 V C 2.552 178.639 176.094 -0.011 0.000 1.056 335 V CA 2.498 64.762 62.300 -0.060 0.000 1.022 335 V CB -0.656 31.142 31.823 -0.042 0.000 0.641 335 V HN 0.565 nan 8.190 nan 0.000 0.445 336 Q N -0.318 119.453 119.800 -0.047 0.000 2.119 336 Q HA -0.163 4.173 4.340 -0.006 0.000 0.201 336 Q C 2.396 178.424 176.000 0.046 0.000 0.972 336 Q CA 2.079 57.890 55.803 0.014 0.000 0.847 336 Q CB -0.119 28.588 28.738 -0.052 0.000 0.903 336 Q HN 0.679 nan 8.270 nan 0.000 0.433 337 S N 0.037 115.694 115.700 -0.072 0.000 2.368 337 S HA -0.101 4.365 4.470 -0.006 0.000 0.224 337 S C 1.985 176.686 174.600 0.168 0.000 1.029 337 S CA 1.610 59.792 58.200 -0.030 0.000 0.988 337 S CB -0.410 62.652 63.200 -0.230 0.000 0.838 337 S HN 0.449 nan 8.310 nan 0.000 0.462 338 T N 0.811 115.398 114.554 0.055 0.000 2.720 338 T HA -0.170 4.176 4.350 -0.006 0.000 0.268 338 T C 1.725 176.485 174.700 0.099 0.000 1.037 338 T CA 1.834 63.957 62.100 0.039 0.000 1.144 338 T CB -0.475 68.379 68.868 -0.024 0.000 0.864 338 T HN 0.597 nan 8.240 nan 0.000 0.444 339 H N 0.920 120.017 119.070 0.044 0.000 2.352 339 H HA -0.045 4.507 4.556 -0.007 0.000 0.299 339 H C 1.986 177.374 175.328 0.100 0.000 1.097 339 H CA 1.580 57.663 56.048 0.059 0.000 1.311 339 H CB -0.610 29.181 29.762 0.049 0.000 1.377 339 H HN 0.150 nan 8.280 nan 0.000 0.504 340 V N 0.591 120.518 119.914 0.021 0.000 2.307 340 V HA -0.232 3.884 4.120 -0.006 0.000 0.245 340 V C 2.749 178.885 176.094 0.071 0.000 1.045 340 V CA 1.837 64.163 62.300 0.043 0.000 1.024 340 V CB -0.652 31.368 31.823 0.329 0.000 0.651 340 V HN 0.402 nan 8.190 nan 0.000 0.449 341 L N -0.742 120.569 121.223 0.147 0.000 2.131 341 L HA -0.179 4.157 4.340 -0.006 0.000 0.210 341 L C 2.371 179.331 176.870 0.150 0.000 1.092 341 L CA 1.337 56.261 54.840 0.140 0.000 0.759 341 L CB -0.516 41.580 42.059 0.061 0.000 0.903 341 L HN 0.303 nan 8.230 nan 0.000 0.435 342 L N -0.940 120.331 121.223 0.081 0.000 2.191 342 L HA -0.160 4.177 4.340 -0.006 0.000 0.212 342 L C 1.776 178.703 176.870 0.094 0.000 1.103 342 L CA 0.848 55.745 54.840 0.094 0.000 0.769 342 L CB -0.229 41.855 42.059 0.042 0.000 0.908 342 L HN 0.165 nan 8.230 nan 0.000 0.438 343 S N -1.651 114.058 115.700 0.016 0.000 2.622 343 S HA 0.040 4.507 4.470 -0.006 0.000 0.236 343 S C 0.631 175.244 174.600 0.021 0.000 0.956 343 S CA -0.125 58.074 58.200 -0.002 0.000 0.971 343 S CB -0.028 63.122 63.200 -0.084 0.000 0.782 343 S HN 0.222 nan 8.310 nan 0.000 0.468 344 T N 3.567 118.159 114.554 0.063 0.000 2.870 344 T HA 0.157 4.503 4.350 -0.006 0.000 0.300 344 T C -1.622 173.091 174.700 0.021 0.000 0.989 344 T CA -1.691 60.440 62.100 0.050 0.000 1.139 344 T CB 0.727 69.660 68.868 0.109 0.000 0.920 344 T HN -0.008 nan 8.240 nan 0.000 0.537 345 P HA -0.153 nan 4.420 nan 0.000 0.216 345 P C 1.181 178.462 177.300 -0.032 0.000 1.154 345 P CA 1.312 64.400 63.100 -0.021 0.000 0.865 345 P CB 0.006 31.685 31.700 -0.035 0.000 0.789 346 A N -1.476 121.317 122.820 -0.046 0.000 2.125 346 A HA -0.103 4.213 4.320 -0.006 0.000 0.219 346 A C 1.875 179.418 177.584 -0.070 0.000 1.156 346 A CA 1.224 53.218 52.037 -0.071 0.000 0.671 346 A CB -1.276 17.659 19.000 -0.109 0.000 0.794 346 A HN 0.207 nan 8.150 nan 0.000 0.459 347 L N -0.802 120.406 121.223 -0.025 0.000 2.808 347 L HA 0.178 4.514 4.340 -0.006 0.000 0.246 347 L C 0.074 176.936 176.870 -0.014 0.000 1.153 347 L CA -0.361 54.473 54.840 -0.011 0.000 0.956 347 L CB 0.110 42.251 42.059 0.137 0.000 1.270 347 L HN 0.274 nan 8.230 nan 0.000 0.528 348 E N 1.042 121.232 120.200 -0.016 0.000 2.529 348 E HA 0.067 4.413 4.350 -0.006 0.000 0.259 348 E C 1.206 177.783 176.600 -0.038 0.000 0.966 348 E CA 0.715 57.108 56.400 -0.012 0.000 0.937 348 E CB 0.464 30.155 29.700 -0.015 0.000 0.923 348 E HN 0.313 nan 8.360 nan 0.000 0.468 349 A N 2.302 125.111 122.820 -0.019 0.000 3.132 349 A HA -0.262 4.054 4.320 -0.006 0.000 0.266 349 A C 1.359 178.890 177.584 -0.087 0.000 1.216 349 A CA 1.185 53.202 52.037 -0.033 0.000 0.985 349 A CB -2.051 16.928 19.000 -0.036 0.000 1.102 349 A HN 0.437 nan 8.150 nan 0.000 0.833 350 V N -1.837 117.976 119.914 -0.169 0.000 2.323 350 V HA 0.053 4.169 4.120 -0.006 0.000 0.244 350 V C 1.220 177.057 176.094 -0.428 0.000 1.041 350 V CA 1.935 63.999 62.300 -0.394 0.000 1.025 350 V CB -0.429 30.990 31.823 -0.673 0.000 0.656 350 V HN 0.526 nan 8.190 nan 0.000 0.451 351 F N 0.703 120.664 119.950 0.018 0.000 2.422 351 F HA 0.467 4.990 4.527 -0.006 0.000 0.333 351 F C 0.991 176.813 175.800 0.037 0.000 1.095 351 F CA -1.025 56.993 58.000 0.030 0.000 1.038 351 F CB 0.840 39.863 39.000 0.038 0.000 1.156 351 F HN -0.025 nan 8.300 nan 0.000 0.483 352 T N -1.848 112.854 114.554 0.247 0.000 2.813 352 T HA 0.061 4.407 4.350 -0.006 0.000 0.297 352 T C 0.886 175.699 174.700 0.188 0.000 1.036 352 T CA -0.682 61.521 62.100 0.171 0.000 1.044 352 T CB 0.696 69.656 68.868 0.152 0.000 0.993 352 T HN 0.533 nan 8.240 nan 0.000 0.535 353 D N 0.078 120.577 120.400 0.166 0.000 2.149 353 D HA -0.088 4.548 4.640 -0.006 0.000 0.198 353 D C 1.877 178.401 176.300 0.374 0.000 0.990 353 D CA 0.796 54.930 54.000 0.223 0.000 0.839 353 D CB -0.171 40.694 40.800 0.109 0.000 0.948 353 D HN 0.412 nan 8.370 nan 0.000 0.460 354 L N 1.236 122.683 121.223 0.373 0.000 2.093 354 L HA -0.117 4.219 4.340 -0.006 0.000 0.208 354 L C 2.013 178.918 176.870 0.058 0.000 1.085 354 L CA 1.610 56.571 54.840 0.201 0.000 0.755 354 L CB -0.255 41.906 42.059 0.169 0.000 0.904 354 L HN -0.083 nan 8.230 nan 0.000 0.435 355 E N -0.606 119.659 120.200 0.108 0.000 2.106 355 E HA -0.210 4.136 4.350 -0.006 0.000 0.192 355 E C 2.257 178.838 176.600 -0.032 0.000 0.984 355 E CA 1.466 57.900 56.400 0.056 0.000 0.806 355 E CB -0.137 29.662 29.700 0.165 0.000 0.750 355 E HN 0.524 nan 8.360 nan 0.000 0.458 356 I N 0.588 121.172 120.570 0.024 0.000 2.202 356 I HA -0.245 3.921 4.170 -0.006 0.000 0.242 356 I C 2.363 178.468 176.117 -0.020 0.000 1.091 356 I CA 0.463 61.760 61.300 -0.006 0.000 1.368 356 I CB -0.110 37.927 38.000 0.061 0.000 1.058 356 I HN 0.153 nan 8.210 nan 0.000 0.410 357 L N 1.252 122.459 121.223 -0.028 0.000 2.013 357 L HA -0.225 4.111 4.340 -0.006 0.000 0.212 357 L C 2.553 179.426 176.870 0.006 0.000 1.073 357 L CA 2.280 57.065 54.840 -0.091 0.000 0.753 357 L CB -0.873 41.006 42.059 -0.301 0.000 0.890 357 L HN 0.219 nan 8.230 nan 0.000 0.432 358 A N -0.567 122.237 122.820 -0.026 0.000 1.883 358 A HA -0.141 4.175 4.320 -0.006 0.000 0.217 358 A C 2.455 180.086 177.584 0.078 0.000 1.186 358 A CA 2.123 54.182 52.037 0.036 0.000 0.624 358 A CB -1.262 17.742 19.000 0.007 0.000 0.822 358 A HN 0.611 nan 8.150 nan 0.000 0.444 359 A N -0.356 122.463 122.820 -0.000 0.000 1.898 359 A HA -0.038 4.278 4.320 -0.006 0.000 0.216 359 A C 2.136 179.738 177.584 0.029 0.000 1.181 359 A CA 1.526 53.546 52.037 -0.029 0.000 0.620 359 A CB -0.545 18.380 19.000 -0.124 0.000 0.819 359 A HN 0.502 nan 8.150 nan 0.000 0.442 360 I N -2.177 118.442 120.570 0.081 0.000 2.233 360 I HA -0.159 4.007 4.170 -0.006 0.000 0.243 360 I C 2.325 178.580 176.117 0.231 0.000 1.093 360 I CA 1.328 62.715 61.300 0.145 0.000 1.380 360 I CB -0.322 37.777 38.000 0.164 0.000 1.067 360 I HN 0.421 nan 8.210 nan 0.000 0.413 361 F N 1.916 121.962 119.950 0.160 0.000 2.134 361 F HA -0.227 4.295 4.527 -0.009 0.000 0.299 361 F C 2.483 178.343 175.800 0.100 0.000 1.097 361 F CA 1.397 59.509 58.000 0.187 0.000 1.264 361 F CB -0.347 38.794 39.000 0.236 0.000 1.001 361 F HN 0.004 nan 8.300 nan 0.000 0.479 362 A N -0.472 122.416 122.820 0.114 0.000 1.908 362 A HA -0.209 4.107 4.320 -0.006 0.000 0.218 362 A C 2.361 179.929 177.584 -0.028 0.000 1.181 362 A CA 2.215 54.254 52.037 0.003 0.000 0.627 362 A CB -1.309 17.726 19.000 0.058 0.000 0.818 362 A HN 0.449 nan 8.150 nan 0.000 0.445 363 S N -0.273 115.415 115.700 -0.021 0.000 2.382 363 S HA -0.007 4.459 4.470 -0.006 0.000 0.228 363 S C 2.277 176.925 174.600 0.080 0.000 1.027 363 S CA 1.117 59.291 58.200 -0.042 0.000 0.991 363 S CB -0.435 62.716 63.200 -0.081 0.000 0.823 363 S HN 0.810 nan 8.310 nan 0.000 0.469 364 A N 1.798 124.612 122.820 -0.010 0.000 1.930 364 A HA -0.000 4.316 4.320 -0.006 0.000 0.217 364 A C 2.068 179.643 177.584 -0.016 0.000 1.175 364 A CA 1.389 53.406 52.037 -0.033 0.000 0.627 364 A CB -0.673 18.303 19.000 -0.040 0.000 0.815 364 A HN 0.681 nan 8.150 nan 0.000 0.443 365 I N -3.053 117.417 120.570 -0.167 0.000 3.860 365 I HA 0.042 4.208 4.170 -0.006 0.000 0.319 365 I C 1.926 177.966 176.117 -0.129 0.000 1.279 365 I CA 0.755 61.930 61.300 -0.209 0.000 1.220 365 I CB -0.548 37.154 38.000 -0.496 0.000 1.027 365 I HN 0.487 nan 8.210 nan 0.000 0.428 366 H N 0.257 119.267 119.070 -0.100 0.000 2.521 366 H HA -0.053 4.499 4.556 -0.007 0.000 0.286 366 H C 0.143 175.316 175.328 -0.258 0.000 1.034 366 H CA 1.157 57.156 56.048 -0.082 0.000 1.278 366 H CB -0.187 29.556 29.762 -0.030 0.000 1.386 366 H HN 0.388 nan 8.280 nan 0.000 0.567 367 D N 1.012 120.858 120.400 -0.924 0.000 2.563 367 D HA 0.115 4.751 4.640 -0.006 0.000 0.237 367 D C -0.073 175.693 176.300 -0.891 0.000 1.282 367 D CA -0.272 53.040 54.000 -1.148 0.000 0.816 367 D CB 0.912 41.459 40.800 -0.422 0.000 1.066 367 D HN 0.111 nan 8.370 nan 0.000 0.501 368 V N 1.367 120.777 119.914 -0.839 0.000 2.673 368 V HA -0.005 4.111 4.120 -0.006 0.000 0.303 368 V C 0.690 176.569 176.094 -0.359 0.000 1.046 368 V CA 0.743 62.392 62.300 -1.086 0.000 1.126 368 V CB 0.844 32.206 31.823 -0.767 0.000 0.934 368 V HN 0.341 nan 8.190 nan 0.000 0.487 369 D N 2.939 123.147 120.400 -0.321 0.000 2.981 369 D HA -0.217 4.419 4.640 -0.006 0.000 0.223 369 D C 0.170 176.431 176.300 -0.064 0.000 1.151 369 D CA 1.201 55.201 54.000 0.001 0.000 0.827 369 D CB -1.543 39.357 40.800 0.167 0.000 1.101 369 D HN 0.865 nan 8.370 nan 0.000 0.426 370 H N 0.069 119.021 119.070 -0.197 0.000 3.046 370 H HA 0.118 4.671 4.556 -0.005 0.000 0.303 370 H C -1.467 173.621 175.328 -0.399 0.000 1.002 370 H CA -0.327 55.661 56.048 -0.100 0.000 1.460 370 H CB 1.203 30.949 29.762 -0.027 0.000 1.493 370 H HN 0.148 nan 8.280 nan 0.000 0.559 371 P HA 0.065 nan 4.420 nan 0.000 0.245 371 P C 0.692 178.103 177.300 0.185 0.000 1.212 371 P CA 1.075 64.201 63.100 0.043 0.000 0.774 371 P CB 0.440 32.186 31.700 0.078 0.000 0.999 372 G N -0.189 108.859 108.800 0.413 0.000 2.143 372 G HA2 -0.166 3.790 3.960 -0.006 0.000 0.248 372 G HA3 -0.166 3.790 3.960 -0.006 0.000 0.248 372 G C 0.058 175.066 174.900 0.181 0.000 0.991 372 G CA 0.175 45.435 45.100 0.267 0.000 0.689 372 G HN 0.577 nan 8.290 nan 0.000 0.522 373 V N -2.427 117.585 119.914 0.164 0.000 3.102 373 V HA 0.961 5.078 4.120 -0.006 0.000 0.312 373 V C 0.533 176.689 176.094 0.102 0.000 1.135 373 V CA -0.170 62.130 62.300 -0.002 0.000 1.022 373 V CB 1.587 33.205 31.823 -0.343 0.000 1.056 373 V HN 1.371 nan 8.190 nan 0.000 0.436 374 S N 1.312 117.063 115.700 0.085 0.000 2.614 374 S HA 0.287 4.753 4.470 -0.006 0.000 0.265 374 S C 0.810 175.461 174.600 0.086 0.000 1.303 374 S CA -0.161 58.094 58.200 0.092 0.000 1.000 374 S CB 0.588 63.823 63.200 0.059 0.000 0.935 374 S HN 0.811 nan 8.310 nan 0.000 0.551 375 N N 1.040 119.762 118.700 0.036 0.000 2.060 375 N HA -0.196 4.540 4.740 -0.006 0.000 0.195 375 N C 1.708 177.251 175.510 0.054 0.000 1.028 375 N CA 1.818 54.881 53.050 0.022 0.000 0.861 375 N CB -0.778 37.712 38.487 0.005 0.000 1.029 375 N HN 0.775 nan 8.380 nan 0.000 0.428 376 Q N 0.017 119.856 119.800 0.064 0.000 2.124 376 Q HA -0.029 4.307 4.340 -0.006 0.000 0.202 376 Q C 1.859 177.910 176.000 0.085 0.000 0.977 376 Q CA 1.106 56.943 55.803 0.057 0.000 0.850 376 Q CB -0.551 28.213 28.738 0.044 0.000 0.901 376 Q HN 0.422 nan 8.270 nan 0.000 0.429 377 F N -0.256 119.687 119.950 -0.013 0.000 2.134 377 F HA -0.150 4.373 4.527 -0.007 0.000 0.299 377 F C 1.524 177.321 175.800 -0.006 0.000 1.097 377 F CA 1.277 59.275 58.000 -0.004 0.000 1.264 377 F CB -0.068 38.937 39.000 0.008 0.000 1.001 377 F HN 0.083 nan 8.300 nan 0.000 0.479 378 L N -0.218 121.109 121.223 0.174 0.000 2.083 378 L HA -0.229 4.107 4.340 -0.006 0.000 0.209 378 L C 2.384 179.235 176.870 -0.032 0.000 1.083 378 L CA 1.258 56.133 54.840 0.057 0.000 0.752 378 L CB -0.663 41.432 42.059 0.061 0.000 0.899 378 L HN 0.207 nan 8.230 nan 0.000 0.433 379 I N -0.158 120.398 120.570 -0.022 0.000 2.233 379 I HA -0.241 3.925 4.170 -0.006 0.000 0.243 379 I C 2.091 178.165 176.117 -0.072 0.000 1.093 379 I CA 1.061 62.341 61.300 -0.033 0.000 1.380 379 I CB -0.340 37.653 38.000 -0.012 0.000 1.067 379 I HN 0.289 nan 8.210 nan 0.000 0.413 380 N N 0.341 118.978 118.700 -0.104 0.000 2.309 380 N HA -0.123 4.613 4.740 -0.006 0.000 0.182 380 N C 1.687 177.088 175.510 -0.183 0.000 1.018 380 N CA 1.781 54.751 53.050 -0.132 0.000 0.876 380 N CB -0.511 37.893 38.487 -0.138 0.000 0.972 380 N HN 0.454 nan 8.380 nan 0.000 0.434 381 T N -2.449 111.951 114.554 -0.256 0.000 3.129 381 T HA 0.098 4.444 4.350 -0.006 0.000 0.251 381 T C 0.217 174.836 174.700 -0.134 0.000 1.117 381 T CA -0.349 61.606 62.100 -0.242 0.000 1.034 381 T CB -0.136 68.513 68.868 -0.366 0.000 0.968 381 T HN -0.034 nan 8.240 nan 0.000 0.526 382 N N 2.073 120.713 118.700 -0.101 0.000 2.727 382 N HA -0.157 4.580 4.740 -0.006 0.000 0.249 382 N C 0.039 175.515 175.510 -0.056 0.000 1.048 382 N CA 0.956 53.967 53.050 -0.065 0.000 0.714 382 N CB -2.042 36.412 38.487 -0.055 0.000 0.959 382 N HN 0.924 nan 8.380 nan 0.000 0.544 383 S N -1.434 114.233 115.700 -0.055 0.000 2.573 383 S HA 0.072 4.538 4.470 -0.006 0.000 0.277 383 S C 1.388 175.965 174.600 -0.038 0.000 1.346 383 S CA -0.028 58.149 58.200 -0.038 0.000 1.034 383 S CB 1.826 65.012 63.200 -0.023 0.000 0.879 383 S HN 0.409 nan 8.310 nan 0.000 0.528 384 E N 1.440 121.616 120.200 -0.039 0.000 2.085 384 E HA -0.163 4.184 4.350 -0.006 0.000 0.194 384 E C 1.734 178.292 176.600 -0.070 0.000 0.994 384 E CA 1.123 57.492 56.400 -0.052 0.000 0.801 384 E CB -0.201 29.471 29.700 -0.047 0.000 0.743 384 E HN 0.783 nan 8.360 nan 0.000 0.453 385 L N 0.315 121.497 121.223 -0.069 0.000 2.012 385 L HA -0.230 4.106 4.340 -0.006 0.000 0.210 385 L C 2.644 179.524 176.870 0.016 0.000 1.073 385 L CA 1.412 56.218 54.840 -0.057 0.000 0.748 385 L CB -0.542 41.459 42.059 -0.098 0.000 0.891 385 L HN 0.294 nan 8.230 nan 0.000 0.431 386 A N -0.515 122.308 122.820 0.006 0.000 1.933 386 A HA -0.240 4.076 4.320 -0.006 0.000 0.218 386 A C 2.142 179.730 177.584 0.007 0.000 1.175 386 A CA 1.561 53.613 52.037 0.025 0.000 0.628 386 A CB -0.625 18.375 19.000 0.000 0.000 0.814 386 A HN 0.366 nan 8.150 nan 0.000 0.444 387 L N -1.290 119.914 121.223 -0.031 0.000 2.017 387 L HA -0.144 4.192 4.340 -0.006 0.000 0.208 387 L C 2.496 179.316 176.870 -0.083 0.000 1.073 387 L CA 2.542 57.354 54.840 -0.047 0.000 0.745 387 L CB -0.426 41.602 42.059 -0.052 0.000 0.894 387 L HN 0.461 nan 8.230 nan 0.000 0.432 388 M N -1.531 117.975 119.600 -0.157 0.000 2.117 388 M HA -0.229 4.247 4.480 -0.006 0.000 0.262 388 M C 1.139 177.213 176.300 -0.377 0.000 1.065 388 M CA 1.845 56.949 55.300 -0.326 0.000 1.114 388 M CB -0.361 31.921 32.600 -0.529 0.000 1.361 388 M HN 0.280 nan 8.290 nan 0.000 0.408 389 Y N 0.541 120.831 120.300 -0.017 0.000 2.571 389 Y HA 0.329 4.880 4.550 0.002 0.000 0.275 389 Y C 0.373 176.267 175.900 -0.010 0.000 1.179 389 Y CA -0.732 57.362 58.100 -0.010 0.000 1.242 389 Y CB -0.650 37.801 38.460 -0.014 0.000 1.126 389 Y HN 0.310 nan 8.280 nan 0.000 0.524 390 N N 1.394 120.142 118.700 0.081 0.000 2.716 390 N HA -0.249 4.487 4.740 -0.006 0.000 0.250 390 N C -0.602 174.941 175.510 0.055 0.000 1.033 390 N CA 1.420 54.501 53.050 0.050 0.000 0.727 390 N CB -1.030 37.484 38.487 0.044 0.000 0.950 390 N HN 0.473 nan 8.380 nan 0.000 0.541 391 D N -2.383 118.052 120.400 0.059 0.000 3.070 391 D HA -0.162 4.475 4.640 -0.006 0.000 0.220 391 D C -0.726 175.597 176.300 0.038 0.000 1.176 391 D CA 1.538 55.562 54.000 0.039 0.000 0.924 391 D CB -1.390 39.421 40.800 0.019 0.000 1.124 391 D HN 0.479 nan 8.370 nan 0.000 0.411 392 S N -0.348 115.385 115.700 0.055 0.000 2.566 392 S HA 0.424 4.890 4.470 -0.006 0.000 0.324 392 S C 0.259 174.863 174.600 0.007 0.000 1.081 392 S CA -0.470 57.751 58.200 0.035 0.000 1.105 392 S CB 2.012 65.239 63.200 0.044 0.000 0.981 392 S HN 0.154 nan 8.310 nan 0.000 0.464 393 S N 1.546 117.238 115.700 -0.014 0.000 3.447 393 S HA -0.131 4.335 4.470 -0.006 0.000 0.371 393 S C 1.351 175.871 174.600 -0.133 0.000 0.951 393 S CA 0.318 58.486 58.200 -0.053 0.000 1.269 393 S CB -1.432 61.738 63.200 -0.049 0.000 0.919 393 S HN 0.629 nan 8.310 nan 0.000 0.516 394 V N 0.852 120.708 119.914 -0.098 0.000 2.237 394 V HA -0.223 3.893 4.120 -0.006 0.000 0.245 394 V C 2.252 178.188 176.094 -0.263 0.000 1.046 394 V CA 2.362 64.592 62.300 -0.115 0.000 1.007 394 V CB -0.446 31.368 31.823 -0.015 0.000 0.638 394 V HN 0.694 nan 8.190 nan 0.000 0.445 395 L N -0.456 120.608 121.223 -0.265 0.000 2.046 395 L HA -0.195 4.141 4.340 -0.006 0.000 0.208 395 L C 2.632 179.081 176.870 -0.702 0.000 1.077 395 L CA 1.550 56.097 54.840 -0.488 0.000 0.747 395 L CB -0.513 41.266 42.059 -0.467 0.000 0.896 395 L HN 0.355 nan 8.230 nan 0.000 0.432 396 E N -0.216 119.786 120.200 -0.330 0.000 2.106 396 E HA -0.157 4.189 4.350 -0.006 0.000 0.192 396 E C 1.974 178.460 176.600 -0.191 0.000 0.984 396 E CA 0.745 57.072 56.400 -0.122 0.000 0.806 396 E CB -0.197 29.511 29.700 0.014 0.000 0.750 396 E HN 0.339 nan 8.360 nan 0.000 0.458 397 N N 0.106 118.595 118.700 -0.352 0.000 2.104 397 N HA -0.197 4.539 4.740 -0.006 0.000 0.190 397 N C 1.803 177.041 175.510 -0.453 0.000 1.024 397 N CA 1.326 54.070 53.050 -0.511 0.000 0.853 397 N CB -0.314 37.513 38.487 -1.101 0.000 1.008 397 N HN 0.257 nan 8.380 nan 0.000 0.424 398 H N 0.862 119.569 119.070 -0.604 0.000 2.353 398 H HA -0.063 4.488 4.556 -0.009 0.000 0.300 398 H C 1.826 177.060 175.328 -0.156 0.000 1.090 398 H CA 1.753 57.638 56.048 -0.271 0.000 1.327 398 H CB -0.176 29.447 29.762 -0.231 0.000 1.383 398 H HN 0.305 nan 8.280 nan 0.000 0.508 399 H N -0.050 118.915 119.070 -0.174 0.000 2.319 399 H HA -0.131 4.422 4.556 -0.005 0.000 0.297 399 H C 2.663 177.879 175.328 -0.188 0.000 1.097 399 H CA 1.543 57.459 56.048 -0.221 0.000 1.285 399 H CB -0.655 29.025 29.762 -0.137 0.000 1.368 399 H HN 0.347 nan 8.280 nan 0.000 0.495 400 L N 0.041 121.278 121.223 0.023 0.000 1.994 400 L HA -0.154 4.182 4.340 -0.006 0.000 0.208 400 L C 2.888 179.863 176.870 0.175 0.000 1.071 400 L CA 1.087 55.975 54.840 0.081 0.000 0.745 400 L CB -0.541 41.637 42.059 0.197 0.000 0.892 400 L HN 0.235 nan 8.230 nan 0.000 0.431 401 A N -0.519 122.383 122.820 0.138 0.000 1.908 401 A HA -0.178 4.138 4.320 -0.006 0.000 0.218 401 A C 2.309 179.955 177.584 0.104 0.000 1.181 401 A CA 2.028 54.183 52.037 0.196 0.000 0.627 401 A CB -0.905 18.235 19.000 0.234 0.000 0.818 401 A HN 0.217 nan 8.150 nan 0.000 0.445 402 V N -0.186 119.670 119.914 -0.096 0.000 2.358 402 V HA -0.158 3.958 4.120 -0.006 0.000 0.246 402 V C 2.826 178.870 176.094 -0.085 0.000 1.047 402 V CA 1.931 64.136 62.300 -0.157 0.000 1.035 402 V CB -1.445 30.170 31.823 -0.347 0.000 0.658 402 V HN 0.620 nan 8.190 nan 0.000 0.452 403 G N -0.739 107.999 108.800 -0.105 0.000 2.418 403 G HA2 -0.237 3.719 3.960 -0.006 0.000 0.217 403 G HA3 -0.237 3.719 3.960 -0.006 0.000 0.217 403 G C 1.435 176.393 174.900 0.098 0.000 1.158 403 G CA 0.849 45.891 45.100 -0.098 0.000 0.771 403 G HN 0.464 nan 8.290 nan 0.000 0.545 404 F N 0.729 120.824 119.950 0.242 0.000 2.234 404 F HA 0.179 4.703 4.527 -0.004 0.000 0.296 404 F C 2.484 178.390 175.800 0.177 0.000 1.089 404 F CA 1.169 59.323 58.000 0.256 0.000 1.343 404 F CB -0.223 38.888 39.000 0.185 0.000 1.040 404 F HN 0.023 nan 8.300 nan 0.000 0.498 405 K N 0.977 121.551 120.400 0.291 0.000 2.103 405 K HA -0.117 4.199 4.320 -0.006 0.000 0.207 405 K C 1.807 178.488 176.600 0.136 0.000 1.048 405 K CA 1.292 57.682 56.287 0.171 0.000 0.930 405 K CB -0.578 31.983 32.500 0.102 0.000 0.716 405 K HN 0.258 nan 8.250 nan 0.000 0.444 406 L N 0.448 121.747 121.223 0.128 0.000 2.362 406 L HA -0.092 4.244 4.340 -0.006 0.000 0.219 406 L C 1.840 178.875 176.870 0.275 0.000 1.134 406 L CA 0.460 55.361 54.840 0.101 0.000 0.807 406 L CB -0.316 41.706 42.059 -0.060 0.000 0.927 406 L HN 0.191 nan 8.230 nan 0.000 0.447 407 L N -0.654 120.764 121.223 0.325 0.000 2.265 407 L HA -0.196 4.140 4.340 -0.006 0.000 0.215 407 L C 2.315 179.260 176.870 0.126 0.000 1.117 407 L CA 0.794 55.746 54.840 0.187 0.000 0.782 407 L CB -0.377 41.752 42.059 0.118 0.000 0.914 407 L HN 0.358 nan 8.230 nan 0.000 0.441 408 Q N -0.091 119.783 119.800 0.123 0.000 2.403 408 Q HA 0.087 4.423 4.340 -0.006 0.000 0.203 408 Q C 0.376 176.420 176.000 0.073 0.000 0.932 408 Q CA 0.319 56.173 55.803 0.086 0.000 0.945 408 Q CB 0.151 28.936 28.738 0.079 0.000 1.045 408 Q HN 0.580 nan 8.270 nan 0.000 0.511 409 E N 1.179 121.428 120.200 0.083 0.000 2.397 409 E HA 0.038 4.384 4.350 -0.006 0.000 0.254 409 E C -0.200 176.435 176.600 0.059 0.000 1.231 409 E CA -0.383 56.056 56.400 0.065 0.000 0.954 409 E CB 0.500 30.237 29.700 0.061 0.000 1.024 409 E HN -0.061 nan 8.360 nan 0.000 0.481 410 E N 1.528 121.756 120.200 0.047 0.000 2.493 410 E HA -0.140 4.206 4.350 -0.006 0.000 0.255 410 E C -0.358 176.266 176.600 0.038 0.000 0.999 410 E CA 0.297 56.720 56.400 0.037 0.000 0.934 410 E CB -0.187 29.531 29.700 0.030 0.000 0.940 410 E HN 0.510 nan 8.360 nan 0.000 0.473 411 N N 2.861 121.582 118.700 0.033 0.000 2.727 411 N HA -0.232 4.504 4.740 -0.006 0.000 0.249 411 N C -0.705 174.830 175.510 0.041 0.000 1.048 411 N CA 1.074 54.141 53.050 0.029 0.000 0.714 411 N CB -1.438 37.062 38.487 0.022 0.000 0.959 411 N HN 0.487 nan 8.380 nan 0.000 0.544 412 C N -1.142 118.193 119.300 0.058 0.000 3.228 412 C HA 0.249 4.705 4.460 -0.006 0.000 0.290 412 C C 0.644 175.642 174.990 0.013 0.000 1.301 412 C CA -0.563 58.523 59.018 0.112 0.000 1.703 412 C CB -0.455 27.408 27.740 0.205 0.000 2.141 412 C HN 0.516 nan 8.230 nan 0.000 0.656 413 D N 2.137 122.513 120.400 -0.039 0.000 2.470 413 D HA 0.113 4.749 4.640 -0.006 0.000 0.226 413 D C 1.319 177.482 176.300 -0.229 0.000 1.196 413 D CA -0.123 53.802 54.000 -0.124 0.000 0.979 413 D CB -0.074 40.708 40.800 -0.031 0.000 1.059 413 D HN 0.595 nan 8.370 nan 0.000 0.515 414 I N -0.961 119.304 120.570 -0.509 0.000 2.916 414 I HA -0.054 4.112 4.170 -0.006 0.000 0.267 414 I C 0.482 176.280 176.117 -0.533 0.000 1.263 414 I CA 0.629 61.592 61.300 -0.562 0.000 1.471 414 I CB -0.335 37.209 38.000 -0.761 0.000 1.089 414 I HN 0.015 nan 8.210 nan 0.000 0.468 415 F N 2.239 122.102 119.950 -0.145 0.000 2.639 415 F HA 0.192 4.714 4.527 -0.008 0.000 0.300 415 F C 2.273 178.042 175.800 -0.053 0.000 1.109 415 F CA -0.607 57.320 58.000 -0.121 0.000 1.335 415 F CB -0.753 38.133 39.000 -0.189 0.000 1.014 415 F HN 0.225 nan 8.300 nan 0.000 0.537 416 Q N -0.227 119.613 119.800 0.068 0.000 2.226 416 Q HA -0.173 4.164 4.340 -0.006 0.000 0.204 416 Q C 0.828 176.872 176.000 0.073 0.000 0.975 416 Q CA 1.611 57.449 55.803 0.059 0.000 0.866 416 Q CB -0.352 28.403 28.738 0.028 0.000 0.915 416 Q HN 0.247 nan 8.270 nan 0.000 0.440 417 N N 0.005 118.762 118.700 0.095 0.000 2.280 417 N HA 0.149 4.885 4.740 -0.006 0.000 0.192 417 N C -0.585 174.995 175.510 0.117 0.000 1.109 417 N CA 0.022 53.130 53.050 0.096 0.000 0.855 417 N CB 0.371 38.915 38.487 0.095 0.000 0.974 417 N HN 0.135 nan 8.380 nan 0.000 0.482 418 L N 1.279 122.583 121.223 0.134 0.000 2.417 418 L HA 0.127 4.463 4.340 -0.006 0.000 0.268 418 L C 1.418 178.329 176.870 0.068 0.000 1.158 418 L CA -0.054 54.860 54.840 0.123 0.000 0.819 418 L CB 0.525 42.632 42.059 0.080 0.000 1.112 418 L HN 0.087 nan 8.230 nan 0.000 0.458 419 T N -0.919 113.670 114.554 0.058 0.000 2.748 419 T HA 0.092 4.439 4.350 -0.006 0.000 0.304 419 T C 1.159 175.863 174.700 0.006 0.000 1.041 419 T CA -0.442 61.676 62.100 0.030 0.000 1.033 419 T CB 0.637 69.521 68.868 0.027 0.000 0.995 419 T HN 0.506 nan 8.240 nan 0.000 0.536 420 K N 0.852 121.251 120.400 -0.003 0.000 2.063 420 K HA -0.072 4.244 4.320 -0.006 0.000 0.208 420 K C 2.179 178.759 176.600 -0.033 0.000 1.048 420 K CA 1.650 57.925 56.287 -0.021 0.000 0.928 420 K CB -0.417 32.072 32.500 -0.019 0.000 0.713 420 K HN 0.671 nan 8.250 nan 0.000 0.442 421 K N 0.136 120.523 120.400 -0.022 0.000 2.032 421 K HA -0.179 4.137 4.320 -0.006 0.000 0.209 421 K C 2.361 178.942 176.600 -0.032 0.000 1.048 421 K CA 1.847 58.119 56.287 -0.026 0.000 0.927 421 K CB -0.145 32.349 32.500 -0.011 0.000 0.712 421 K HN 0.324 nan 8.250 nan 0.000 0.441 422 Q N 0.306 120.096 119.800 -0.016 0.000 2.084 422 Q HA -0.144 4.192 4.340 -0.006 0.000 0.202 422 Q C 2.198 178.136 176.000 -0.103 0.000 0.978 422 Q CA 1.406 57.196 55.803 -0.022 0.000 0.844 422 Q CB -0.034 28.726 28.738 0.035 0.000 0.898 422 Q HN 0.263 nan 8.270 nan 0.000 0.426 423 R N 0.285 120.717 120.500 -0.113 0.000 2.075 423 R HA -0.121 4.215 4.340 -0.006 0.000 0.232 423 R C 2.313 178.512 176.300 -0.169 0.000 1.126 423 R CA 1.188 57.181 56.100 -0.180 0.000 0.963 423 R CB -0.139 30.087 30.300 -0.124 0.000 0.858 423 R HN 0.356 nan 8.270 nan 0.000 0.435 424 Q N -0.041 119.688 119.800 -0.119 0.000 2.084 424 Q HA -0.158 4.178 4.340 -0.006 0.000 0.202 424 Q C 2.256 178.191 176.000 -0.109 0.000 0.978 424 Q CA 1.722 57.458 55.803 -0.113 0.000 0.844 424 Q CB -0.140 28.544 28.738 -0.089 0.000 0.898 424 Q HN 0.210 nan 8.270 nan 0.000 0.426 425 S N 0.690 116.334 115.700 -0.094 0.000 2.345 425 S HA -0.145 4.321 4.470 -0.006 0.000 0.220 425 S C 1.913 176.480 174.600 -0.056 0.000 1.031 425 S CA 0.918 59.076 58.200 -0.070 0.000 0.996 425 S CB -0.231 62.947 63.200 -0.038 0.000 0.882 425 S HN 0.313 nan 8.310 nan 0.000 0.445 426 L N 2.217 123.368 121.223 -0.121 0.000 1.989 426 L HA -0.044 4.293 4.340 -0.006 0.000 0.211 426 L C 2.508 179.328 176.870 -0.082 0.000 1.071 426 L CA 2.282 57.019 54.840 -0.171 0.000 0.749 426 L CB -0.890 40.918 42.059 -0.417 0.000 0.890 426 L HN 0.322 nan 8.230 nan 0.000 0.431 427 R N -0.335 120.098 120.500 -0.112 0.000 2.083 427 R HA -0.256 4.080 4.340 -0.006 0.000 0.237 427 R C 2.516 178.834 176.300 0.030 0.000 1.137 427 R CA 2.182 58.253 56.100 -0.049 0.000 0.951 427 R CB -0.334 29.825 30.300 -0.236 0.000 0.851 427 R HN 0.448 nan 8.270 nan 0.000 0.434 428 K N 0.075 120.469 120.400 -0.009 0.000 2.063 428 K HA -0.167 4.149 4.320 -0.006 0.000 0.208 428 K C 2.142 178.823 176.600 0.136 0.000 1.048 428 K CA 1.918 58.226 56.287 0.035 0.000 0.928 428 K CB -0.059 32.421 32.500 -0.033 0.000 0.713 428 K HN 0.207 nan 8.250 nan 0.000 0.442 429 M N 0.173 119.867 119.600 0.157 0.000 2.117 429 M HA -0.166 4.310 4.480 -0.006 0.000 0.262 429 M C 2.157 178.546 176.300 0.149 0.000 1.065 429 M CA 1.304 56.716 55.300 0.188 0.000 1.114 429 M CB -0.102 32.590 32.600 0.153 0.000 1.361 429 M HN 0.014 nan 8.290 nan 0.000 0.408 430 V N 0.707 120.729 119.914 0.181 0.000 2.343 430 V HA -0.261 3.855 4.120 -0.006 0.000 0.247 430 V C 2.194 178.425 176.094 0.229 0.000 1.051 430 V CA 1.723 64.163 62.300 0.234 0.000 1.036 430 V CB -0.507 31.555 31.823 0.397 0.000 0.654 430 V HN 0.415 nan 8.190 nan 0.000 0.451 431 I N 0.053 120.779 120.570 0.260 0.000 2.179 431 I HA -0.247 3.919 4.170 -0.006 0.000 0.242 431 I C 2.310 178.509 176.117 0.137 0.000 1.088 431 I CA 1.707 63.133 61.300 0.210 0.000 1.357 431 I CB -0.510 37.591 38.000 0.169 0.000 1.051 431 I HN 0.311 nan 8.210 nan 0.000 0.409 432 D N 0.878 121.355 120.400 0.128 0.000 2.123 432 D HA -0.149 4.487 4.640 -0.006 0.000 0.196 432 D C 2.219 178.558 176.300 0.065 0.000 0.992 432 D CA 1.388 55.448 54.000 0.099 0.000 0.833 432 D CB -0.182 40.696 40.800 0.130 0.000 0.954 432 D HN 0.340 nan 8.370 nan 0.000 0.455 433 I N 0.161 120.771 120.570 0.066 0.000 2.163 433 I HA -0.213 3.953 4.170 -0.006 0.000 0.240 433 I C 2.395 178.541 176.117 0.048 0.000 1.081 433 I CA 0.629 61.950 61.300 0.035 0.000 1.353 433 I CB -0.109 37.905 38.000 0.023 0.000 1.054 433 I HN -0.118 nan 8.210 nan 0.000 0.407 434 V N 0.907 120.870 119.914 0.081 0.000 2.427 434 V HA -0.226 3.891 4.120 -0.006 0.000 0.248 434 V C 2.328 178.480 176.094 0.097 0.000 1.051 434 V CA 1.431 63.794 62.300 0.104 0.000 1.048 434 V CB -0.474 31.422 31.823 0.122 0.000 0.666 434 V HN 0.369 nan 8.190 nan 0.000 0.456 435 L N 0.325 121.593 121.223 0.075 0.000 2.191 435 L HA -0.117 4.219 4.340 -0.006 0.000 0.212 435 L C 2.508 179.397 176.870 0.032 0.000 1.103 435 L CA 1.344 56.214 54.840 0.049 0.000 0.769 435 L CB -0.648 41.435 42.059 0.040 0.000 0.908 435 L HN 0.377 nan 8.230 nan 0.000 0.438 436 A N -0.316 122.514 122.820 0.018 0.000 2.209 436 A HA -0.098 4.219 4.320 -0.006 0.000 0.212 436 A C 2.198 179.752 177.584 -0.050 0.000 1.158 436 A CA 1.380 53.397 52.037 -0.034 0.000 0.742 436 A CB -0.671 18.295 19.000 -0.056 0.000 0.790 436 A HN 0.506 nan 8.150 nan 0.000 0.472 437 T N -2.588 111.994 114.554 0.048 0.000 3.088 437 T HA -0.004 4.343 4.350 -0.006 0.000 0.259 437 T C 0.583 175.378 174.700 0.159 0.000 1.122 437 T CA 0.327 62.510 62.100 0.138 0.000 1.095 437 T CB -0.402 68.599 68.868 0.222 0.000 0.930 437 T HN 0.319 nan 8.240 nan 0.000 0.508 438 D N 1.449 121.909 120.400 0.101 0.000 2.472 438 D HA -0.014 4.622 4.640 -0.006 0.000 0.248 438 D C 1.159 177.520 176.300 0.101 0.000 1.174 438 D CA -0.139 53.918 54.000 0.095 0.000 0.883 438 D CB 0.701 41.532 40.800 0.051 0.000 1.149 438 D HN 0.003 nan 8.370 nan 0.000 0.488 439 M N 2.734 122.420 119.600 0.144 0.000 2.358 439 M HA -0.159 4.317 4.480 -0.006 0.000 0.264 439 M C 2.089 178.475 176.300 0.144 0.000 1.064 439 M CA 0.818 56.224 55.300 0.176 0.000 1.093 439 M CB -1.146 31.554 32.600 0.167 0.000 1.401 439 M HN 0.535 nan 8.290 nan 0.000 0.440 440 S N -0.186 115.573 115.700 0.097 0.000 2.469 440 S HA -0.098 4.369 4.470 -0.006 0.000 0.238 440 S C 1.533 176.176 174.600 0.071 0.000 0.998 440 S CA 0.776 59.023 58.200 0.078 0.000 0.957 440 S CB -0.212 63.019 63.200 0.052 0.000 0.764 440 S HN 0.353 nan 8.310 nan 0.000 0.514 441 K N 0.428 120.860 120.400 0.053 0.000 2.404 441 K HA 0.136 4.453 4.320 -0.006 0.000 0.194 441 K C 1.476 178.069 176.600 -0.012 0.000 1.023 441 K CA 0.567 56.858 56.287 0.008 0.000 1.094 441 K CB -0.450 32.031 32.500 -0.031 0.000 0.841 441 K HN 0.691 nan 8.250 nan 0.000 0.523 442 H N 1.739 120.785 119.070 -0.040 0.000 2.290 442 H HA -0.063 4.488 4.556 -0.007 0.000 0.298 442 H C 1.896 177.244 175.328 0.033 0.000 1.087 442 H CA 2.027 58.069 56.048 -0.011 0.000 1.291 442 H CB 0.188 30.050 29.762 0.168 0.000 1.369 442 H HN -0.095 nan 8.280 nan 0.000 0.492 443 M N 0.379 119.970 119.600 -0.014 0.000 2.086 443 M HA -0.155 4.321 4.480 -0.006 0.000 0.261 443 M C 1.922 178.165 176.300 -0.095 0.000 1.067 443 M CA 1.242 56.503 55.300 -0.064 0.000 1.116 443 M CB -0.953 31.689 32.600 0.071 0.000 1.348 443 M HN 0.376 nan 8.290 nan 0.000 0.407 444 N N 0.764 119.431 118.700 -0.054 0.000 2.120 444 N HA -0.120 4.616 4.740 -0.006 0.000 0.188 444 N C 1.715 177.179 175.510 -0.078 0.000 1.024 444 N CA 0.896 53.916 53.050 -0.049 0.000 0.852 444 N CB -0.558 37.913 38.487 -0.026 0.000 1.003 444 N HN 0.169 nan 8.380 nan 0.000 0.424 445 L N 0.585 121.736 121.223 -0.120 0.000 2.017 445 L HA -0.057 4.279 4.340 -0.006 0.000 0.208 445 L C 2.013 178.809 176.870 -0.124 0.000 1.073 445 L CA 1.175 55.936 54.840 -0.131 0.000 0.745 445 L CB -0.842 41.094 42.059 -0.205 0.000 0.894 445 L HN 0.123 nan 8.230 nan 0.000 0.432 446 L N -0.354 120.745 121.223 -0.206 0.000 2.017 446 L HA -0.104 4.233 4.340 -0.006 0.000 0.208 446 L C 2.541 179.363 176.870 -0.081 0.000 1.073 446 L CA 2.093 56.835 54.840 -0.162 0.000 0.745 446 L CB -1.307 40.583 42.059 -0.283 0.000 0.894 446 L HN 0.278 nan 8.230 nan 0.000 0.432 447 A N -0.519 122.256 122.820 -0.075 0.000 1.884 447 A HA -0.281 4.036 4.320 -0.006 0.000 0.219 447 A C 2.012 179.579 177.584 -0.028 0.000 1.197 447 A CA 2.220 54.235 52.037 -0.036 0.000 0.637 447 A CB -1.019 17.966 19.000 -0.027 0.000 0.827 447 A HN 0.571 nan 8.150 nan 0.000 0.450 448 D N -0.738 119.643 120.400 -0.033 0.000 2.178 448 D HA -0.090 4.546 4.640 -0.006 0.000 0.202 448 D C 1.804 178.092 176.300 -0.020 0.000 0.974 448 D CA 1.118 55.104 54.000 -0.024 0.000 0.841 448 D CB -0.369 40.417 40.800 -0.024 0.000 0.953 448 D HN 0.366 nan 8.370 nan 0.000 0.478 449 L N 1.221 122.433 121.223 -0.019 0.000 2.093 449 L HA -0.118 4.218 4.340 -0.006 0.000 0.208 449 L C 1.915 178.774 176.870 -0.017 0.000 1.085 449 L CA 1.678 56.514 54.840 -0.006 0.000 0.755 449 L CB -0.216 41.855 42.059 0.020 0.000 0.904 449 L HN -0.170 nan 8.230 nan 0.000 0.435 450 K N -1.182 119.208 120.400 -0.017 0.000 2.026 450 K HA -0.147 4.169 4.320 -0.006 0.000 0.208 450 K C 1.906 178.493 176.600 -0.021 0.000 1.048 450 K CA 1.988 58.265 56.287 -0.017 0.000 0.929 450 K CB -0.515 31.979 32.500 -0.009 0.000 0.713 450 K HN 0.366 nan 8.250 nan 0.000 0.439 451 T N 1.801 116.344 114.554 -0.019 0.000 2.759 451 T HA -0.209 4.137 4.350 -0.006 0.000 0.269 451 T C 1.759 176.444 174.700 -0.025 0.000 1.042 451 T CA 1.650 63.738 62.100 -0.019 0.000 1.140 451 T CB -0.138 68.721 68.868 -0.015 0.000 0.864 451 T HN 0.276 nan 8.240 nan 0.000 0.455 452 M N 0.829 120.412 119.600 -0.029 0.000 2.099 452 M HA -0.085 4.391 4.480 -0.006 0.000 0.262 452 M C 2.137 178.406 176.300 -0.051 0.000 1.067 452 M CA 1.474 56.752 55.300 -0.038 0.000 1.124 452 M CB -0.284 32.293 32.600 -0.037 0.000 1.353 452 M HN 0.050 nan 8.290 nan 0.000 0.410 453 V N 0.938 120.818 119.914 -0.057 0.000 2.392 453 V HA -0.277 3.839 4.120 -0.006 0.000 0.249 453 V C 2.038 178.098 176.094 -0.057 0.000 1.059 453 V CA 2.225 64.483 62.300 -0.069 0.000 1.051 453 V CB -0.994 30.788 31.823 -0.069 0.000 0.658 453 V HN 0.555 nan 8.190 nan 0.000 0.455 454 E N 0.570 120.744 120.200 -0.043 0.000 2.038 454 E HA -0.213 4.134 4.350 -0.006 0.000 0.195 454 E C 2.159 178.737 176.600 -0.037 0.000 1.000 454 E CA 1.957 58.335 56.400 -0.036 0.000 0.803 454 E CB -0.363 29.321 29.700 -0.026 0.000 0.750 454 E HN 0.769 nan 8.360 nan 0.000 0.448 455 T N -0.462 114.071 114.554 -0.036 0.000 3.194 455 T HA 0.018 4.364 4.350 -0.006 0.000 0.251 455 T C 0.630 175.304 174.700 -0.043 0.000 1.132 455 T CA -0.211 61.868 62.100 -0.035 0.000 1.028 455 T CB -0.164 68.687 68.868 -0.029 0.000 0.976 455 T HN -0.047 nan 8.240 nan 0.000 0.535 456 K N 1.664 122.032 120.400 -0.053 0.000 2.569 456 K HA -0.043 4.273 4.320 -0.006 0.000 0.280 456 K C -0.211 176.354 176.600 -0.058 0.000 0.984 456 K CA 0.420 56.668 56.287 -0.064 0.000 1.064 456 K CB 0.255 32.710 32.500 -0.076 0.000 0.866 456 K HN 0.373 nan 8.250 nan 0.000 0.492 457 K N 3.469 123.831 120.400 -0.063 0.000 2.422 457 K HA 0.419 4.735 4.320 -0.006 0.000 0.251 457 K C -1.082 175.479 176.600 -0.065 0.000 0.933 457 K CA -0.907 55.346 56.287 -0.057 0.000 0.798 457 K CB 1.661 34.132 32.500 -0.049 0.000 1.238 457 K HN 0.464 nan 8.250 nan 0.000 0.428 458 V N -1.216 118.664 119.914 -0.058 0.000 3.105 458 V HA 0.796 4.912 4.120 -0.006 0.000 0.311 458 V C -1.006 175.057 176.094 -0.051 0.000 1.282 458 V CA -0.392 61.872 62.300 -0.060 0.000 1.065 458 V CB 1.600 33.389 31.823 -0.057 0.000 1.136 458 V HN 0.938 nan 8.190 nan 0.000 0.469 459 T N -2.536 111.988 114.554 -0.049 0.000 2.993 459 T HA 0.729 5.075 4.350 -0.006 0.000 0.312 459 T C 0.068 174.746 174.700 -0.037 0.000 1.115 459 T CA 0.236 62.311 62.100 -0.042 0.000 1.027 459 T CB 0.770 69.612 68.868 -0.044 0.000 1.116 459 T HN 2.424 nan 8.240 nan 0.000 0.464 460 S N 0.855 116.537 115.700 -0.030 0.000 3.545 460 S HA 0.357 4.824 4.470 -0.006 0.000 0.421 460 S C 1.450 176.034 174.600 -0.027 0.000 1.160 460 S CA 1.038 59.223 58.200 -0.026 0.000 1.002 460 S CB -1.698 61.489 63.200 -0.022 0.000 0.703 460 S HN 2.548 nan 8.310 nan 0.000 0.505 461 S N 0.827 116.512 115.700 -0.025 0.000 1.380 461 S HA 0.309 4.775 4.470 -0.006 0.000 0.250 461 S C 1.946 176.528 174.600 -0.030 0.000 0.751 461 S CA 1.125 59.309 58.200 -0.027 0.000 1.103 461 S CB -1.972 61.211 63.200 -0.029 0.000 1.220 461 S HN 2.801 nan 8.310 nan 0.000 0.497 462 G N -0.296 108.484 108.800 -0.034 0.000 2.142 462 G HA2 0.156 4.112 3.960 -0.006 0.000 0.225 462 G HA3 0.156 4.112 3.960 -0.006 0.000 0.225 462 G C 0.283 175.152 174.900 -0.051 0.000 1.015 462 G CA 0.548 45.625 45.100 -0.037 0.000 0.716 462 G HN 1.745 nan 8.290 nan 0.000 0.508 463 V N 0.993 120.873 119.914 -0.056 0.000 2.583 463 V HA 0.549 4.665 4.120 -0.006 0.000 0.287 463 V C 1.235 177.277 176.094 -0.088 0.000 1.051 463 V CA -0.666 61.591 62.300 -0.072 0.000 1.010 463 V CB 1.544 33.326 31.823 -0.069 0.000 0.988 463 V HN 0.487 nan 8.190 nan 0.000 0.478 464 L N 4.621 125.778 121.223 -0.111 0.000 2.499 464 L HA 0.202 4.538 4.340 -0.006 0.000 0.281 464 L C -0.332 176.460 176.870 -0.131 0.000 1.234 464 L CA 0.456 55.220 54.840 -0.126 0.000 0.839 464 L CB 0.617 42.583 42.059 -0.155 0.000 1.104 464 L HN 0.616 nan 8.230 nan 0.000 0.500 465 L N 5.569 126.723 121.223 -0.115 0.000 2.333 465 L HA 0.601 4.937 4.340 -0.006 0.000 0.280 465 L C -1.474 175.332 176.870 -0.107 0.000 1.004 465 L CA -0.173 54.603 54.840 -0.106 0.000 0.820 465 L CB 1.140 43.153 42.059 -0.077 0.000 1.247 465 L HN 0.482 nan 8.230 nan 0.000 0.416 466 L N 5.617 126.768 121.223 -0.120 0.000 2.457 466 L HA 0.433 4.769 4.340 -0.006 0.000 0.266 466 L C -0.173 176.655 176.870 -0.069 0.000 0.979 466 L CA -0.449 54.331 54.840 -0.101 0.000 0.857 466 L CB 1.722 43.696 42.059 -0.142 0.000 1.213 466 L HN 0.550 nan 8.230 nan 0.000 0.418 467 D N 0.962 121.339 120.400 -0.039 0.000 2.197 467 D HA -0.021 4.615 4.640 -0.006 0.000 0.212 467 D C 0.449 176.755 176.300 0.010 0.000 0.963 467 D CA 1.030 55.020 54.000 -0.018 0.000 0.864 467 D CB 0.199 40.992 40.800 -0.012 0.000 1.009 467 D HN 0.620 nan 8.370 nan 0.000 0.479 468 N N -1.262 117.450 118.700 0.020 0.000 2.443 468 N HA 0.063 4.799 4.740 -0.006 0.000 0.293 468 N C 0.515 176.079 175.510 0.089 0.000 1.159 468 N CA -0.819 52.267 53.050 0.061 0.000 0.904 468 N CB 0.973 39.493 38.487 0.055 0.000 1.214 468 N HN -0.179 nan 8.380 nan 0.000 0.513 469 Y N 0.907 121.223 120.300 0.026 0.000 2.151 469 Y HA -0.239 4.307 4.550 -0.006 0.000 0.284 469 Y C 2.442 178.368 175.900 0.043 0.000 1.166 469 Y CA 2.138 60.262 58.100 0.040 0.000 1.163 469 Y CB -0.490 37.988 38.460 0.030 0.000 0.974 469 Y HN 0.701 nan 8.280 nan 0.000 0.511 470 S N -0.305 115.428 115.700 0.055 0.000 2.370 470 S HA -0.199 4.267 4.470 -0.006 0.000 0.226 470 S C 1.674 176.223 174.600 -0.085 0.000 1.033 470 S CA 1.859 60.048 58.200 -0.018 0.000 1.011 470 S CB -0.454 62.778 63.200 0.053 0.000 0.852 470 S HN 0.613 nan 8.310 nan 0.000 0.457 471 D N 0.528 120.899 120.400 -0.049 0.000 2.149 471 D HA 0.029 4.665 4.640 -0.006 0.000 0.201 471 D C 2.317 178.597 176.300 -0.032 0.000 0.972 471 D CA 0.799 54.777 54.000 -0.038 0.000 0.835 471 D CB -0.208 40.576 40.800 -0.027 0.000 0.966 471 D HN 0.395 nan 8.370 nan 0.000 0.476 472 R N 0.000 120.473 120.500 -0.046 0.000 2.066 472 R HA -0.037 4.299 4.340 -0.006 0.000 0.232 472 R C 2.213 178.514 176.300 0.003 0.000 1.131 472 R CA 0.591 56.729 56.100 0.064 0.000 0.955 472 R CB -0.288 30.066 30.300 0.090 0.000 0.851 472 R HN 0.119 nan 8.270 nan 0.000 0.432 473 I N 1.347 121.750 120.570 -0.279 0.000 2.315 473 I HA -0.219 3.947 4.170 -0.006 0.000 0.248 473 I C 2.107 178.143 176.117 -0.135 0.000 1.117 473 I CA 1.487 62.597 61.300 -0.317 0.000 1.404 473 I CB -0.140 37.453 38.000 -0.680 0.000 1.071 473 I HN 0.143 nan 8.210 nan 0.000 0.419 474 Q N -0.553 119.188 119.800 -0.098 0.000 2.061 474 Q HA -0.207 4.129 4.340 -0.006 0.000 0.204 474 Q C 2.271 178.292 176.000 0.035 0.000 0.984 474 Q CA 2.314 58.099 55.803 -0.029 0.000 0.846 474 Q CB -0.171 28.555 28.738 -0.021 0.000 0.902 474 Q HN 0.430 nan 8.270 nan 0.000 0.421 475 V N 0.767 120.732 119.914 0.085 0.000 2.427 475 V HA -0.249 3.868 4.120 -0.006 0.000 0.248 475 V C 2.121 178.327 176.094 0.187 0.000 1.051 475 V CA 1.412 63.836 62.300 0.207 0.000 1.048 475 V CB -0.420 31.570 31.823 0.278 0.000 0.666 475 V HN 0.361 nan 8.190 nan 0.000 0.456 476 L N -0.719 120.529 121.223 0.043 0.000 2.093 476 L HA -0.199 4.137 4.340 -0.006 0.000 0.208 476 L C 2.664 179.494 176.870 -0.066 0.000 1.085 476 L CA 1.462 56.245 54.840 -0.095 0.000 0.755 476 L CB -0.555 41.388 42.059 -0.193 0.000 0.904 476 L HN 0.360 nan 8.230 nan 0.000 0.435 477 Q N -0.161 119.617 119.800 -0.038 0.000 2.050 477 Q HA -0.187 4.149 4.340 -0.006 0.000 0.202 477 Q C 2.014 178.001 176.000 -0.022 0.000 0.980 477 Q CA 1.490 57.273 55.803 -0.034 0.000 0.840 477 Q CB -0.123 28.593 28.738 -0.036 0.000 0.898 477 Q HN 0.502 nan 8.270 nan 0.000 0.424 478 N N 0.233 118.939 118.700 0.011 0.000 2.331 478 N HA -0.110 4.626 4.740 -0.006 0.000 0.180 478 N C 1.719 177.103 175.510 -0.209 0.000 1.019 478 N CA 0.784 53.843 53.050 0.015 0.000 0.881 478 N CB -0.071 38.494 38.487 0.130 0.000 0.972 478 N HN 0.290 nan 8.380 nan 0.000 0.435 479 M N 0.787 120.242 119.600 -0.242 0.000 2.067 479 M HA -0.134 4.342 4.480 -0.006 0.000 0.260 479 M C 1.792 177.850 176.300 -0.403 0.000 1.069 479 M CA 1.449 56.413 55.300 -0.560 0.000 1.117 479 M CB 0.061 32.509 32.600 -0.253 0.000 1.334 479 M HN -0.142 nan 8.290 nan 0.000 0.407 480 V N -0.393 119.389 119.914 -0.219 0.000 2.453 480 V HA -0.253 3.863 4.120 -0.006 0.000 0.247 480 V C 2.299 178.303 176.094 -0.149 0.000 1.048 480 V CA 2.134 64.324 62.300 -0.183 0.000 1.049 480 V CB -1.207 30.530 31.823 -0.144 0.000 0.672 480 V HN 0.592 nan 8.190 nan 0.000 0.457 481 H N -0.188 118.759 119.070 -0.204 0.000 2.353 481 H HA -0.192 4.360 4.556 -0.006 0.000 0.300 481 H C 2.249 177.459 175.328 -0.198 0.000 1.090 481 H CA 2.271 58.234 56.048 -0.142 0.000 1.327 481 H CB -0.564 29.147 29.762 -0.084 0.000 1.383 481 H HN 0.418 nan 8.280 nan 0.000 0.508 482 C N 0.343 119.366 119.300 -0.462 0.000 2.429 482 C HA -0.030 4.426 4.460 -0.006 0.000 0.277 482 C C 3.110 177.984 174.990 -0.194 0.000 1.262 482 C CA 0.970 59.565 59.018 -0.706 0.000 1.733 482 C CB -1.364 25.494 27.740 -1.469 0.000 2.010 482 C HN 0.782 nan 8.230 nan 0.000 0.483 483 A N 0.452 123.173 122.820 -0.165 0.000 1.877 483 A HA -0.244 4.072 4.320 -0.006 0.000 0.216 483 A C 1.902 179.443 177.584 -0.072 0.000 1.186 483 A CA 2.314 54.333 52.037 -0.030 0.000 0.620 483 A CB -0.758 18.174 19.000 -0.114 0.000 0.822 483 A HN 0.541 nan 8.150 nan 0.000 0.443 484 D N -0.246 120.085 120.400 -0.115 0.000 2.178 484 D HA -0.078 4.558 4.640 -0.006 0.000 0.201 484 D C 1.089 177.438 176.300 0.082 0.000 0.980 484 D CA 0.897 54.893 54.000 -0.007 0.000 0.842 484 D CB -0.134 40.680 40.800 0.024 0.000 0.948 484 D HN 0.402 nan 8.370 nan 0.000 0.472 485 L N 0.433 121.662 121.223 0.011 0.000 2.978 485 L HA 0.206 4.542 4.340 -0.006 0.000 0.239 485 L C 1.337 178.340 176.870 0.221 0.000 1.293 485 L CA -0.047 54.843 54.840 0.084 0.000 1.085 485 L CB 0.214 42.232 42.059 -0.069 0.000 1.432 485 L HN -0.005 nan 8.230 nan 0.000 0.512 486 S N -3.088 112.715 115.700 0.170 0.000 2.535 486 S HA -0.007 4.459 4.470 -0.006 0.000 0.214 486 S C 1.219 175.767 174.600 -0.087 0.000 0.980 486 S CA -0.107 58.208 58.200 0.191 0.000 0.907 486 S CB -0.204 63.126 63.200 0.217 0.000 0.790 486 S HN 0.510 nan 8.310 nan 0.000 0.510 487 N N 3.021 121.648 118.700 -0.122 0.000 2.061 487 N HA -0.059 4.677 4.740 -0.006 0.000 0.193 487 N C -1.305 174.022 175.510 -0.305 0.000 1.030 487 N CA 1.509 54.488 53.050 -0.118 0.000 0.856 487 N CB -0.894 37.620 38.487 0.045 0.000 1.023 487 N HN 0.426 nan 8.380 nan 0.000 0.424 488 P HA -0.068 nan 4.420 nan 0.000 0.230 488 P C 1.018 177.954 177.300 -0.606 0.000 1.158 488 P CA 1.186 63.513 63.100 -1.288 0.000 0.769 488 P CB -0.060 31.146 31.700 -0.823 0.000 0.807 489 T N -4.956 109.366 114.554 -0.386 0.000 3.107 489 T HA 0.133 4.479 4.350 -0.006 0.000 0.249 489 T C 0.831 175.542 174.700 0.019 0.000 1.096 489 T CA -0.026 61.925 62.100 -0.249 0.000 1.012 489 T CB -0.288 68.287 68.868 -0.487 0.000 0.977 489 T HN -0.151 nan 8.240 nan 0.000 0.527 490 K N 2.070 122.446 120.400 -0.040 0.000 2.090 490 K HA 0.471 4.788 4.320 -0.006 0.000 0.249 490 K C -2.740 173.908 176.600 0.081 0.000 0.995 490 K CA -2.829 53.458 56.287 -0.000 0.000 0.914 490 K CB 0.275 32.756 32.500 -0.032 0.000 1.057 490 K HN 0.034 nan 8.250 nan 0.000 0.462 491 P HA -0.108 nan 4.420 nan 0.000 0.266 491 P C 0.963 178.313 177.300 0.083 0.000 1.186 491 P CA -0.041 63.102 63.100 0.072 0.000 0.767 491 P CB 0.382 32.120 31.700 0.063 0.000 0.820 492 L N 3.547 124.775 121.223 0.008 0.000 2.042 492 L HA -0.242 4.094 4.340 -0.006 0.000 0.210 492 L C 2.184 178.983 176.870 -0.118 0.000 1.076 492 L CA 1.999 56.789 54.840 -0.083 0.000 0.749 492 L CB -1.241 40.604 42.059 -0.358 0.000 0.893 492 L HN 0.387 nan 8.230 nan 0.000 0.432 493 Q N -1.040 118.692 119.800 -0.113 0.000 2.152 493 Q HA -0.232 4.104 4.340 -0.006 0.000 0.206 493 Q C 2.251 178.210 176.000 -0.070 0.000 0.985 493 Q CA 2.090 57.822 55.803 -0.118 0.000 0.863 493 Q CB -0.248 28.439 28.738 -0.086 0.000 0.904 493 Q HN 0.534 nan 8.270 nan 0.000 0.422 494 L N -1.228 120.024 121.223 0.048 0.000 2.068 494 L HA -0.142 4.194 4.340 -0.006 0.000 0.204 494 L C 2.312 179.331 176.870 0.249 0.000 1.076 494 L CA 0.740 55.661 54.840 0.134 0.000 0.753 494 L CB -0.504 41.697 42.059 0.236 0.000 0.910 494 L HN 0.280 nan 8.230 nan 0.000 0.439 495 Y N 1.565 121.981 120.300 0.193 0.000 2.114 495 Y HA -0.280 4.266 4.550 -0.007 0.000 0.282 495 Y C 2.669 178.716 175.900 0.245 0.000 1.165 495 Y CA 1.527 59.809 58.100 0.304 0.000 1.148 495 Y CB -0.470 38.120 38.460 0.217 0.000 0.972 495 Y HN 0.040 nan 8.280 nan 0.000 0.504 496 R N -0.190 120.312 120.500 0.003 0.000 2.120 496 R HA -0.183 4.154 4.340 -0.006 0.000 0.234 496 R C 2.342 178.591 176.300 -0.086 0.000 1.123 496 R CA 1.595 57.627 56.100 -0.113 0.000 0.975 496 R CB -0.319 29.845 30.300 -0.227 0.000 0.866 496 R HN 0.525 nan 8.270 nan 0.000 0.446 497 Q N -0.712 118.977 119.800 -0.186 0.000 2.084 497 Q HA -0.188 4.148 4.340 -0.006 0.000 0.202 497 Q C 1.744 177.609 176.000 -0.225 0.000 0.978 497 Q CA 1.615 57.177 55.803 -0.401 0.000 0.844 497 Q CB -0.083 28.125 28.738 -0.884 0.000 0.898 497 Q HN 0.461 nan 8.270 nan 0.000 0.426 498 W N -0.002 121.395 121.300 0.163 0.000 2.381 498 W HA -0.144 4.513 4.660 -0.006 0.000 0.301 498 W C 2.433 179.044 176.519 0.153 0.000 1.205 498 W CA 1.009 58.522 57.345 0.279 0.000 1.285 498 W CB -0.317 29.382 29.460 0.398 0.000 1.133 498 W HN 0.077 nan 8.180 nan 0.000 0.521 499 T N 0.228 114.964 114.554 0.303 0.000 2.684 499 T HA -0.219 4.127 4.350 -0.006 0.000 0.267 499 T C 1.052 175.733 174.700 -0.032 0.000 1.036 499 T CA 1.847 63.992 62.100 0.075 0.000 1.148 499 T CB -0.613 68.271 68.868 0.028 0.000 0.863 499 T HN 0.030 nan 8.240 nan 0.000 0.436 500 D N 0.860 121.247 120.400 -0.022 0.000 2.123 500 D HA -0.068 4.568 4.640 -0.006 0.000 0.196 500 D C 2.379 178.630 176.300 -0.082 0.000 0.992 500 D CA 1.051 55.013 54.000 -0.062 0.000 0.833 500 D CB -0.248 40.503 40.800 -0.081 0.000 0.954 500 D HN 0.338 nan 8.370 nan 0.000 0.455 501 R N -0.282 120.203 120.500 -0.023 0.000 2.066 501 R HA -0.040 4.296 4.340 -0.006 0.000 0.232 501 R C 2.265 178.518 176.300 -0.078 0.000 1.131 501 R CA 0.474 56.584 56.100 0.016 0.000 0.955 501 R CB -0.306 30.091 30.300 0.163 0.000 0.851 501 R HN 0.113 nan 8.270 nan 0.000 0.432 502 I N 0.570 121.019 120.570 -0.202 0.000 2.394 502 I HA -0.216 3.950 4.170 -0.006 0.000 0.251 502 I C 1.794 177.401 176.117 -0.850 0.000 1.136 502 I CA 1.447 62.312 61.300 -0.726 0.000 1.425 502 I CB -0.016 37.281 38.000 -1.171 0.000 1.079 502 I HN 0.126 nan 8.210 nan 0.000 0.425 503 M N -0.438 118.804 119.600 -0.597 0.000 2.132 503 M HA -0.182 4.294 4.480 -0.006 0.000 0.263 503 M C 2.211 178.126 176.300 -0.641 0.000 1.065 503 M CA 1.431 56.296 55.300 -0.724 0.000 1.122 503 M CB -1.516 30.722 32.600 -0.604 0.000 1.365 503 M HN 0.345 nan 8.290 nan 0.000 0.411 504 E N 0.436 120.464 120.200 -0.287 0.000 2.070 504 E HA -0.261 4.085 4.350 -0.006 0.000 0.197 504 E C 1.987 178.558 176.600 -0.048 0.000 1.004 504 E CA 1.723 58.077 56.400 -0.076 0.000 0.805 504 E CB -0.010 29.672 29.700 -0.029 0.000 0.744 504 E HN 0.585 nan 8.360 nan 0.000 0.451 505 E N -0.806 119.324 120.200 -0.116 0.000 2.047 505 E HA -0.178 4.169 4.350 -0.006 0.000 0.191 505 E C 1.916 178.573 176.600 0.095 0.000 0.987 505 E CA 1.033 57.417 56.400 -0.027 0.000 0.799 505 E CB -0.100 29.559 29.700 -0.068 0.000 0.752 505 E HN 0.244 nan 8.360 nan 0.000 0.449 506 F N 0.205 120.054 119.950 -0.169 0.000 2.095 506 F HA -0.175 4.348 4.527 -0.007 0.000 0.298 506 F C 2.172 177.963 175.800 -0.015 0.000 1.104 506 F CA 0.873 58.781 58.000 -0.154 0.000 1.232 506 F CB -1.093 37.740 39.000 -0.280 0.000 0.987 506 F HN 0.114 nan 8.300 nan 0.000 0.475 507 F N 0.316 120.349 119.950 0.137 0.000 2.171 507 F HA -0.154 4.369 4.527 -0.007 0.000 0.300 507 F C 2.551 178.354 175.800 0.005 0.000 1.090 507 F CA 1.086 59.105 58.000 0.033 0.000 1.293 507 F CB -1.337 37.661 39.000 -0.004 0.000 1.013 507 F HN -0.087 nan 8.300 nan 0.000 0.486 508 R N 0.854 121.476 120.500 0.204 0.000 2.091 508 R HA -0.212 4.124 4.340 -0.006 0.000 0.238 508 R C 2.223 178.547 176.300 0.040 0.000 1.136 508 R CA 1.884 58.043 56.100 0.099 0.000 0.959 508 R CB -0.768 29.576 30.300 0.072 0.000 0.856 508 R HN 0.429 nan 8.270 nan 0.000 0.437 509 Q N -0.961 118.851 119.800 0.020 0.000 2.084 509 Q HA -0.094 4.242 4.340 -0.006 0.000 0.202 509 Q C 1.885 177.867 176.000 -0.029 0.000 0.978 509 Q CA 1.915 57.653 55.803 -0.108 0.000 0.844 509 Q CB -0.519 28.142 28.738 -0.129 0.000 0.898 509 Q HN 0.503 nan 8.270 nan 0.000 0.426 510 G N 0.464 109.296 108.800 0.054 0.000 2.422 510 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.218 510 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.218 510 G C 0.902 175.840 174.900 0.063 0.000 1.146 510 G CA 1.030 46.174 45.100 0.072 0.000 0.769 510 G HN 0.393 nan 8.290 nan 0.000 0.547 511 D N 0.353 120.785 120.400 0.053 0.000 2.144 511 D HA -0.039 4.598 4.640 -0.006 0.000 0.199 511 D C 2.698 179.039 176.300 0.069 0.000 0.984 511 D CA 0.612 54.640 54.000 0.046 0.000 0.834 511 D CB -0.166 40.656 40.800 0.036 0.000 0.955 511 D HN 0.287 nan 8.370 nan 0.000 0.465 512 R N 0.459 121.001 120.500 0.071 0.000 2.073 512 R HA -0.013 4.323 4.340 -0.006 0.000 0.229 512 R C 2.213 178.637 176.300 0.207 0.000 1.120 512 R CA 0.803 56.977 56.100 0.123 0.000 0.967 512 R CB -0.076 30.271 30.300 0.078 0.000 0.862 512 R HN 0.271 nan 8.270 nan 0.000 0.436 513 E N 0.362 120.692 120.200 0.216 0.000 2.058 513 E HA -0.216 4.130 4.350 -0.006 0.000 0.194 513 E C 2.093 178.771 176.600 0.129 0.000 0.997 513 E CA 1.094 57.629 56.400 0.223 0.000 0.801 513 E CB -0.050 29.767 29.700 0.195 0.000 0.746 513 E HN 0.183 nan 8.360 nan 0.000 0.450 514 R N 1.068 121.629 120.500 0.101 0.000 2.080 514 R HA -0.202 4.135 4.340 -0.006 0.000 0.236 514 R C 2.396 178.739 176.300 0.071 0.000 1.137 514 R CA 1.964 58.112 56.100 0.079 0.000 0.943 514 R CB -0.136 30.211 30.300 0.078 0.000 0.846 514 R HN 0.287 nan 8.270 nan 0.000 0.431 515 E N -0.133 120.113 120.200 0.077 0.000 2.204 515 E HA -0.217 4.129 4.350 -0.006 0.000 0.194 515 E C 1.578 178.215 176.600 0.061 0.000 0.989 515 E CA 1.025 57.464 56.400 0.066 0.000 0.824 515 E CB -0.087 29.654 29.700 0.067 0.000 0.756 515 E HN 0.293 nan 8.360 nan 0.000 0.477 516 R N -0.023 120.522 120.500 0.075 0.000 2.310 516 R HA 0.109 4.445 4.340 -0.006 0.000 0.202 516 R C 1.008 177.328 176.300 0.034 0.000 0.933 516 R CA 0.500 56.633 56.100 0.055 0.000 1.054 516 R CB 0.288 30.628 30.300 0.066 0.000 0.985 516 R HN 0.385 nan 8.270 nan 0.000 0.489 517 G N 1.352 110.175 108.800 0.039 0.000 2.198 517 G HA2 -0.315 3.641 3.960 -0.006 0.000 0.260 517 G HA3 -0.315 3.641 3.960 -0.006 0.000 0.260 517 G C 0.063 174.977 174.900 0.024 0.000 1.025 517 G CA 0.320 45.437 45.100 0.028 0.000 0.769 517 G HN 0.189 nan 8.290 nan 0.000 0.507 518 M N -0.295 119.327 119.600 0.037 0.000 2.444 518 M HA 0.414 4.890 4.480 -0.006 0.000 0.319 518 M C 0.678 177.003 176.300 0.042 0.000 1.183 518 M CA -0.627 54.691 55.300 0.031 0.000 1.032 518 M CB 1.012 33.634 32.600 0.037 0.000 1.569 518 M HN 0.238 nan 8.290 nan 0.000 0.468 519 E N 1.605 121.824 120.200 0.031 0.000 2.465 519 E HA 0.090 4.436 4.350 -0.006 0.000 0.260 519 E C -1.136 175.491 176.600 0.046 0.000 0.980 519 E CA -0.095 56.323 56.400 0.031 0.000 0.927 519 E CB 0.521 30.232 29.700 0.019 0.000 0.934 519 E HN 0.425 nan 8.360 nan 0.000 0.459 520 I N 3.684 124.280 120.570 0.043 0.000 2.471 520 I HA 0.000 4.166 4.170 -0.006 0.000 0.286 520 I C 0.626 176.756 176.117 0.022 0.000 1.079 520 I CA -0.156 61.172 61.300 0.047 0.000 1.398 520 I CB 1.188 39.217 38.000 0.048 0.000 1.403 520 I HN 0.422 nan 8.210 nan 0.000 0.530 521 S N 7.412 123.118 115.700 0.009 0.000 2.579 521 S HA 0.135 4.601 4.470 -0.006 0.000 0.275 521 S C -2.145 172.408 174.600 -0.079 0.000 1.345 521 S CA -0.804 57.371 58.200 -0.042 0.000 1.031 521 S CB 0.215 63.367 63.200 -0.080 0.000 0.892 521 S HN 0.403 nan 8.310 nan 0.000 0.529 522 P HA 0.028 nan 4.420 nan 0.000 0.261 522 P C 0.345 177.547 177.300 -0.163 0.000 1.183 522 P CA 0.627 63.666 63.100 -0.101 0.000 0.761 522 P CB 0.141 31.779 31.700 -0.103 0.000 0.785 523 M N -0.091 119.474 119.600 -0.060 0.000 2.961 523 M HA -0.196 4.280 4.480 -0.006 0.000 0.198 523 M C 0.259 176.608 176.300 0.081 0.000 0.610 523 M CA 0.755 56.054 55.300 -0.000 0.000 0.755 523 M CB -3.006 29.562 32.600 -0.053 0.000 2.707 523 M HN 0.350 nan 8.290 nan 0.000 0.299 524 C N 0.247 119.579 119.300 0.054 0.000 2.906 524 C HA 0.227 4.683 4.460 -0.006 0.000 0.274 524 C C 1.015 176.178 174.990 0.289 0.000 1.257 524 C CA -0.258 58.869 59.018 0.181 0.000 1.695 524 C CB -0.388 27.361 27.740 0.015 0.000 1.958 524 C HN 0.450 nan 8.230 nan 0.000 0.619 525 D N 1.586 122.103 120.400 0.195 0.000 2.428 525 D HA 0.098 4.735 4.640 -0.006 0.000 0.221 525 D C 1.321 177.508 176.300 -0.190 0.000 1.123 525 D CA -0.060 53.952 54.000 0.020 0.000 0.869 525 D CB 0.682 41.503 40.800 0.034 0.000 1.032 525 D HN 0.480 nan 8.370 nan 0.000 0.506 526 K N 3.087 123.088 120.400 -0.665 0.000 2.360 526 K HA -0.145 4.171 4.320 -0.006 0.000 0.201 526 K C 0.596 176.801 176.600 -0.658 0.000 1.046 526 K CA 0.937 56.461 56.287 -1.271 0.000 0.945 526 K CB -0.051 31.604 32.500 -1.407 0.000 0.750 526 K HN 0.406 nan 8.250 nan 0.000 0.464 527 H N 0.731 119.660 119.070 -0.234 0.000 2.551 527 H HA 0.166 4.718 4.556 -0.006 0.000 0.266 527 H C 0.083 175.367 175.328 -0.075 0.000 0.977 527 H CA 0.356 56.327 56.048 -0.128 0.000 1.163 527 H CB 0.278 29.989 29.762 -0.084 0.000 1.381 527 H HN 0.284 nan 8.280 nan 0.000 0.581 528 N N 0.574 119.289 118.700 0.024 0.000 2.664 528 N HA 0.303 5.039 4.740 -0.006 0.000 0.287 528 N C -0.861 174.683 175.510 0.057 0.000 1.869 528 N CA 0.001 53.078 53.050 0.044 0.000 0.832 528 N CB 1.515 40.034 38.487 0.053 0.000 1.293 528 N HN 0.081 nan 8.380 nan 0.000 0.498 529 A N 0.130 122.987 122.820 0.063 0.000 2.325 529 A HA 0.748 5.064 4.320 -0.006 0.000 0.333 529 A C 0.046 177.699 177.584 0.116 0.000 1.155 529 A CA -0.406 51.719 52.037 0.147 0.000 0.814 529 A CB 0.913 20.081 19.000 0.281 0.000 1.206 529 A HN 0.103 nan 8.150 nan 0.000 0.482 530 S N 1.650 117.419 115.700 0.116 0.000 2.158 530 S HA 0.232 4.698 4.470 -0.006 0.000 0.160 530 S C 0.950 175.608 174.600 0.096 0.000 1.693 530 S CA -0.519 57.737 58.200 0.093 0.000 1.251 530 S CB 0.830 64.072 63.200 0.071 0.000 1.153 530 S HN 0.513 nan 8.310 nan 0.000 0.439 531 V N 2.230 122.213 119.914 0.115 0.000 2.287 531 V HA -0.229 3.887 4.120 -0.006 0.000 0.248 531 V C 2.166 178.297 176.094 0.061 0.000 1.053 531 V CA 2.035 64.390 62.300 0.092 0.000 1.027 531 V CB -0.470 31.428 31.823 0.125 0.000 0.646 531 V HN 0.570 nan 8.190 nan 0.000 0.447 532 E N 0.128 120.400 120.200 0.121 0.000 2.047 532 E HA -0.170 4.176 4.350 -0.006 0.000 0.191 532 E C 2.215 178.874 176.600 0.097 0.000 0.987 532 E CA 1.085 57.588 56.400 0.173 0.000 0.799 532 E CB -0.329 29.486 29.700 0.192 0.000 0.752 532 E HN 0.513 nan 8.360 nan 0.000 0.449 533 K N 0.461 120.912 120.400 0.085 0.000 2.044 533 K HA -0.144 4.173 4.320 -0.006 0.000 0.210 533 K C 2.356 179.008 176.600 0.087 0.000 1.049 533 K CA 1.635 57.972 56.287 0.084 0.000 0.927 533 K CB -0.246 32.298 32.500 0.074 0.000 0.713 533 K HN -0.005 nan 8.250 nan 0.000 0.443 534 S N 0.901 116.641 115.700 0.066 0.000 2.382 534 S HA -0.128 4.338 4.470 -0.006 0.000 0.228 534 S C 1.881 176.533 174.600 0.087 0.000 1.027 534 S CA 0.993 59.234 58.200 0.068 0.000 0.991 534 S CB -0.102 63.121 63.200 0.039 0.000 0.823 534 S HN 0.260 nan 8.310 nan 0.000 0.469 535 Q N 0.773 120.568 119.800 -0.008 0.000 2.079 535 Q HA 0.010 4.346 4.340 -0.006 0.000 0.200 535 Q C 2.447 178.519 176.000 0.119 0.000 0.974 535 Q CA 0.918 56.710 55.803 -0.019 0.000 0.840 535 Q CB -0.814 27.557 28.738 -0.612 0.000 0.898 535 Q HN 0.436 nan 8.270 nan 0.000 0.430 536 V N 0.354 120.333 119.914 0.107 0.000 2.343 536 V HA -0.195 3.921 4.120 -0.006 0.000 0.247 536 V C 2.297 178.499 176.094 0.180 0.000 1.051 536 V CA 1.943 64.335 62.300 0.153 0.000 1.036 536 V CB -1.190 30.717 31.823 0.140 0.000 0.654 536 V HN 0.428 nan 8.190 nan 0.000 0.451 537 G N -0.781 108.154 108.800 0.225 0.000 2.418 537 G HA2 -0.297 3.660 3.960 -0.006 0.000 0.217 537 G HA3 -0.297 3.660 3.960 -0.006 0.000 0.217 537 G C 1.531 176.674 174.900 0.404 0.000 1.158 537 G CA 0.890 46.199 45.100 0.348 0.000 0.771 537 G HN 0.440 nan 8.290 nan 0.000 0.545 538 F N 1.699 121.736 119.950 0.144 0.000 2.091 538 F HA -0.058 4.465 4.527 -0.007 0.000 0.299 538 F C 2.416 178.295 175.800 0.131 0.000 1.103 538 F CA 0.948 59.019 58.000 0.117 0.000 1.228 538 F CB -0.421 38.620 39.000 0.068 0.000 0.984 538 F HN 0.131 nan 8.300 nan 0.000 0.477 539 I N -0.132 120.471 120.570 0.055 0.000 2.193 539 I HA -0.265 3.901 4.170 -0.006 0.000 0.240 539 I C 2.071 178.197 176.117 0.015 0.000 1.084 539 I CA 1.512 62.777 61.300 -0.058 0.000 1.365 539 I CB -0.597 37.426 38.000 0.039 0.000 1.064 539 I HN 0.003 nan 8.210 nan 0.000 0.410 540 D N 0.118 120.521 120.400 0.006 0.000 2.144 540 D HA -0.180 4.456 4.640 -0.006 0.000 0.199 540 D C 1.884 178.041 176.300 -0.239 0.000 0.984 540 D CA 1.723 55.620 54.000 -0.173 0.000 0.834 540 D CB -0.149 40.447 40.800 -0.339 0.000 0.955 540 D HN 0.416 nan 8.370 nan 0.000 0.465 541 Y N -0.799 119.558 120.300 0.095 0.000 2.481 541 Y HA 0.286 4.832 4.550 -0.007 0.000 0.258 541 Y C 2.013 177.987 175.900 0.123 0.000 1.103 541 Y CA 0.084 58.251 58.100 0.111 0.000 1.287 541 Y CB 0.686 39.213 38.460 0.110 0.000 1.108 541 Y HN -0.100 nan 8.280 nan 0.000 0.529 542 I N -2.643 118.037 120.570 0.183 0.000 3.669 542 I HA -0.052 4.114 4.170 -0.006 0.000 0.255 542 I C 1.640 177.757 176.117 0.001 0.000 1.144 542 I CA 0.231 61.569 61.300 0.063 0.000 1.447 542 I CB -0.122 37.870 38.000 -0.014 0.000 1.622 542 I HN -0.254 nan 8.210 nan 0.000 0.435 543 V N 1.092 120.898 119.914 -0.180 0.000 2.323 543 V HA -0.244 3.872 4.120 -0.006 0.000 0.244 543 V C 2.442 178.613 176.094 0.128 0.000 1.041 543 V CA 1.976 64.204 62.300 -0.121 0.000 1.025 543 V CB -0.916 30.660 31.823 -0.412 0.000 0.656 543 V HN 0.475 nan 8.190 nan 0.000 0.451 544 H N 0.913 120.000 119.070 0.027 0.000 2.326 544 H HA -0.074 4.478 4.556 -0.006 0.000 0.301 544 H C -0.049 175.351 175.328 0.119 0.000 1.081 544 H CA 2.031 58.129 56.048 0.082 0.000 1.334 544 H CB -0.914 28.860 29.762 0.021 0.000 1.385 544 H HN 0.308 nan 8.280 nan 0.000 0.504 545 P HA -0.163 nan 4.420 nan 0.000 0.216 545 P C 1.969 179.334 177.300 0.109 0.000 1.153 545 P CA 0.951 64.153 63.100 0.170 0.000 0.858 545 P CB -0.183 31.632 31.700 0.190 0.000 0.789 546 L N -1.745 119.551 121.223 0.123 0.000 1.994 546 L HA -0.087 4.250 4.340 -0.006 0.000 0.208 546 L C 2.148 178.998 176.870 -0.033 0.000 1.071 546 L CA 1.832 56.694 54.840 0.037 0.000 0.745 546 L CB -1.470 40.590 42.059 0.002 0.000 0.892 546 L HN -0.039 nan 8.230 nan 0.000 0.431 547 W N 0.303 121.581 121.300 -0.037 0.000 2.418 547 W HA -0.120 4.536 4.660 -0.006 0.000 0.292 547 W C 2.675 179.163 176.519 -0.052 0.000 1.213 547 W CA 1.432 58.752 57.345 -0.043 0.000 1.283 547 W CB -0.150 29.231 29.460 -0.132 0.000 1.119 547 W HN 0.326 nan 8.180 nan 0.000 0.542 548 E N -0.275 119.933 120.200 0.013 0.000 2.070 548 E HA -0.243 4.103 4.350 -0.006 0.000 0.197 548 E C 1.797 178.426 176.600 0.048 0.000 1.004 548 E CA 2.306 58.681 56.400 -0.042 0.000 0.805 548 E CB -0.247 29.391 29.700 -0.104 0.000 0.744 548 E HN 0.093 nan 8.360 nan 0.000 0.451 549 T N 0.521 115.109 114.554 0.056 0.000 2.821 549 T HA -0.158 4.188 4.350 -0.006 0.000 0.267 549 T C 1.214 175.943 174.700 0.049 0.000 1.046 549 T CA 1.014 63.139 62.100 0.041 0.000 1.139 549 T CB -0.437 68.453 68.868 0.036 0.000 0.871 549 T HN 0.424 nan 8.240 nan 0.000 0.454 550 W N 2.105 123.350 121.300 -0.093 0.000 2.355 550 W HA -0.103 4.553 4.660 -0.007 0.000 0.309 550 W C 2.505 179.013 176.519 -0.018 0.000 1.206 550 W CA 1.232 58.511 57.345 -0.110 0.000 1.284 550 W CB -0.489 28.801 29.460 -0.282 0.000 1.145 550 W HN 0.294 nan 8.180 nan 0.000 0.502 551 A N 0.695 123.617 122.820 0.171 0.000 1.978 551 A HA -0.249 4.067 4.320 -0.006 0.000 0.220 551 A C 1.637 179.229 177.584 0.013 0.000 1.170 551 A CA 2.202 54.298 52.037 0.098 0.000 0.636 551 A CB -0.945 18.142 19.000 0.144 0.000 0.810 551 A HN 0.246 nan 8.150 nan 0.000 0.448 552 D N -0.467 119.925 120.400 -0.013 0.000 2.084 552 D HA -0.121 4.515 4.640 -0.006 0.000 0.196 552 D C 1.855 178.090 176.300 -0.110 0.000 0.985 552 D CA 1.248 55.225 54.000 -0.038 0.000 0.826 552 D CB -0.570 40.200 40.800 -0.050 0.000 0.978 552 D HN 0.309 nan 8.370 nan 0.000 0.456 553 L N 0.799 121.887 121.223 -0.225 0.000 2.051 553 L HA -0.168 4.168 4.340 -0.006 0.000 0.214 553 L C 1.805 178.470 176.870 -0.341 0.000 1.076 553 L CA 1.570 56.213 54.840 -0.329 0.000 0.758 553 L CB -0.245 41.491 42.059 -0.538 0.000 0.890 553 L HN 0.110 nan 8.230 nan 0.000 0.433 554 V N -3.393 116.279 119.914 -0.403 0.000 3.177 554 V HA 0.194 4.311 4.120 -0.006 0.000 0.342 554 V C 0.967 176.979 176.094 -0.136 0.000 1.379 554 V CA -0.646 61.473 62.300 -0.301 0.000 1.191 554 V CB -1.353 30.237 31.823 -0.389 0.000 1.167 554 V HN 0.405 nan 8.190 nan 0.000 0.471 555 H N 4.094 123.071 119.070 -0.155 0.000 3.094 555 H HA 0.146 4.698 4.556 -0.007 0.000 0.320 555 H C -1.828 173.454 175.328 -0.076 0.000 1.000 555 H CA -0.002 55.990 56.048 -0.094 0.000 1.413 555 H CB 1.950 31.666 29.762 -0.077 0.000 1.405 555 H HN 0.355 nan 8.280 nan 0.000 0.586 556 P HA 0.115 nan 4.420 nan 0.000 0.266 556 P C 0.203 177.308 177.300 -0.325 0.000 1.561 556 P CA -0.221 62.382 63.100 -0.830 0.000 1.089 556 P CB 0.444 31.643 31.700 -0.834 0.000 1.534 557 D N 1.632 121.912 120.400 -0.199 0.000 2.158 557 D HA -0.134 4.503 4.640 -0.006 0.000 0.197 557 D C 1.591 177.835 176.300 -0.094 0.000 0.995 557 D CA 1.549 55.478 54.000 -0.117 0.000 0.846 557 D CB -0.382 40.377 40.800 -0.069 0.000 0.941 557 D HN 0.239 nan 8.370 nan 0.000 0.456 558 A N 0.095 122.882 122.820 -0.055 0.000 2.415 558 A HA 0.092 4.408 4.320 -0.006 0.000 0.248 558 A C 1.738 179.285 177.584 -0.062 0.000 1.299 558 A CA -0.077 51.948 52.037 -0.020 0.000 0.899 558 A CB 0.144 19.265 19.000 0.202 0.000 0.997 558 A HN -0.050 nan 8.150 nan 0.000 0.506 559 Q N 1.062 120.812 119.800 -0.083 0.000 2.050 559 Q HA -0.180 4.156 4.340 -0.006 0.000 0.202 559 Q C 1.018 176.977 176.000 -0.070 0.000 0.980 559 Q CA 2.407 58.174 55.803 -0.060 0.000 0.840 559 Q CB -0.175 28.520 28.738 -0.072 0.000 0.898 559 Q HN 0.594 nan 8.270 nan 0.000 0.424 560 D N -0.360 119.983 120.400 -0.097 0.000 2.117 560 D HA -0.112 4.524 4.640 -0.006 0.000 0.198 560 D C 1.941 178.160 176.300 -0.134 0.000 0.982 560 D CA 1.077 55.022 54.000 -0.091 0.000 0.828 560 D CB -0.196 40.554 40.800 -0.083 0.000 0.967 560 D HN 0.352 nan 8.370 nan 0.000 0.464 561 I N 0.360 120.778 120.570 -0.253 0.000 2.163 561 I HA -0.268 3.898 4.170 -0.006 0.000 0.243 561 I C 2.343 178.286 176.117 -0.289 0.000 1.085 561 I CA 0.631 61.695 61.300 -0.393 0.000 1.347 561 I CB -0.149 37.398 38.000 -0.755 0.000 1.044 561 I HN 0.005 nan 8.210 nan 0.000 0.408 562 L N 0.765 121.872 121.223 -0.194 0.000 2.046 562 L HA -0.248 4.088 4.340 -0.006 0.000 0.208 562 L C 2.015 178.866 176.870 -0.032 0.000 1.077 562 L CA 1.979 56.757 54.840 -0.104 0.000 0.747 562 L CB -0.816 41.228 42.059 -0.025 0.000 0.896 562 L HN 0.207 nan 8.230 nan 0.000 0.432 563 D N -1.235 119.151 120.400 -0.023 0.000 2.104 563 D HA -0.187 4.449 4.640 -0.006 0.000 0.194 563 D C 2.052 178.360 176.300 0.014 0.000 0.994 563 D CA 1.948 55.954 54.000 0.010 0.000 0.830 563 D CB -0.387 40.415 40.800 0.003 0.000 0.959 563 D HN 0.342 nan 8.370 nan 0.000 0.452 564 T N 1.342 115.888 114.554 -0.014 0.000 2.746 564 T HA -0.149 4.197 4.350 -0.006 0.000 0.267 564 T C 1.930 176.638 174.700 0.014 0.000 1.039 564 T CA 0.635 62.739 62.100 0.008 0.000 1.142 564 T CB -0.396 68.478 68.868 0.010 0.000 0.866 564 T HN 0.039 nan 8.240 nan 0.000 0.444 565 L N 1.526 122.722 121.223 -0.045 0.000 2.042 565 L HA -0.110 4.226 4.340 -0.006 0.000 0.210 565 L C 2.207 179.125 176.870 0.079 0.000 1.076 565 L CA 1.848 56.665 54.840 -0.038 0.000 0.749 565 L CB -0.662 41.325 42.059 -0.119 0.000 0.893 565 L HN 0.289 nan 8.230 nan 0.000 0.432 566 E N -0.816 119.442 120.200 0.097 0.000 2.107 566 E HA -0.185 4.161 4.350 -0.006 0.000 0.191 566 E C 1.769 178.441 176.600 0.118 0.000 0.982 566 E CA 1.096 57.564 56.400 0.114 0.000 0.809 566 E CB -0.147 29.617 29.700 0.106 0.000 0.756 566 E HN 0.548 nan 8.360 nan 0.000 0.459 567 D N 0.742 121.208 120.400 0.110 0.000 2.117 567 D HA -0.127 4.509 4.640 -0.006 0.000 0.197 567 D C 1.613 178.035 176.300 0.205 0.000 0.987 567 D CA 0.808 54.887 54.000 0.132 0.000 0.829 567 D CB -0.309 40.550 40.800 0.098 0.000 0.961 567 D HN 0.082 nan 8.370 nan 0.000 0.460 568 N N 0.606 119.442 118.700 0.227 0.000 2.188 568 N HA -0.120 4.616 4.740 -0.006 0.000 0.184 568 N C 1.770 177.582 175.510 0.502 0.000 1.018 568 N CA 0.383 53.662 53.050 0.381 0.000 0.858 568 N CB -0.196 38.563 38.487 0.454 0.000 0.989 568 N HN 0.131 nan 8.380 nan 0.000 0.426 569 R N 1.457 122.172 120.500 0.358 0.000 2.083 569 R HA -0.143 4.193 4.340 -0.006 0.000 0.237 569 R C 1.698 178.165 176.300 0.279 0.000 1.137 569 R CA 1.393 57.681 56.100 0.312 0.000 0.951 569 R CB -0.264 30.141 30.300 0.175 0.000 0.851 569 R HN 0.138 nan 8.270 nan 0.000 0.434 570 E N -0.354 119.978 120.200 0.221 0.000 2.077 570 E HA -0.192 4.154 4.350 -0.006 0.000 0.193 570 E C 1.698 178.407 176.600 0.182 0.000 0.989 570 E CA 1.540 58.038 56.400 0.164 0.000 0.800 570 E CB -0.643 29.133 29.700 0.127 0.000 0.746 570 E HN 0.409 nan 8.360 nan 0.000 0.452 571 W N -0.265 121.075 121.300 0.067 0.000 2.335 571 W HA -0.262 4.394 4.660 -0.007 0.000 0.311 571 W C 1.768 178.269 176.519 -0.029 0.000 1.213 571 W CA 2.095 59.434 57.345 -0.011 0.000 1.274 571 W CB -0.621 28.794 29.460 -0.076 0.000 1.148 571 W HN 0.149 nan 8.180 nan 0.000 0.498 572 Y N 0.390 120.852 120.300 0.269 0.000 2.200 572 Y HA -0.286 4.261 4.550 -0.006 0.000 0.290 572 Y C 2.697 178.555 175.900 -0.070 0.000 1.137 572 Y CA 2.273 60.414 58.100 0.069 0.000 1.163 572 Y CB -1.253 37.347 38.460 0.233 0.000 0.988 572 Y HN 0.056 nan 8.280 nan 0.000 0.518 573 Q N 0.512 120.403 119.800 0.152 0.000 2.096 573 Q HA -0.195 4.141 4.340 -0.006 0.000 0.204 573 Q C 2.215 178.194 176.000 -0.035 0.000 0.982 573 Q CA 2.450 58.292 55.803 0.064 0.000 0.850 573 Q CB -0.447 28.334 28.738 0.071 0.000 0.901 573 Q HN 0.433 nan 8.270 nan 0.000 0.422 574 S N -2.235 113.397 115.700 -0.113 0.000 2.555 574 S HA -0.024 4.442 4.470 -0.006 0.000 0.230 574 S C 1.372 175.813 174.600 -0.266 0.000 0.978 574 S CA 0.999 59.095 58.200 -0.174 0.000 0.934 574 S CB -0.067 63.019 63.200 -0.191 0.000 0.766 574 S HN 0.352 nan 8.310 nan 0.000 0.533 575 T N 1.651 116.000 114.554 -0.341 0.000 3.054 575 T HA 0.398 4.744 4.350 -0.006 0.000 0.255 575 T C 0.448 175.049 174.700 -0.165 0.000 1.035 575 T CA -0.373 61.500 62.100 -0.378 0.000 0.941 575 T CB -0.204 68.232 68.868 -0.719 0.000 1.026 575 T HN 0.396 nan 8.240 nan 0.000 0.533 576 I N 4.805 125.326 120.570 -0.082 0.000 2.671 576 I HA 0.083 4.250 4.170 -0.006 0.000 0.285 576 I C -1.960 174.138 176.117 -0.031 0.000 1.148 576 I CA -1.614 59.674 61.300 -0.020 0.000 1.386 576 I CB 0.249 38.254 38.000 0.009 0.000 1.406 576 I HN -0.060 nan 8.210 nan 0.000 0.540 577 P HA 0.169 nan 4.420 nan 0.000 0.276 577 P C -0.911 176.384 177.300 -0.008 0.000 1.264 577 P CA -0.072 63.016 63.100 -0.020 0.000 0.769 577 P CB 0.868 32.562 31.700 -0.011 0.000 0.840 578 Q N 0.000 119.793 119.800 -0.012 0.000 2.315 578 Q HA 0.000 4.336 4.340 -0.006 0.000 0.214 578 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 578 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 578 Q HN 0.000 nan 8.270 nan 0.000 0.481