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 3iad_1_B DATA FIRST_RESID 254 DATA SEQUENCE QEDVLAKELE DVNKWGLHVF RIAELSGNRP LTVIMHTIFQ ERDLLKTFKI DATA SEQUENCE PVDTLITYLM TLEDHYHADV AYHNNIHAAD VVQSTHVLLS TPALEAVFTD DATA SEQUENCE LEILAAIFAS AIHDVDHPGV SNQFLINTNS ELALMYNDSS VLENHHLAVG DATA SEQUENCE FKLLQEENCD IFQNLTKKQR QSLRKMVIDI VLATDMSKHM NLLADLKTMV DATA SEQUENCE ETKKVTSSGV LLLDNYSDRI QVLQNMVHCA DLSNPTKPLQ LYRQWTDRIM DATA SEQUENCE EEFFRQGDRE RERGMEISPM CDKHNASVEK SQVGFIDYIV HPLWETWADL DATA SEQUENCE VHPDAQDILD TLEDNREWYQ STIPQXXXXX XXXXXXXXXX NQVSEFISNT DATA SEQUENCE FLD 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 254 Q HA 0.000 nan 4.340 nan 0.000 0.214 254 Q C 0.000 176.003 176.000 0.006 0.000 1.003 254 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 254 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 255 E N 0.747 120.952 120.200 0.007 0.000 2.204 255 E HA -0.141 4.172 4.350 -0.063 0.000 0.194 255 E C 0.925 177.532 176.600 0.011 0.000 0.989 255 E CA 1.495 57.901 56.400 0.010 0.000 0.824 255 E CB 0.089 29.796 29.700 0.012 0.000 0.756 255 E HN 0.634 nan 8.360 nan 0.000 0.477 256 D N -0.608 119.798 120.400 0.010 0.000 2.097 256 D HA -0.121 4.481 4.640 -0.063 0.000 0.197 256 D C 1.970 178.277 176.300 0.012 0.000 0.984 256 D CA 1.001 55.008 54.000 0.010 0.000 0.826 256 D CB 0.177 40.983 40.800 0.009 0.000 0.973 256 D HN -0.015 nan 8.370 nan 0.000 0.460 257 V N 0.888 120.808 119.914 0.011 0.000 2.515 257 V HA -0.158 3.924 4.120 -0.063 0.000 0.250 257 V C 2.471 178.575 176.094 0.017 0.000 1.058 257 V CA 0.884 63.192 62.300 0.013 0.000 1.064 257 V CB -0.445 31.384 31.823 0.009 0.000 0.675 257 V HN 0.293 nan 8.190 nan 0.000 0.461 258 L N 0.372 121.603 121.223 0.014 0.000 1.989 258 L HA -0.240 4.062 4.340 -0.063 0.000 0.211 258 L C 2.652 179.531 176.870 0.017 0.000 1.071 258 L CA 2.150 57.000 54.840 0.015 0.000 0.749 258 L CB -0.577 41.489 42.059 0.013 0.000 0.890 258 L HN 0.367 nan 8.230 nan 0.000 0.431 259 A N -0.440 122.389 122.820 0.015 0.000 1.908 259 A HA -0.264 4.018 4.320 -0.063 0.000 0.218 259 A C 2.283 179.876 177.584 0.015 0.000 1.181 259 A CA 1.938 53.983 52.037 0.013 0.000 0.627 259 A CB -0.467 18.541 19.000 0.012 0.000 0.818 259 A HN 0.426 nan 8.150 nan 0.000 0.445 260 K N -0.653 119.759 120.400 0.019 0.000 2.057 260 K HA -0.135 4.147 4.320 -0.063 0.000 0.207 260 K C 1.947 178.566 176.600 0.031 0.000 1.049 260 K CA 1.348 57.649 56.287 0.024 0.000 0.931 260 K CB -0.138 32.377 32.500 0.025 0.000 0.714 260 K HN 0.445 nan 8.250 nan 0.000 0.440 261 E N 0.819 121.042 120.200 0.038 0.000 2.153 261 E HA -0.148 4.164 4.350 -0.063 0.000 0.194 261 E C 1.907 178.521 176.600 0.023 0.000 0.988 261 E CA 0.854 57.285 56.400 0.050 0.000 0.811 261 E CB -0.042 29.697 29.700 0.065 0.000 0.746 261 E HN 0.332 nan 8.360 nan 0.000 0.466 262 L N 0.729 121.961 121.223 0.014 0.000 2.552 262 L HA -0.060 4.242 4.340 -0.063 0.000 0.227 262 L C 1.915 178.789 176.870 0.006 0.000 1.146 262 L CA 0.400 55.242 54.840 0.003 0.000 0.858 262 L CB -0.185 41.873 42.059 -0.001 0.000 0.969 262 L HN 0.039 nan 8.230 nan 0.000 0.451 263 E N 0.015 120.223 120.200 0.012 0.000 2.347 263 E HA -0.163 4.149 4.350 -0.063 0.000 0.196 263 E C 0.683 177.294 176.600 0.018 0.000 1.008 263 E CA 0.629 57.039 56.400 0.017 0.000 0.852 263 E CB 0.109 29.820 29.700 0.018 0.000 0.783 263 E HN 0.431 nan 8.360 nan 0.000 0.505 264 D N 0.142 120.545 120.400 0.005 0.000 2.328 264 D HA -0.045 4.558 4.640 -0.063 0.000 0.226 264 D C 1.489 177.794 176.300 0.007 0.000 1.066 264 D CA 0.070 54.063 54.000 -0.011 0.000 0.861 264 D CB 0.424 41.181 40.800 -0.071 0.000 0.912 264 D HN -0.020 nan 8.370 nan 0.000 0.521 265 V N 0.987 120.919 119.914 0.029 0.000 2.720 265 V HA -0.195 3.887 4.120 -0.063 0.000 0.256 265 V C 1.354 177.547 176.094 0.164 0.000 1.082 265 V CA 1.483 63.818 62.300 0.058 0.000 1.101 265 V CB -0.193 31.647 31.823 0.028 0.000 0.693 265 V HN 0.201 nan 8.190 nan 0.000 0.479 266 N N -0.043 118.751 118.700 0.158 0.000 2.412 266 N HA 0.056 4.758 4.740 -0.063 0.000 0.184 266 N C 0.392 175.975 175.510 0.121 0.000 1.101 266 N CA 0.343 53.493 53.050 0.167 0.000 0.881 266 N CB 0.197 38.758 38.487 0.124 0.000 0.969 266 N HN 0.526 nan 8.380 nan 0.000 0.459 267 K N -0.157 120.305 120.400 0.104 0.000 2.164 267 K HA 0.164 4.446 4.320 -0.063 0.000 0.258 267 K C -0.320 176.378 176.600 0.162 0.000 0.951 267 K CA -0.674 55.683 56.287 0.117 0.000 0.844 267 K CB 1.747 34.280 32.500 0.056 0.000 1.099 267 K HN 0.030 nan 8.250 nan 0.000 0.435 268 W N 1.830 123.116 121.300 -0.023 0.000 2.223 268 W HA 0.038 4.660 4.660 -0.062 0.000 0.334 268 W C 0.726 177.217 176.519 -0.048 0.000 1.334 268 W CA 1.653 58.979 57.345 -0.032 0.000 1.246 268 W CB 0.726 30.161 29.460 -0.042 0.000 1.184 268 W HN 0.942 nan 8.180 nan 0.000 0.563 269 G N 3.879 112.543 108.800 -0.227 0.000 2.149 269 G HA2 -0.320 3.602 3.960 -0.063 0.000 0.235 269 G HA3 -0.320 3.602 3.960 -0.063 0.000 0.235 269 G C -0.459 174.316 174.900 -0.210 0.000 1.018 269 G CA -0.175 44.835 45.100 -0.149 0.000 0.728 269 G HN 0.562 nan 8.290 nan 0.000 0.508 270 L N 0.872 121.964 121.223 -0.218 0.000 2.559 270 L HA 0.340 4.642 4.340 -0.063 0.000 0.282 270 L C 1.003 177.756 176.870 -0.195 0.000 1.232 270 L CA 0.180 54.875 54.840 -0.241 0.000 0.885 270 L CB 0.032 42.005 42.059 -0.143 0.000 1.131 270 L HN 0.353 nan 8.230 nan 0.000 0.498 271 H N 4.249 123.308 119.070 -0.018 0.000 3.195 271 H HA 0.067 4.585 4.556 -0.064 0.000 0.241 271 H C 1.211 176.520 175.328 -0.032 0.000 1.823 271 H CA 0.014 56.060 56.048 -0.002 0.000 1.466 271 H CB 0.346 30.113 29.762 0.008 0.000 1.819 271 H HN 0.610 nan 8.280 nan 0.000 0.575 272 V N 1.594 121.497 119.914 -0.019 0.000 2.392 272 V HA -0.291 3.791 4.120 -0.063 0.000 0.249 272 V C 1.423 177.388 176.094 -0.216 0.000 1.059 272 V CA 1.819 64.022 62.300 -0.162 0.000 1.051 272 V CB -0.454 31.213 31.823 -0.260 0.000 0.658 272 V HN 0.575 nan 8.190 nan 0.000 0.455 273 F N 0.280 120.187 119.950 -0.070 0.000 2.186 273 F HA -0.023 4.465 4.527 -0.065 0.000 0.299 273 F C 2.532 178.285 175.800 -0.078 0.000 1.090 273 F CA 1.814 59.740 58.000 -0.123 0.000 1.307 273 F CB -0.640 38.236 39.000 -0.208 0.000 1.019 273 F HN 0.088 nan 8.300 nan 0.000 0.489 274 R N 1.004 121.581 120.500 0.128 0.000 2.096 274 R HA -0.109 4.193 4.340 -0.063 0.000 0.235 274 R C 2.034 178.355 176.300 0.036 0.000 1.127 274 R CA 1.427 57.562 56.100 0.060 0.000 0.968 274 R CB -0.801 29.528 30.300 0.049 0.000 0.861 274 R HN 0.308 nan 8.270 nan 0.000 0.440 275 I N 0.090 120.677 120.570 0.027 0.000 2.286 275 I HA -0.235 3.897 4.170 -0.063 0.000 0.248 275 I C 2.240 178.349 176.117 -0.014 0.000 1.115 275 I CA 1.241 62.542 61.300 0.001 0.000 1.392 275 I CB -0.425 37.564 38.000 -0.018 0.000 1.065 275 I HN 0.290 nan 8.210 nan 0.000 0.418 276 A N 0.477 123.283 122.820 -0.023 0.000 1.933 276 A HA -0.220 4.062 4.320 -0.063 0.000 0.218 276 A C 2.194 179.776 177.584 -0.003 0.000 1.175 276 A CA 1.682 53.705 52.037 -0.023 0.000 0.628 276 A CB -0.460 18.525 19.000 -0.024 0.000 0.814 276 A HN 0.456 nan 8.150 nan 0.000 0.444 277 E N -0.247 119.959 120.200 0.010 0.000 2.028 277 E HA -0.055 4.257 4.350 -0.063 0.000 0.190 277 E C 1.956 178.556 176.600 -0.001 0.000 0.984 277 E CA 0.967 57.370 56.400 0.004 0.000 0.800 277 E CB -0.265 29.437 29.700 0.004 0.000 0.758 277 E HN 0.593 nan 8.360 nan 0.000 0.448 278 L N 1.196 122.420 121.223 0.002 0.000 2.131 278 L HA -0.149 4.153 4.340 -0.063 0.000 0.210 278 L C 2.476 179.345 176.870 -0.001 0.000 1.092 278 L CA 1.260 56.101 54.840 0.001 0.000 0.759 278 L CB -0.428 41.635 42.059 0.006 0.000 0.903 278 L HN 0.180 nan 8.230 nan 0.000 0.435 279 S N -0.677 115.021 115.700 -0.004 0.000 2.603 279 S HA 0.151 4.583 4.470 -0.063 0.000 0.220 279 S C 1.358 175.953 174.600 -0.010 0.000 0.967 279 S CA 0.246 58.442 58.200 -0.006 0.000 0.920 279 S CB 0.140 63.332 63.200 -0.012 0.000 0.773 279 S HN 0.519 nan 8.310 nan 0.000 0.529 280 G N 2.099 110.894 108.800 -0.009 0.000 2.289 280 G HA2 -0.293 3.629 3.960 -0.063 0.000 0.280 280 G HA3 -0.293 3.629 3.960 -0.063 0.000 0.280 280 G C 0.158 175.051 174.900 -0.012 0.000 1.089 280 G CA -0.014 45.080 45.100 -0.009 0.000 0.939 280 G HN 0.844 nan 8.290 nan 0.000 0.499 281 N N -1.204 117.489 118.700 -0.012 0.000 2.758 281 N HA -0.178 4.524 4.740 -0.063 0.000 0.248 281 N C 0.738 176.232 175.510 -0.027 0.000 1.076 281 N CA 1.565 54.605 53.050 -0.016 0.000 0.696 281 N CB -0.527 37.955 38.487 -0.008 0.000 0.979 281 N HN 0.785 nan 8.380 nan 0.000 0.550 282 R N -0.376 120.104 120.500 -0.032 0.000 2.776 282 R HA 0.210 4.512 4.340 -0.063 0.000 0.391 282 R C -1.759 174.511 176.300 -0.051 0.000 1.116 282 R CA -0.799 55.277 56.100 -0.041 0.000 1.056 282 R CB 0.917 31.199 30.300 -0.031 0.000 1.369 282 R HN 0.291 nan 8.270 nan 0.000 0.590 283 P HA -0.135 nan 4.420 nan 0.000 0.219 283 P C 1.403 178.647 177.300 -0.093 0.000 1.150 283 P CA 0.564 63.616 63.100 -0.080 0.000 0.814 283 P CB 0.401 32.036 31.700 -0.107 0.000 0.787 284 L N 0.152 121.303 121.223 -0.121 0.000 2.017 284 L HA -0.093 4.210 4.340 -0.063 0.000 0.208 284 L C 2.291 179.110 176.870 -0.084 0.000 1.073 284 L CA 2.293 57.055 54.840 -0.130 0.000 0.745 284 L CB -1.671 40.275 42.059 -0.189 0.000 0.894 284 L HN -0.080 nan 8.230 nan 0.000 0.432 285 T N -1.149 113.361 114.554 -0.073 0.000 2.674 285 T HA -0.178 4.134 4.350 -0.063 0.000 0.265 285 T C 1.945 176.636 174.700 -0.014 0.000 1.039 285 T CA 1.798 63.863 62.100 -0.058 0.000 1.150 285 T CB -0.492 68.339 68.868 -0.062 0.000 0.864 285 T HN 0.184 nan 8.240 nan 0.000 0.427 286 V N 1.251 121.162 119.914 -0.004 0.000 2.295 286 V HA -0.141 3.941 4.120 -0.063 0.000 0.246 286 V C 2.421 178.535 176.094 0.034 0.000 1.049 286 V CA 1.553 63.875 62.300 0.036 0.000 1.024 286 V CB -0.614 31.217 31.823 0.013 0.000 0.648 286 V HN 0.452 nan 8.190 nan 0.000 0.447 287 I N -1.006 119.559 120.570 -0.008 0.000 2.179 287 I HA -0.268 3.865 4.170 -0.063 0.000 0.242 287 I C 2.595 178.712 176.117 0.000 0.000 1.088 287 I CA 1.482 62.769 61.300 -0.021 0.000 1.357 287 I CB -0.332 37.638 38.000 -0.049 0.000 1.051 287 I HN 0.253 nan 8.210 nan 0.000 0.409 288 M N -0.433 119.173 119.600 0.011 0.000 2.108 288 M HA -0.277 4.165 4.480 -0.063 0.000 0.261 288 M C 2.427 178.780 176.300 0.089 0.000 1.066 288 M CA 1.826 57.154 55.300 0.046 0.000 1.107 288 M CB -1.423 31.152 32.600 -0.042 0.000 1.356 288 M HN 0.419 nan 8.290 nan 0.000 0.406 289 H N -0.384 118.649 119.070 -0.060 0.000 2.321 289 H HA -0.132 4.386 4.556 -0.063 0.000 0.300 289 H C 1.634 176.993 175.328 0.053 0.000 1.087 289 H CA 1.936 57.967 56.048 -0.029 0.000 1.319 289 H CB 0.373 30.112 29.762 -0.039 0.000 1.379 289 H HN 0.286 nan 8.280 nan 0.000 0.501 290 T N 1.211 115.727 114.554 -0.063 0.000 2.720 290 T HA -0.147 4.165 4.350 -0.063 0.000 0.268 290 T C 2.191 176.848 174.700 -0.070 0.000 1.037 290 T CA 1.508 63.534 62.100 -0.123 0.000 1.144 290 T CB -0.213 68.610 68.868 -0.075 0.000 0.864 290 T HN 0.302 nan 8.240 nan 0.000 0.444 291 I N -0.118 120.429 120.570 -0.039 0.000 2.252 291 I HA -0.115 4.017 4.170 -0.063 0.000 0.245 291 I C 2.062 178.221 176.117 0.069 0.000 1.102 291 I CA 1.252 62.481 61.300 -0.118 0.000 1.385 291 I CB -0.338 37.559 38.000 -0.170 0.000 1.064 291 I HN 0.124 nan 8.210 nan 0.000 0.414 292 F N 0.992 120.928 119.950 -0.023 0.000 2.134 292 F HA -0.235 4.254 4.527 -0.063 0.000 0.299 292 F C 2.750 178.571 175.800 0.035 0.000 1.097 292 F CA 1.398 59.428 58.000 0.051 0.000 1.264 292 F CB -0.625 38.442 39.000 0.111 0.000 1.001 292 F HN 0.088 nan 8.300 nan 0.000 0.479 293 Q N 0.020 119.909 119.800 0.148 0.000 2.016 293 Q HA -0.222 4.080 4.340 -0.063 0.000 0.200 293 Q C 2.304 178.322 176.000 0.031 0.000 0.978 293 Q CA 1.508 57.340 55.803 0.048 0.000 0.833 293 Q CB -0.772 27.916 28.738 -0.084 0.000 0.895 293 Q HN 0.516 nan 8.270 nan 0.000 0.427 294 E N 0.899 121.106 120.200 0.012 0.000 2.097 294 E HA -0.195 4.117 4.350 -0.063 0.000 0.196 294 E C 1.736 178.366 176.600 0.051 0.000 1.000 294 E CA 0.955 57.372 56.400 0.029 0.000 0.804 294 E CB 0.102 29.822 29.700 0.033 0.000 0.740 294 E HN 0.216 nan 8.360 nan 0.000 0.454 295 R N 0.088 120.618 120.500 0.050 0.000 2.307 295 R HA -0.051 4.251 4.340 -0.063 0.000 0.199 295 R C 0.221 176.537 176.300 0.028 0.000 1.000 295 R CA 0.702 56.830 56.100 0.048 0.000 1.023 295 R CB 0.031 30.348 30.300 0.029 0.000 0.908 295 R HN 0.155 nan 8.270 nan 0.000 0.473 296 D N -0.372 120.050 120.400 0.037 0.000 2.870 296 D HA -0.168 4.434 4.640 -0.063 0.000 0.228 296 D C 0.359 176.688 176.300 0.049 0.000 1.147 296 D CA 0.397 54.422 54.000 0.042 0.000 0.757 296 D CB -1.087 39.727 40.800 0.023 0.000 1.091 296 D HN 0.229 nan 8.370 nan 0.000 0.429 297 L N -0.629 120.628 121.223 0.057 0.000 2.313 297 L HA -0.032 4.270 4.340 -0.063 0.000 0.214 297 L C 2.241 179.260 176.870 0.248 0.000 1.119 297 L CA 0.381 55.283 54.840 0.103 0.000 0.809 297 L CB -0.176 41.763 42.059 -0.200 0.000 0.933 297 L HN 0.200 nan 8.230 nan 0.000 0.449 298 L N -0.357 121.015 121.223 0.248 0.000 2.056 298 L HA -0.179 4.123 4.340 -0.063 0.000 0.207 298 L C 2.568 179.530 176.870 0.153 0.000 1.078 298 L CA 1.572 56.556 54.840 0.240 0.000 0.749 298 L CB -0.603 41.587 42.059 0.219 0.000 0.901 298 L HN 0.108 nan 8.230 nan 0.000 0.433 299 K N -0.569 119.889 120.400 0.097 0.000 2.025 299 K HA -0.132 4.150 4.320 -0.063 0.000 0.207 299 K C 2.043 178.638 176.600 -0.008 0.000 1.049 299 K CA 1.821 58.133 56.287 0.042 0.000 0.933 299 K CB -0.113 32.400 32.500 0.021 0.000 0.714 299 K HN 0.310 nan 8.250 nan 0.000 0.438 300 T N 0.143 114.658 114.554 -0.064 0.000 2.788 300 T HA -0.110 4.202 4.350 -0.063 0.000 0.268 300 T C 1.068 175.495 174.700 -0.455 0.000 1.044 300 T CA 1.210 63.136 62.100 -0.289 0.000 1.139 300 T CB -0.123 68.489 68.868 -0.427 0.000 0.867 300 T HN 0.119 nan 8.240 nan 0.000 0.454 301 F N 0.702 120.682 119.950 0.050 0.000 2.654 301 F HA 0.417 4.907 4.527 -0.060 0.000 0.303 301 F C 0.581 176.420 175.800 0.065 0.000 1.099 301 F CA -0.883 57.156 58.000 0.064 0.000 1.270 301 F CB -0.072 38.986 39.000 0.096 0.000 1.024 301 F HN -0.153 nan 8.300 nan 0.000 0.548 302 K N 1.726 122.223 120.400 0.161 0.000 3.689 302 K HA -0.195 4.087 4.320 -0.063 0.000 0.276 302 K C -0.550 176.128 176.600 0.130 0.000 0.932 302 K CA 0.401 56.758 56.287 0.117 0.000 0.758 302 K CB -1.615 30.935 32.500 0.083 0.000 1.500 302 K HN 0.343 nan 8.250 nan 0.000 0.448 303 I N 1.620 122.280 120.570 0.151 0.000 2.312 303 I HA 0.191 4.323 4.170 -0.063 0.000 0.290 303 I C -1.906 174.262 176.117 0.085 0.000 1.008 303 I CA -2.489 58.881 61.300 0.116 0.000 1.226 303 I CB 0.985 39.081 38.000 0.160 0.000 1.371 303 I HN -0.077 nan 8.210 nan 0.000 0.468 304 P HA 0.008 nan 4.420 nan 0.000 0.265 304 P C 1.097 178.414 177.300 0.027 0.000 1.193 304 P CA -0.110 63.011 63.100 0.036 0.000 0.765 304 P CB 0.798 32.509 31.700 0.019 0.000 0.823 305 V N 3.339 123.274 119.914 0.034 0.000 2.282 305 V HA -0.285 3.797 4.120 -0.063 0.000 0.249 305 V C 2.086 178.156 176.094 -0.040 0.000 1.057 305 V CA 2.479 64.788 62.300 0.015 0.000 1.032 305 V CB -1.141 30.703 31.823 0.034 0.000 0.645 305 V HN 0.659 nan 8.190 nan 0.000 0.447 306 D N -0.169 120.216 120.400 -0.025 0.000 2.144 306 D HA -0.194 4.408 4.640 -0.063 0.000 0.199 306 D C 1.905 178.186 176.300 -0.031 0.000 0.984 306 D CA 1.964 55.944 54.000 -0.034 0.000 0.834 306 D CB -0.699 40.092 40.800 -0.016 0.000 0.955 306 D HN 0.443 nan 8.370 nan 0.000 0.465 307 T N 0.819 115.360 114.554 -0.020 0.000 2.867 307 T HA -0.081 4.231 4.350 -0.063 0.000 0.268 307 T C 1.874 176.558 174.700 -0.026 0.000 1.057 307 T CA 0.634 62.723 62.100 -0.017 0.000 1.136 307 T CB -0.228 68.625 68.868 -0.024 0.000 0.874 307 T HN 0.048 nan 8.240 nan 0.000 0.466 308 L N 0.834 122.024 121.223 -0.055 0.000 2.027 308 L HA 0.132 4.435 4.340 -0.063 0.000 0.206 308 L C 2.077 178.894 176.870 -0.088 0.000 1.074 308 L CA 1.513 56.297 54.840 -0.093 0.000 0.745 308 L CB -0.518 41.470 42.059 -0.118 0.000 0.898 308 L HN 0.211 nan 8.230 nan 0.000 0.433 309 I N -1.109 119.384 120.570 -0.128 0.000 2.252 309 I HA -0.269 3.863 4.170 -0.063 0.000 0.245 309 I C 2.189 178.259 176.117 -0.077 0.000 1.102 309 I CA 1.576 62.786 61.300 -0.150 0.000 1.385 309 I CB -0.704 37.178 38.000 -0.196 0.000 1.064 309 I HN 0.241 nan 8.210 nan 0.000 0.414 310 T N -0.145 114.386 114.554 -0.039 0.000 2.684 310 T HA -0.266 4.046 4.350 -0.063 0.000 0.267 310 T C 1.806 176.511 174.700 0.009 0.000 1.036 310 T CA 1.727 63.820 62.100 -0.011 0.000 1.148 310 T CB -0.512 68.362 68.868 0.009 0.000 0.863 310 T HN 0.364 nan 8.240 nan 0.000 0.436 311 Y N 1.744 122.008 120.300 -0.060 0.000 2.145 311 Y HA -0.052 4.461 4.550 -0.063 0.000 0.286 311 Y C 2.028 177.908 175.900 -0.033 0.000 1.145 311 Y CA 1.069 59.144 58.100 -0.040 0.000 1.148 311 Y CB -0.514 37.910 38.460 -0.060 0.000 0.981 311 Y HN 0.108 nan 8.280 nan 0.000 0.507 312 L N -0.577 120.605 121.223 -0.068 0.000 2.017 312 L HA -0.290 4.012 4.340 -0.063 0.000 0.208 312 L C 2.586 179.358 176.870 -0.163 0.000 1.073 312 L CA 1.839 56.596 54.840 -0.139 0.000 0.745 312 L CB -0.572 41.434 42.059 -0.088 0.000 0.894 312 L HN 0.323 nan 8.230 nan 0.000 0.432 313 M N -1.014 118.517 119.600 -0.114 0.000 2.159 313 M HA -0.194 4.248 4.480 -0.063 0.000 0.263 313 M C 2.280 178.537 176.300 -0.072 0.000 1.063 313 M CA 1.885 57.138 55.300 -0.080 0.000 1.110 313 M CB -0.529 32.036 32.600 -0.058 0.000 1.374 313 M HN 0.244 nan 8.290 nan 0.000 0.411 314 T N 0.951 115.440 114.554 -0.109 0.000 2.737 314 T HA -0.129 4.183 4.350 -0.063 0.000 0.265 314 T C 1.642 176.311 174.700 -0.052 0.000 1.038 314 T CA 1.186 63.250 62.100 -0.060 0.000 1.144 314 T CB -0.282 68.528 68.868 -0.097 0.000 0.866 314 T HN 0.246 nan 8.240 nan 0.000 0.434 315 L N 1.469 122.501 121.223 -0.319 0.000 2.046 315 L HA -0.003 4.299 4.340 -0.063 0.000 0.208 315 L C 2.358 179.258 176.870 0.050 0.000 1.077 315 L CA 1.946 56.628 54.840 -0.263 0.000 0.747 315 L CB -0.725 41.020 42.059 -0.524 0.000 0.896 315 L HN 0.279 nan 8.230 nan 0.000 0.432 316 E N -0.796 119.416 120.200 0.019 0.000 2.077 316 E HA -0.239 4.073 4.350 -0.063 0.000 0.193 316 E C 1.602 178.290 176.600 0.147 0.000 0.989 316 E CA 1.437 57.889 56.400 0.088 0.000 0.800 316 E CB -0.058 29.628 29.700 -0.024 0.000 0.746 316 E HN 0.534 nan 8.360 nan 0.000 0.452 317 D N -0.502 119.946 120.400 0.079 0.000 2.309 317 D HA -0.124 4.478 4.640 -0.063 0.000 0.212 317 D C 0.866 177.140 176.300 -0.044 0.000 0.968 317 D CA 0.947 54.954 54.000 0.012 0.000 0.882 317 D CB -0.166 40.605 40.800 -0.047 0.000 0.918 317 D HN 0.390 nan 8.370 nan 0.000 0.503 318 H N -1.605 117.497 119.070 0.055 0.000 2.526 318 H HA 0.134 4.639 4.556 -0.086 0.000 0.274 318 H C -0.364 174.978 175.328 0.022 0.000 0.999 318 H CA -0.069 55.998 56.048 0.032 0.000 1.157 318 H CB -0.092 29.642 29.762 -0.048 0.000 1.407 318 H HN 0.080 nan 8.280 nan 0.000 0.568 319 Y N 0.452 120.836 120.300 0.140 0.000 2.310 319 Y HA 0.160 4.690 4.550 -0.034 0.000 0.326 319 Y C 0.607 176.648 175.900 0.234 0.000 1.151 319 Y CA -0.542 57.641 58.100 0.138 0.000 1.195 319 Y CB 0.593 39.078 38.460 0.040 0.000 1.210 319 Y HN 0.249 nan 8.280 nan 0.000 0.483 320 H N 1.471 120.650 119.070 0.183 0.000 2.646 320 H HA 0.284 4.770 4.556 -0.116 0.000 0.325 320 H C 0.239 175.634 175.328 0.112 0.000 1.075 320 H CA -0.081 56.037 56.048 0.117 0.000 1.421 320 H CB 1.454 31.286 29.762 0.116 0.000 1.461 320 H HN 0.933 nan 8.280 nan 0.000 0.525 321 A N 3.073 125.995 122.820 0.171 0.000 2.072 321 A HA -0.136 4.147 4.320 -0.063 0.000 0.216 321 A C 1.780 179.424 177.584 0.100 0.000 1.156 321 A CA 0.962 53.064 52.037 0.108 0.000 0.701 321 A CB -0.021 19.013 19.000 0.056 0.000 0.816 321 A HN 0.874 nan 8.150 nan 0.000 0.458 322 D N -0.467 119.999 120.400 0.111 0.000 2.347 322 D HA 0.011 4.613 4.640 -0.063 0.000 0.213 322 D C 0.242 176.617 176.300 0.125 0.000 0.985 322 D CA 0.267 54.324 54.000 0.096 0.000 0.879 322 D CB -0.241 40.604 40.800 0.075 0.000 0.919 322 D HN 0.153 nan 8.370 nan 0.000 0.526 323 V N 1.537 121.555 119.914 0.174 0.000 2.488 323 V HA 0.267 4.349 4.120 -0.063 0.000 0.277 323 V C 1.528 177.702 176.094 0.134 0.000 1.046 323 V CA -0.004 62.399 62.300 0.170 0.000 0.986 323 V CB 1.129 33.076 31.823 0.206 0.000 0.989 323 V HN 0.218 nan 8.190 nan 0.000 0.475 324 A N 4.552 127.443 122.820 0.119 0.000 1.873 324 A HA -0.155 4.127 4.320 -0.063 0.000 0.215 324 A C 1.811 179.475 177.584 0.134 0.000 1.186 324 A CA 1.778 53.877 52.037 0.102 0.000 0.616 324 A CB -0.372 18.673 19.000 0.076 0.000 0.823 324 A HN 0.906 nan 8.150 nan 0.000 0.442 325 Y N -0.621 119.660 120.300 -0.031 0.000 2.333 325 Y HA 0.179 4.688 4.550 -0.068 0.000 0.287 325 Y C 0.781 176.538 175.900 -0.239 0.000 1.149 325 Y CA 0.717 58.736 58.100 -0.135 0.000 1.193 325 Y CB -0.020 38.207 38.460 -0.387 0.000 1.175 325 Y HN 0.378 nan 8.280 nan 0.000 0.518 326 H N 1.999 121.027 119.070 -0.071 0.000 3.220 326 H HA 0.172 4.694 4.556 -0.056 0.000 0.225 326 H C -0.713 174.620 175.328 0.007 0.000 1.869 326 H CA -0.021 55.891 56.048 -0.226 0.000 1.428 326 H CB -1.026 28.337 29.762 -0.664 0.000 1.792 326 H HN 0.401 nan 8.280 nan 0.000 0.595 327 N N -0.641 118.114 118.700 0.092 0.000 3.002 327 N HA 0.051 4.753 4.740 -0.063 0.000 0.331 327 N C 0.989 176.428 175.510 -0.120 0.000 1.384 327 N CA -0.956 52.183 53.050 0.149 0.000 0.780 327 N CB 0.381 38.932 38.487 0.106 0.000 1.492 327 N HN 0.126 nan 8.380 nan 0.000 0.608 328 N N 0.087 118.659 118.700 -0.213 0.000 2.364 328 N HA -0.114 4.588 4.740 -0.063 0.000 0.183 328 N C 1.140 176.448 175.510 -0.336 0.000 1.022 328 N CA 1.171 53.921 53.050 -0.501 0.000 0.883 328 N CB -0.518 37.816 38.487 -0.255 0.000 0.965 328 N HN 0.678 nan 8.380 nan 0.000 0.438 329 I N 0.213 120.684 120.570 -0.165 0.000 2.353 329 I HA -0.199 3.933 4.170 -0.063 0.000 0.248 329 I C 2.545 178.635 176.117 -0.047 0.000 1.119 329 I CA 1.261 62.489 61.300 -0.120 0.000 1.417 329 I CB -0.507 37.428 38.000 -0.108 0.000 1.078 329 I HN 0.189 nan 8.210 nan 0.000 0.421 330 H N 1.616 120.588 119.070 -0.163 0.000 2.357 330 H HA -0.056 4.461 4.556 -0.066 0.000 0.301 330 H C 2.214 177.355 175.328 -0.311 0.000 1.082 330 H CA 1.693 57.506 56.048 -0.391 0.000 1.342 330 H CB 0.008 29.383 29.762 -0.646 0.000 1.389 330 H HN 0.232 nan 8.280 nan 0.000 0.511 331 A N 1.110 123.666 122.820 -0.441 0.000 1.908 331 A HA -0.133 4.149 4.320 -0.063 0.000 0.218 331 A C 2.639 180.027 177.584 -0.326 0.000 1.181 331 A CA 1.993 53.770 52.037 -0.433 0.000 0.627 331 A CB -1.480 17.048 19.000 -0.787 0.000 0.818 331 A HN 0.652 nan 8.150 nan 0.000 0.445 332 A N -0.299 122.334 122.820 -0.312 0.000 1.902 332 A HA -0.199 4.083 4.320 -0.063 0.000 0.217 332 A C 1.874 179.331 177.584 -0.212 0.000 1.181 332 A CA 2.181 54.088 52.037 -0.217 0.000 0.623 332 A CB -0.685 18.201 19.000 -0.190 0.000 0.818 332 A HN 0.523 nan 8.150 nan 0.000 0.443 333 D N -0.337 119.902 120.400 -0.267 0.000 2.104 333 D HA -0.126 4.476 4.640 -0.063 0.000 0.194 333 D C 1.848 177.954 176.300 -0.323 0.000 0.994 333 D CA 1.692 55.518 54.000 -0.290 0.000 0.830 333 D CB -0.138 40.444 40.800 -0.364 0.000 0.959 333 D HN 0.164 nan 8.370 nan 0.000 0.452 334 V N -0.225 119.452 119.914 -0.396 0.000 2.427 334 V HA -0.157 3.925 4.120 -0.063 0.000 0.248 334 V C 2.646 178.631 176.094 -0.182 0.000 1.051 334 V CA 0.958 63.061 62.300 -0.329 0.000 1.048 334 V CB -0.305 31.253 31.823 -0.442 0.000 0.666 334 V HN 0.110 nan 8.190 nan 0.000 0.456 335 V N -0.135 119.699 119.914 -0.133 0.000 2.261 335 V HA -0.298 3.784 4.120 -0.063 0.000 0.246 335 V C 2.590 178.689 176.094 0.009 0.000 1.047 335 V CA 2.386 64.664 62.300 -0.037 0.000 1.015 335 V CB -0.593 31.217 31.823 -0.021 0.000 0.642 335 V HN 0.557 nan 8.190 nan 0.000 0.446 336 Q N -0.195 119.586 119.800 -0.031 0.000 2.084 336 Q HA -0.185 4.117 4.340 -0.063 0.000 0.202 336 Q C 2.380 178.415 176.000 0.059 0.000 0.978 336 Q CA 2.272 58.088 55.803 0.022 0.000 0.844 336 Q CB -0.226 28.483 28.738 -0.048 0.000 0.898 336 Q HN 0.642 nan 8.270 nan 0.000 0.426 337 S N 0.015 115.679 115.700 -0.060 0.000 2.382 337 S HA -0.097 4.335 4.470 -0.063 0.000 0.228 337 S C 1.941 176.653 174.600 0.186 0.000 1.027 337 S CA 1.559 59.742 58.200 -0.027 0.000 0.991 337 S CB -0.295 62.776 63.200 -0.215 0.000 0.823 337 S HN 0.477 nan 8.310 nan 0.000 0.469 338 T N 0.632 115.240 114.554 0.091 0.000 2.777 338 T HA -0.139 4.173 4.350 -0.063 0.000 0.266 338 T C 1.701 176.495 174.700 0.157 0.000 1.040 338 T CA 1.706 63.860 62.100 0.090 0.000 1.141 338 T CB -0.464 68.420 68.868 0.027 0.000 0.868 338 T HN 0.593 nan 8.240 nan 0.000 0.444 339 H N 1.194 120.316 119.070 0.087 0.000 2.319 339 H HA -0.063 4.455 4.556 -0.063 0.000 0.297 339 H C 1.997 177.409 175.328 0.139 0.000 1.097 339 H CA 1.681 57.789 56.048 0.100 0.000 1.285 339 H CB -0.702 29.110 29.762 0.084 0.000 1.368 339 H HN 0.134 nan 8.280 nan 0.000 0.495 340 V N 0.700 120.645 119.914 0.052 0.000 2.295 340 V HA -0.250 3.832 4.120 -0.063 0.000 0.246 340 V C 2.789 178.945 176.094 0.104 0.000 1.049 340 V CA 1.932 64.270 62.300 0.062 0.000 1.024 340 V CB -0.678 31.364 31.823 0.365 0.000 0.648 340 V HN 0.417 nan 8.190 nan 0.000 0.447 341 L N -0.836 120.514 121.223 0.211 0.000 2.131 341 L HA -0.175 4.127 4.340 -0.063 0.000 0.210 341 L C 2.386 179.383 176.870 0.213 0.000 1.092 341 L CA 1.261 56.239 54.840 0.230 0.000 0.759 341 L CB -0.515 41.684 42.059 0.233 0.000 0.903 341 L HN 0.315 nan 8.230 nan 0.000 0.435 342 L N -0.788 120.523 121.223 0.148 0.000 2.131 342 L HA -0.174 4.128 4.340 -0.063 0.000 0.210 342 L C 2.285 179.221 176.870 0.110 0.000 1.092 342 L CA 1.026 55.960 54.840 0.157 0.000 0.759 342 L CB -0.242 41.891 42.059 0.123 0.000 0.903 342 L HN 0.208 nan 8.230 nan 0.000 0.435 343 S N -1.885 113.823 115.700 0.013 0.000 2.593 343 S HA -0.028 4.404 4.470 -0.063 0.000 0.217 343 S C 0.915 175.518 174.600 0.006 0.000 0.966 343 S CA 0.037 58.225 58.200 -0.020 0.000 0.914 343 S CB -0.188 62.939 63.200 -0.121 0.000 0.776 343 S HN 0.297 nan 8.310 nan 0.000 0.523 344 T N 3.630 118.207 114.554 0.039 0.000 2.902 344 T HA 0.088 4.400 4.350 -0.063 0.000 0.301 344 T C -1.614 173.080 174.700 -0.010 0.000 1.012 344 T CA -1.393 60.718 62.100 0.019 0.000 1.151 344 T CB 0.701 69.599 68.868 0.049 0.000 0.946 344 T HN 0.002 nan 8.240 nan 0.000 0.542 345 P HA -0.144 nan 4.420 nan 0.000 0.217 345 P C 1.134 178.397 177.300 -0.061 0.000 1.151 345 P CA 1.198 64.272 63.100 -0.045 0.000 0.849 345 P CB 0.052 31.720 31.700 -0.054 0.000 0.787 346 A N -1.389 121.383 122.820 -0.079 0.000 2.067 346 A HA -0.070 4.212 4.320 -0.063 0.000 0.219 346 A C 1.810 179.324 177.584 -0.118 0.000 1.158 346 A CA 1.119 53.093 52.037 -0.105 0.000 0.661 346 A CB -1.185 17.732 19.000 -0.139 0.000 0.801 346 A HN 0.195 nan 8.150 nan 0.000 0.452 347 L N -0.489 120.681 121.223 -0.088 0.000 2.769 347 L HA 0.192 4.494 4.340 -0.063 0.000 0.240 347 L C 0.611 177.426 176.870 -0.093 0.000 1.163 347 L CA -0.294 54.480 54.840 -0.110 0.000 0.962 347 L CB 0.040 42.104 42.059 0.007 0.000 1.258 347 L HN 0.360 nan 8.230 nan 0.000 0.513 348 E N 1.718 121.878 120.200 -0.066 0.000 2.493 348 E HA 0.102 4.414 4.350 -0.063 0.000 0.255 348 E C 1.082 177.644 176.600 -0.064 0.000 0.999 348 E CA 0.700 57.074 56.400 -0.044 0.000 0.934 348 E CB 0.469 30.146 29.700 -0.039 0.000 0.940 348 E HN 0.329 nan 8.360 nan 0.000 0.473 349 A N 2.912 125.708 122.820 -0.040 0.000 2.945 349 A HA -0.230 4.052 4.320 -0.063 0.000 0.263 349 A C 1.115 178.641 177.584 -0.096 0.000 1.293 349 A CA 1.055 53.066 52.037 -0.043 0.000 0.944 349 A CB -2.033 16.944 19.000 -0.039 0.000 1.093 349 A HN 0.491 nan 8.150 nan 0.000 0.786 350 V N -1.605 118.191 119.914 -0.196 0.000 2.346 350 V HA 0.066 4.148 4.120 -0.063 0.000 0.244 350 V C 1.266 177.140 176.094 -0.367 0.000 1.037 350 V CA 1.960 64.026 62.300 -0.390 0.000 1.029 350 V CB -0.411 30.972 31.823 -0.733 0.000 0.663 350 V HN 0.535 nan 8.190 nan 0.000 0.454 351 F N 0.705 120.667 119.950 0.021 0.000 2.397 351 F HA 0.476 4.967 4.527 -0.061 0.000 0.331 351 F C 0.955 176.779 175.800 0.041 0.000 1.090 351 F CA -1.118 56.902 58.000 0.034 0.000 1.065 351 F CB 0.689 39.715 39.000 0.043 0.000 1.184 351 F HN -0.000 nan 8.300 nan 0.000 0.499 352 T N -2.192 112.524 114.554 0.269 0.000 2.788 352 T HA 0.131 4.443 4.350 -0.063 0.000 0.287 352 T C 0.801 175.612 174.700 0.186 0.000 1.007 352 T CA -0.726 61.480 62.100 0.176 0.000 1.005 352 T CB 0.791 69.750 68.868 0.152 0.000 1.012 352 T HN 0.501 nan 8.240 nan 0.000 0.530 353 D N -0.041 120.460 120.400 0.169 0.000 2.182 353 D HA -0.085 4.517 4.640 -0.063 0.000 0.201 353 D C 1.875 178.380 176.300 0.343 0.000 0.986 353 D CA 0.722 54.859 54.000 0.229 0.000 0.847 353 D CB -0.185 40.708 40.800 0.155 0.000 0.942 353 D HN 0.367 nan 8.370 nan 0.000 0.467 354 L N 1.398 122.823 121.223 0.338 0.000 2.027 354 L HA -0.142 4.160 4.340 -0.063 0.000 0.206 354 L C 2.040 178.940 176.870 0.051 0.000 1.074 354 L CA 1.726 56.680 54.840 0.190 0.000 0.745 354 L CB -0.454 41.699 42.059 0.157 0.000 0.898 354 L HN -0.070 nan 8.230 nan 0.000 0.433 355 E N -0.562 119.687 120.200 0.082 0.000 2.118 355 E HA -0.239 4.073 4.350 -0.063 0.000 0.195 355 E C 2.258 178.832 176.600 -0.042 0.000 0.992 355 E CA 1.628 58.036 56.400 0.013 0.000 0.804 355 E CB -0.213 29.514 29.700 0.045 0.000 0.741 355 E HN 0.543 nan 8.360 nan 0.000 0.458 356 I N 0.583 121.170 120.570 0.029 0.000 2.252 356 I HA -0.238 3.894 4.170 -0.063 0.000 0.245 356 I C 2.388 178.513 176.117 0.014 0.000 1.102 356 I CA 0.471 61.788 61.300 0.027 0.000 1.385 356 I CB -0.111 37.945 38.000 0.092 0.000 1.064 356 I HN 0.146 nan 8.210 nan 0.000 0.414 357 L N 1.178 122.400 121.223 -0.002 0.000 2.083 357 L HA -0.152 4.150 4.340 -0.063 0.000 0.209 357 L C 2.534 179.429 176.870 0.042 0.000 1.083 357 L CA 2.085 56.894 54.840 -0.053 0.000 0.752 357 L CB -0.797 41.110 42.059 -0.253 0.000 0.899 357 L HN 0.188 nan 8.230 nan 0.000 0.433 358 A N -0.416 122.400 122.820 -0.006 0.000 1.858 358 A HA -0.115 4.167 4.320 -0.063 0.000 0.216 358 A C 2.462 180.112 177.584 0.110 0.000 1.190 358 A CA 1.955 54.020 52.037 0.046 0.000 0.617 358 A CB -1.279 17.718 19.000 -0.004 0.000 0.827 358 A HN 0.560 nan 8.150 nan 0.000 0.443 359 A N -0.351 122.486 122.820 0.028 0.000 1.933 359 A HA -0.065 4.217 4.320 -0.063 0.000 0.218 359 A C 2.128 179.758 177.584 0.077 0.000 1.175 359 A CA 1.562 53.604 52.037 0.009 0.000 0.628 359 A CB -0.572 18.379 19.000 -0.083 0.000 0.814 359 A HN 0.517 nan 8.150 nan 0.000 0.444 360 I N -2.344 118.306 120.570 0.133 0.000 2.286 360 I HA -0.155 3.977 4.170 -0.063 0.000 0.245 360 I C 2.316 178.597 176.117 0.273 0.000 1.104 360 I CA 1.203 62.619 61.300 0.193 0.000 1.397 360 I CB -0.321 37.810 38.000 0.217 0.000 1.072 360 I HN 0.404 nan 8.210 nan 0.000 0.417 361 F N 1.917 121.990 119.950 0.205 0.000 2.102 361 F HA -0.232 4.259 4.527 -0.061 0.000 0.298 361 F C 2.511 178.414 175.800 0.172 0.000 1.105 361 F CA 1.449 59.597 58.000 0.247 0.000 1.239 361 F CB -0.370 38.819 39.000 0.316 0.000 0.991 361 F HN 0.002 nan 8.300 nan 0.000 0.474 362 A N -0.459 122.484 122.820 0.205 0.000 1.865 362 A HA -0.220 4.062 4.320 -0.063 0.000 0.217 362 A C 2.375 179.977 177.584 0.030 0.000 1.191 362 A CA 2.274 54.358 52.037 0.078 0.000 0.623 362 A CB -1.394 17.664 19.000 0.097 0.000 0.826 362 A HN 0.425 nan 8.150 nan 0.000 0.444 363 S N -0.142 115.577 115.700 0.032 0.000 2.383 363 S HA -0.109 4.323 4.470 -0.063 0.000 0.229 363 S C 2.244 176.912 174.600 0.113 0.000 1.030 363 S CA 1.311 59.518 58.200 0.012 0.000 1.002 363 S CB -0.505 62.675 63.200 -0.033 0.000 0.829 363 S HN 0.826 nan 8.310 nan 0.000 0.467 364 A N 1.852 124.683 122.820 0.019 0.000 1.873 364 A HA -0.015 4.267 4.320 -0.063 0.000 0.215 364 A C 2.086 179.659 177.584 -0.020 0.000 1.186 364 A CA 1.483 53.503 52.037 -0.028 0.000 0.616 364 A CB -0.676 18.285 19.000 -0.065 0.000 0.823 364 A HN 0.681 nan 8.150 nan 0.000 0.442 365 I N -2.597 117.882 120.570 -0.152 0.000 3.793 365 I HA 0.019 4.152 4.170 -0.063 0.000 0.315 365 I C 1.918 177.959 176.117 -0.127 0.000 1.275 365 I CA 0.845 62.043 61.300 -0.171 0.000 1.214 365 I CB -0.594 37.179 38.000 -0.378 0.000 1.018 365 I HN 0.532 nan 8.210 nan 0.000 0.439 366 H N 0.523 119.539 119.070 -0.089 0.000 2.518 366 H HA -0.073 4.450 4.556 -0.055 0.000 0.289 366 H C 0.027 175.182 175.328 -0.287 0.000 1.051 366 H CA 1.225 57.219 56.048 -0.090 0.000 1.280 366 H CB -0.128 29.621 29.762 -0.021 0.000 1.380 366 H HN 0.411 nan 8.280 nan 0.000 0.566 367 D N 1.198 121.050 120.400 -0.913 0.000 2.620 367 D HA 0.129 4.731 4.640 -0.063 0.000 0.260 367 D C -0.190 175.577 176.300 -0.887 0.000 1.367 367 D CA -0.270 53.077 54.000 -1.089 0.000 0.805 367 D CB 0.922 41.485 40.800 -0.395 0.000 1.096 367 D HN 0.109 nan 8.370 nan 0.000 0.488 368 V N 1.304 120.721 119.914 -0.828 0.000 2.740 368 V HA 0.024 4.106 4.120 -0.063 0.000 0.303 368 V C 0.621 176.495 176.094 -0.368 0.000 1.054 368 V CA 0.551 62.266 62.300 -0.975 0.000 1.106 368 V CB 0.955 32.421 31.823 -0.594 0.000 0.957 368 V HN 0.339 nan 8.190 nan 0.000 0.486 369 D N 2.976 123.157 120.400 -0.364 0.000 2.772 369 D HA -0.219 4.384 4.640 -0.063 0.000 0.233 369 D C 0.029 176.271 176.300 -0.096 0.000 1.143 369 D CA 1.114 55.081 54.000 -0.054 0.000 0.700 369 D CB -1.400 39.486 40.800 0.142 0.000 1.076 369 D HN 0.832 nan 8.370 nan 0.000 0.430 370 H N -0.152 118.717 119.070 -0.334 0.000 2.803 370 H HA 0.188 4.716 4.556 -0.046 0.000 0.330 370 H C -1.553 173.491 175.328 -0.474 0.000 1.057 370 H CA -0.746 55.175 56.048 -0.211 0.000 1.458 370 H CB 1.415 31.102 29.762 -0.124 0.000 1.470 370 H HN 0.124 nan 8.280 nan 0.000 0.560 371 P HA 0.111 nan 4.420 nan 0.000 0.251 371 P C 0.540 177.944 177.300 0.173 0.000 1.223 371 P CA 1.064 64.198 63.100 0.057 0.000 0.796 371 P CB 0.731 32.447 31.700 0.027 0.000 1.068 372 G N -0.142 108.882 108.800 0.374 0.000 2.132 372 G HA2 -0.124 3.798 3.960 -0.063 0.000 0.228 372 G HA3 -0.124 3.798 3.960 -0.063 0.000 0.228 372 G C 0.004 174.992 174.900 0.146 0.000 1.000 372 G CA 0.053 45.331 45.100 0.296 0.000 0.693 372 G HN 0.551 nan 8.290 nan 0.000 0.515 373 V N -2.667 117.283 119.914 0.060 0.000 3.160 373 V HA 0.978 5.060 4.120 -0.063 0.000 0.310 373 V C 0.523 176.588 176.094 -0.049 0.000 1.181 373 V CA -0.117 62.107 62.300 -0.126 0.000 1.047 373 V CB 1.500 33.055 31.823 -0.447 0.000 1.068 373 V HN 1.422 nan 8.190 nan 0.000 0.441 374 S N 0.553 116.228 115.700 -0.042 0.000 2.669 374 S HA 0.373 4.806 4.470 -0.063 0.000 0.270 374 S C 0.660 175.258 174.600 -0.003 0.000 1.225 374 S CA -0.290 57.893 58.200 -0.028 0.000 0.991 374 S CB 0.856 64.021 63.200 -0.060 0.000 0.987 374 S HN 0.782 nan 8.310 nan 0.000 0.552 375 N N 0.753 119.428 118.700 -0.043 0.000 2.104 375 N HA -0.139 4.563 4.740 -0.063 0.000 0.190 375 N C 1.683 177.188 175.510 -0.007 0.000 1.024 375 N CA 1.487 54.514 53.050 -0.038 0.000 0.853 375 N CB -0.754 37.699 38.487 -0.057 0.000 1.008 375 N HN 0.755 nan 8.380 nan 0.000 0.424 376 Q N 0.005 119.796 119.800 -0.014 0.000 2.119 376 Q HA -0.002 4.300 4.340 -0.063 0.000 0.201 376 Q C 1.785 177.796 176.000 0.019 0.000 0.972 376 Q CA 1.003 56.796 55.803 -0.016 0.000 0.847 376 Q CB -0.504 28.207 28.738 -0.045 0.000 0.903 376 Q HN 0.370 nan 8.270 nan 0.000 0.433 377 F N -0.234 119.674 119.950 -0.071 0.000 2.102 377 F HA -0.124 4.358 4.527 -0.075 0.000 0.298 377 F C 1.559 177.330 175.800 -0.048 0.000 1.105 377 F CA 1.295 59.263 58.000 -0.052 0.000 1.239 377 F CB -0.111 38.863 39.000 -0.044 0.000 0.991 377 F HN 0.088 nan 8.300 nan 0.000 0.474 378 L N -0.296 121.046 121.223 0.199 0.000 2.083 378 L HA -0.227 4.075 4.340 -0.063 0.000 0.209 378 L C 2.392 179.253 176.870 -0.016 0.000 1.083 378 L CA 1.239 56.130 54.840 0.085 0.000 0.752 378 L CB -0.638 41.449 42.059 0.045 0.000 0.899 378 L HN 0.189 nan 8.230 nan 0.000 0.433 379 I N -0.095 120.459 120.570 -0.028 0.000 2.202 379 I HA -0.265 3.867 4.170 -0.063 0.000 0.242 379 I C 2.057 178.125 176.117 -0.082 0.000 1.091 379 I CA 1.133 62.405 61.300 -0.046 0.000 1.368 379 I CB -0.354 37.623 38.000 -0.038 0.000 1.058 379 I HN 0.301 nan 8.210 nan 0.000 0.410 380 N N 0.256 118.883 118.700 -0.122 0.000 2.381 380 N HA -0.117 4.585 4.740 -0.063 0.000 0.182 380 N C 1.656 177.045 175.510 -0.202 0.000 1.025 380 N CA 1.725 54.677 53.050 -0.163 0.000 0.888 380 N CB -0.475 37.891 38.487 -0.201 0.000 0.965 380 N HN 0.467 nan 8.380 nan 0.000 0.438 381 T N -2.502 111.912 114.554 -0.235 0.000 3.107 381 T HA 0.102 4.414 4.350 -0.063 0.000 0.249 381 T C 0.176 174.811 174.700 -0.109 0.000 1.096 381 T CA -0.402 61.575 62.100 -0.205 0.000 1.012 381 T CB -0.091 68.630 68.868 -0.246 0.000 0.977 381 T HN -0.026 nan 8.240 nan 0.000 0.527 382 N N 2.220 120.867 118.700 -0.088 0.000 2.714 382 N HA -0.150 4.552 4.740 -0.063 0.000 0.253 382 N C -0.017 175.464 175.510 -0.049 0.000 1.024 382 N CA 1.015 54.028 53.050 -0.061 0.000 0.726 382 N CB -1.956 36.498 38.487 -0.055 0.000 0.908 382 N HN 0.909 nan 8.380 nan 0.000 0.542 383 S N -1.659 114.015 115.700 -0.043 0.000 2.585 383 S HA 0.178 4.610 4.470 -0.063 0.000 0.273 383 S C 1.330 175.902 174.600 -0.047 0.000 1.339 383 S CA -0.365 57.815 58.200 -0.033 0.000 1.028 383 S CB 2.214 65.405 63.200 -0.015 0.000 0.906 383 S HN 0.361 nan 8.310 nan 0.000 0.528 384 E N 1.084 121.252 120.200 -0.053 0.000 2.097 384 E HA -0.178 4.134 4.350 -0.063 0.000 0.196 384 E C 1.679 178.217 176.600 -0.103 0.000 1.000 384 E CA 1.434 57.791 56.400 -0.073 0.000 0.804 384 E CB -0.280 29.379 29.700 -0.067 0.000 0.740 384 E HN 0.792 nan 8.360 nan 0.000 0.454 385 L N 0.092 121.256 121.223 -0.099 0.000 2.042 385 L HA -0.199 4.104 4.340 -0.063 0.000 0.210 385 L C 2.648 179.507 176.870 -0.018 0.000 1.076 385 L CA 1.163 55.953 54.840 -0.084 0.000 0.749 385 L CB -0.487 41.516 42.059 -0.094 0.000 0.893 385 L HN 0.228 nan 8.230 nan 0.000 0.432 386 A N -0.062 122.747 122.820 -0.018 0.000 1.930 386 A HA -0.101 4.181 4.320 -0.063 0.000 0.217 386 A C 2.211 179.783 177.584 -0.020 0.000 1.175 386 A CA 1.046 53.086 52.037 0.004 0.000 0.627 386 A CB -0.495 18.497 19.000 -0.013 0.000 0.815 386 A HN 0.358 nan 8.150 nan 0.000 0.443 387 L N -1.502 119.687 121.223 -0.056 0.000 2.093 387 L HA -0.152 4.150 4.340 -0.063 0.000 0.208 387 L C 2.774 179.575 176.870 -0.115 0.000 1.085 387 L CA 1.530 56.328 54.840 -0.070 0.000 0.755 387 L CB -0.585 41.432 42.059 -0.070 0.000 0.904 387 L HN 0.470 nan 8.230 nan 0.000 0.435 388 M N -0.665 118.810 119.600 -0.208 0.000 2.065 388 M HA -0.235 4.207 4.480 -0.063 0.000 0.259 388 M C 1.085 177.124 176.300 -0.435 0.000 1.069 388 M CA 2.064 57.114 55.300 -0.417 0.000 1.110 388 M CB 0.019 32.193 32.600 -0.711 0.000 1.328 388 M HN 0.124 nan 8.290 nan 0.000 0.405 389 Y N 0.287 120.574 120.300 -0.020 0.000 2.708 389 Y HA 0.273 4.766 4.550 -0.096 0.000 0.287 389 Y C 0.221 176.111 175.900 -0.018 0.000 1.145 389 Y CA -0.881 57.211 58.100 -0.015 0.000 1.249 389 Y CB -0.674 37.774 38.460 -0.019 0.000 1.152 389 Y HN 0.312 nan 8.280 nan 0.000 0.532 390 N N 1.254 119.994 118.700 0.067 0.000 2.714 390 N HA -0.254 4.448 4.740 -0.063 0.000 0.252 390 N C -0.515 175.019 175.510 0.041 0.000 1.014 390 N CA 1.435 54.508 53.050 0.039 0.000 0.735 390 N CB -1.026 37.483 38.487 0.037 0.000 0.924 390 N HN 0.521 nan 8.380 nan 0.000 0.540 391 D N -2.542 117.883 120.400 0.042 0.000 3.067 391 D HA -0.164 4.438 4.640 -0.063 0.000 0.216 391 D C -0.707 175.607 176.300 0.022 0.000 1.162 391 D CA 1.619 55.633 54.000 0.023 0.000 0.960 391 D CB -1.359 39.441 40.800 0.001 0.000 1.129 391 D HN 0.515 nan 8.370 nan 0.000 0.408 392 S N -0.287 115.440 115.700 0.044 0.000 2.498 392 S HA 0.427 4.859 4.470 -0.063 0.000 0.324 392 S C 0.339 174.933 174.600 -0.008 0.000 1.071 392 S CA -0.409 57.803 58.200 0.020 0.000 1.113 392 S CB 1.952 65.170 63.200 0.031 0.000 0.976 392 S HN 0.164 nan 8.310 nan 0.000 0.462 393 S N 1.405 117.083 115.700 -0.037 0.000 3.550 393 S HA -0.137 4.295 4.470 -0.063 0.000 0.372 393 S C 1.353 175.862 174.600 -0.151 0.000 0.966 393 S CA 0.389 58.541 58.200 -0.078 0.000 1.229 393 S CB -1.702 61.452 63.200 -0.077 0.000 0.917 393 S HN 0.626 nan 8.310 nan 0.000 0.496 394 V N 0.828 120.684 119.914 -0.096 0.000 2.220 394 V HA -0.251 3.831 4.120 -0.063 0.000 0.246 394 V C 2.299 178.269 176.094 -0.208 0.000 1.049 394 V CA 2.442 64.698 62.300 -0.072 0.000 1.003 394 V CB -0.533 31.289 31.823 -0.002 0.000 0.634 394 V HN 0.683 nan 8.190 nan 0.000 0.444 395 L N -0.501 120.584 121.223 -0.230 0.000 2.042 395 L HA -0.216 4.087 4.340 -0.063 0.000 0.210 395 L C 2.652 179.129 176.870 -0.654 0.000 1.076 395 L CA 1.581 56.168 54.840 -0.421 0.000 0.749 395 L CB -0.524 41.322 42.059 -0.354 0.000 0.893 395 L HN 0.362 nan 8.230 nan 0.000 0.432 396 E N -0.201 119.804 120.200 -0.325 0.000 2.072 396 E HA -0.153 4.159 4.350 -0.063 0.000 0.191 396 E C 1.981 178.431 176.600 -0.251 0.000 0.985 396 E CA 0.785 57.093 56.400 -0.153 0.000 0.801 396 E CB -0.199 29.490 29.700 -0.019 0.000 0.750 396 E HN 0.351 nan 8.360 nan 0.000 0.452 397 N N 0.088 118.539 118.700 -0.416 0.000 2.149 397 N HA -0.197 4.505 4.740 -0.063 0.000 0.188 397 N C 1.763 176.997 175.510 -0.460 0.000 1.019 397 N CA 1.290 53.977 53.050 -0.604 0.000 0.857 397 N CB -0.338 37.293 38.487 -1.427 0.000 0.997 397 N HN 0.276 nan 8.380 nan 0.000 0.426 398 H N 0.616 119.374 119.070 -0.521 0.000 2.389 398 H HA -0.021 4.574 4.556 0.065 0.000 0.299 398 H C 1.727 176.933 175.328 -0.203 0.000 1.081 398 H CA 1.566 57.468 56.048 -0.243 0.000 1.345 398 H CB -0.018 29.611 29.762 -0.222 0.000 1.393 398 H HN 0.298 nan 8.280 nan 0.000 0.520 399 H N -0.128 118.813 119.070 -0.214 0.000 2.357 399 H HA -0.079 4.440 4.556 -0.062 0.000 0.301 399 H C 2.557 177.704 175.328 -0.301 0.000 1.082 399 H CA 1.330 57.212 56.048 -0.277 0.000 1.342 399 H CB -0.443 29.211 29.762 -0.181 0.000 1.389 399 H HN 0.352 nan 8.280 nan 0.000 0.511 400 L N 0.190 121.318 121.223 -0.157 0.000 2.017 400 L HA -0.166 4.137 4.340 -0.063 0.000 0.208 400 L C 2.887 179.617 176.870 -0.234 0.000 1.073 400 L CA 1.026 55.685 54.840 -0.301 0.000 0.745 400 L CB -0.573 41.403 42.059 -0.139 0.000 0.894 400 L HN 0.224 nan 8.230 nan 0.000 0.432 401 A N -0.164 122.618 122.820 -0.063 0.000 1.859 401 A HA -0.204 4.078 4.320 -0.063 0.000 0.217 401 A C 2.329 179.907 177.584 -0.008 0.000 1.198 401 A CA 2.266 54.339 52.037 0.060 0.000 0.629 401 A CB -1.067 17.999 19.000 0.110 0.000 0.830 401 A HN 0.177 nan 8.150 nan 0.000 0.446 402 V N -0.060 119.740 119.914 -0.190 0.000 2.255 402 V HA -0.203 3.879 4.120 -0.063 0.000 0.247 402 V C 2.864 178.899 176.094 -0.100 0.000 1.051 402 V CA 2.167 64.353 62.300 -0.191 0.000 1.018 402 V CB -1.590 30.034 31.823 -0.331 0.000 0.641 402 V HN 0.661 nan 8.190 nan 0.000 0.445 403 G N -0.765 107.955 108.800 -0.135 0.000 2.440 403 G HA2 -0.255 3.667 3.960 -0.063 0.000 0.218 403 G HA3 -0.255 3.667 3.960 -0.063 0.000 0.218 403 G C 1.423 176.467 174.900 0.240 0.000 1.154 403 G CA 1.001 46.076 45.100 -0.041 0.000 0.767 403 G HN 0.424 nan 8.290 nan 0.000 0.552 404 F N 0.837 120.919 119.950 0.220 0.000 2.128 404 F HA 0.146 4.637 4.527 -0.060 0.000 0.295 404 F C 2.542 178.445 175.800 0.171 0.000 1.100 404 F CA 1.141 59.281 58.000 0.233 0.000 1.260 404 F CB -0.660 38.433 39.000 0.155 0.000 1.009 404 F HN 0.041 nan 8.300 nan 0.000 0.476 405 K N 0.585 121.164 120.400 0.299 0.000 2.147 405 K HA -0.085 4.197 4.320 -0.063 0.000 0.205 405 K C 1.934 178.621 176.600 0.145 0.000 1.049 405 K CA 0.879 57.271 56.287 0.175 0.000 0.936 405 K CB -0.472 32.090 32.500 0.104 0.000 0.722 405 K HN 0.213 nan 8.250 nan 0.000 0.446 406 L N 0.488 121.795 121.223 0.141 0.000 2.353 406 L HA -0.133 4.169 4.340 -0.063 0.000 0.220 406 L C 1.779 178.840 176.870 0.318 0.000 1.133 406 L CA 0.550 55.467 54.840 0.128 0.000 0.798 406 L CB -0.341 41.707 42.059 -0.020 0.000 0.922 406 L HN 0.209 nan 8.230 nan 0.000 0.445 407 L N -0.700 120.746 121.223 0.372 0.000 2.265 407 L HA -0.220 4.082 4.340 -0.063 0.000 0.215 407 L C 2.003 178.956 176.870 0.138 0.000 1.117 407 L CA 1.128 56.103 54.840 0.225 0.000 0.782 407 L CB -0.325 41.828 42.059 0.157 0.000 0.914 407 L HN 0.382 nan 8.230 nan 0.000 0.441 408 Q N -0.592 119.285 119.800 0.129 0.000 2.320 408 Q HA 0.081 4.383 4.340 -0.063 0.000 0.201 408 Q C 0.151 176.195 176.000 0.073 0.000 0.910 408 Q CA -0.081 55.772 55.803 0.084 0.000 0.946 408 Q CB 0.399 29.181 28.738 0.073 0.000 1.062 408 Q HN 0.494 nan 8.270 nan 0.000 0.503 409 E N 1.118 121.371 120.200 0.088 0.000 2.376 409 E HA 0.034 4.346 4.350 -0.063 0.000 0.254 409 E C -0.231 176.406 176.600 0.063 0.000 1.213 409 E CA -0.436 56.006 56.400 0.070 0.000 0.945 409 E CB 0.540 30.282 29.700 0.069 0.000 1.057 409 E HN -0.038 nan 8.360 nan 0.000 0.479 410 E N 1.666 121.896 120.200 0.049 0.000 2.498 410 E HA -0.153 4.159 4.350 -0.063 0.000 0.252 410 E C -0.360 176.264 176.600 0.039 0.000 1.025 410 E CA 0.300 56.723 56.400 0.039 0.000 0.938 410 E CB -0.357 29.362 29.700 0.031 0.000 0.947 410 E HN 0.525 nan 8.360 nan 0.000 0.478 411 N N 2.878 121.597 118.700 0.033 0.000 2.740 411 N HA -0.228 4.475 4.740 -0.063 0.000 0.248 411 N C -0.689 174.844 175.510 0.039 0.000 1.062 411 N CA 1.081 54.146 53.050 0.026 0.000 0.704 411 N CB -1.453 37.045 38.487 0.018 0.000 0.968 411 N HN 0.497 nan 8.380 nan 0.000 0.547 412 C N -1.282 118.053 119.300 0.058 0.000 3.403 412 C HA 0.249 4.671 4.460 -0.063 0.000 0.317 412 C C 0.667 175.664 174.990 0.012 0.000 1.346 412 C CA -0.470 58.618 59.018 0.117 0.000 1.743 412 C CB -0.371 27.499 27.740 0.218 0.000 2.308 412 C HN 0.549 nan 8.230 nan 0.000 0.675 413 D N 2.263 122.644 120.400 -0.033 0.000 2.455 413 D HA 0.095 4.697 4.640 -0.063 0.000 0.234 413 D C 1.249 177.422 176.300 -0.211 0.000 1.224 413 D CA -0.086 53.848 54.000 -0.110 0.000 0.999 413 D CB -0.083 40.701 40.800 -0.027 0.000 1.072 413 D HN 0.613 nan 8.370 nan 0.000 0.514 414 I N -0.840 119.446 120.570 -0.473 0.000 3.001 414 I HA -0.000 4.132 4.170 -0.063 0.000 0.268 414 I C 0.431 176.225 176.117 -0.538 0.000 1.267 414 I CA 0.569 61.544 61.300 -0.540 0.000 1.472 414 I CB -0.299 37.256 38.000 -0.741 0.000 1.089 414 I HN 0.007 nan 8.210 nan 0.000 0.468 415 F N 2.208 122.064 119.950 -0.157 0.000 2.750 415 F HA 0.233 4.720 4.527 -0.067 0.000 0.297 415 F C 2.146 177.898 175.800 -0.079 0.000 1.138 415 F CA -0.707 57.204 58.000 -0.149 0.000 1.346 415 F CB -0.613 38.243 39.000 -0.239 0.000 0.965 415 F HN 0.207 nan 8.300 nan 0.000 0.514 416 Q N -0.324 119.508 119.800 0.053 0.000 2.167 416 Q HA -0.134 4.168 4.340 -0.063 0.000 0.202 416 Q C 0.730 176.767 176.000 0.062 0.000 0.970 416 Q CA 1.499 57.329 55.803 0.045 0.000 0.855 416 Q CB -0.284 28.465 28.738 0.017 0.000 0.911 416 Q HN 0.215 nan 8.270 nan 0.000 0.438 417 N N 0.207 118.958 118.700 0.085 0.000 2.322 417 N HA 0.156 4.858 4.740 -0.063 0.000 0.194 417 N C -0.499 175.086 175.510 0.125 0.000 1.126 417 N CA 0.028 53.135 53.050 0.094 0.000 0.845 417 N CB 0.281 38.826 38.487 0.097 0.000 0.976 417 N HN 0.130 nan 8.380 nan 0.000 0.475 418 L N 0.930 122.235 121.223 0.138 0.000 2.436 418 L HA 0.126 4.428 4.340 -0.063 0.000 0.265 418 L C 1.421 178.334 176.870 0.072 0.000 1.168 418 L CA -0.011 54.910 54.840 0.135 0.000 0.815 418 L CB 0.351 42.459 42.059 0.082 0.000 1.109 418 L HN 0.091 nan 8.230 nan 0.000 0.462 419 T N -1.502 113.090 114.554 0.064 0.000 2.828 419 T HA 0.153 4.465 4.350 -0.063 0.000 0.290 419 T C 1.138 175.839 174.700 0.001 0.000 1.019 419 T CA -0.428 61.690 62.100 0.030 0.000 1.031 419 T CB 0.561 69.447 68.868 0.030 0.000 1.001 419 T HN 0.643 nan 8.240 nan 0.000 0.531 420 K N 0.926 121.321 120.400 -0.009 0.000 2.034 420 K HA -0.237 4.045 4.320 -0.063 0.000 0.214 420 K C 2.123 178.698 176.600 -0.041 0.000 1.051 420 K CA 1.841 58.111 56.287 -0.028 0.000 0.931 420 K CB -0.230 32.257 32.500 -0.023 0.000 0.715 420 K HN 0.625 nan 8.250 nan 0.000 0.446 421 K N 0.331 120.714 120.400 -0.029 0.000 2.148 421 K HA -0.131 4.151 4.320 -0.063 0.000 0.204 421 K C 2.332 178.907 176.600 -0.043 0.000 1.050 421 K CA 1.617 57.883 56.287 -0.035 0.000 0.942 421 K CB 0.009 32.497 32.500 -0.019 0.000 0.724 421 K HN 0.282 nan 8.250 nan 0.000 0.446 422 Q N 0.145 119.929 119.800 -0.028 0.000 2.084 422 Q HA -0.110 4.193 4.340 -0.063 0.000 0.202 422 Q C 2.091 178.012 176.000 -0.131 0.000 0.978 422 Q CA 1.331 57.110 55.803 -0.040 0.000 0.844 422 Q CB -0.003 28.749 28.738 0.024 0.000 0.898 422 Q HN 0.238 nan 8.270 nan 0.000 0.426 423 R N 0.493 120.907 120.500 -0.143 0.000 2.073 423 R HA -0.158 4.144 4.340 -0.063 0.000 0.234 423 R C 2.325 178.498 176.300 -0.212 0.000 1.134 423 R CA 1.438 57.405 56.100 -0.222 0.000 0.952 423 R CB -0.248 29.952 30.300 -0.165 0.000 0.850 423 R HN 0.373 nan 8.270 nan 0.000 0.433 424 Q N 0.062 119.773 119.800 -0.148 0.000 2.045 424 Q HA -0.208 4.094 4.340 -0.063 0.000 0.206 424 Q C 2.308 178.229 176.000 -0.132 0.000 0.991 424 Q CA 2.055 57.779 55.803 -0.133 0.000 0.851 424 Q CB -0.253 28.425 28.738 -0.100 0.000 0.911 424 Q HN 0.222 nan 8.270 nan 0.000 0.418 425 S N 0.400 116.031 115.700 -0.115 0.000 2.356 425 S HA -0.160 4.272 4.470 -0.063 0.000 0.223 425 S C 1.882 176.430 174.600 -0.087 0.000 1.032 425 S CA 1.067 59.213 58.200 -0.091 0.000 1.005 425 S CB -0.239 62.928 63.200 -0.055 0.000 0.867 425 S HN 0.310 nan 8.310 nan 0.000 0.449 426 L N 1.988 123.116 121.223 -0.159 0.000 2.046 426 L HA 0.047 4.349 4.340 -0.063 0.000 0.208 426 L C 2.540 179.324 176.870 -0.143 0.000 1.077 426 L CA 1.888 56.601 54.840 -0.211 0.000 0.747 426 L CB -0.722 41.059 42.059 -0.464 0.000 0.896 426 L HN 0.288 nan 8.230 nan 0.000 0.432 427 R N -0.395 119.995 120.500 -0.184 0.000 2.073 427 R HA -0.241 4.061 4.340 -0.063 0.000 0.234 427 R C 2.440 178.749 176.300 0.016 0.000 1.134 427 R CA 2.000 58.016 56.100 -0.140 0.000 0.952 427 R CB -0.213 29.911 30.300 -0.294 0.000 0.850 427 R HN 0.365 nan 8.270 nan 0.000 0.433 428 K N 0.040 120.431 120.400 -0.015 0.000 2.097 428 K HA -0.118 4.164 4.320 -0.063 0.000 0.206 428 K C 2.105 178.784 176.600 0.130 0.000 1.049 428 K CA 1.596 57.905 56.287 0.036 0.000 0.933 428 K CB -0.008 32.465 32.500 -0.045 0.000 0.717 428 K HN 0.160 nan 8.250 nan 0.000 0.442 429 M N 0.076 119.757 119.600 0.135 0.000 2.099 429 M HA -0.152 4.290 4.480 -0.063 0.000 0.262 429 M C 2.110 178.495 176.300 0.141 0.000 1.067 429 M CA 1.296 56.701 55.300 0.175 0.000 1.124 429 M CB -0.061 32.617 32.600 0.130 0.000 1.353 429 M HN 0.014 nan 8.290 nan 0.000 0.410 430 V N 0.703 120.717 119.914 0.166 0.000 2.407 430 V HA -0.256 3.826 4.120 -0.063 0.000 0.248 430 V C 2.182 178.397 176.094 0.202 0.000 1.055 430 V CA 1.593 64.025 62.300 0.219 0.000 1.049 430 V CB -0.541 31.506 31.823 0.374 0.000 0.662 430 V HN 0.409 nan 8.190 nan 0.000 0.455 431 I N 0.108 120.826 120.570 0.247 0.000 2.127 431 I HA -0.254 3.878 4.170 -0.063 0.000 0.241 431 I C 2.334 178.524 176.117 0.121 0.000 1.075 431 I CA 1.790 63.206 61.300 0.194 0.000 1.334 431 I CB -0.544 37.576 38.000 0.199 0.000 1.040 431 I HN 0.301 nan 8.210 nan 0.000 0.405 432 D N 0.866 121.340 120.400 0.123 0.000 2.149 432 D HA -0.166 4.436 4.640 -0.063 0.000 0.198 432 D C 2.211 178.545 176.300 0.058 0.000 0.990 432 D CA 1.427 55.484 54.000 0.095 0.000 0.839 432 D CB -0.209 40.667 40.800 0.127 0.000 0.948 432 D HN 0.364 nan 8.370 nan 0.000 0.460 433 I N 0.140 120.745 120.570 0.058 0.000 2.163 433 I HA -0.205 3.927 4.170 -0.063 0.000 0.240 433 I C 2.416 178.559 176.117 0.042 0.000 1.081 433 I CA 0.578 61.897 61.300 0.031 0.000 1.353 433 I CB -0.120 37.895 38.000 0.026 0.000 1.054 433 I HN -0.118 nan 8.210 nan 0.000 0.407 434 V N 1.051 121.001 119.914 0.061 0.000 2.358 434 V HA -0.249 3.833 4.120 -0.063 0.000 0.246 434 V C 2.362 178.501 176.094 0.074 0.000 1.047 434 V CA 1.557 63.902 62.300 0.076 0.000 1.035 434 V CB -0.468 31.387 31.823 0.054 0.000 0.658 434 V HN 0.364 nan 8.190 nan 0.000 0.452 435 L N 0.259 121.511 121.223 0.048 0.000 2.191 435 L HA -0.132 4.170 4.340 -0.063 0.000 0.212 435 L C 2.504 179.390 176.870 0.026 0.000 1.103 435 L CA 1.365 56.222 54.840 0.029 0.000 0.769 435 L CB -0.644 41.427 42.059 0.020 0.000 0.908 435 L HN 0.368 nan 8.230 nan 0.000 0.438 436 A N -0.430 122.402 122.820 0.020 0.000 2.209 436 A HA -0.104 4.178 4.320 -0.063 0.000 0.212 436 A C 2.176 179.751 177.584 -0.016 0.000 1.158 436 A CA 1.427 53.455 52.037 -0.015 0.000 0.742 436 A CB -0.698 18.285 19.000 -0.030 0.000 0.790 436 A HN 0.501 nan 8.150 nan 0.000 0.472 437 T N -2.622 111.972 114.554 0.067 0.000 3.129 437 T HA 0.016 4.328 4.350 -0.063 0.000 0.251 437 T C 0.502 175.306 174.700 0.173 0.000 1.117 437 T CA 0.253 62.450 62.100 0.162 0.000 1.034 437 T CB -0.389 68.612 68.868 0.222 0.000 0.968 437 T HN 0.322 nan 8.240 nan 0.000 0.526 438 D N 1.875 122.333 120.400 0.096 0.000 2.426 438 D HA -0.024 4.578 4.640 -0.063 0.000 0.261 438 D C 1.234 177.585 176.300 0.085 0.000 1.245 438 D CA -0.115 53.929 54.000 0.073 0.000 0.917 438 D CB 0.672 41.487 40.800 0.025 0.000 1.123 438 D HN 0.069 nan 8.370 nan 0.000 0.508 439 M N 2.703 122.371 119.600 0.113 0.000 2.267 439 M HA -0.170 4.272 4.480 -0.063 0.000 0.263 439 M C 2.030 178.407 176.300 0.130 0.000 1.063 439 M CA 0.879 56.279 55.300 0.167 0.000 1.090 439 M CB -1.262 31.341 32.600 0.006 0.000 1.392 439 M HN 0.454 nan 8.290 nan 0.000 0.422 440 S N -0.508 115.212 115.700 0.033 0.000 2.522 440 S HA -0.024 4.409 4.470 -0.063 0.000 0.227 440 S C 1.537 176.184 174.600 0.078 0.000 0.986 440 S CA 0.426 58.649 58.200 0.038 0.000 0.929 440 S CB -0.278 62.911 63.200 -0.018 0.000 0.769 440 S HN 0.486 nan 8.310 nan 0.000 0.529 441 K N 0.150 120.589 120.400 0.064 0.000 2.417 441 K HA 0.134 4.416 4.320 -0.063 0.000 0.196 441 K C 1.431 178.042 176.600 0.018 0.000 1.023 441 K CA 0.222 56.525 56.287 0.026 0.000 1.122 441 K CB -0.114 32.376 32.500 -0.017 0.000 0.850 441 K HN 0.560 nan 8.250 nan 0.000 0.521 442 H N 1.253 120.330 119.070 0.012 0.000 2.319 442 H HA -0.107 4.411 4.556 -0.064 0.000 0.299 442 H C 1.869 177.227 175.328 0.051 0.000 1.092 442 H CA 1.861 57.926 56.048 0.028 0.000 1.302 442 H CB 0.228 30.176 29.762 0.310 0.000 1.373 442 H HN -0.008 nan 8.280 nan 0.000 0.497 443 M N 0.422 120.042 119.600 0.032 0.000 2.132 443 M HA -0.149 4.293 4.480 -0.063 0.000 0.263 443 M C 1.845 178.103 176.300 -0.070 0.000 1.065 443 M CA 1.061 56.342 55.300 -0.033 0.000 1.122 443 M CB -0.814 31.841 32.600 0.093 0.000 1.365 443 M HN 0.438 nan 8.290 nan 0.000 0.411 444 N N 0.621 119.297 118.700 -0.040 0.000 2.104 444 N HA -0.142 4.560 4.740 -0.063 0.000 0.190 444 N C 1.813 177.280 175.510 -0.071 0.000 1.024 444 N CA 1.169 54.195 53.050 -0.040 0.000 0.853 444 N CB -0.440 38.033 38.487 -0.023 0.000 1.008 444 N HN 0.197 nan 8.380 nan 0.000 0.424 445 L N 0.907 122.060 121.223 -0.117 0.000 2.046 445 L HA -0.094 4.208 4.340 -0.063 0.000 0.208 445 L C 2.188 178.987 176.870 -0.118 0.000 1.077 445 L CA 1.009 55.772 54.840 -0.129 0.000 0.747 445 L CB -0.779 41.153 42.059 -0.211 0.000 0.896 445 L HN 0.140 nan 8.230 nan 0.000 0.432 446 L N -0.849 120.261 121.223 -0.189 0.000 2.072 446 L HA -0.017 4.285 4.340 -0.063 0.000 0.205 446 L C 2.491 179.316 176.870 -0.075 0.000 1.079 446 L CA 1.904 56.652 54.840 -0.153 0.000 0.752 446 L CB -1.059 40.847 42.059 -0.254 0.000 0.906 446 L HN 0.197 nan 8.230 nan 0.000 0.436 447 A N -0.644 122.137 122.820 -0.065 0.000 1.908 447 A HA -0.231 4.051 4.320 -0.063 0.000 0.218 447 A C 1.968 179.537 177.584 -0.025 0.000 1.181 447 A CA 2.009 54.027 52.037 -0.032 0.000 0.627 447 A CB -0.803 18.185 19.000 -0.021 0.000 0.818 447 A HN 0.526 nan 8.150 nan 0.000 0.445 448 D N -0.653 119.730 120.400 -0.028 0.000 2.144 448 D HA -0.088 4.514 4.640 -0.063 0.000 0.200 448 D C 1.809 178.102 176.300 -0.013 0.000 0.978 448 D CA 1.022 55.011 54.000 -0.018 0.000 0.833 448 D CB -0.367 40.421 40.800 -0.019 0.000 0.961 448 D HN 0.353 nan 8.370 nan 0.000 0.470 449 L N 1.115 122.333 121.223 -0.009 0.000 2.093 449 L HA -0.101 4.201 4.340 -0.063 0.000 0.208 449 L C 1.921 178.784 176.870 -0.012 0.000 1.085 449 L CA 1.674 56.519 54.840 0.008 0.000 0.755 449 L CB -0.179 41.903 42.059 0.039 0.000 0.904 449 L HN -0.159 nan 8.230 nan 0.000 0.435 450 K N -1.364 119.026 120.400 -0.016 0.000 2.057 450 K HA -0.127 4.155 4.320 -0.063 0.000 0.207 450 K C 1.884 178.470 176.600 -0.023 0.000 1.049 450 K CA 1.843 58.118 56.287 -0.020 0.000 0.931 450 K CB -0.306 32.184 32.500 -0.015 0.000 0.714 450 K HN 0.368 nan 8.250 nan 0.000 0.440 451 T N 1.268 115.810 114.554 -0.019 0.000 2.821 451 T HA -0.144 4.168 4.350 -0.063 0.000 0.267 451 T C 1.756 176.442 174.700 -0.024 0.000 1.046 451 T CA 1.185 63.273 62.100 -0.019 0.000 1.139 451 T CB -0.090 68.769 68.868 -0.014 0.000 0.871 451 T HN 0.125 nan 8.240 nan 0.000 0.454 452 M N 0.653 120.238 119.600 -0.026 0.000 2.159 452 M HA -0.038 4.404 4.480 -0.063 0.000 0.263 452 M C 2.096 178.366 176.300 -0.051 0.000 1.063 452 M CA 1.162 56.441 55.300 -0.035 0.000 1.110 452 M CB -0.259 32.323 32.600 -0.031 0.000 1.374 452 M HN 0.043 nan 8.290 nan 0.000 0.411 453 V N -0.193 119.687 119.914 -0.055 0.000 2.379 453 V HA -0.238 3.844 4.120 -0.063 0.000 0.245 453 V C 2.011 178.071 176.094 -0.057 0.000 1.044 453 V CA 1.886 64.145 62.300 -0.069 0.000 1.036 453 V CB -0.728 31.052 31.823 -0.071 0.000 0.664 453 V HN 0.480 nan 8.190 nan 0.000 0.453 454 E N 0.344 120.518 120.200 -0.043 0.000 2.153 454 E HA -0.173 4.139 4.350 -0.063 0.000 0.194 454 E C 1.741 178.320 176.600 -0.035 0.000 0.988 454 E CA 1.738 58.116 56.400 -0.036 0.000 0.811 454 E CB -0.114 29.570 29.700 -0.027 0.000 0.746 454 E HN 0.764 nan 8.360 nan 0.000 0.466 455 T N -1.493 113.040 114.554 -0.035 0.000 3.215 455 T HA 0.171 4.483 4.350 -0.063 0.000 0.271 455 T C 0.192 174.868 174.700 -0.040 0.000 1.012 455 T CA -0.575 61.506 62.100 -0.033 0.000 0.899 455 T CB 0.116 68.968 68.868 -0.025 0.000 1.089 455 T HN -0.115 nan 8.240 nan 0.000 0.552 456 K N 1.924 122.295 120.400 -0.050 0.000 2.524 456 K HA 0.094 4.376 4.320 -0.063 0.000 0.279 456 K C -0.590 175.978 176.600 -0.054 0.000 0.993 456 K CA 0.430 56.681 56.287 -0.060 0.000 1.030 456 K CB 0.335 32.792 32.500 -0.073 0.000 0.891 456 K HN 0.330 nan 8.250 nan 0.000 0.488 457 K N 2.706 123.072 120.400 -0.057 0.000 2.464 457 K HA 0.375 4.657 4.320 -0.063 0.000 0.253 457 K C -1.208 175.355 176.600 -0.061 0.000 0.933 457 K CA -1.021 55.235 56.287 -0.051 0.000 0.801 457 K CB 2.184 34.659 32.500 -0.042 0.000 1.271 457 K HN 0.454 nan 8.250 nan 0.000 0.430 458 V N -1.848 118.033 119.914 -0.056 0.000 3.001 458 V HA 0.633 4.715 4.120 -0.063 0.000 0.314 458 V C 0.181 176.244 176.094 -0.052 0.000 1.099 458 V CA -0.839 61.424 62.300 -0.061 0.000 0.989 458 V CB 1.459 33.246 31.823 -0.059 0.000 1.040 458 V HN 0.941 nan 8.190 nan 0.000 0.434 459 T N -1.041 113.480 114.554 -0.056 0.000 2.771 459 T HA 0.279 4.591 4.350 -0.063 0.000 0.290 459 T C 1.398 176.073 174.700 -0.041 0.000 1.005 459 T CA 0.556 62.628 62.100 -0.047 0.000 0.944 459 T CB 1.039 69.876 68.868 -0.052 0.000 1.147 459 T HN 1.219 nan 8.240 nan 0.000 0.534 460 S N 0.137 115.816 115.700 -0.035 0.000 2.382 460 S HA -0.140 4.292 4.470 -0.063 0.000 0.228 460 S C 2.152 176.733 174.600 -0.032 0.000 1.027 460 S CA 1.672 59.854 58.200 -0.030 0.000 0.991 460 S CB -1.252 61.932 63.200 -0.026 0.000 0.823 460 S HN 0.886 nan 8.310 nan 0.000 0.469 461 S N -0.277 115.402 115.700 -0.036 0.000 2.474 461 S HA 0.272 4.704 4.470 -0.063 0.000 0.235 461 S C 1.693 176.268 174.600 -0.042 0.000 0.997 461 S CA 1.056 59.234 58.200 -0.036 0.000 0.949 461 S CB -0.568 62.609 63.200 -0.038 0.000 0.766 461 S HN 1.338 nan 8.310 nan 0.000 0.517 462 G N 0.049 108.821 108.800 -0.046 0.000 2.195 462 G HA2 -0.222 3.700 3.960 -0.063 0.000 0.224 462 G HA3 -0.222 3.700 3.960 -0.063 0.000 0.224 462 G C 0.084 174.944 174.900 -0.066 0.000 0.990 462 G CA -0.141 44.928 45.100 -0.051 0.000 0.639 462 G HN 0.581 nan 8.290 nan 0.000 0.514 463 V N 1.773 121.644 119.914 -0.072 0.000 2.872 463 V HA 0.380 4.462 4.120 -0.063 0.000 0.307 463 V C 1.253 177.281 176.094 -0.109 0.000 1.072 463 V CA -0.070 62.173 62.300 -0.095 0.000 1.148 463 V CB 1.373 33.138 31.823 -0.096 0.000 0.954 463 V HN 0.491 nan 8.190 nan 0.000 0.490 464 L N 4.762 125.901 121.223 -0.140 0.000 2.455 464 L HA 0.248 4.550 4.340 -0.063 0.000 0.272 464 L C -0.314 176.467 176.870 -0.147 0.000 1.174 464 L CA 0.335 55.086 54.840 -0.148 0.000 0.869 464 L CB 0.632 42.580 42.059 -0.185 0.000 1.130 464 L HN 0.591 nan 8.230 nan 0.000 0.474 465 L N 6.743 127.899 121.223 -0.111 0.000 2.264 465 L HA 0.516 4.818 4.340 -0.063 0.000 0.289 465 L C -1.141 175.680 176.870 -0.081 0.000 1.044 465 L CA 0.061 54.847 54.840 -0.091 0.000 0.807 465 L CB 0.717 42.737 42.059 -0.065 0.000 1.192 465 L HN 0.527 nan 8.230 nan 0.000 0.425 466 L N 5.609 126.785 121.223 -0.077 0.000 2.427 466 L HA 0.400 4.702 4.340 -0.063 0.000 0.264 466 L C 0.312 177.172 176.870 -0.016 0.000 0.989 466 L CA -0.568 54.244 54.840 -0.046 0.000 0.865 466 L CB 1.433 43.462 42.059 -0.049 0.000 1.209 466 L HN 0.545 nan 8.230 nan 0.000 0.430 467 D N 1.409 121.807 120.400 -0.005 0.000 2.075 467 D HA -0.075 4.527 4.640 -0.063 0.000 0.196 467 D C 0.595 176.916 176.300 0.035 0.000 0.985 467 D CA 1.556 55.562 54.000 0.010 0.000 0.834 467 D CB 0.248 41.053 40.800 0.008 0.000 0.987 467 D HN 0.620 nan 8.370 nan 0.000 0.452 468 N N -0.929 117.799 118.700 0.046 0.000 2.471 468 N HA -0.045 4.658 4.740 -0.063 0.000 0.288 468 N C 0.701 176.281 175.510 0.117 0.000 1.220 468 N CA -0.646 52.455 53.050 0.084 0.000 0.893 468 N CB 0.988 39.520 38.487 0.076 0.000 1.256 468 N HN -0.058 nan 8.380 nan 0.000 0.534 469 Y N 0.956 121.277 120.300 0.034 0.000 2.081 469 Y HA -0.287 4.224 4.550 -0.065 0.000 0.280 469 Y C 2.742 178.669 175.900 0.046 0.000 1.163 469 Y CA 2.765 60.891 58.100 0.042 0.000 1.135 469 Y CB -0.727 37.751 38.460 0.030 0.000 0.970 469 Y HN 0.686 nan 8.280 nan 0.000 0.498 470 S N -0.070 115.660 115.700 0.050 0.000 2.389 470 S HA -0.290 4.142 4.470 -0.063 0.000 0.229 470 S C 1.863 176.404 174.600 -0.098 0.000 1.048 470 S CA 2.145 60.324 58.200 -0.035 0.000 1.117 470 S CB -0.724 62.502 63.200 0.043 0.000 1.020 470 S HN 0.670 nan 8.310 nan 0.000 0.430 471 D N 0.424 120.801 120.400 -0.039 0.000 2.144 471 D HA -0.070 4.532 4.640 -0.063 0.000 0.199 471 D C 2.298 178.589 176.300 -0.015 0.000 0.984 471 D CA 0.954 54.940 54.000 -0.023 0.000 0.834 471 D CB -0.295 40.501 40.800 -0.006 0.000 0.955 471 D HN 0.498 nan 8.370 nan 0.000 0.465 472 R N -0.020 120.461 120.500 -0.032 0.000 2.066 472 R HA -0.053 4.249 4.340 -0.063 0.000 0.232 472 R C 2.315 178.590 176.300 -0.043 0.000 1.131 472 R CA 0.524 56.663 56.100 0.065 0.000 0.955 472 R CB -0.294 30.060 30.300 0.091 0.000 0.851 472 R HN 0.113 nan 8.270 nan 0.000 0.432 473 I N 1.335 121.713 120.570 -0.320 0.000 2.394 473 I HA -0.210 3.922 4.170 -0.063 0.000 0.251 473 I C 2.264 178.285 176.117 -0.159 0.000 1.136 473 I CA 1.452 62.542 61.300 -0.348 0.000 1.425 473 I CB -0.225 37.367 38.000 -0.680 0.000 1.079 473 I HN 0.137 nan 8.210 nan 0.000 0.425 474 Q N -0.447 119.285 119.800 -0.113 0.000 2.096 474 Q HA -0.186 4.116 4.340 -0.063 0.000 0.204 474 Q C 2.234 178.252 176.000 0.030 0.000 0.982 474 Q CA 2.315 58.096 55.803 -0.036 0.000 0.850 474 Q CB -0.034 28.690 28.738 -0.024 0.000 0.901 474 Q HN 0.443 nan 8.270 nan 0.000 0.422 475 V N 0.696 120.659 119.914 0.082 0.000 2.427 475 V HA -0.259 3.823 4.120 -0.063 0.000 0.248 475 V C 2.178 178.387 176.094 0.191 0.000 1.051 475 V CA 1.379 63.808 62.300 0.214 0.000 1.048 475 V CB -0.434 31.563 31.823 0.289 0.000 0.666 475 V HN 0.386 nan 8.190 nan 0.000 0.456 476 L N -0.699 120.536 121.223 0.020 0.000 2.056 476 L HA -0.231 4.071 4.340 -0.063 0.000 0.207 476 L C 2.685 179.512 176.870 -0.072 0.000 1.078 476 L CA 1.645 56.420 54.840 -0.107 0.000 0.749 476 L CB -0.655 41.263 42.059 -0.234 0.000 0.901 476 L HN 0.351 nan 8.230 nan 0.000 0.433 477 Q N -0.082 119.687 119.800 -0.051 0.000 2.045 477 Q HA -0.222 4.080 4.340 -0.063 0.000 0.206 477 Q C 2.077 178.053 176.000 -0.040 0.000 0.991 477 Q CA 1.698 57.476 55.803 -0.041 0.000 0.851 477 Q CB -0.176 28.539 28.738 -0.039 0.000 0.911 477 Q HN 0.499 nan 8.270 nan 0.000 0.418 478 N N 0.198 118.886 118.700 -0.021 0.000 2.244 478 N HA -0.137 4.565 4.740 -0.063 0.000 0.183 478 N C 1.714 177.020 175.510 -0.341 0.000 1.016 478 N CA 0.917 53.933 53.050 -0.056 0.000 0.866 478 N CB -0.120 38.416 38.487 0.080 0.000 0.980 478 N HN 0.301 nan 8.380 nan 0.000 0.430 479 M N 0.737 120.115 119.600 -0.370 0.000 2.067 479 M HA -0.136 4.306 4.480 -0.063 0.000 0.260 479 M C 1.837 177.881 176.300 -0.427 0.000 1.069 479 M CA 1.456 56.365 55.300 -0.651 0.000 1.117 479 M CB 0.006 32.467 32.600 -0.233 0.000 1.334 479 M HN -0.150 nan 8.290 nan 0.000 0.407 480 V N -0.130 119.650 119.914 -0.224 0.000 2.427 480 V HA -0.275 3.807 4.120 -0.063 0.000 0.248 480 V C 2.358 178.362 176.094 -0.149 0.000 1.051 480 V CA 2.271 64.467 62.300 -0.174 0.000 1.048 480 V CB -1.272 30.477 31.823 -0.124 0.000 0.666 480 V HN 0.612 nan 8.190 nan 0.000 0.456 481 H N -0.141 118.810 119.070 -0.199 0.000 2.319 481 H HA -0.210 4.307 4.556 -0.065 0.000 0.299 481 H C 2.285 177.508 175.328 -0.176 0.000 1.092 481 H CA 2.348 58.321 56.048 -0.126 0.000 1.302 481 H CB -0.694 29.023 29.762 -0.076 0.000 1.373 481 H HN 0.407 nan 8.280 nan 0.000 0.497 482 C N 0.439 119.450 119.300 -0.480 0.000 2.413 482 C HA -0.086 4.336 4.460 -0.063 0.000 0.277 482 C C 3.112 177.959 174.990 -0.239 0.000 1.265 482 C CA 1.083 59.660 59.018 -0.736 0.000 1.752 482 C CB -1.441 25.406 27.740 -1.488 0.000 1.998 482 C HN 0.781 nan 8.230 nan 0.000 0.489 483 A N 0.005 122.715 122.820 -0.183 0.000 1.930 483 A HA -0.198 4.084 4.320 -0.063 0.000 0.217 483 A C 1.901 179.442 177.584 -0.072 0.000 1.175 483 A CA 2.105 54.129 52.037 -0.022 0.000 0.627 483 A CB -0.585 18.356 19.000 -0.097 0.000 0.815 483 A HN 0.539 nan 8.150 nan 0.000 0.443 484 D N -0.327 120.004 120.400 -0.115 0.000 2.178 484 D HA -0.034 4.569 4.640 -0.063 0.000 0.202 484 D C 0.903 177.268 176.300 0.107 0.000 0.974 484 D CA 0.793 54.789 54.000 -0.007 0.000 0.841 484 D CB -0.076 40.746 40.800 0.038 0.000 0.953 484 D HN 0.378 nan 8.370 nan 0.000 0.478 485 L N 0.634 121.872 121.223 0.025 0.000 3.084 485 L HA 0.215 4.517 4.340 -0.063 0.000 0.238 485 L C 1.151 178.166 176.870 0.241 0.000 1.327 485 L CA -0.104 54.806 54.840 0.115 0.000 1.094 485 L CB 0.344 42.370 42.059 -0.054 0.000 1.477 485 L HN -0.020 nan 8.230 nan 0.000 0.514 486 S N -3.051 112.759 115.700 0.183 0.000 2.523 486 S HA 0.022 4.454 4.470 -0.063 0.000 0.217 486 S C 1.139 175.698 174.600 -0.068 0.000 0.996 486 S CA -0.219 58.093 58.200 0.186 0.000 0.921 486 S CB -0.077 63.261 63.200 0.231 0.000 0.829 486 S HN 0.515 nan 8.310 nan 0.000 0.495 487 N N 3.096 121.750 118.700 -0.076 0.000 2.036 487 N HA -0.053 4.649 4.740 -0.063 0.000 0.195 487 N C -1.350 173.983 175.510 -0.295 0.000 1.037 487 N CA 1.649 54.664 53.050 -0.059 0.000 0.855 487 N CB -0.912 37.663 38.487 0.147 0.000 1.033 487 N HN 0.419 nan 8.380 nan 0.000 0.423 488 P HA -0.074 nan 4.420 nan 0.000 0.231 488 P C 0.785 177.679 177.300 -0.677 0.000 1.158 488 P CA 1.220 63.521 63.100 -1.331 0.000 0.763 488 P CB -0.119 31.160 31.700 -0.702 0.000 0.805 489 T N -5.021 109.277 114.554 -0.427 0.000 3.122 489 T HA 0.182 4.494 4.350 -0.063 0.000 0.250 489 T C 0.694 175.390 174.700 -0.005 0.000 1.067 489 T CA -0.221 61.692 62.100 -0.311 0.000 0.966 489 T CB -0.252 68.221 68.868 -0.658 0.000 1.002 489 T HN -0.161 nan 8.240 nan 0.000 0.542 490 K N 2.011 122.382 120.400 -0.048 0.000 2.123 490 K HA 0.481 4.763 4.320 -0.063 0.000 0.248 490 K C -2.950 173.695 176.600 0.074 0.000 0.969 490 K CA -2.760 53.536 56.287 0.015 0.000 0.882 490 K CB 0.963 33.443 32.500 -0.032 0.000 1.080 490 K HN -0.030 nan 8.250 nan 0.000 0.441 491 P HA -0.127 nan 4.420 nan 0.000 0.259 491 P C 0.994 178.337 177.300 0.071 0.000 1.163 491 P CA 0.061 63.202 63.100 0.069 0.000 0.760 491 P CB 0.302 32.044 31.700 0.069 0.000 0.762 492 L N 4.722 125.952 121.223 0.012 0.000 2.034 492 L HA -0.292 4.010 4.340 -0.063 0.000 0.217 492 L C 2.450 179.267 176.870 -0.087 0.000 1.077 492 L CA 2.126 56.929 54.840 -0.062 0.000 0.769 492 L CB -1.286 40.568 42.059 -0.341 0.000 0.890 492 L HN 0.529 nan 8.230 nan 0.000 0.435 493 Q N -0.818 118.920 119.800 -0.103 0.000 2.103 493 Q HA -0.297 4.005 4.340 -0.063 0.000 0.213 493 Q C 2.253 178.230 176.000 -0.038 0.000 1.008 493 Q CA 2.933 58.681 55.803 -0.092 0.000 0.879 493 Q CB -0.508 28.197 28.738 -0.054 0.000 0.946 493 Q HN 0.642 nan 8.270 nan 0.000 0.413 494 L N -0.528 120.743 121.223 0.079 0.000 2.072 494 L HA -0.154 4.148 4.340 -0.063 0.000 0.205 494 L C 2.632 179.682 176.870 0.300 0.000 1.079 494 L CA 1.174 56.120 54.840 0.177 0.000 0.752 494 L CB -0.642 41.579 42.059 0.271 0.000 0.906 494 L HN 0.330 nan 8.230 nan 0.000 0.436 495 Y N 1.237 121.658 120.300 0.202 0.000 2.128 495 Y HA -0.242 4.269 4.550 -0.064 0.000 0.284 495 Y C 2.704 178.755 175.900 0.251 0.000 1.154 495 Y CA 1.419 59.700 58.100 0.302 0.000 1.149 495 Y CB -0.360 38.233 38.460 0.221 0.000 0.976 495 Y HN 0.050 nan 8.280 nan 0.000 0.505 496 R N -0.044 120.478 120.500 0.037 0.000 2.091 496 R HA -0.208 4.094 4.340 -0.063 0.000 0.238 496 R C 2.243 178.498 176.300 -0.074 0.000 1.136 496 R CA 1.845 57.890 56.100 -0.091 0.000 0.959 496 R CB -0.554 29.635 30.300 -0.185 0.000 0.856 496 R HN 0.528 nan 8.270 nan 0.000 0.437 497 Q N -0.556 119.142 119.800 -0.170 0.000 2.096 497 Q HA -0.192 4.110 4.340 -0.063 0.000 0.204 497 Q C 1.948 177.843 176.000 -0.175 0.000 0.982 497 Q CA 1.722 57.310 55.803 -0.359 0.000 0.850 497 Q CB -0.170 28.059 28.738 -0.848 0.000 0.901 497 Q HN 0.466 nan 8.270 nan 0.000 0.422 498 W N 0.047 121.438 121.300 0.152 0.000 2.388 498 W HA -0.145 4.475 4.660 -0.066 0.000 0.294 498 W C 2.386 178.978 176.519 0.121 0.000 1.212 498 W CA 1.032 58.542 57.345 0.273 0.000 1.271 498 W CB -0.138 29.561 29.460 0.398 0.000 1.126 498 W HN 0.101 nan 8.180 nan 0.000 0.535 499 T N -0.207 114.488 114.554 0.236 0.000 2.777 499 T HA -0.191 4.121 4.350 -0.063 0.000 0.266 499 T C 0.960 175.607 174.700 -0.088 0.000 1.040 499 T CA 1.713 63.811 62.100 -0.003 0.000 1.141 499 T CB -0.497 68.316 68.868 -0.093 0.000 0.868 499 T HN -0.016 nan 8.240 nan 0.000 0.444 500 D N 0.707 121.078 120.400 -0.048 0.000 2.144 500 D HA -0.008 4.594 4.640 -0.063 0.000 0.199 500 D C 2.400 178.648 176.300 -0.087 0.000 0.984 500 D CA 0.853 54.806 54.000 -0.078 0.000 0.834 500 D CB -0.116 40.638 40.800 -0.077 0.000 0.955 500 D HN 0.274 nan 8.370 nan 0.000 0.465 501 R N -0.313 120.177 120.500 -0.016 0.000 2.062 501 R HA -0.006 4.296 4.340 -0.063 0.000 0.229 501 R C 2.187 178.466 176.300 -0.034 0.000 1.128 501 R CA 0.493 56.621 56.100 0.048 0.000 0.960 501 R CB -0.285 30.143 30.300 0.214 0.000 0.855 501 R HN 0.127 nan 8.270 nan 0.000 0.432 502 I N 0.469 120.937 120.570 -0.170 0.000 2.286 502 I HA -0.229 3.903 4.170 -0.063 0.000 0.248 502 I C 1.728 177.332 176.117 -0.855 0.000 1.115 502 I CA 1.496 62.383 61.300 -0.688 0.000 1.392 502 I CB 0.041 37.390 38.000 -1.084 0.000 1.065 502 I HN 0.132 nan 8.210 nan 0.000 0.418 503 M N -0.446 118.764 119.600 -0.649 0.000 2.200 503 M HA -0.135 4.307 4.480 -0.063 0.000 0.265 503 M C 2.175 178.064 176.300 -0.685 0.000 1.066 503 M CA 1.308 56.140 55.300 -0.779 0.000 1.127 503 M CB -1.390 30.816 32.600 -0.657 0.000 1.379 503 M HN 0.327 nan 8.290 nan 0.000 0.420 504 E N 0.278 120.297 120.200 -0.301 0.000 2.051 504 E HA -0.232 4.080 4.350 -0.063 0.000 0.192 504 E C 1.926 178.525 176.600 -0.003 0.000 0.991 504 E CA 1.287 57.647 56.400 -0.067 0.000 0.799 504 E CB 0.043 29.744 29.700 0.001 0.000 0.748 504 E HN 0.569 nan 8.360 nan 0.000 0.449 505 E N -0.602 119.583 120.200 -0.025 0.000 2.077 505 E HA -0.182 4.130 4.350 -0.063 0.000 0.193 505 E C 1.912 178.640 176.600 0.214 0.000 0.989 505 E CA 0.854 57.310 56.400 0.094 0.000 0.800 505 E CB -0.054 29.714 29.700 0.113 0.000 0.746 505 E HN 0.160 nan 8.360 nan 0.000 0.452 506 F N 0.021 119.890 119.950 -0.135 0.000 2.134 506 F HA -0.139 4.347 4.527 -0.067 0.000 0.299 506 F C 2.045 177.859 175.800 0.022 0.000 1.097 506 F CA 0.793 58.727 58.000 -0.110 0.000 1.264 506 F CB -0.892 37.960 39.000 -0.246 0.000 1.001 506 F HN 0.111 nan 8.300 nan 0.000 0.479 507 F N 0.362 120.413 119.950 0.168 0.000 2.269 507 F HA -0.121 4.368 4.527 -0.064 0.000 0.301 507 F C 2.688 178.508 175.800 0.032 0.000 1.082 507 F CA 1.217 59.254 58.000 0.061 0.000 1.360 507 F CB -1.723 37.286 39.000 0.016 0.000 1.041 507 F HN -0.027 nan 8.300 nan 0.000 0.512 508 R N 0.342 120.974 120.500 0.220 0.000 2.092 508 R HA -0.159 4.143 4.340 -0.063 0.000 0.231 508 R C 2.023 178.360 176.300 0.062 0.000 1.119 508 R CA 1.627 57.798 56.100 0.118 0.000 0.970 508 R CB -1.555 28.801 30.300 0.093 0.000 0.864 508 R HN 0.502 nan 8.270 nan 0.000 0.440 509 Q N -0.377 119.450 119.800 0.045 0.000 2.079 509 Q HA -0.042 4.260 4.340 -0.063 0.000 0.200 509 Q C 2.413 178.442 176.000 0.049 0.000 0.974 509 Q CA 1.692 57.460 55.803 -0.058 0.000 0.840 509 Q CB -0.572 28.099 28.738 -0.110 0.000 0.898 509 Q HN 0.534 nan 8.270 nan 0.000 0.430 510 G N 0.629 109.492 108.800 0.104 0.000 2.440 510 G HA2 -0.291 3.631 3.960 -0.063 0.000 0.218 510 G HA3 -0.291 3.631 3.960 -0.063 0.000 0.218 510 G C 0.938 175.891 174.900 0.088 0.000 1.154 510 G CA 1.116 46.284 45.100 0.113 0.000 0.767 510 G HN 0.395 nan 8.290 nan 0.000 0.552 511 D N 0.148 120.592 120.400 0.074 0.000 2.144 511 D HA -0.037 4.565 4.640 -0.063 0.000 0.199 511 D C 2.675 179.022 176.300 0.078 0.000 0.984 511 D CA 0.531 54.563 54.000 0.053 0.000 0.834 511 D CB -0.168 40.657 40.800 0.043 0.000 0.955 511 D HN 0.237 nan 8.370 nan 0.000 0.465 512 R N 0.481 121.038 120.500 0.094 0.000 2.090 512 R HA -0.037 4.265 4.340 -0.063 0.000 0.228 512 R C 2.121 178.553 176.300 0.220 0.000 1.110 512 R CA 0.736 56.923 56.100 0.146 0.000 0.973 512 R CB -0.120 30.252 30.300 0.119 0.000 0.869 512 R HN 0.340 nan 8.270 nan 0.000 0.440 513 E N 0.226 120.569 120.200 0.237 0.000 2.110 513 E HA -0.192 4.120 4.350 -0.063 0.000 0.193 513 E C 2.095 178.759 176.600 0.108 0.000 0.988 513 E CA 0.960 57.480 56.400 0.200 0.000 0.804 513 E CB -0.040 29.771 29.700 0.186 0.000 0.745 513 E HN 0.186 nan 8.360 nan 0.000 0.458 514 R N 1.232 121.787 120.500 0.093 0.000 2.066 514 R HA -0.162 4.141 4.340 -0.063 0.000 0.232 514 R C 1.974 178.310 176.300 0.060 0.000 1.131 514 R CA 1.545 57.686 56.100 0.069 0.000 0.955 514 R CB 0.019 30.360 30.300 0.068 0.000 0.851 514 R HN 0.113 nan 8.270 nan 0.000 0.432 515 E N 0.037 120.277 120.200 0.066 0.000 2.086 515 E HA -0.268 4.044 4.350 -0.063 0.000 0.205 515 E C 2.028 178.656 176.600 0.047 0.000 1.027 515 E CA 1.899 58.333 56.400 0.057 0.000 0.830 515 E CB -0.075 29.666 29.700 0.068 0.000 0.751 515 E HN 0.353 nan 8.360 nan 0.000 0.456 516 R N -0.930 119.602 120.500 0.053 0.000 2.299 516 R HA 0.047 4.349 4.340 -0.063 0.000 0.197 516 R C 1.186 177.492 176.300 0.011 0.000 0.971 516 R CA 0.486 56.603 56.100 0.027 0.000 1.030 516 R CB 0.356 30.666 30.300 0.017 0.000 0.932 516 R HN 0.308 nan 8.270 nan 0.000 0.477 517 G N 1.171 109.983 108.800 0.020 0.000 2.160 517 G HA2 -0.310 3.612 3.960 -0.063 0.000 0.251 517 G HA3 -0.310 3.612 3.960 -0.063 0.000 0.251 517 G C 0.136 175.038 174.900 0.003 0.000 1.008 517 G CA 0.137 45.245 45.100 0.012 0.000 0.724 517 G HN 0.169 nan 8.290 nan 0.000 0.514 518 M N 0.212 119.814 119.600 0.004 0.000 2.227 518 M HA 0.331 4.773 4.480 -0.063 0.000 0.316 518 M C 0.804 177.112 176.300 0.012 0.000 1.144 518 M CA -0.252 55.042 55.300 -0.009 0.000 1.121 518 M CB 0.517 33.099 32.600 -0.029 0.000 1.440 518 M HN 0.166 nan 8.290 nan 0.000 0.473 519 E N 1.720 121.923 120.200 0.005 0.000 2.415 519 E HA 0.115 4.427 4.350 -0.063 0.000 0.263 519 E C -0.794 175.827 176.600 0.035 0.000 0.995 519 E CA 0.036 56.446 56.400 0.017 0.000 0.915 519 E CB 0.445 30.149 29.700 0.007 0.000 0.951 519 E HN 0.439 nan 8.360 nan 0.000 0.449 520 I N 2.889 123.487 120.570 0.047 0.000 2.533 520 I HA -0.040 4.092 4.170 -0.063 0.000 0.284 520 I C 0.716 176.867 176.117 0.056 0.000 1.109 520 I CA 0.059 61.397 61.300 0.063 0.000 1.412 520 I CB 0.657 38.698 38.000 0.069 0.000 1.396 520 I HN 0.396 nan 8.210 nan 0.000 0.543 521 S N 7.720 123.452 115.700 0.053 0.000 2.573 521 S HA 0.131 4.563 4.470 -0.063 0.000 0.277 521 S C -2.121 172.512 174.600 0.055 0.000 1.346 521 S CA -0.828 57.388 58.200 0.027 0.000 1.034 521 S CB 0.213 63.403 63.200 -0.016 0.000 0.879 521 S HN 0.419 nan 8.310 nan 0.000 0.528 522 P HA -0.004 nan 4.420 nan 0.000 0.263 522 P C 0.436 177.860 177.300 0.207 0.000 1.175 522 P CA 0.512 63.706 63.100 0.157 0.000 0.761 522 P CB 0.142 31.970 31.700 0.213 0.000 0.794 523 M N -0.167 119.526 119.600 0.155 0.000 2.872 523 M HA -0.227 4.215 4.480 -0.063 0.000 0.183 523 M C 0.196 176.624 176.300 0.213 0.000 0.631 523 M CA 0.810 56.184 55.300 0.123 0.000 0.672 523 M CB -2.723 29.824 32.600 -0.088 0.000 2.432 523 M HN 0.395 nan 8.290 nan 0.000 0.376 524 C N -0.779 118.643 119.300 0.203 0.000 3.038 524 C HA 0.203 4.625 4.460 -0.063 0.000 0.279 524 C C 1.015 176.208 174.990 0.338 0.000 1.276 524 C CA -0.407 58.774 59.018 0.270 0.000 1.697 524 C CB 0.042 27.842 27.740 0.100 0.000 2.032 524 C HN 0.466 nan 8.230 nan 0.000 0.636 525 D N 1.841 122.375 120.400 0.223 0.000 2.339 525 D HA 0.080 4.682 4.640 -0.063 0.000 0.241 525 D C 1.292 177.493 176.300 -0.165 0.000 1.183 525 D CA 0.049 54.077 54.000 0.047 0.000 0.859 525 D CB 0.785 41.618 40.800 0.054 0.000 1.067 525 D HN 0.485 nan 8.370 nan 0.000 0.484 526 K N 3.584 123.613 120.400 -0.620 0.000 2.283 526 K HA -0.133 4.149 4.320 -0.063 0.000 0.202 526 K C 0.693 176.916 176.600 -0.628 0.000 1.048 526 K CA 0.889 56.423 56.287 -1.254 0.000 0.948 526 K CB -0.030 31.674 32.500 -1.327 0.000 0.742 526 K HN 0.410 nan 8.250 nan 0.000 0.458 527 H N 0.677 119.602 119.070 -0.241 0.000 2.548 527 H HA 0.109 4.628 4.556 -0.062 0.000 0.268 527 H C 0.103 175.383 175.328 -0.080 0.000 0.975 527 H CA 0.501 56.470 56.048 -0.133 0.000 1.195 527 H CB 0.231 29.943 29.762 -0.083 0.000 1.397 527 H HN 0.367 nan 8.280 nan 0.000 0.572 528 N N 0.392 119.109 118.700 0.028 0.000 2.716 528 N HA 0.353 5.055 4.740 -0.063 0.000 0.245 528 N C -1.552 173.998 175.510 0.067 0.000 1.495 528 N CA 0.060 53.140 53.050 0.050 0.000 0.759 528 N CB 0.608 39.132 38.487 0.062 0.000 1.261 528 N HN 0.084 nan 8.380 nan 0.000 0.515 529 A N 0.729 123.595 122.820 0.077 0.000 2.455 529 A HA 0.513 4.795 4.320 -0.063 0.000 0.300 529 A C -0.834 176.818 177.584 0.113 0.000 1.040 529 A CA -0.499 51.624 52.037 0.142 0.000 0.697 529 A CB 1.908 21.099 19.000 0.318 0.000 1.265 529 A HN 0.208 nan 8.150 nan 0.000 0.407 530 S N 2.345 118.097 115.700 0.086 0.000 2.468 530 S HA 0.313 4.745 4.470 -0.063 0.000 0.190 530 S C 1.135 175.761 174.600 0.043 0.000 1.445 530 S CA -0.432 57.805 58.200 0.062 0.000 1.084 530 S CB -0.261 62.969 63.200 0.049 0.000 1.175 530 S HN 0.642 nan 8.310 nan 0.000 0.484 531 V N 3.813 123.761 119.914 0.057 0.000 2.282 531 V HA -0.174 3.908 4.120 -0.063 0.000 0.249 531 V C 2.237 178.316 176.094 -0.025 0.000 1.057 531 V CA 2.007 64.312 62.300 0.008 0.000 1.032 531 V CB -0.533 31.317 31.823 0.045 0.000 0.645 531 V HN 0.599 nan 8.190 nan 0.000 0.447 532 E N 0.081 120.312 120.200 0.051 0.000 2.047 532 E HA -0.199 4.113 4.350 -0.063 0.000 0.191 532 E C 2.197 178.820 176.600 0.039 0.000 0.987 532 E CA 1.312 57.776 56.400 0.106 0.000 0.799 532 E CB -0.345 29.447 29.700 0.153 0.000 0.752 532 E HN 0.565 nan 8.360 nan 0.000 0.449 533 K N 0.110 120.535 120.400 0.042 0.000 2.147 533 K HA -0.062 4.220 4.320 -0.063 0.000 0.205 533 K C 2.120 178.747 176.600 0.046 0.000 1.049 533 K CA 1.301 57.619 56.287 0.051 0.000 0.936 533 K CB -0.080 32.452 32.500 0.053 0.000 0.722 533 K HN -0.041 nan 8.250 nan 0.000 0.446 534 S N 0.338 116.038 115.700 0.000 0.000 2.387 534 S HA -0.081 4.351 4.470 -0.063 0.000 0.226 534 S C 1.743 176.350 174.600 0.013 0.000 1.026 534 S CA 0.792 58.982 58.200 -0.016 0.000 0.972 534 S CB -0.100 63.029 63.200 -0.118 0.000 0.814 534 S HN 0.348 nan 8.310 nan 0.000 0.477 535 Q N 0.728 120.478 119.800 -0.084 0.000 2.084 535 Q HA -0.028 4.275 4.340 -0.063 0.000 0.202 535 Q C 2.377 178.434 176.000 0.096 0.000 0.978 535 Q CA 1.009 56.778 55.803 -0.058 0.000 0.844 535 Q CB -0.863 27.517 28.738 -0.595 0.000 0.898 535 Q HN 0.421 nan 8.270 nan 0.000 0.426 536 V N 0.414 120.374 119.914 0.076 0.000 2.407 536 V HA -0.199 3.883 4.120 -0.063 0.000 0.248 536 V C 2.293 178.484 176.094 0.162 0.000 1.055 536 V CA 1.955 64.332 62.300 0.128 0.000 1.049 536 V CB -1.167 30.726 31.823 0.118 0.000 0.662 536 V HN 0.437 nan 8.190 nan 0.000 0.455 537 G N -0.984 107.943 108.800 0.211 0.000 2.402 537 G HA2 -0.274 3.648 3.960 -0.063 0.000 0.216 537 G HA3 -0.274 3.648 3.960 -0.063 0.000 0.216 537 G C 1.525 176.669 174.900 0.407 0.000 1.162 537 G CA 0.782 46.089 45.100 0.344 0.000 0.777 537 G HN 0.433 nan 8.290 nan 0.000 0.539 538 F N 1.664 121.698 119.950 0.139 0.000 2.126 538 F HA -0.015 4.474 4.527 -0.062 0.000 0.299 538 F C 2.442 178.287 175.800 0.076 0.000 1.096 538 F CA 0.815 58.874 58.000 0.098 0.000 1.255 538 F CB -0.370 38.672 39.000 0.069 0.000 0.997 538 F HN 0.111 nan 8.300 nan 0.000 0.479 539 I N -0.193 120.404 120.570 0.045 0.000 2.202 539 I HA -0.275 3.857 4.170 -0.063 0.000 0.242 539 I C 2.067 178.176 176.117 -0.013 0.000 1.091 539 I CA 1.499 62.765 61.300 -0.057 0.000 1.368 539 I CB -0.551 37.466 38.000 0.028 0.000 1.058 539 I HN 0.010 nan 8.210 nan 0.000 0.410 540 D N 0.086 120.482 120.400 -0.007 0.000 2.117 540 D HA -0.169 4.433 4.640 -0.063 0.000 0.198 540 D C 1.924 178.088 176.300 -0.227 0.000 0.982 540 D CA 1.736 55.634 54.000 -0.169 0.000 0.828 540 D CB -0.150 40.465 40.800 -0.307 0.000 0.967 540 D HN 0.391 nan 8.370 nan 0.000 0.464 541 Y N -0.925 119.407 120.300 0.052 0.000 2.497 541 Y HA 0.271 4.783 4.550 -0.063 0.000 0.265 541 Y C 1.864 177.776 175.900 0.020 0.000 1.111 541 Y CA 0.098 58.233 58.100 0.060 0.000 1.288 541 Y CB 0.625 39.138 38.460 0.089 0.000 1.082 541 Y HN -0.104 nan 8.280 nan 0.000 0.536 542 I N -2.891 117.701 120.570 0.035 0.000 3.669 542 I HA -0.045 4.088 4.170 -0.063 0.000 0.255 542 I C 1.691 177.711 176.117 -0.160 0.000 1.144 542 I CA 0.238 61.446 61.300 -0.153 0.000 1.447 542 I CB -0.146 37.506 38.000 -0.580 0.000 1.622 542 I HN -0.291 nan 8.210 nan 0.000 0.435 543 V N 1.115 120.819 119.914 -0.350 0.000 2.307 543 V HA -0.269 3.813 4.120 -0.063 0.000 0.245 543 V C 2.439 178.578 176.094 0.075 0.000 1.045 543 V CA 2.181 64.347 62.300 -0.224 0.000 1.024 543 V CB -0.866 30.671 31.823 -0.476 0.000 0.651 543 V HN 0.492 nan 8.190 nan 0.000 0.449 544 H N 0.646 119.698 119.070 -0.029 0.000 2.357 544 H HA -0.064 4.454 4.556 -0.063 0.000 0.301 544 H C -0.134 175.238 175.328 0.074 0.000 1.082 544 H CA 1.748 57.819 56.048 0.039 0.000 1.342 544 H CB -0.726 29.029 29.762 -0.012 0.000 1.389 544 H HN 0.338 nan 8.280 nan 0.000 0.511 545 P HA -0.140 nan 4.420 nan 0.000 0.217 545 P C 1.891 179.207 177.300 0.027 0.000 1.150 545 P CA 0.721 63.858 63.100 0.061 0.000 0.832 545 P CB -0.102 31.661 31.700 0.105 0.000 0.787 546 L N -1.709 119.544 121.223 0.050 0.000 2.005 546 L HA -0.030 4.272 4.340 -0.063 0.000 0.207 546 L C 2.061 178.894 176.870 -0.061 0.000 1.072 546 L CA 1.770 56.603 54.840 -0.011 0.000 0.744 546 L CB -1.479 40.571 42.059 -0.014 0.000 0.895 546 L HN -0.061 nan 8.230 nan 0.000 0.433 547 W N 0.269 121.530 121.300 -0.065 0.000 2.402 547 W HA -0.107 4.514 4.660 -0.065 0.000 0.286 547 W C 2.659 179.146 176.519 -0.053 0.000 1.221 547 W CA 1.395 58.713 57.345 -0.046 0.000 1.257 547 W CB -0.044 29.351 29.460 -0.108 0.000 1.120 547 W HN 0.289 nan 8.180 nan 0.000 0.551 548 E N -0.447 119.750 120.200 -0.005 0.000 2.072 548 E HA -0.179 4.134 4.350 -0.063 0.000 0.191 548 E C 1.819 178.417 176.600 -0.002 0.000 0.985 548 E CA 1.758 58.108 56.400 -0.084 0.000 0.801 548 E CB -0.088 29.466 29.700 -0.243 0.000 0.750 548 E HN 0.093 nan 8.360 nan 0.000 0.452 549 T N 0.723 115.283 114.554 0.010 0.000 2.821 549 T HA -0.158 4.154 4.350 -0.063 0.000 0.267 549 T C 1.194 175.916 174.700 0.037 0.000 1.046 549 T CA 0.983 63.090 62.100 0.011 0.000 1.139 549 T CB -0.326 68.548 68.868 0.010 0.000 0.871 549 T HN 0.425 nan 8.240 nan 0.000 0.454 550 W N 1.927 123.154 121.300 -0.121 0.000 2.379 550 W HA -0.071 4.553 4.660 -0.060 0.000 0.307 550 W C 2.532 179.020 176.519 -0.052 0.000 1.200 550 W CA 1.084 58.346 57.345 -0.140 0.000 1.297 550 W CB -0.483 28.788 29.460 -0.315 0.000 1.140 550 W HN 0.288 nan 8.180 nan 0.000 0.507 551 A N 0.999 123.897 122.820 0.130 0.000 1.948 551 A HA -0.282 4.000 4.320 -0.063 0.000 0.220 551 A C 1.612 179.188 177.584 -0.015 0.000 1.177 551 A CA 2.368 54.445 52.037 0.067 0.000 0.636 551 A CB -1.077 18.001 19.000 0.131 0.000 0.815 551 A HN 0.282 nan 8.150 nan 0.000 0.449 552 D N -0.576 119.797 120.400 -0.045 0.000 2.097 552 D HA -0.125 4.477 4.640 -0.063 0.000 0.195 552 D C 1.798 178.020 176.300 -0.130 0.000 0.989 552 D CA 1.220 55.172 54.000 -0.080 0.000 0.827 552 D CB -0.484 40.260 40.800 -0.092 0.000 0.966 552 D HN 0.336 nan 8.370 nan 0.000 0.456 553 L N 0.568 121.649 121.223 -0.237 0.000 2.131 553 L HA -0.100 4.202 4.340 -0.063 0.000 0.210 553 L C 1.646 178.302 176.870 -0.358 0.000 1.092 553 L CA 1.191 55.838 54.840 -0.323 0.000 0.759 553 L CB -0.024 41.754 42.059 -0.467 0.000 0.903 553 L HN 0.060 nan 8.230 nan 0.000 0.435 554 V N -3.416 116.248 119.914 -0.417 0.000 3.043 554 V HA 0.257 4.339 4.120 -0.063 0.000 0.357 554 V C 0.508 176.509 176.094 -0.154 0.000 1.372 554 V CA -0.839 61.270 62.300 -0.318 0.000 1.214 554 V CB -1.377 30.196 31.823 -0.415 0.000 1.224 554 V HN 0.356 nan 8.190 nan 0.000 0.507 555 H N 3.655 122.619 119.070 -0.177 0.000 3.001 555 H HA 0.320 4.838 4.556 -0.063 0.000 0.334 555 H C -1.513 173.759 175.328 -0.094 0.000 1.034 555 H CA -0.457 55.522 56.048 -0.115 0.000 1.420 555 H CB 1.522 31.226 29.762 -0.096 0.000 1.405 555 H HN 0.343 nan 8.280 nan 0.000 0.593 556 P HA 0.125 nan 4.420 nan 0.000 0.266 556 P C -0.119 176.988 177.300 -0.321 0.000 1.561 556 P CA -0.097 62.505 63.100 -0.831 0.000 1.089 556 P CB 0.634 31.807 31.700 -0.878 0.000 1.534 557 D N 1.211 121.488 120.400 -0.205 0.000 2.218 557 D HA -0.081 4.521 4.640 -0.063 0.000 0.204 557 D C 1.619 177.855 176.300 -0.106 0.000 0.976 557 D CA 1.158 55.079 54.000 -0.132 0.000 0.853 557 D CB -0.170 40.572 40.800 -0.097 0.000 0.939 557 D HN 0.237 nan 8.370 nan 0.000 0.481 558 A N 0.383 123.161 122.820 -0.070 0.000 2.307 558 A HA 0.001 4.283 4.320 -0.063 0.000 0.218 558 A C 1.896 179.446 177.584 -0.057 0.000 1.228 558 A CA 0.135 52.154 52.037 -0.029 0.000 0.857 558 A CB 0.058 19.150 19.000 0.152 0.000 0.897 558 A HN -0.043 nan 8.150 nan 0.000 0.495 559 Q N 1.040 120.799 119.800 -0.068 0.000 2.084 559 Q HA -0.168 4.134 4.340 -0.063 0.000 0.202 559 Q C 0.950 176.913 176.000 -0.062 0.000 0.978 559 Q CA 2.214 57.992 55.803 -0.042 0.000 0.844 559 Q CB -0.241 28.469 28.738 -0.046 0.000 0.898 559 Q HN 0.569 nan 8.270 nan 0.000 0.426 560 D N -0.466 119.879 120.400 -0.092 0.000 2.219 560 D HA -0.094 4.508 4.640 -0.063 0.000 0.205 560 D C 1.741 177.960 176.300 -0.135 0.000 0.970 560 D CA 0.850 54.797 54.000 -0.089 0.000 0.851 560 D CB -0.045 40.707 40.800 -0.079 0.000 0.943 560 D HN 0.385 nan 8.370 nan 0.000 0.488 561 I N 0.231 120.654 120.570 -0.244 0.000 2.286 561 I HA -0.182 3.950 4.170 -0.063 0.000 0.245 561 I C 2.470 178.426 176.117 -0.267 0.000 1.104 561 I CA 0.495 61.563 61.300 -0.386 0.000 1.397 561 I CB -0.073 37.491 38.000 -0.728 0.000 1.072 561 I HN -0.008 nan 8.210 nan 0.000 0.417 562 L N 0.538 121.667 121.223 -0.157 0.000 2.012 562 L HA -0.264 4.038 4.340 -0.063 0.000 0.210 562 L C 2.250 179.112 176.870 -0.014 0.000 1.073 562 L CA 1.566 56.370 54.840 -0.060 0.000 0.748 562 L CB -0.602 41.464 42.059 0.012 0.000 0.891 562 L HN 0.314 nan 8.230 nan 0.000 0.431 563 D N -0.742 119.649 120.400 -0.016 0.000 2.123 563 D HA -0.168 4.434 4.640 -0.063 0.000 0.196 563 D C 2.034 178.338 176.300 0.007 0.000 0.992 563 D CA 1.871 55.876 54.000 0.008 0.000 0.833 563 D CB -0.167 40.634 40.800 0.002 0.000 0.954 563 D HN 0.349 nan 8.370 nan 0.000 0.455 564 T N 1.323 115.865 114.554 -0.019 0.000 2.777 564 T HA -0.127 4.185 4.350 -0.063 0.000 0.266 564 T C 1.967 176.662 174.700 -0.008 0.000 1.040 564 T CA 0.397 62.495 62.100 -0.004 0.000 1.141 564 T CB -0.340 68.529 68.868 0.001 0.000 0.868 564 T HN 0.028 nan 8.240 nan 0.000 0.444 565 L N 1.576 122.763 121.223 -0.060 0.000 2.012 565 L HA -0.086 4.216 4.340 -0.063 0.000 0.210 565 L C 2.244 179.138 176.870 0.040 0.000 1.073 565 L CA 1.825 56.628 54.840 -0.061 0.000 0.748 565 L CB -0.691 41.301 42.059 -0.112 0.000 0.891 565 L HN 0.257 nan 8.230 nan 0.000 0.431 566 E N -0.875 119.363 120.200 0.063 0.000 2.150 566 E HA -0.201 4.111 4.350 -0.063 0.000 0.193 566 E C 1.726 178.371 176.600 0.074 0.000 0.985 566 E CA 1.166 57.601 56.400 0.058 0.000 0.814 566 E CB -0.048 29.685 29.700 0.056 0.000 0.752 566 E HN 0.562 nan 8.360 nan 0.000 0.466 567 D N 0.387 120.835 120.400 0.080 0.000 2.097 567 D HA -0.105 4.497 4.640 -0.063 0.000 0.197 567 D C 1.626 178.034 176.300 0.180 0.000 0.984 567 D CA 0.819 54.883 54.000 0.107 0.000 0.826 567 D CB -0.099 40.748 40.800 0.078 0.000 0.973 567 D HN 0.023 nan 8.370 nan 0.000 0.460 568 N N 0.421 119.239 118.700 0.197 0.000 2.223 568 N HA -0.129 4.573 4.740 -0.063 0.000 0.185 568 N C 1.705 177.500 175.510 0.475 0.000 1.016 568 N CA 0.378 53.640 53.050 0.353 0.000 0.863 568 N CB -0.158 38.557 38.487 0.380 0.000 0.983 568 N HN 0.086 nan 8.380 nan 0.000 0.429 569 R N 1.527 122.213 120.500 0.310 0.000 2.096 569 R HA -0.109 4.193 4.340 -0.063 0.000 0.240 569 R C 1.225 177.676 176.300 0.251 0.000 1.139 569 R CA 1.300 57.557 56.100 0.261 0.000 0.952 569 R CB -0.091 30.278 30.300 0.114 0.000 0.854 569 R HN 0.255 nan 8.270 nan 0.000 0.436 570 E N -1.099 119.223 120.200 0.203 0.000 2.152 570 E HA -0.184 4.128 4.350 -0.063 0.000 0.192 570 E C 1.662 178.371 176.600 0.181 0.000 0.983 570 E CA 0.721 57.213 56.400 0.153 0.000 0.818 570 E CB -0.430 29.338 29.700 0.113 0.000 0.758 570 E HN 0.451 nan 8.360 nan 0.000 0.467 571 W N 0.450 121.792 121.300 0.070 0.000 2.388 571 W HA -0.199 4.423 4.660 -0.064 0.000 0.294 571 W C 1.780 178.284 176.519 -0.025 0.000 1.212 571 W CA 1.205 58.551 57.345 0.001 0.000 1.271 571 W CB -0.332 29.104 29.460 -0.041 0.000 1.126 571 W HN 0.012 nan 8.180 nan 0.000 0.535 572 Y N 0.585 121.022 120.300 0.227 0.000 2.263 572 Y HA -0.237 4.276 4.550 -0.063 0.000 0.292 572 Y C 2.702 178.547 175.900 -0.092 0.000 1.130 572 Y CA 2.209 60.322 58.100 0.021 0.000 1.179 572 Y CB -1.159 37.425 38.460 0.206 0.000 0.998 572 Y HN 0.035 nan 8.280 nan 0.000 0.532 573 Q N 0.537 120.418 119.800 0.135 0.000 2.112 573 Q HA -0.225 4.077 4.340 -0.063 0.000 0.206 573 Q C 2.291 178.263 176.000 -0.046 0.000 0.987 573 Q CA 2.677 58.510 55.803 0.049 0.000 0.858 573 Q CB -0.436 28.335 28.738 0.054 0.000 0.905 573 Q HN 0.457 nan 8.270 nan 0.000 0.420 574 S N -1.984 113.636 115.700 -0.133 0.000 2.423 574 S HA -0.090 4.342 4.470 -0.063 0.000 0.231 574 S C 1.775 176.213 174.600 -0.270 0.000 1.014 574 S CA 1.238 59.319 58.200 -0.198 0.000 0.965 574 S CB -0.530 62.522 63.200 -0.246 0.000 0.785 574 S HN 0.433 nan 8.310 nan 0.000 0.495 575 T N 2.041 116.369 114.554 -0.377 0.000 3.088 575 T HA 0.315 4.627 4.350 -0.063 0.000 0.259 575 T C 0.645 175.254 174.700 -0.152 0.000 1.122 575 T CA 0.065 61.945 62.100 -0.366 0.000 1.095 575 T CB -0.465 68.055 68.868 -0.580 0.000 0.930 575 T HN 0.417 nan 8.240 nan 0.000 0.508 576 I N 3.417 123.939 120.570 -0.081 0.000 2.581 576 I HA 0.101 4.233 4.170 -0.063 0.000 0.285 576 I C -1.895 174.204 176.117 -0.030 0.000 1.129 576 I CA -1.785 59.502 61.300 -0.023 0.000 1.397 576 I CB 0.220 38.223 38.000 0.005 0.000 1.399 576 I HN 0.013 nan 8.210 nan 0.000 0.537 577 P HA 0.070 nan 4.420 nan 0.000 0.271 577 P C -0.331 176.965 177.300 -0.008 0.000 1.233 577 P CA -0.182 62.908 63.100 -0.016 0.000 0.789 577 P CB 0.492 32.188 31.700 -0.006 0.000 0.951 595 Q N 1.226 121.065 119.800 0.066 0.000 2.245 595 Q HA 0.014 4.316 4.340 -0.063 0.000 0.201 595 Q C 1.744 177.818 176.000 0.122 0.000 0.955 595 Q CA 1.130 56.988 55.803 0.091 0.000 0.870 595 Q CB 0.392 29.184 28.738 0.090 0.000 0.945 595 Q HN 0.506 nan 8.270 nan 0.000 0.461 596 V N 0.221 120.192 119.914 0.096 0.000 2.295 596 V HA -0.277 3.805 4.120 -0.063 0.000 0.246 596 V C 2.261 178.438 176.094 0.138 0.000 1.049 596 V CA 2.063 64.431 62.300 0.114 0.000 1.024 596 V CB -0.612 31.262 31.823 0.086 0.000 0.648 596 V HN 0.334 nan 8.190 nan 0.000 0.447 597 S N -0.844 114.895 115.700 0.065 0.000 2.383 597 S HA -0.204 4.228 4.470 -0.063 0.000 0.227 597 S C 1.954 176.591 174.600 0.062 0.000 1.026 597 S CA 1.736 59.947 58.200 0.017 0.000 0.981 597 S CB -0.210 62.977 63.200 -0.021 0.000 0.818 597 S HN 0.717 nan 8.310 nan 0.000 0.472 598 E N -0.281 119.967 120.200 0.080 0.000 2.077 598 E HA -0.124 4.188 4.350 -0.063 0.000 0.193 598 E C 1.749 178.398 176.600 0.083 0.000 0.989 598 E CA 1.328 57.768 56.400 0.067 0.000 0.800 598 E CB -0.295 29.442 29.700 0.063 0.000 0.746 598 E HN 0.645 nan 8.360 nan 0.000 0.452 599 F N 1.386 121.342 119.950 0.010 0.000 2.095 599 F HA -0.205 4.284 4.527 -0.064 0.000 0.298 599 F C 1.999 177.827 175.800 0.047 0.000 1.104 599 F CA 1.441 59.441 58.000 0.000 0.000 1.232 599 F CB -0.033 38.983 39.000 0.026 0.000 0.987 599 F HN -0.084 nan 8.300 nan 0.000 0.475 600 I N -0.937 119.834 120.570 0.334 0.000 2.286 600 I HA -0.271 3.861 4.170 -0.063 0.000 0.245 600 I C 2.448 178.691 176.117 0.210 0.000 1.104 600 I CA 1.186 62.733 61.300 0.411 0.000 1.397 600 I CB -0.637 37.572 38.000 0.348 0.000 1.072 600 I HN 0.054 nan 8.210 nan 0.000 0.417 601 S N 1.035 116.787 115.700 0.087 0.000 2.348 601 S HA -0.149 4.283 4.470 -0.063 0.000 0.221 601 S C 1.738 176.322 174.600 -0.027 0.000 1.033 601 S CA 1.470 59.694 58.200 0.039 0.000 1.010 601 S CB -0.340 62.871 63.200 0.019 0.000 0.891 601 S HN 0.443 nan 8.310 nan 0.000 0.442 602 N N 0.684 119.320 118.700 -0.107 0.000 2.309 602 N HA -0.003 4.699 4.740 -0.063 0.000 0.182 602 N C 1.508 176.850 175.510 -0.280 0.000 1.018 602 N CA 1.170 54.115 53.050 -0.174 0.000 0.876 602 N CB -0.451 37.919 38.487 -0.194 0.000 0.972 602 N HN 0.386 nan 8.380 nan 0.000 0.434 603 T N -0.988 113.299 114.554 -0.446 0.000 3.045 603 T HA 0.199 4.511 4.350 -0.063 0.000 0.239 603 T C 1.148 175.502 174.700 -0.577 0.000 1.008 603 T CA 0.280 61.951 62.100 -0.714 0.000 1.143 603 T CB -0.045 67.990 68.868 -1.389 0.000 0.894 603 T HN 0.111 nan 8.240 nan 0.000 0.451 604 F N 1.056 120.978 119.950 -0.045 0.000 2.695 604 F HA 0.461 4.952 4.527 -0.060 0.000 0.303 604 F C 0.362 176.227 175.800 0.108 0.000 1.091 604 F CA -0.297 57.737 58.000 0.056 0.000 1.300 604 F CB 0.130 39.156 39.000 0.043 0.000 1.071 604 F HN -0.067 nan 8.300 nan 0.000 0.578 605 L N -0.154 121.171 121.223 0.171 0.000 2.334 605 L HA 0.383 4.685 4.340 -0.063 0.000 0.276 605 L C -0.022 176.884 176.870 0.059 0.000 1.014 605 L CA -0.980 53.936 54.840 0.127 0.000 0.815 605 L CB 1.154 43.273 42.059 0.100 0.000 1.268 605 L HN -0.109 nan 8.230 nan 0.000 0.428 606 D N 0.000 120.433 120.400 0.056 0.000 6.856 606 D HA 0.000 4.602 4.640 -0.063 0.000 0.175 606 D CA 0.000 54.016 54.000 0.027 0.000 0.868 606 D CB 0.000 40.816 40.800 0.027 0.000 0.688 606 D HN 0.000 nan 8.370 nan 0.000 0.683