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 3g4k_1_B DATA FIRST_RESID 253 DATA SEQUENCE EQEDVLAKEL EDVNKWGLHV FRIAELSGNR PLTVIMHTIF QERDLLKTFK DATA SEQUENCE IPVDTLITYL MTLEDHYHAD VAYHNNIHAA DVVQSTHVLL STPALEAVFT DATA SEQUENCE DLEILAAIFA SAIHDVDHPG VSNQFLINTN SELALMYNDS SVLENHHLAV DATA SEQUENCE GFKLLQEENC DIFQNLTKKQ RQSLRKMVID IVLATDMSKH MNLLADLKTM DATA SEQUENCE VETKKVTSSG VLLLDNYSDR IQVLQNMVHC ADLSNPTKPL QLYRQWTDRI DATA SEQUENCE MEEFFRQGDR ERERGMEISP MCDKHNASVE KSQVGFIDYI VHPLWETWAD DATA SEQUENCE LVHPDAQDIL DTLEDNREWY QSTIPQ 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 253 E HA 0.000 nan 4.350 nan 0.000 0.291 253 E C 0.000 176.602 176.600 0.003 0.000 1.382 253 E CA 0.000 56.402 56.400 0.003 0.000 0.976 253 E CB 0.000 29.701 29.700 0.001 0.000 0.812 254 Q N 1.260 121.061 119.800 0.002 0.000 2.311 254 Q HA -0.042 4.423 4.340 0.209 0.000 0.203 254 Q C 1.964 177.967 176.000 0.005 0.000 0.954 254 Q CA 1.186 56.990 55.803 0.002 0.000 0.885 254 Q CB 0.222 28.960 28.738 -0.000 0.000 0.963 254 Q HN 0.369 nan 8.270 nan 0.000 0.471 255 E N 0.433 120.636 120.200 0.005 0.000 2.147 255 E HA -0.258 4.217 4.350 0.209 0.000 0.199 255 E C 0.861 177.468 176.600 0.012 0.000 1.005 255 E CA 1.636 58.041 56.400 0.009 0.000 0.810 255 E CB 0.154 29.860 29.700 0.009 0.000 0.736 255 E HN 0.390 nan 8.360 nan 0.000 0.460 256 D N -0.365 120.042 120.400 0.011 0.000 2.117 256 D HA -0.127 4.638 4.640 0.209 0.000 0.198 256 D C 2.035 178.343 176.300 0.014 0.000 0.982 256 D CA 1.125 55.132 54.000 0.012 0.000 0.828 256 D CB -0.161 40.645 40.800 0.010 0.000 0.967 256 D HN 0.127 nan 8.370 nan 0.000 0.464 257 V N 1.155 121.077 119.914 0.013 0.000 2.358 257 V HA -0.152 4.093 4.120 0.209 0.000 0.246 257 V C 2.569 178.675 176.094 0.022 0.000 1.047 257 V CA 0.922 63.232 62.300 0.017 0.000 1.035 257 V CB -0.418 31.414 31.823 0.014 0.000 0.658 257 V HN 0.219 nan 8.190 nan 0.000 0.452 258 L N 0.264 121.497 121.223 0.017 0.000 2.017 258 L HA -0.192 4.273 4.340 0.209 0.000 0.208 258 L C 2.690 179.572 176.870 0.019 0.000 1.073 258 L CA 1.972 56.822 54.840 0.018 0.000 0.745 258 L CB -0.640 41.426 42.059 0.013 0.000 0.894 258 L HN 0.380 nan 8.230 nan 0.000 0.432 259 A N -0.050 122.781 122.820 0.019 0.000 1.917 259 A HA -0.308 4.138 4.320 0.209 0.000 0.219 259 A C 2.239 179.834 177.584 0.019 0.000 1.182 259 A CA 2.285 54.333 52.037 0.020 0.000 0.633 259 A CB -0.434 18.578 19.000 0.020 0.000 0.819 259 A HN 0.419 nan 8.150 nan 0.000 0.448 260 K N -0.736 119.677 120.400 0.021 0.000 2.031 260 K HA -0.076 4.370 4.320 0.209 0.000 0.205 260 K C 2.088 178.703 176.600 0.025 0.000 1.049 260 K CA 1.206 57.507 56.287 0.023 0.000 0.939 260 K CB -0.093 32.423 32.500 0.027 0.000 0.717 260 K HN 0.373 nan 8.250 nan 0.000 0.438 261 E N 0.870 121.090 120.200 0.034 0.000 2.085 261 E HA -0.196 4.279 4.350 0.209 0.000 0.194 261 E C 1.914 178.517 176.600 0.004 0.000 0.994 261 E CA 1.105 57.526 56.400 0.036 0.000 0.801 261 E CB -0.166 29.567 29.700 0.056 0.000 0.743 261 E HN 0.322 nan 8.360 nan 0.000 0.453 262 L N 1.015 122.241 121.223 0.006 0.000 2.456 262 L HA -0.114 4.351 4.340 0.209 0.000 0.224 262 L C 1.999 178.870 176.870 0.001 0.000 1.148 262 L CA 0.589 55.428 54.840 -0.001 0.000 0.825 262 L CB -0.244 41.817 42.059 0.004 0.000 0.937 262 L HN 0.079 nan 8.230 nan 0.000 0.450 263 E N -0.177 120.026 120.200 0.005 0.000 2.418 263 E HA -0.159 4.316 4.350 0.209 0.000 0.197 263 E C 0.601 177.206 176.600 0.007 0.000 1.026 263 E CA 0.536 56.942 56.400 0.010 0.000 0.862 263 E CB 0.035 29.742 29.700 0.012 0.000 0.799 263 E HN 0.487 nan 8.360 nan 0.000 0.518 264 D N 0.313 120.705 120.400 -0.015 0.000 2.328 264 D HA -0.008 4.757 4.640 0.209 0.000 0.226 264 D C 1.585 177.887 176.300 0.004 0.000 1.066 264 D CA 0.089 54.072 54.000 -0.029 0.000 0.861 264 D CB 0.483 41.215 40.800 -0.114 0.000 0.912 264 D HN -0.018 nan 8.370 nan 0.000 0.521 265 V N 1.392 121.323 119.914 0.029 0.000 2.568 265 V HA -0.217 4.029 4.120 0.209 0.000 0.253 265 V C 1.508 177.719 176.094 0.195 0.000 1.072 265 V CA 1.286 63.626 62.300 0.067 0.000 1.084 265 V CB -0.286 31.549 31.823 0.021 0.000 0.676 265 V HN 0.259 nan 8.190 nan 0.000 0.469 266 N N 0.070 118.878 118.700 0.179 0.000 2.370 266 N HA 0.070 4.935 4.740 0.209 0.000 0.198 266 N C 0.253 175.829 175.510 0.111 0.000 1.156 266 N CA 0.287 53.434 53.050 0.161 0.000 0.839 266 N CB 0.166 38.721 38.487 0.114 0.000 0.989 266 N HN 0.553 nan 8.380 nan 0.000 0.468 267 K N -0.056 120.408 120.400 0.108 0.000 2.221 267 K HA 0.168 4.613 4.320 0.209 0.000 0.258 267 K C -0.486 176.215 176.600 0.169 0.000 0.944 267 K CA -0.678 55.678 56.287 0.115 0.000 0.823 267 K CB 1.893 34.422 32.500 0.048 0.000 1.113 267 K HN 0.087 nan 8.250 nan 0.000 0.431 268 W N 2.343 123.634 121.300 -0.015 0.000 2.397 268 W HA 0.027 4.813 4.660 0.210 0.000 0.327 268 W C 0.534 177.039 176.519 -0.024 0.000 1.421 268 W CA 1.546 58.880 57.345 -0.019 0.000 1.288 268 W CB 0.535 29.976 29.460 -0.031 0.000 1.312 268 W HN 1.020 nan 8.180 nan 0.000 0.559 269 G N 4.225 112.930 108.800 -0.158 0.000 2.154 269 G HA2 -0.281 3.805 3.960 0.209 0.000 0.186 269 G HA3 -0.281 3.805 3.960 0.209 0.000 0.186 269 G C -0.341 174.485 174.900 -0.124 0.000 1.000 269 G CA -0.324 44.718 45.100 -0.097 0.000 0.664 269 G HN 0.559 nan 8.290 nan 0.000 0.513 270 L N 1.483 122.613 121.223 -0.155 0.000 2.605 270 L HA 0.209 4.675 4.340 0.209 0.000 0.296 270 L C 0.984 177.787 176.870 -0.112 0.000 1.255 270 L CA 0.715 55.444 54.840 -0.185 0.000 0.879 270 L CB 0.019 42.006 42.059 -0.119 0.000 1.124 270 L HN 0.378 nan 8.230 nan 0.000 0.507 271 H N 4.275 123.332 119.070 -0.022 0.000 2.970 271 H HA 0.074 4.754 4.556 0.208 0.000 0.226 271 H C 1.149 176.448 175.328 -0.048 0.000 1.909 271 H CA -0.053 55.990 56.048 -0.009 0.000 1.388 271 H CB 0.455 30.221 29.762 0.006 0.000 1.773 271 H HN 0.625 nan 8.280 nan 0.000 0.559 272 V N 1.613 121.505 119.914 -0.037 0.000 2.407 272 V HA -0.287 3.958 4.120 0.209 0.000 0.248 272 V C 1.484 177.431 176.094 -0.244 0.000 1.055 272 V CA 1.790 63.975 62.300 -0.191 0.000 1.049 272 V CB -0.447 31.204 31.823 -0.287 0.000 0.662 272 V HN 0.535 nan 8.190 nan 0.000 0.455 273 F N 1.253 121.160 119.950 -0.072 0.000 2.134 273 F HA -0.076 4.575 4.527 0.207 0.000 0.299 273 F C 2.878 178.630 175.800 -0.080 0.000 1.097 273 F CA 2.278 60.203 58.000 -0.126 0.000 1.264 273 F CB -1.300 37.573 39.000 -0.213 0.000 1.001 273 F HN 0.255 nan 8.300 nan 0.000 0.479 274 R N 0.774 121.347 120.500 0.121 0.000 2.081 274 R HA -0.082 4.384 4.340 0.209 0.000 0.235 274 R C 2.083 178.404 176.300 0.035 0.000 1.131 274 R CA 1.878 58.014 56.100 0.060 0.000 0.960 274 R CB -1.929 28.405 30.300 0.057 0.000 0.856 274 R HN 0.418 nan 8.270 nan 0.000 0.436 275 I N 0.860 121.444 120.570 0.025 0.000 2.208 275 I HA -0.260 4.035 4.170 0.209 0.000 0.245 275 I C 3.084 179.190 176.117 -0.018 0.000 1.097 275 I CA 1.420 62.717 61.300 -0.004 0.000 1.363 275 I CB -0.320 37.665 38.000 -0.025 0.000 1.051 275 I HN 0.481 nan 8.210 nan 0.000 0.413 276 A N 0.376 123.180 122.820 -0.028 0.000 1.883 276 A HA -0.246 4.200 4.320 0.209 0.000 0.217 276 A C 2.218 179.798 177.584 -0.007 0.000 1.186 276 A CA 1.876 53.897 52.037 -0.027 0.000 0.624 276 A CB -0.602 18.384 19.000 -0.023 0.000 0.822 276 A HN 0.458 nan 8.150 nan 0.000 0.444 277 E N -0.203 120.002 120.200 0.007 0.000 2.031 277 E HA -0.145 4.331 4.350 0.209 0.000 0.193 277 E C 1.975 178.573 176.600 -0.003 0.000 0.994 277 E CA 1.279 57.681 56.400 0.002 0.000 0.800 277 E CB -0.331 29.372 29.700 0.003 0.000 0.752 277 E HN 0.604 nan 8.360 nan 0.000 0.447 278 L N 1.100 122.323 121.223 -0.000 0.000 2.131 278 L HA -0.156 4.309 4.340 0.209 0.000 0.210 278 L C 2.484 179.350 176.870 -0.005 0.000 1.092 278 L CA 1.255 56.095 54.840 -0.001 0.000 0.759 278 L CB -0.397 41.665 42.059 0.005 0.000 0.903 278 L HN 0.177 nan 8.230 nan 0.000 0.435 279 S N -0.722 114.973 115.700 -0.010 0.000 2.603 279 S HA 0.153 4.748 4.470 0.209 0.000 0.220 279 S C 1.392 175.980 174.600 -0.018 0.000 0.967 279 S CA 0.248 58.439 58.200 -0.015 0.000 0.920 279 S CB 0.146 63.333 63.200 -0.022 0.000 0.773 279 S HN 0.515 nan 8.310 nan 0.000 0.529 280 G N 1.978 110.768 108.800 -0.015 0.000 2.256 280 G HA2 -0.304 3.781 3.960 0.209 0.000 0.272 280 G HA3 -0.304 3.781 3.960 0.209 0.000 0.272 280 G C 0.150 175.039 174.900 -0.019 0.000 1.076 280 G CA 0.003 45.093 45.100 -0.016 0.000 0.882 280 G HN 0.919 nan 8.290 nan 0.000 0.497 281 N N -1.263 117.426 118.700 -0.018 0.000 2.758 281 N HA -0.186 4.679 4.740 0.209 0.000 0.248 281 N C 0.814 176.305 175.510 -0.033 0.000 1.076 281 N CA 1.556 54.593 53.050 -0.021 0.000 0.696 281 N CB -0.467 38.012 38.487 -0.013 0.000 0.979 281 N HN 0.743 nan 8.380 nan 0.000 0.550 282 R N -0.337 120.140 120.500 -0.039 0.000 2.816 282 R HA 0.204 4.669 4.340 0.209 0.000 0.382 282 R C -1.708 174.556 176.300 -0.059 0.000 1.140 282 R CA -0.834 55.236 56.100 -0.049 0.000 1.050 282 R CB 0.758 31.031 30.300 -0.044 0.000 1.396 282 R HN 0.346 nan 8.270 nan 0.000 0.583 283 P HA -0.165 nan 4.420 nan 0.000 0.217 283 P C 1.395 178.635 177.300 -0.100 0.000 1.150 283 P CA 0.726 63.775 63.100 -0.086 0.000 0.832 283 P CB 0.354 31.988 31.700 -0.110 0.000 0.787 284 L N -0.112 121.034 121.223 -0.127 0.000 2.056 284 L HA -0.058 4.408 4.340 0.209 0.000 0.207 284 L C 2.262 179.077 176.870 -0.092 0.000 1.078 284 L CA 2.206 56.963 54.840 -0.138 0.000 0.749 284 L CB -1.664 40.275 42.059 -0.200 0.000 0.901 284 L HN -0.094 nan 8.230 nan 0.000 0.433 285 T N -1.305 113.201 114.554 -0.081 0.000 2.737 285 T HA -0.135 4.340 4.350 0.209 0.000 0.265 285 T C 1.951 176.635 174.700 -0.027 0.000 1.038 285 T CA 1.607 63.666 62.100 -0.068 0.000 1.144 285 T CB -0.298 68.524 68.868 -0.077 0.000 0.866 285 T HN 0.168 nan 8.240 nan 0.000 0.434 286 V N 1.187 121.088 119.914 -0.021 0.000 2.307 286 V HA -0.085 4.160 4.120 0.209 0.000 0.245 286 V C 2.362 178.475 176.094 0.031 0.000 1.045 286 V CA 1.403 63.716 62.300 0.022 0.000 1.024 286 V CB -0.479 31.344 31.823 0.001 0.000 0.651 286 V HN 0.464 nan 8.190 nan 0.000 0.449 287 I N -1.002 119.558 120.570 -0.016 0.000 2.252 287 I HA -0.246 4.050 4.170 0.209 0.000 0.245 287 I C 2.526 178.631 176.117 -0.018 0.000 1.102 287 I CA 1.298 62.578 61.300 -0.034 0.000 1.385 287 I CB -0.310 37.651 38.000 -0.065 0.000 1.064 287 I HN 0.255 nan 8.210 nan 0.000 0.414 288 M N -0.304 119.292 119.600 -0.006 0.000 2.117 288 M HA -0.239 4.366 4.480 0.209 0.000 0.262 288 M C 2.470 178.797 176.300 0.045 0.000 1.065 288 M CA 1.853 57.166 55.300 0.022 0.000 1.114 288 M CB -1.362 31.196 32.600 -0.071 0.000 1.361 288 M HN 0.304 nan 8.290 nan 0.000 0.408 289 H N 0.353 119.378 119.070 -0.075 0.000 2.353 289 H HA -0.076 4.605 4.556 0.209 0.000 0.300 289 H C 1.738 177.092 175.328 0.042 0.000 1.090 289 H CA 2.421 58.444 56.048 -0.041 0.000 1.327 289 H CB -0.157 29.575 29.762 -0.049 0.000 1.383 289 H HN 0.248 nan 8.280 nan 0.000 0.508 290 T N 0.522 115.035 114.554 -0.067 0.000 2.708 290 T HA -0.108 4.367 4.350 0.209 0.000 0.266 290 T C 2.253 176.898 174.700 -0.092 0.000 1.037 290 T CA 1.650 63.680 62.100 -0.116 0.000 1.146 290 T CB -0.275 68.559 68.868 -0.057 0.000 0.865 290 T HN 0.279 nan 8.240 nan 0.000 0.435 291 I N -0.037 120.492 120.570 -0.068 0.000 2.252 291 I HA -0.108 4.187 4.170 0.209 0.000 0.245 291 I C 2.020 178.174 176.117 0.061 0.000 1.102 291 I CA 1.162 62.380 61.300 -0.137 0.000 1.385 291 I CB -0.313 37.542 38.000 -0.241 0.000 1.064 291 I HN 0.121 nan 8.210 nan 0.000 0.414 292 F N 0.993 120.904 119.950 -0.065 0.000 2.095 292 F HA -0.248 4.404 4.527 0.210 0.000 0.298 292 F C 2.735 178.517 175.800 -0.030 0.000 1.104 292 F CA 1.390 59.391 58.000 0.001 0.000 1.232 292 F CB -0.718 38.309 39.000 0.046 0.000 0.987 292 F HN 0.091 nan 8.300 nan 0.000 0.475 293 Q N -0.010 119.825 119.800 0.059 0.000 2.020 293 Q HA -0.243 4.222 4.340 0.209 0.000 0.202 293 Q C 2.221 178.219 176.000 -0.004 0.000 0.982 293 Q CA 1.758 57.544 55.803 -0.028 0.000 0.838 293 Q CB -0.755 27.883 28.738 -0.167 0.000 0.899 293 Q HN 0.418 nan 8.270 nan 0.000 0.423 294 E N 1.088 121.283 120.200 -0.007 0.000 2.097 294 E HA -0.171 4.304 4.350 0.209 0.000 0.196 294 E C 1.458 178.087 176.600 0.049 0.000 1.000 294 E CA 1.341 57.755 56.400 0.024 0.000 0.804 294 E CB 0.019 29.738 29.700 0.032 0.000 0.740 294 E HN 0.187 nan 8.360 nan 0.000 0.454 295 R N -0.106 120.419 120.500 0.042 0.000 2.317 295 R HA 0.057 4.523 4.340 0.209 0.000 0.208 295 R C 0.050 176.355 176.300 0.008 0.000 0.914 295 R CA 0.630 56.752 56.100 0.036 0.000 1.060 295 R CB 0.094 30.410 30.300 0.027 0.000 1.015 295 R HN 0.130 nan 8.270 nan 0.000 0.498 296 D N 0.270 120.678 120.400 0.014 0.000 2.837 296 D HA -0.183 4.583 4.640 0.209 0.000 0.230 296 D C 0.505 176.813 176.300 0.012 0.000 1.152 296 D CA 0.429 54.437 54.000 0.013 0.000 0.736 296 D CB -0.955 39.843 40.800 -0.003 0.000 1.084 296 D HN 0.258 nan 8.370 nan 0.000 0.429 297 L N -0.772 120.464 121.223 0.021 0.000 2.217 297 L HA -0.100 4.366 4.340 0.209 0.000 0.211 297 L C 2.326 179.324 176.870 0.213 0.000 1.107 297 L CA 0.534 55.412 54.840 0.064 0.000 0.783 297 L CB -0.238 41.655 42.059 -0.277 0.000 0.919 297 L HN 0.218 nan 8.230 nan 0.000 0.442 298 L N -0.234 121.121 121.223 0.221 0.000 2.027 298 L HA -0.202 4.263 4.340 0.209 0.000 0.206 298 L C 2.562 179.515 176.870 0.139 0.000 1.074 298 L CA 1.724 56.701 54.840 0.228 0.000 0.745 298 L CB -0.552 41.627 42.059 0.201 0.000 0.898 298 L HN 0.089 nan 8.230 nan 0.000 0.433 299 K N -0.875 119.569 120.400 0.073 0.000 2.001 299 K HA -0.116 4.329 4.320 0.209 0.000 0.208 299 K C 2.107 178.682 176.600 -0.042 0.000 1.048 299 K CA 1.823 58.122 56.287 0.021 0.000 0.932 299 K CB -0.518 31.985 32.500 0.003 0.000 0.715 299 K HN 0.257 nan 8.250 nan 0.000 0.437 300 T N 0.809 115.290 114.554 -0.122 0.000 2.665 300 T HA -0.156 4.319 4.350 0.209 0.000 0.268 300 T C 1.142 175.542 174.700 -0.500 0.000 1.035 300 T CA 1.503 63.379 62.100 -0.374 0.000 1.151 300 T CB -0.189 68.334 68.868 -0.574 0.000 0.862 300 T HN 0.096 nan 8.240 nan 0.000 0.438 301 F N 0.650 120.626 119.950 0.044 0.000 2.639 301 F HA 0.407 5.061 4.527 0.211 0.000 0.302 301 F C 0.724 176.567 175.800 0.072 0.000 1.097 301 F CA -0.805 57.233 58.000 0.063 0.000 1.294 301 F CB -0.241 38.814 39.000 0.092 0.000 1.027 301 F HN -0.074 nan 8.300 nan 0.000 0.550 302 K N 1.108 121.603 120.400 0.157 0.000 3.156 302 K HA -0.208 4.238 4.320 0.209 0.000 0.266 302 K C -0.456 176.225 176.600 0.134 0.000 0.966 302 K CA 0.330 56.688 56.287 0.117 0.000 0.719 302 K CB -1.775 30.777 32.500 0.087 0.000 1.333 302 K HN 0.340 nan 8.250 nan 0.000 0.468 303 I N 1.528 122.197 120.570 0.164 0.000 2.312 303 I HA 0.160 4.456 4.170 0.209 0.000 0.291 303 I C -1.820 174.358 176.117 0.103 0.000 1.031 303 I CA -2.408 58.975 61.300 0.138 0.000 1.293 303 I CB 0.556 38.675 38.000 0.198 0.000 1.403 303 I HN -0.103 nan 8.210 nan 0.000 0.484 304 P HA -0.050 nan 4.420 nan 0.000 0.268 304 P C 0.847 178.180 177.300 0.055 0.000 1.204 304 P CA 0.007 63.139 63.100 0.054 0.000 0.768 304 P CB 1.065 32.785 31.700 0.034 0.000 0.842 305 V N 3.193 123.145 119.914 0.063 0.000 2.407 305 V HA -0.227 4.018 4.120 0.209 0.000 0.248 305 V C 1.654 177.757 176.094 0.014 0.000 1.055 305 V CA 2.601 64.941 62.300 0.068 0.000 1.049 305 V CB -0.907 30.970 31.823 0.089 0.000 0.662 305 V HN 0.645 nan 8.190 nan 0.000 0.455 306 D N -1.223 119.181 120.400 0.007 0.000 2.144 306 D HA -0.172 4.593 4.640 0.209 0.000 0.200 306 D C 1.966 178.262 176.300 -0.007 0.000 0.978 306 D CA 1.891 55.885 54.000 -0.011 0.000 0.833 306 D CB -0.915 39.884 40.800 -0.003 0.000 0.961 306 D HN 0.484 nan 8.370 nan 0.000 0.470 307 T N 1.192 115.748 114.554 0.003 0.000 2.708 307 T HA -0.109 4.366 4.350 0.209 0.000 0.266 307 T C 1.957 176.659 174.700 0.003 0.000 1.037 307 T CA 1.027 63.129 62.100 0.003 0.000 1.146 307 T CB -0.422 68.442 68.868 -0.006 0.000 0.865 307 T HN 0.071 nan 8.240 nan 0.000 0.435 308 L N 1.249 122.464 121.223 -0.012 0.000 2.012 308 L HA -0.069 4.397 4.340 0.209 0.000 0.210 308 L C 2.082 178.932 176.870 -0.032 0.000 1.073 308 L CA 1.666 56.483 54.840 -0.039 0.000 0.748 308 L CB -0.709 41.321 42.059 -0.048 0.000 0.891 308 L HN 0.148 nan 8.230 nan 0.000 0.431 309 I N -0.689 119.845 120.570 -0.060 0.000 2.226 309 I HA -0.237 4.058 4.170 0.209 0.000 0.245 309 I C 2.384 178.466 176.117 -0.057 0.000 1.100 309 I CA 1.605 62.845 61.300 -0.099 0.000 1.374 309 I CB -1.936 35.974 38.000 -0.149 0.000 1.057 309 I HN 0.308 nan 8.210 nan 0.000 0.413 310 T N 0.323 114.863 114.554 -0.022 0.000 2.746 310 T HA -0.234 4.242 4.350 0.209 0.000 0.267 310 T C 1.885 176.591 174.700 0.009 0.000 1.039 310 T CA 1.460 63.557 62.100 -0.005 0.000 1.142 310 T CB -0.521 68.354 68.868 0.012 0.000 0.866 310 T HN 0.312 nan 8.240 nan 0.000 0.444 311 Y N 1.695 121.957 120.300 -0.063 0.000 2.145 311 Y HA -0.050 4.626 4.550 0.211 0.000 0.286 311 Y C 1.997 177.871 175.900 -0.044 0.000 1.145 311 Y CA 1.083 59.150 58.100 -0.056 0.000 1.148 311 Y CB -0.509 37.896 38.460 -0.092 0.000 0.981 311 Y HN 0.116 nan 8.280 nan 0.000 0.507 312 L N -0.650 120.511 121.223 -0.104 0.000 2.046 312 L HA -0.281 4.184 4.340 0.209 0.000 0.208 312 L C 2.545 179.312 176.870 -0.171 0.000 1.077 312 L CA 1.723 56.465 54.840 -0.163 0.000 0.747 312 L CB -0.536 41.468 42.059 -0.093 0.000 0.896 312 L HN 0.322 nan 8.230 nan 0.000 0.432 313 M N -1.011 118.516 119.600 -0.121 0.000 2.117 313 M HA -0.184 4.421 4.480 0.209 0.000 0.262 313 M C 2.313 178.569 176.300 -0.074 0.000 1.065 313 M CA 1.955 57.205 55.300 -0.084 0.000 1.114 313 M CB -0.644 31.919 32.600 -0.061 0.000 1.361 313 M HN 0.231 nan 8.290 nan 0.000 0.408 314 T N 1.255 115.745 114.554 -0.106 0.000 2.684 314 T HA -0.165 4.310 4.350 0.209 0.000 0.267 314 T C 1.689 176.369 174.700 -0.034 0.000 1.036 314 T CA 1.417 63.486 62.100 -0.051 0.000 1.148 314 T CB -0.415 68.390 68.868 -0.105 0.000 0.863 314 T HN 0.244 nan 8.240 nan 0.000 0.436 315 L N 1.378 122.405 121.223 -0.326 0.000 2.012 315 L HA -0.071 4.394 4.340 0.209 0.000 0.210 315 L C 2.451 179.361 176.870 0.068 0.000 1.073 315 L CA 2.060 56.745 54.840 -0.257 0.000 0.748 315 L CB -0.738 41.027 42.059 -0.490 0.000 0.891 315 L HN 0.292 nan 8.230 nan 0.000 0.431 316 E N -0.892 119.328 120.200 0.034 0.000 2.110 316 E HA -0.255 4.220 4.350 0.209 0.000 0.193 316 E C 1.640 178.326 176.600 0.144 0.000 0.988 316 E CA 1.438 57.903 56.400 0.107 0.000 0.804 316 E CB -0.069 29.620 29.700 -0.018 0.000 0.745 316 E HN 0.547 nan 8.360 nan 0.000 0.458 317 D N -0.594 119.850 120.400 0.074 0.000 2.263 317 D HA -0.123 4.642 4.640 0.209 0.000 0.208 317 D C 0.915 177.167 176.300 -0.081 0.000 0.971 317 D CA 0.974 54.972 54.000 -0.004 0.000 0.867 317 D CB -0.128 40.640 40.800 -0.053 0.000 0.929 317 D HN 0.387 nan 8.370 nan 0.000 0.492 318 H N -1.809 117.280 119.070 0.031 0.000 2.539 318 H HA 0.150 4.812 4.556 0.177 0.000 0.269 318 H C -0.318 175.032 175.328 0.035 0.000 0.980 318 H CA -0.104 55.951 56.048 0.012 0.000 1.152 318 H CB -0.051 29.674 29.762 -0.061 0.000 1.407 318 H HN 0.094 nan 8.280 nan 0.000 0.564 319 Y N 0.592 120.985 120.300 0.155 0.000 2.301 319 Y HA 0.125 4.818 4.550 0.238 0.000 0.325 319 Y C 0.664 176.710 175.900 0.243 0.000 1.203 319 Y CA -0.374 57.838 58.100 0.187 0.000 1.255 319 Y CB 0.582 39.086 38.460 0.073 0.000 1.232 319 Y HN 0.239 nan 8.280 nan 0.000 0.501 320 H N 2.177 121.366 119.070 0.198 0.000 2.723 320 H HA 0.215 4.834 4.556 0.106 0.000 0.294 320 H C 0.516 175.913 175.328 0.114 0.000 1.079 320 H CA -0.041 56.081 56.048 0.125 0.000 1.411 320 H CB 1.396 31.235 29.762 0.128 0.000 1.439 320 H HN 0.984 nan 8.280 nan 0.000 0.474 321 A N 3.569 126.478 122.820 0.148 0.000 1.978 321 A HA -0.200 4.245 4.320 0.209 0.000 0.220 321 A C 1.841 179.485 177.584 0.099 0.000 1.170 321 A CA 1.675 53.769 52.037 0.095 0.000 0.636 321 A CB -0.148 18.876 19.000 0.039 0.000 0.810 321 A HN 0.843 nan 8.150 nan 0.000 0.448 322 D N -0.767 119.702 120.400 0.115 0.000 2.340 322 D HA 0.068 4.833 4.640 0.209 0.000 0.220 322 D C 0.062 176.440 176.300 0.130 0.000 1.039 322 D CA 0.132 54.194 54.000 0.103 0.000 0.866 322 D CB -0.244 40.607 40.800 0.086 0.000 0.913 322 D HN 0.157 nan 8.370 nan 0.000 0.523 323 V N 1.326 121.343 119.914 0.172 0.000 2.407 323 V HA 0.405 4.651 4.120 0.209 0.000 0.278 323 V C 1.376 177.551 176.094 0.135 0.000 1.037 323 V CA -0.232 62.167 62.300 0.166 0.000 0.900 323 V CB 1.268 33.212 31.823 0.202 0.000 0.983 323 V HN 0.196 nan 8.190 nan 0.000 0.459 324 A N 3.962 126.853 122.820 0.119 0.000 1.929 324 A HA -0.101 4.344 4.320 0.209 0.000 0.216 324 A C 1.703 179.366 177.584 0.131 0.000 1.176 324 A CA 1.524 53.622 52.037 0.101 0.000 0.628 324 A CB -0.221 18.825 19.000 0.077 0.000 0.816 324 A HN 0.911 nan 8.150 nan 0.000 0.444 325 Y N -0.960 119.321 120.300 -0.032 0.000 2.583 325 Y HA 0.212 4.884 4.550 0.204 0.000 0.270 325 Y C 0.747 176.520 175.900 -0.212 0.000 1.113 325 Y CA 0.435 58.456 58.100 -0.131 0.000 1.307 325 Y CB 0.194 38.422 38.460 -0.387 0.000 1.369 325 Y HN 0.343 nan 8.280 nan 0.000 0.506 326 H N 2.198 121.285 119.070 0.027 0.000 3.220 326 H HA 0.171 4.855 4.556 0.213 0.000 0.225 326 H C -0.760 174.616 175.328 0.079 0.000 1.869 326 H CA -0.049 55.935 56.048 -0.106 0.000 1.428 326 H CB -1.001 28.431 29.762 -0.548 0.000 1.792 326 H HN 0.388 nan 8.280 nan 0.000 0.595 327 N N -0.734 118.060 118.700 0.157 0.000 3.091 327 N HA 0.034 4.900 4.740 0.209 0.000 0.329 327 N C 0.973 176.407 175.510 -0.128 0.000 1.430 327 N CA -0.986 52.175 53.050 0.185 0.000 0.755 327 N CB 0.333 38.897 38.487 0.128 0.000 1.626 327 N HN 0.122 nan 8.380 nan 0.000 0.614 328 N N 0.032 118.593 118.700 -0.232 0.000 2.364 328 N HA -0.112 4.754 4.740 0.209 0.000 0.183 328 N C 1.129 176.434 175.510 -0.342 0.000 1.022 328 N CA 1.114 53.849 53.050 -0.524 0.000 0.883 328 N CB -0.410 37.926 38.487 -0.252 0.000 0.965 328 N HN 0.665 nan 8.380 nan 0.000 0.438 329 I N 0.379 120.852 120.570 -0.160 0.000 2.233 329 I HA -0.192 4.103 4.170 0.209 0.000 0.243 329 I C 2.613 178.698 176.117 -0.053 0.000 1.093 329 I CA 1.209 62.448 61.300 -0.102 0.000 1.380 329 I CB -0.550 37.422 38.000 -0.047 0.000 1.067 329 I HN 0.154 nan 8.210 nan 0.000 0.413 330 H N 1.700 120.673 119.070 -0.163 0.000 2.353 330 H HA -0.128 4.551 4.556 0.205 0.000 0.300 330 H C 2.148 177.283 175.328 -0.322 0.000 1.090 330 H CA 1.750 57.546 56.048 -0.420 0.000 1.327 330 H CB -0.053 29.329 29.762 -0.633 0.000 1.383 330 H HN 0.272 nan 8.280 nan 0.000 0.508 331 A N 1.079 123.595 122.820 -0.507 0.000 1.883 331 A HA -0.118 4.327 4.320 0.209 0.000 0.217 331 A C 2.692 180.059 177.584 -0.363 0.000 1.186 331 A CA 2.109 53.849 52.037 -0.494 0.000 0.624 331 A CB -1.534 16.962 19.000 -0.839 0.000 0.822 331 A HN 0.652 nan 8.150 nan 0.000 0.444 332 A N -0.264 122.358 122.820 -0.330 0.000 1.940 332 A HA -0.224 4.222 4.320 0.209 0.000 0.219 332 A C 1.850 179.303 177.584 -0.219 0.000 1.176 332 A CA 2.298 54.198 52.037 -0.229 0.000 0.631 332 A CB -0.736 18.145 19.000 -0.197 0.000 0.814 332 A HN 0.566 nan 8.150 nan 0.000 0.446 333 D N -0.579 119.660 120.400 -0.267 0.000 2.117 333 D HA -0.112 4.653 4.640 0.209 0.000 0.197 333 D C 1.772 177.875 176.300 -0.327 0.000 0.987 333 D CA 1.551 55.380 54.000 -0.284 0.000 0.829 333 D CB -0.077 40.525 40.800 -0.329 0.000 0.961 333 D HN 0.157 nan 8.370 nan 0.000 0.460 334 V N -0.249 119.424 119.914 -0.403 0.000 2.427 334 V HA -0.160 4.086 4.120 0.209 0.000 0.248 334 V C 2.603 178.567 176.094 -0.217 0.000 1.051 334 V CA 0.984 63.068 62.300 -0.359 0.000 1.048 334 V CB -0.243 31.282 31.823 -0.497 0.000 0.666 334 V HN 0.133 nan 8.190 nan 0.000 0.456 335 V N -0.082 119.732 119.914 -0.168 0.000 2.255 335 V HA -0.299 3.946 4.120 0.209 0.000 0.247 335 V C 2.549 178.637 176.094 -0.009 0.000 1.051 335 V CA 2.372 64.632 62.300 -0.066 0.000 1.018 335 V CB -0.606 31.186 31.823 -0.051 0.000 0.641 335 V HN 0.553 nan 8.190 nan 0.000 0.445 336 Q N -0.247 119.525 119.800 -0.047 0.000 2.123 336 Q HA -0.142 4.323 4.340 0.209 0.000 0.199 336 Q C 2.360 178.398 176.000 0.064 0.000 0.966 336 Q CA 1.972 57.787 55.803 0.021 0.000 0.845 336 Q CB -0.088 28.622 28.738 -0.047 0.000 0.907 336 Q HN 0.668 nan 8.270 nan 0.000 0.439 337 S N 0.043 115.707 115.700 -0.060 0.000 2.368 337 S HA -0.090 4.506 4.470 0.209 0.000 0.224 337 S C 1.975 176.701 174.600 0.209 0.000 1.029 337 S CA 1.583 59.780 58.200 -0.004 0.000 0.988 337 S CB -0.378 62.686 63.200 -0.226 0.000 0.838 337 S HN 0.444 nan 8.310 nan 0.000 0.462 338 T N 0.865 115.467 114.554 0.080 0.000 2.746 338 T HA -0.161 4.315 4.350 0.209 0.000 0.267 338 T C 1.727 176.504 174.700 0.129 0.000 1.039 338 T CA 1.796 63.933 62.100 0.062 0.000 1.142 338 T CB -0.460 68.402 68.868 -0.010 0.000 0.866 338 T HN 0.626 nan 8.240 nan 0.000 0.444 339 H N 0.856 119.964 119.070 0.064 0.000 2.387 339 H HA -0.020 4.661 4.556 0.209 0.000 0.299 339 H C 1.917 177.316 175.328 0.118 0.000 1.099 339 H CA 1.398 57.492 56.048 0.077 0.000 1.315 339 H CB -0.493 29.307 29.762 0.063 0.000 1.380 339 H HN 0.159 nan 8.280 nan 0.000 0.513 340 V N 0.556 120.495 119.914 0.042 0.000 2.323 340 V HA -0.193 4.053 4.120 0.209 0.000 0.244 340 V C 2.694 178.849 176.094 0.101 0.000 1.041 340 V CA 1.652 63.991 62.300 0.066 0.000 1.025 340 V CB -0.598 31.440 31.823 0.359 0.000 0.656 340 V HN 0.403 nan 8.190 nan 0.000 0.451 341 L N -0.584 120.749 121.223 0.183 0.000 2.131 341 L HA -0.188 4.277 4.340 0.209 0.000 0.210 341 L C 2.382 179.366 176.870 0.190 0.000 1.092 341 L CA 1.373 56.319 54.840 0.177 0.000 0.759 341 L CB -0.553 41.563 42.059 0.094 0.000 0.903 341 L HN 0.309 nan 8.230 nan 0.000 0.435 342 L N -0.949 120.347 121.223 0.122 0.000 2.191 342 L HA -0.161 4.305 4.340 0.209 0.000 0.212 342 L C 1.998 178.933 176.870 0.109 0.000 1.103 342 L CA 0.853 55.773 54.840 0.134 0.000 0.769 342 L CB -0.237 41.874 42.059 0.086 0.000 0.908 342 L HN 0.158 nan 8.230 nan 0.000 0.438 343 S N -1.725 113.994 115.700 0.031 0.000 2.597 343 S HA 0.013 4.608 4.470 0.209 0.000 0.224 343 S C 0.771 175.384 174.600 0.023 0.000 0.955 343 S CA -0.077 58.125 58.200 0.003 0.000 0.933 343 S CB -0.101 63.053 63.200 -0.077 0.000 0.788 343 S HN 0.268 nan 8.310 nan 0.000 0.488 344 T N 3.617 118.210 114.554 0.066 0.000 2.902 344 T HA 0.106 4.581 4.350 0.209 0.000 0.301 344 T C -1.634 173.072 174.700 0.010 0.000 1.012 344 T CA -1.457 60.672 62.100 0.049 0.000 1.151 344 T CB 0.679 69.615 68.868 0.112 0.000 0.946 344 T HN 0.018 nan 8.240 nan 0.000 0.542 345 P HA -0.134 nan 4.420 nan 0.000 0.216 345 P C 1.167 178.434 177.300 -0.054 0.000 1.154 345 P CA 1.262 64.339 63.100 -0.038 0.000 0.865 345 P CB 0.012 31.682 31.700 -0.051 0.000 0.789 346 A N -1.439 121.336 122.820 -0.075 0.000 2.178 346 A HA -0.092 4.354 4.320 0.209 0.000 0.218 346 A C 1.808 179.329 177.584 -0.105 0.000 1.157 346 A CA 1.148 53.122 52.037 -0.104 0.000 0.689 346 A CB -1.265 17.644 19.000 -0.151 0.000 0.787 346 A HN 0.205 nan 8.150 nan 0.000 0.465 347 L N -0.799 120.387 121.223 -0.061 0.000 2.808 347 L HA 0.182 4.647 4.340 0.209 0.000 0.246 347 L C 0.647 177.486 176.870 -0.052 0.000 1.153 347 L CA -0.286 54.517 54.840 -0.063 0.000 0.956 347 L CB 0.121 42.228 42.059 0.081 0.000 1.270 347 L HN 0.383 nan 8.230 nan 0.000 0.528 348 E N 1.499 121.673 120.200 -0.043 0.000 2.417 348 E HA 0.103 4.578 4.350 0.209 0.000 0.261 348 E C 1.070 177.643 176.600 -0.046 0.000 1.000 348 E CA 0.748 57.132 56.400 -0.027 0.000 0.919 348 E CB 0.530 30.213 29.700 -0.027 0.000 0.955 348 E HN 0.310 nan 8.360 nan 0.000 0.455 349 A N 2.841 125.647 122.820 -0.023 0.000 2.979 349 A HA -0.229 4.216 4.320 0.209 0.000 0.260 349 A C 1.088 178.628 177.584 -0.073 0.000 1.282 349 A CA 1.111 53.129 52.037 -0.030 0.000 0.971 349 A CB -2.001 16.979 19.000 -0.034 0.000 1.124 349 A HN 0.476 nan 8.150 nan 0.000 0.826 350 V N -1.652 118.175 119.914 -0.144 0.000 2.379 350 V HA 0.118 4.364 4.120 0.209 0.000 0.243 350 V C 1.229 177.119 176.094 -0.340 0.000 1.035 350 V CA 1.817 63.918 62.300 -0.333 0.000 1.035 350 V CB -0.364 31.110 31.823 -0.581 0.000 0.673 350 V HN 0.514 nan 8.190 nan 0.000 0.457 351 F N 0.929 120.889 119.950 0.016 0.000 2.397 351 F HA 0.456 5.109 4.527 0.211 0.000 0.331 351 F C 1.022 176.843 175.800 0.036 0.000 1.090 351 F CA -1.038 56.978 58.000 0.028 0.000 1.065 351 F CB 0.786 39.807 39.000 0.035 0.000 1.184 351 F HN 0.018 nan 8.300 nan 0.000 0.499 352 T N -1.870 112.844 114.554 0.266 0.000 2.828 352 T HA 0.107 4.582 4.350 0.209 0.000 0.290 352 T C 0.846 175.657 174.700 0.185 0.000 1.019 352 T CA -0.735 61.469 62.100 0.175 0.000 1.031 352 T CB 0.749 69.710 68.868 0.155 0.000 1.001 352 T HN 0.500 nan 8.240 nan 0.000 0.531 353 D N 0.038 120.538 120.400 0.166 0.000 2.149 353 D HA -0.092 4.673 4.640 0.209 0.000 0.198 353 D C 1.881 178.393 176.300 0.354 0.000 0.990 353 D CA 0.787 54.920 54.000 0.221 0.000 0.839 353 D CB -0.226 40.646 40.800 0.121 0.000 0.948 353 D HN 0.411 nan 8.370 nan 0.000 0.460 354 L N 1.224 122.668 121.223 0.368 0.000 2.056 354 L HA -0.130 4.335 4.340 0.209 0.000 0.207 354 L C 1.991 178.880 176.870 0.031 0.000 1.078 354 L CA 1.668 56.611 54.840 0.170 0.000 0.749 354 L CB -0.270 41.877 42.059 0.147 0.000 0.901 354 L HN -0.074 nan 8.230 nan 0.000 0.433 355 E N -0.603 119.646 120.200 0.082 0.000 2.106 355 E HA -0.195 4.280 4.350 0.209 0.000 0.192 355 E C 2.247 178.810 176.600 -0.062 0.000 0.984 355 E CA 1.439 57.847 56.400 0.014 0.000 0.806 355 E CB -0.143 29.610 29.700 0.087 0.000 0.750 355 E HN 0.533 nan 8.360 nan 0.000 0.458 356 I N 0.675 121.252 120.570 0.011 0.000 2.179 356 I HA -0.255 4.040 4.170 0.209 0.000 0.242 356 I C 2.402 178.511 176.117 -0.014 0.000 1.088 356 I CA 0.554 61.854 61.300 0.000 0.000 1.357 356 I CB -0.135 37.906 38.000 0.068 0.000 1.051 356 I HN 0.139 nan 8.210 nan 0.000 0.409 357 L N 1.177 122.385 121.223 -0.025 0.000 2.012 357 L HA -0.207 4.258 4.340 0.209 0.000 0.210 357 L C 2.567 179.447 176.870 0.016 0.000 1.073 357 L CA 2.221 57.011 54.840 -0.083 0.000 0.748 357 L CB -0.782 41.114 42.059 -0.272 0.000 0.891 357 L HN 0.214 nan 8.230 nan 0.000 0.431 358 A N -0.516 122.287 122.820 -0.027 0.000 1.883 358 A HA -0.158 4.287 4.320 0.209 0.000 0.217 358 A C 2.462 180.095 177.584 0.082 0.000 1.186 358 A CA 2.118 54.177 52.037 0.037 0.000 0.624 358 A CB -1.281 17.715 19.000 -0.006 0.000 0.822 358 A HN 0.605 nan 8.150 nan 0.000 0.444 359 A N -0.230 122.589 122.820 -0.003 0.000 1.877 359 A HA -0.083 4.362 4.320 0.209 0.000 0.216 359 A C 2.150 179.755 177.584 0.036 0.000 1.186 359 A CA 1.608 53.628 52.037 -0.029 0.000 0.620 359 A CB -0.601 18.328 19.000 -0.118 0.000 0.822 359 A HN 0.502 nan 8.150 nan 0.000 0.443 360 I N -2.105 118.517 120.570 0.087 0.000 2.252 360 I HA -0.179 4.116 4.170 0.209 0.000 0.245 360 I C 2.336 178.591 176.117 0.230 0.000 1.102 360 I CA 1.342 62.730 61.300 0.148 0.000 1.385 360 I CB -0.304 37.804 38.000 0.179 0.000 1.064 360 I HN 0.434 nan 8.210 nan 0.000 0.414 361 F N 1.895 121.940 119.950 0.158 0.000 2.102 361 F HA -0.227 4.427 4.527 0.212 0.000 0.298 361 F C 2.507 178.372 175.800 0.107 0.000 1.105 361 F CA 1.427 59.542 58.000 0.192 0.000 1.239 361 F CB -0.429 38.721 39.000 0.250 0.000 0.991 361 F HN 0.005 nan 8.300 nan 0.000 0.474 362 A N -0.310 122.563 122.820 0.089 0.000 1.892 362 A HA -0.232 4.213 4.320 0.209 0.000 0.218 362 A C 2.364 179.924 177.584 -0.040 0.000 1.188 362 A CA 2.340 54.365 52.037 -0.020 0.000 0.631 362 A CB -1.392 17.639 19.000 0.051 0.000 0.822 362 A HN 0.464 nan 8.150 nan 0.000 0.447 363 S N -0.203 115.477 115.700 -0.032 0.000 2.370 363 S HA -0.070 4.525 4.470 0.209 0.000 0.226 363 S C 2.263 176.892 174.600 0.048 0.000 1.033 363 S CA 1.282 59.443 58.200 -0.065 0.000 1.011 363 S CB -0.485 62.658 63.200 -0.094 0.000 0.852 363 S HN 0.834 nan 8.310 nan 0.000 0.457 364 A N 1.655 124.463 122.820 -0.020 0.000 1.930 364 A HA 0.034 4.479 4.320 0.209 0.000 0.217 364 A C 2.076 179.649 177.584 -0.018 0.000 1.175 364 A CA 1.305 53.320 52.037 -0.036 0.000 0.627 364 A CB -0.661 18.321 19.000 -0.030 0.000 0.815 364 A HN 0.684 nan 8.150 nan 0.000 0.443 365 I N -2.899 117.565 120.570 -0.177 0.000 3.728 365 I HA 0.029 4.324 4.170 0.209 0.000 0.307 365 I C 1.932 177.976 176.117 -0.122 0.000 1.276 365 I CA 0.787 61.968 61.300 -0.199 0.000 1.285 365 I CB -0.538 37.166 38.000 -0.494 0.000 1.038 365 I HN 0.485 nan 8.210 nan 0.000 0.445 366 H N 0.422 119.429 119.070 -0.105 0.000 2.518 366 H HA -0.071 4.616 4.556 0.218 0.000 0.289 366 H C 0.093 175.266 175.328 -0.259 0.000 1.051 366 H CA 1.233 57.227 56.048 -0.089 0.000 1.280 366 H CB -0.218 29.521 29.762 -0.038 0.000 1.380 366 H HN 0.402 nan 8.280 nan 0.000 0.566 367 D N 1.088 120.936 120.400 -0.919 0.000 2.599 367 D HA 0.121 4.886 4.640 0.209 0.000 0.249 367 D C -0.126 175.649 176.300 -0.874 0.000 1.313 367 D CA -0.275 53.047 54.000 -1.130 0.000 0.815 367 D CB 0.899 41.447 40.800 -0.420 0.000 1.077 367 D HN 0.119 nan 8.370 nan 0.000 0.492 368 V N 1.323 120.744 119.914 -0.822 0.000 2.740 368 V HA 0.020 4.266 4.120 0.209 0.000 0.303 368 V C 0.711 176.596 176.094 -0.348 0.000 1.054 368 V CA 0.656 62.316 62.300 -1.065 0.000 1.106 368 V CB 0.942 32.338 31.823 -0.712 0.000 0.957 368 V HN 0.340 nan 8.190 nan 0.000 0.486 369 D N 2.903 123.118 120.400 -0.308 0.000 2.945 369 D HA -0.219 4.547 4.640 0.209 0.000 0.225 369 D C 0.134 176.387 176.300 -0.078 0.000 1.158 369 D CA 1.219 55.239 54.000 0.034 0.000 0.805 369 D CB -1.556 39.351 40.800 0.178 0.000 1.098 369 D HN 0.867 nan 8.370 nan 0.000 0.426 370 H N 0.068 118.998 119.070 -0.233 0.000 2.975 370 H HA 0.147 4.833 4.556 0.216 0.000 0.303 370 H C -1.515 173.530 175.328 -0.472 0.000 1.023 370 H CA -0.437 55.525 56.048 -0.144 0.000 1.473 370 H CB 1.260 30.986 29.762 -0.060 0.000 1.498 370 H HN 0.135 nan 8.280 nan 0.000 0.549 371 P HA 0.078 nan 4.420 nan 0.000 0.249 371 P C 0.683 178.051 177.300 0.114 0.000 1.229 371 P CA 1.093 64.156 63.100 -0.061 0.000 0.788 371 P CB 0.504 32.198 31.700 -0.010 0.000 1.072 372 G N -0.224 108.779 108.800 0.337 0.000 2.143 372 G HA2 -0.172 3.914 3.960 0.209 0.000 0.249 372 G HA3 -0.172 3.914 3.960 0.209 0.000 0.249 372 G C 0.062 175.036 174.900 0.124 0.000 0.981 372 G CA 0.152 45.397 45.100 0.242 0.000 0.665 372 G HN 0.563 nan 8.290 nan 0.000 0.528 373 V N -2.081 117.873 119.914 0.067 0.000 3.074 373 V HA 0.959 5.204 4.120 0.209 0.000 0.314 373 V C 0.555 176.646 176.094 -0.005 0.000 1.117 373 V CA -0.166 62.069 62.300 -0.107 0.000 1.014 373 V CB 1.582 33.136 31.823 -0.448 0.000 1.057 373 V HN 1.410 nan 8.190 nan 0.000 0.438 374 S N 1.405 117.095 115.700 -0.016 0.000 2.603 374 S HA 0.269 4.864 4.470 0.209 0.000 0.268 374 S C 0.827 175.447 174.600 0.034 0.000 1.317 374 S CA -0.117 58.089 58.200 0.010 0.000 1.012 374 S CB 0.606 63.792 63.200 -0.025 0.000 0.926 374 S HN 0.814 nan 8.310 nan 0.000 0.539 375 N N 1.211 119.910 118.700 -0.001 0.000 2.060 375 N HA -0.207 4.658 4.740 0.209 0.000 0.195 375 N C 1.695 177.221 175.510 0.028 0.000 1.028 375 N CA 1.925 54.973 53.050 -0.003 0.000 0.861 375 N CB -0.808 37.672 38.487 -0.010 0.000 1.029 375 N HN 0.798 nan 8.380 nan 0.000 0.428 376 Q N -0.053 119.768 119.800 0.036 0.000 2.124 376 Q HA -0.026 4.440 4.340 0.209 0.000 0.202 376 Q C 1.858 177.888 176.000 0.049 0.000 0.977 376 Q CA 1.065 56.885 55.803 0.029 0.000 0.850 376 Q CB -0.535 28.213 28.738 0.018 0.000 0.901 376 Q HN 0.427 nan 8.270 nan 0.000 0.429 377 F N -0.219 119.702 119.950 -0.048 0.000 2.102 377 F HA -0.149 4.496 4.527 0.196 0.000 0.298 377 F C 1.523 177.301 175.800 -0.036 0.000 1.105 377 F CA 1.338 59.314 58.000 -0.040 0.000 1.239 377 F CB -0.116 38.860 39.000 -0.040 0.000 0.991 377 F HN 0.085 nan 8.300 nan 0.000 0.474 378 L N -0.168 121.157 121.223 0.171 0.000 2.083 378 L HA -0.233 4.232 4.340 0.209 0.000 0.209 378 L C 2.416 179.261 176.870 -0.041 0.000 1.083 378 L CA 1.294 56.167 54.840 0.055 0.000 0.752 378 L CB -0.705 41.381 42.059 0.045 0.000 0.899 378 L HN 0.213 nan 8.230 nan 0.000 0.433 379 I N -0.132 120.417 120.570 -0.035 0.000 2.202 379 I HA -0.256 4.039 4.170 0.209 0.000 0.242 379 I C 2.199 178.266 176.117 -0.084 0.000 1.091 379 I CA 1.072 62.344 61.300 -0.046 0.000 1.368 379 I CB -0.385 37.601 38.000 -0.024 0.000 1.058 379 I HN 0.305 nan 8.210 nan 0.000 0.410 380 N N 0.478 119.104 118.700 -0.123 0.000 2.223 380 N HA -0.151 4.715 4.740 0.209 0.000 0.185 380 N C 1.780 177.172 175.510 -0.197 0.000 1.016 380 N CA 2.005 54.961 53.050 -0.157 0.000 0.863 380 N CB -0.662 37.713 38.487 -0.187 0.000 0.983 380 N HN 0.463 nan 8.380 nan 0.000 0.429 381 T N -2.057 112.336 114.554 -0.269 0.000 3.148 381 T HA 0.067 4.542 4.350 0.209 0.000 0.253 381 T C 0.229 174.850 174.700 -0.132 0.000 1.134 381 T CA -0.199 61.756 62.100 -0.242 0.000 1.051 381 T CB -0.130 68.536 68.868 -0.337 0.000 0.959 381 T HN 0.030 nan 8.240 nan 0.000 0.525 382 N N 1.776 120.415 118.700 -0.102 0.000 2.735 382 N HA -0.155 4.710 4.740 0.209 0.000 0.248 382 N C 0.008 175.485 175.510 -0.055 0.000 1.083 382 N CA 0.958 53.968 53.050 -0.067 0.000 0.703 382 N CB -2.187 36.266 38.487 -0.057 0.000 1.005 382 N HN 0.917 nan 8.380 nan 0.000 0.550 383 S N -1.203 114.465 115.700 -0.054 0.000 2.563 383 S HA 0.032 4.627 4.470 0.209 0.000 0.284 383 S C 1.397 175.973 174.600 -0.040 0.000 1.331 383 S CA 0.029 58.207 58.200 -0.036 0.000 1.047 383 S CB 1.752 64.939 63.200 -0.021 0.000 0.859 383 S HN 0.399 nan 8.310 nan 0.000 0.514 384 E N 1.486 121.662 120.200 -0.041 0.000 2.130 384 E HA -0.183 4.293 4.350 0.209 0.000 0.196 384 E C 1.659 178.217 176.600 -0.070 0.000 0.998 384 E CA 1.272 57.641 56.400 -0.052 0.000 0.806 384 E CB -0.204 29.469 29.700 -0.045 0.000 0.738 384 E HN 0.800 nan 8.360 nan 0.000 0.459 385 L N 0.135 121.316 121.223 -0.070 0.000 2.017 385 L HA -0.183 4.282 4.340 0.209 0.000 0.208 385 L C 2.640 179.519 176.870 0.015 0.000 1.073 385 L CA 1.172 55.978 54.840 -0.056 0.000 0.745 385 L CB -0.456 41.530 42.059 -0.122 0.000 0.894 385 L HN 0.256 nan 8.230 nan 0.000 0.432 386 A N -0.362 122.456 122.820 -0.002 0.000 1.933 386 A HA -0.176 4.270 4.320 0.209 0.000 0.218 386 A C 2.221 179.804 177.584 -0.001 0.000 1.175 386 A CA 1.278 53.324 52.037 0.016 0.000 0.628 386 A CB -0.573 18.422 19.000 -0.008 0.000 0.814 386 A HN 0.370 nan 8.150 nan 0.000 0.444 387 L N -1.729 119.472 121.223 -0.036 0.000 2.056 387 L HA -0.183 4.283 4.340 0.209 0.000 0.207 387 L C 2.727 179.541 176.870 -0.093 0.000 1.078 387 L CA 1.684 56.492 54.840 -0.053 0.000 0.749 387 L CB -0.293 41.733 42.059 -0.055 0.000 0.901 387 L HN 0.510 nan 8.230 nan 0.000 0.433 388 M N -0.847 118.655 119.600 -0.164 0.000 2.117 388 M HA -0.241 4.364 4.480 0.209 0.000 0.262 388 M C 1.375 177.424 176.300 -0.418 0.000 1.065 388 M CA 1.954 57.049 55.300 -0.343 0.000 1.114 388 M CB -0.391 31.890 32.600 -0.530 0.000 1.361 388 M HN 0.147 nan 8.290 nan 0.000 0.408 389 Y N 0.289 120.577 120.300 -0.021 0.000 2.524 389 Y HA 0.286 4.948 4.550 0.186 0.000 0.266 389 Y C 0.316 176.207 175.900 -0.014 0.000 1.180 389 Y CA -0.608 57.484 58.100 -0.014 0.000 1.244 389 Y CB -0.086 38.363 38.460 -0.019 0.000 1.125 389 Y HN 0.296 nan 8.280 nan 0.000 0.524 390 N N 1.300 120.043 118.700 0.071 0.000 2.740 390 N HA -0.238 4.627 4.740 0.209 0.000 0.248 390 N C -0.757 174.782 175.510 0.049 0.000 1.062 390 N CA 1.475 54.552 53.050 0.044 0.000 0.704 390 N CB -1.286 37.225 38.487 0.041 0.000 0.968 390 N HN 0.530 nan 8.380 nan 0.000 0.547 391 D N -2.206 118.225 120.400 0.051 0.000 3.039 391 D HA -0.166 4.600 4.640 0.209 0.000 0.222 391 D C -0.730 175.590 176.300 0.034 0.000 1.179 391 D CA 1.564 55.584 54.000 0.034 0.000 0.880 391 D CB -1.420 39.388 40.800 0.014 0.000 1.115 391 D HN 0.494 nan 8.370 nan 0.000 0.416 392 S N -0.489 115.243 115.700 0.052 0.000 2.596 392 S HA 0.433 5.028 4.470 0.209 0.000 0.318 392 S C 0.346 174.951 174.600 0.009 0.000 1.097 392 S CA -0.517 57.703 58.200 0.034 0.000 1.080 392 S CB 2.105 65.331 63.200 0.044 0.000 0.991 392 S HN 0.140 nan 8.310 nan 0.000 0.471 393 S N 1.364 117.056 115.700 -0.013 0.000 3.491 393 S HA -0.141 4.454 4.470 0.209 0.000 0.371 393 S C 1.385 175.907 174.600 -0.131 0.000 0.980 393 S CA 0.428 58.597 58.200 -0.050 0.000 1.204 393 S CB -1.566 61.608 63.200 -0.044 0.000 0.915 393 S HN 0.635 nan 8.310 nan 0.000 0.482 394 V N 0.683 120.540 119.914 -0.096 0.000 2.233 394 V HA -0.247 3.998 4.120 0.209 0.000 0.247 394 V C 2.256 178.190 176.094 -0.267 0.000 1.050 394 V CA 2.455 64.687 62.300 -0.114 0.000 1.010 394 V CB -0.461 31.348 31.823 -0.023 0.000 0.637 394 V HN 0.688 nan 8.190 nan 0.000 0.444 395 L N -0.579 120.480 121.223 -0.273 0.000 2.093 395 L HA -0.183 4.283 4.340 0.209 0.000 0.208 395 L C 2.623 179.059 176.870 -0.723 0.000 1.085 395 L CA 1.435 55.972 54.840 -0.504 0.000 0.755 395 L CB -0.485 41.290 42.059 -0.474 0.000 0.904 395 L HN 0.365 nan 8.230 nan 0.000 0.435 396 E N -0.147 119.859 120.200 -0.323 0.000 2.072 396 E HA -0.159 4.317 4.350 0.209 0.000 0.191 396 E C 1.979 178.467 176.600 -0.187 0.000 0.985 396 E CA 0.799 57.137 56.400 -0.103 0.000 0.801 396 E CB -0.166 29.546 29.700 0.021 0.000 0.750 396 E HN 0.343 nan 8.360 nan 0.000 0.452 397 N N 0.029 118.517 118.700 -0.353 0.000 2.120 397 N HA -0.194 4.672 4.740 0.209 0.000 0.188 397 N C 1.803 177.045 175.510 -0.446 0.000 1.024 397 N CA 1.284 54.030 53.050 -0.506 0.000 0.852 397 N CB -0.296 37.528 38.487 -1.106 0.000 1.003 397 N HN 0.256 nan 8.380 nan 0.000 0.424 398 H N 0.960 119.668 119.070 -0.603 0.000 2.321 398 H HA -0.066 4.575 4.556 0.142 0.000 0.300 398 H C 1.849 177.080 175.328 -0.162 0.000 1.087 398 H CA 1.782 57.662 56.048 -0.281 0.000 1.319 398 H CB -0.178 29.424 29.762 -0.267 0.000 1.379 398 H HN 0.304 nan 8.280 nan 0.000 0.501 399 H N -0.016 118.951 119.070 -0.171 0.000 2.319 399 H HA -0.135 4.542 4.556 0.201 0.000 0.297 399 H C 2.677 177.889 175.328 -0.193 0.000 1.097 399 H CA 1.532 57.445 56.048 -0.225 0.000 1.285 399 H CB -0.669 29.008 29.762 -0.142 0.000 1.368 399 H HN 0.350 nan 8.280 nan 0.000 0.495 400 L N 0.097 121.332 121.223 0.021 0.000 1.994 400 L HA -0.167 4.298 4.340 0.209 0.000 0.208 400 L C 2.894 179.861 176.870 0.162 0.000 1.071 400 L CA 1.136 56.017 54.840 0.067 0.000 0.745 400 L CB -0.527 41.641 42.059 0.182 0.000 0.892 400 L HN 0.241 nan 8.230 nan 0.000 0.431 401 A N -0.578 122.320 122.820 0.129 0.000 1.902 401 A HA -0.162 4.284 4.320 0.209 0.000 0.217 401 A C 2.304 179.948 177.584 0.099 0.000 1.181 401 A CA 1.890 54.042 52.037 0.191 0.000 0.623 401 A CB -0.872 18.256 19.000 0.214 0.000 0.818 401 A HN 0.210 nan 8.150 nan 0.000 0.443 402 V N -0.031 119.822 119.914 -0.101 0.000 2.295 402 V HA -0.182 4.063 4.120 0.209 0.000 0.246 402 V C 2.850 178.896 176.094 -0.080 0.000 1.049 402 V CA 1.953 64.159 62.300 -0.157 0.000 1.024 402 V CB -1.559 30.058 31.823 -0.344 0.000 0.648 402 V HN 0.615 nan 8.190 nan 0.000 0.447 403 G N -0.527 108.212 108.800 -0.102 0.000 2.476 403 G HA2 -0.267 3.818 3.960 0.209 0.000 0.218 403 G HA3 -0.267 3.818 3.960 0.209 0.000 0.218 403 G C 1.440 176.409 174.900 0.115 0.000 1.164 403 G CA 1.109 46.153 45.100 -0.093 0.000 0.768 403 G HN 0.461 nan 8.290 nan 0.000 0.560 404 F N 0.907 121.003 119.950 0.245 0.000 2.163 404 F HA 0.172 4.823 4.527 0.206 0.000 0.297 404 F C 2.682 178.582 175.800 0.167 0.000 1.094 404 F CA 1.118 59.268 58.000 0.251 0.000 1.290 404 F CB -0.216 38.895 39.000 0.185 0.000 1.017 404 F HN 0.028 nan 8.300 nan 0.000 0.483 405 K N 0.320 120.889 120.400 0.282 0.000 2.103 405 K HA -0.141 4.304 4.320 0.209 0.000 0.207 405 K C 1.960 178.637 176.600 0.129 0.000 1.048 405 K CA 1.172 57.556 56.287 0.163 0.000 0.930 405 K CB -0.482 32.074 32.500 0.092 0.000 0.716 405 K HN 0.289 nan 8.250 nan 0.000 0.444 406 L N 0.967 122.262 121.223 0.120 0.000 2.265 406 L HA -0.149 4.317 4.340 0.209 0.000 0.215 406 L C 2.012 179.047 176.870 0.275 0.000 1.117 406 L CA 0.587 55.487 54.840 0.101 0.000 0.782 406 L CB -0.397 41.633 42.059 -0.049 0.000 0.914 406 L HN 0.190 nan 8.230 nan 0.000 0.441 407 L N -0.642 120.769 121.223 0.313 0.000 2.187 407 L HA -0.231 4.234 4.340 0.209 0.000 0.213 407 L C 2.282 179.220 176.870 0.113 0.000 1.100 407 L CA 1.170 56.106 54.840 0.160 0.000 0.765 407 L CB -0.403 41.712 42.059 0.093 0.000 0.904 407 L HN 0.380 nan 8.230 nan 0.000 0.437 408 Q N -0.532 119.337 119.800 0.116 0.000 2.451 408 Q HA 0.031 4.496 4.340 0.209 0.000 0.206 408 Q C 0.323 176.363 176.000 0.068 0.000 0.947 408 Q CA 0.076 55.927 55.803 0.080 0.000 0.937 408 Q CB 0.233 29.016 28.738 0.075 0.000 1.025 408 Q HN 0.533 nan 8.270 nan 0.000 0.511 409 E N 1.289 121.535 120.200 0.078 0.000 2.397 409 E HA 0.014 4.489 4.350 0.209 0.000 0.254 409 E C -0.292 176.343 176.600 0.057 0.000 1.231 409 E CA -0.314 56.124 56.400 0.062 0.000 0.954 409 E CB 0.484 30.220 29.700 0.059 0.000 1.024 409 E HN -0.043 nan 8.360 nan 0.000 0.481 410 E N 1.579 121.806 120.200 0.045 0.000 2.415 410 E HA -0.126 4.349 4.350 0.209 0.000 0.260 410 E C -0.242 176.380 176.600 0.036 0.000 1.016 410 E CA 0.594 57.016 56.400 0.036 0.000 0.924 410 E CB -0.275 29.442 29.700 0.028 0.000 0.961 410 E HN 0.604 nan 8.360 nan 0.000 0.459 411 N N 3.257 121.976 118.700 0.031 0.000 2.740 411 N HA -0.265 4.600 4.740 0.209 0.000 0.248 411 N C -0.512 175.021 175.510 0.038 0.000 1.062 411 N CA 0.475 53.541 53.050 0.027 0.000 0.704 411 N CB -1.097 37.402 38.487 0.020 0.000 0.968 411 N HN 0.508 nan 8.380 nan 0.000 0.547 412 C N -0.629 118.703 119.300 0.054 0.000 3.392 412 C HA 0.145 4.731 4.460 0.209 0.000 0.301 412 C C 0.646 175.636 174.990 -0.001 0.000 1.354 412 C CA -0.303 58.780 59.018 0.108 0.000 1.732 412 C CB -0.348 27.511 27.740 0.199 0.000 2.269 412 C HN 0.469 nan 8.230 nan 0.000 0.673 413 D N 2.133 122.506 120.400 -0.046 0.000 2.470 413 D HA 0.116 4.881 4.640 0.209 0.000 0.226 413 D C 1.305 177.474 176.300 -0.219 0.000 1.196 413 D CA -0.140 53.783 54.000 -0.129 0.000 0.979 413 D CB -0.079 40.701 40.800 -0.034 0.000 1.059 413 D HN 0.602 nan 8.370 nan 0.000 0.515 414 I N -0.928 119.350 120.570 -0.487 0.000 2.916 414 I HA -0.041 4.254 4.170 0.209 0.000 0.267 414 I C 0.438 176.296 176.117 -0.431 0.000 1.263 414 I CA 0.652 61.648 61.300 -0.506 0.000 1.471 414 I CB -0.301 37.279 38.000 -0.700 0.000 1.089 414 I HN 0.022 nan 8.210 nan 0.000 0.468 415 F N 2.070 121.935 119.950 -0.143 0.000 2.639 415 F HA 0.194 4.845 4.527 0.206 0.000 0.302 415 F C 2.272 178.037 175.800 -0.058 0.000 1.097 415 F CA -0.671 57.252 58.000 -0.128 0.000 1.294 415 F CB -0.677 38.204 39.000 -0.198 0.000 1.027 415 F HN 0.216 nan 8.300 nan 0.000 0.550 416 Q N -0.192 119.656 119.800 0.080 0.000 2.234 416 Q HA -0.184 4.281 4.340 0.209 0.000 0.206 416 Q C 0.614 176.659 176.000 0.076 0.000 0.980 416 Q CA 1.698 57.539 55.803 0.064 0.000 0.869 416 Q CB -0.375 28.383 28.738 0.032 0.000 0.912 416 Q HN 0.222 nan 8.270 nan 0.000 0.436 417 N N -0.028 118.732 118.700 0.100 0.000 2.230 417 N HA 0.182 5.047 4.740 0.209 0.000 0.202 417 N C -0.673 174.917 175.510 0.132 0.000 1.119 417 N CA -0.072 53.040 53.050 0.103 0.000 0.851 417 N CB 0.425 38.973 38.487 0.102 0.000 0.990 417 N HN 0.113 nan 8.380 nan 0.000 0.497 418 L N 1.096 122.405 121.223 0.143 0.000 2.452 418 L HA 0.127 4.593 4.340 0.209 0.000 0.267 418 L C 1.489 178.403 176.870 0.073 0.000 1.188 418 L CA 0.050 54.966 54.840 0.127 0.000 0.821 418 L CB 0.411 42.501 42.059 0.051 0.000 1.102 418 L HN 0.112 nan 8.230 nan 0.000 0.470 419 T N -1.140 113.453 114.554 0.065 0.000 2.828 419 T HA 0.144 4.620 4.350 0.209 0.000 0.290 419 T C 1.132 175.836 174.700 0.007 0.000 1.019 419 T CA -0.356 61.765 62.100 0.035 0.000 1.031 419 T CB 0.529 69.418 68.868 0.034 0.000 1.001 419 T HN 0.646 nan 8.240 nan 0.000 0.531 420 K N 0.862 121.261 120.400 -0.002 0.000 2.063 420 K HA -0.159 4.286 4.320 0.209 0.000 0.208 420 K C 2.726 179.305 176.600 -0.034 0.000 1.048 420 K CA 1.876 58.151 56.287 -0.020 0.000 0.928 420 K CB -0.842 31.649 32.500 -0.016 0.000 0.713 420 K HN 0.725 nan 8.250 nan 0.000 0.442 421 K N 1.014 121.400 120.400 -0.023 0.000 2.097 421 K HA -0.181 4.264 4.320 0.209 0.000 0.206 421 K C 1.985 178.563 176.600 -0.037 0.000 1.049 421 K CA 1.805 58.075 56.287 -0.028 0.000 0.933 421 K CB -0.773 31.719 32.500 -0.013 0.000 0.717 421 K HN 0.479 nan 8.250 nan 0.000 0.442 422 Q N -0.566 119.219 119.800 -0.024 0.000 2.079 422 Q HA -0.073 4.392 4.340 0.209 0.000 0.200 422 Q C 2.576 178.498 176.000 -0.130 0.000 0.974 422 Q CA 1.358 57.138 55.803 -0.040 0.000 0.840 422 Q CB -0.049 28.700 28.738 0.018 0.000 0.898 422 Q HN 0.523 nan 8.270 nan 0.000 0.430 423 R N 0.511 120.930 120.500 -0.134 0.000 2.091 423 R HA -0.173 4.292 4.340 0.209 0.000 0.238 423 R C 2.277 178.468 176.300 -0.181 0.000 1.136 423 R CA 1.519 57.501 56.100 -0.197 0.000 0.959 423 R CB -0.126 30.098 30.300 -0.126 0.000 0.856 423 R HN 0.377 nan 8.270 nan 0.000 0.437 424 Q N -0.449 119.275 119.800 -0.127 0.000 2.079 424 Q HA -0.121 4.344 4.340 0.209 0.000 0.200 424 Q C 2.237 178.168 176.000 -0.115 0.000 0.974 424 Q CA 1.639 57.371 55.803 -0.118 0.000 0.840 424 Q CB -0.083 28.599 28.738 -0.093 0.000 0.898 424 Q HN 0.184 nan 8.270 nan 0.000 0.430 425 S N 0.698 116.337 115.700 -0.101 0.000 2.355 425 S HA -0.127 4.469 4.470 0.209 0.000 0.222 425 S C 1.895 176.457 174.600 -0.064 0.000 1.031 425 S CA 0.848 59.003 58.200 -0.075 0.000 0.993 425 S CB -0.229 62.947 63.200 -0.040 0.000 0.859 425 S HN 0.399 nan 8.310 nan 0.000 0.453 426 L N 1.597 122.738 121.223 -0.137 0.000 2.012 426 L HA -0.075 4.391 4.340 0.209 0.000 0.210 426 L C 2.662 179.480 176.870 -0.086 0.000 1.073 426 L CA 2.009 56.739 54.840 -0.183 0.000 0.748 426 L CB -0.482 41.308 42.059 -0.448 0.000 0.891 426 L HN 0.314 nan 8.230 nan 0.000 0.431 427 R N -0.004 120.427 120.500 -0.115 0.000 2.083 427 R HA -0.266 4.199 4.340 0.209 0.000 0.237 427 R C 2.475 178.796 176.300 0.035 0.000 1.137 427 R CA 2.186 58.258 56.100 -0.048 0.000 0.951 427 R CB -0.287 29.860 30.300 -0.255 0.000 0.851 427 R HN 0.374 nan 8.270 nan 0.000 0.434 428 K N 0.046 120.442 120.400 -0.008 0.000 2.057 428 K HA -0.146 4.300 4.320 0.209 0.000 0.207 428 K C 2.139 178.821 176.600 0.136 0.000 1.049 428 K CA 1.848 58.155 56.287 0.033 0.000 0.931 428 K CB -0.029 32.446 32.500 -0.040 0.000 0.714 428 K HN 0.218 nan 8.250 nan 0.000 0.440 429 M N 0.193 119.887 119.600 0.157 0.000 2.132 429 M HA -0.149 4.457 4.480 0.209 0.000 0.263 429 M C 2.156 178.547 176.300 0.150 0.000 1.065 429 M CA 1.153 56.565 55.300 0.186 0.000 1.122 429 M CB -0.112 32.575 32.600 0.145 0.000 1.365 429 M HN -0.011 nan 8.290 nan 0.000 0.411 430 V N 0.988 121.015 119.914 0.188 0.000 2.287 430 V HA -0.279 3.966 4.120 0.209 0.000 0.248 430 V C 2.238 178.473 176.094 0.235 0.000 1.053 430 V CA 1.850 64.296 62.300 0.243 0.000 1.027 430 V CB -0.599 31.471 31.823 0.411 0.000 0.646 430 V HN 0.414 nan 8.190 nan 0.000 0.447 431 I N 0.086 120.822 120.570 0.277 0.000 2.163 431 I HA -0.263 4.032 4.170 0.209 0.000 0.243 431 I C 2.323 178.524 176.117 0.142 0.000 1.085 431 I CA 1.796 63.229 61.300 0.221 0.000 1.347 431 I CB -0.532 37.574 38.000 0.178 0.000 1.044 431 I HN 0.313 nan 8.210 nan 0.000 0.408 432 D N 0.803 121.282 120.400 0.132 0.000 2.144 432 D HA -0.137 4.628 4.640 0.209 0.000 0.199 432 D C 2.234 178.573 176.300 0.065 0.000 0.984 432 D CA 1.353 55.415 54.000 0.102 0.000 0.834 432 D CB -0.164 40.716 40.800 0.134 0.000 0.955 432 D HN 0.346 nan 8.370 nan 0.000 0.465 433 I N 0.178 120.787 120.570 0.064 0.000 2.163 433 I HA -0.210 4.086 4.170 0.209 0.000 0.240 433 I C 2.373 178.518 176.117 0.047 0.000 1.081 433 I CA 0.634 61.953 61.300 0.032 0.000 1.353 433 I CB -0.118 37.894 38.000 0.019 0.000 1.054 433 I HN -0.115 nan 8.210 nan 0.000 0.407 434 V N 0.917 120.879 119.914 0.080 0.000 2.453 434 V HA -0.218 4.027 4.120 0.209 0.000 0.247 434 V C 2.320 178.473 176.094 0.098 0.000 1.048 434 V CA 1.396 63.760 62.300 0.105 0.000 1.049 434 V CB -0.469 31.424 31.823 0.117 0.000 0.672 434 V HN 0.371 nan 8.190 nan 0.000 0.457 435 L N 0.287 121.555 121.223 0.075 0.000 2.191 435 L HA -0.104 4.361 4.340 0.209 0.000 0.212 435 L C 2.519 179.407 176.870 0.030 0.000 1.103 435 L CA 1.274 56.143 54.840 0.049 0.000 0.769 435 L CB -0.614 41.470 42.059 0.041 0.000 0.908 435 L HN 0.379 nan 8.230 nan 0.000 0.438 436 A N -0.296 122.533 122.820 0.015 0.000 2.167 436 A HA -0.103 4.343 4.320 0.209 0.000 0.214 436 A C 2.230 179.772 177.584 -0.069 0.000 1.151 436 A CA 1.370 53.382 52.037 -0.040 0.000 0.735 436 A CB -0.642 18.324 19.000 -0.056 0.000 0.802 436 A HN 0.493 nan 8.150 nan 0.000 0.467 437 T N -2.356 112.220 114.554 0.037 0.000 3.118 437 T HA -0.026 4.449 4.350 0.209 0.000 0.260 437 T C 0.547 175.337 174.700 0.149 0.000 1.139 437 T CA 0.440 62.618 62.100 0.129 0.000 1.085 437 T CB -0.437 68.572 68.868 0.236 0.000 0.934 437 T HN 0.302 nan 8.240 nan 0.000 0.518 438 D N 1.383 121.837 120.400 0.089 0.000 2.412 438 D HA 0.038 4.803 4.640 0.209 0.000 0.257 438 D C 1.196 177.551 176.300 0.092 0.000 1.217 438 D CA -0.275 53.780 54.000 0.091 0.000 0.897 438 D CB 0.639 41.469 40.800 0.051 0.000 1.132 438 D HN -0.022 nan 8.370 nan 0.000 0.493 439 M N 2.623 122.312 119.600 0.148 0.000 2.267 439 M HA -0.173 4.432 4.480 0.209 0.000 0.263 439 M C 2.031 178.424 176.300 0.155 0.000 1.063 439 M CA 0.903 56.315 55.300 0.185 0.000 1.090 439 M CB -1.214 31.496 32.600 0.184 0.000 1.392 439 M HN 0.529 nan 8.290 nan 0.000 0.422 440 S N -0.272 115.490 115.700 0.103 0.000 2.507 440 S HA -0.080 4.516 4.470 0.209 0.000 0.235 440 S C 1.537 176.179 174.600 0.070 0.000 0.988 440 S CA 0.713 58.962 58.200 0.083 0.000 0.944 440 S CB -0.122 63.111 63.200 0.055 0.000 0.762 440 S HN 0.397 nan 8.310 nan 0.000 0.526 441 K N 0.129 120.560 120.400 0.052 0.000 2.374 441 K HA 0.113 4.558 4.320 0.209 0.000 0.196 441 K C 1.423 178.015 176.600 -0.013 0.000 1.023 441 K CA 0.450 56.741 56.287 0.006 0.000 1.103 441 K CB -0.256 32.224 32.500 -0.034 0.000 0.848 441 K HN 0.665 nan 8.250 nan 0.000 0.528 442 H N 1.664 120.714 119.070 -0.033 0.000 2.321 442 H HA -0.033 4.648 4.556 0.208 0.000 0.300 442 H C 1.936 177.287 175.328 0.038 0.000 1.087 442 H CA 1.835 57.881 56.048 -0.004 0.000 1.319 442 H CB 0.203 30.060 29.762 0.158 0.000 1.379 442 H HN -0.106 nan 8.280 nan 0.000 0.501 443 M N 0.456 120.039 119.600 -0.029 0.000 2.117 443 M HA -0.145 4.460 4.480 0.209 0.000 0.262 443 M C 1.736 177.977 176.300 -0.099 0.000 1.065 443 M CA 1.206 56.462 55.300 -0.073 0.000 1.114 443 M CB -0.866 31.773 32.600 0.065 0.000 1.361 443 M HN 0.387 nan 8.290 nan 0.000 0.408 444 N N 0.444 119.108 118.700 -0.060 0.000 2.270 444 N HA -0.077 4.788 4.740 0.209 0.000 0.181 444 N C 1.697 177.161 175.510 -0.077 0.000 1.016 444 N CA 0.691 53.711 53.050 -0.050 0.000 0.870 444 N CB -0.384 38.089 38.487 -0.024 0.000 0.979 444 N HN 0.183 nan 8.380 nan 0.000 0.431 445 L N 0.582 121.733 121.223 -0.120 0.000 2.027 445 L HA -0.012 4.453 4.340 0.209 0.000 0.206 445 L C 1.994 178.793 176.870 -0.119 0.000 1.074 445 L CA 1.107 55.872 54.840 -0.124 0.000 0.745 445 L CB -0.773 41.174 42.059 -0.185 0.000 0.898 445 L HN 0.089 nan 8.230 nan 0.000 0.433 446 L N -0.329 120.771 121.223 -0.205 0.000 2.046 446 L HA -0.075 4.391 4.340 0.209 0.000 0.208 446 L C 2.508 179.328 176.870 -0.083 0.000 1.077 446 L CA 2.060 56.802 54.840 -0.163 0.000 0.747 446 L CB -1.120 40.764 42.059 -0.292 0.000 0.896 446 L HN 0.254 nan 8.230 nan 0.000 0.432 447 A N -0.644 122.130 122.820 -0.077 0.000 1.892 447 A HA -0.258 4.187 4.320 0.209 0.000 0.218 447 A C 2.005 179.573 177.584 -0.028 0.000 1.188 447 A CA 2.121 54.136 52.037 -0.037 0.000 0.631 447 A CB -0.935 18.049 19.000 -0.027 0.000 0.822 447 A HN 0.557 nan 8.150 nan 0.000 0.447 448 D N -0.782 119.600 120.400 -0.031 0.000 2.178 448 D HA -0.078 4.687 4.640 0.209 0.000 0.202 448 D C 1.777 178.067 176.300 -0.016 0.000 0.974 448 D CA 0.944 54.931 54.000 -0.021 0.000 0.841 448 D CB -0.300 40.488 40.800 -0.020 0.000 0.953 448 D HN 0.360 nan 8.370 nan 0.000 0.478 449 L N 1.071 122.285 121.223 -0.016 0.000 2.093 449 L HA -0.092 4.374 4.340 0.209 0.000 0.208 449 L C 1.862 178.726 176.870 -0.011 0.000 1.085 449 L CA 1.643 56.482 54.840 -0.001 0.000 0.755 449 L CB -0.155 41.917 42.059 0.022 0.000 0.904 449 L HN -0.169 nan 8.230 nan 0.000 0.435 450 K N -1.350 119.041 120.400 -0.014 0.000 2.057 450 K HA -0.114 4.331 4.320 0.209 0.000 0.206 450 K C 1.907 178.496 176.600 -0.019 0.000 1.050 450 K CA 1.775 58.053 56.287 -0.015 0.000 0.935 450 K CB -0.313 32.181 32.500 -0.010 0.000 0.715 450 K HN 0.353 nan 8.250 nan 0.000 0.439 451 T N 1.775 116.319 114.554 -0.017 0.000 2.746 451 T HA -0.169 4.306 4.350 0.209 0.000 0.267 451 T C 1.731 176.419 174.700 -0.021 0.000 1.039 451 T CA 1.415 63.505 62.100 -0.016 0.000 1.142 451 T CB -0.112 68.749 68.868 -0.012 0.000 0.866 451 T HN 0.281 nan 8.240 nan 0.000 0.444 452 M N 0.944 120.531 119.600 -0.022 0.000 2.108 452 M HA -0.107 4.498 4.480 0.209 0.000 0.261 452 M C 2.054 178.328 176.300 -0.042 0.000 1.066 452 M CA 1.586 56.868 55.300 -0.030 0.000 1.107 452 M CB -0.293 32.291 32.600 -0.027 0.000 1.356 452 M HN 0.059 nan 8.290 nan 0.000 0.406 453 V N 0.834 120.721 119.914 -0.045 0.000 2.515 453 V HA -0.234 4.011 4.120 0.209 0.000 0.250 453 V C 1.982 178.046 176.094 -0.050 0.000 1.058 453 V CA 2.068 64.333 62.300 -0.058 0.000 1.064 453 V CB -0.839 30.949 31.823 -0.059 0.000 0.675 453 V HN 0.552 nan 8.190 nan 0.000 0.461 454 E N 0.430 120.607 120.200 -0.038 0.000 2.077 454 E HA -0.159 4.317 4.350 0.209 0.000 0.193 454 E C 1.806 178.386 176.600 -0.033 0.000 0.989 454 E CA 1.734 58.114 56.400 -0.033 0.000 0.800 454 E CB -0.165 29.520 29.700 -0.024 0.000 0.746 454 E HN 0.741 nan 8.360 nan 0.000 0.452 455 T N -1.026 113.509 114.554 -0.032 0.000 3.243 455 T HA 0.176 4.651 4.350 0.209 0.000 0.264 455 T C 0.194 174.871 174.700 -0.038 0.000 1.000 455 T CA -0.537 61.545 62.100 -0.031 0.000 0.901 455 T CB -0.031 68.823 68.868 -0.024 0.000 1.083 455 T HN -0.111 nan 8.240 nan 0.000 0.559 456 K N 1.802 122.175 120.400 -0.046 0.000 2.491 456 K HA 0.371 4.817 4.320 0.209 0.000 0.279 456 K C 0.041 176.609 176.600 -0.053 0.000 1.026 456 K CA 0.278 56.531 56.287 -0.057 0.000 1.070 456 K CB 0.078 32.537 32.500 -0.068 0.000 0.887 456 K HN 0.491 nan 8.250 nan 0.000 0.481 457 K N 3.092 123.459 120.400 -0.056 0.000 2.221 457 K HA 0.484 4.929 4.320 0.209 0.000 0.258 457 K C -0.715 175.846 176.600 -0.064 0.000 0.944 457 K CA -0.449 55.807 56.287 -0.053 0.000 0.823 457 K CB 1.433 33.905 32.500 -0.047 0.000 1.113 457 K HN 0.604 nan 8.250 nan 0.000 0.431 458 V N -1.416 118.463 119.914 -0.058 0.000 2.960 458 V HA 0.845 5.091 4.120 0.209 0.000 0.315 458 V C 0.387 176.447 176.094 -0.057 0.000 1.087 458 V CA -0.045 62.217 62.300 -0.065 0.000 0.982 458 V CB 1.459 33.246 31.823 -0.060 0.000 1.039 458 V HN 1.162 nan 8.190 nan 0.000 0.437 459 T N -0.717 113.800 114.554 -0.062 0.000 2.788 459 T HA 0.270 4.745 4.350 0.209 0.000 0.280 459 T C 1.251 175.924 174.700 -0.045 0.000 0.984 459 T CA 0.519 62.587 62.100 -0.053 0.000 0.972 459 T CB 1.163 69.996 68.868 -0.059 0.000 1.039 459 T HN 1.043 nan 8.240 nan 0.000 0.530 460 S N 0.112 115.789 115.700 -0.038 0.000 2.419 460 S HA -0.121 4.474 4.470 0.209 0.000 0.233 460 S C 2.039 176.618 174.600 -0.034 0.000 1.016 460 S CA 1.422 59.602 58.200 -0.033 0.000 0.974 460 S CB -1.078 62.105 63.200 -0.028 0.000 0.786 460 S HN 0.895 nan 8.310 nan 0.000 0.492 461 S N -0.331 115.346 115.700 -0.039 0.000 2.607 461 S HA 0.307 4.903 4.470 0.209 0.000 0.224 461 S C 1.533 176.106 174.600 -0.045 0.000 0.969 461 S CA 0.861 59.037 58.200 -0.040 0.000 0.927 461 S CB -0.332 62.843 63.200 -0.042 0.000 0.772 461 S HN 1.044 nan 8.310 nan 0.000 0.533 462 G N -0.037 108.734 108.800 -0.048 0.000 2.176 462 G HA2 -0.234 3.852 3.960 0.209 0.000 0.253 462 G HA3 -0.234 3.852 3.960 0.209 0.000 0.253 462 G C 0.047 174.906 174.900 -0.067 0.000 0.979 462 G CA 0.068 45.136 45.100 -0.053 0.000 0.641 462 G HN 0.622 nan 8.290 nan 0.000 0.530 463 V N 1.546 121.416 119.914 -0.074 0.000 2.716 463 V HA 0.612 4.857 4.120 0.209 0.000 0.304 463 V C 1.153 177.181 176.094 -0.110 0.000 1.053 463 V CA -1.053 61.190 62.300 -0.095 0.000 0.984 463 V CB 1.562 33.328 31.823 -0.095 0.000 1.021 463 V HN 0.281 nan 8.190 nan 0.000 0.467 464 L N 3.772 124.913 121.223 -0.136 0.000 2.593 464 L HA -0.005 4.461 4.340 0.209 0.000 0.287 464 L C -0.113 176.670 176.870 -0.146 0.000 1.243 464 L CA 0.653 55.405 54.840 -0.146 0.000 0.890 464 L CB -0.206 41.745 42.059 -0.179 0.000 1.134 464 L HN 0.431 nan 8.230 nan 0.000 0.502 465 L N 5.790 126.943 121.223 -0.116 0.000 2.262 465 L HA 0.430 4.895 4.340 0.209 0.000 0.288 465 L C -0.734 176.077 176.870 -0.098 0.000 1.035 465 L CA 0.069 54.848 54.840 -0.101 0.000 0.820 465 L CB 0.429 42.444 42.059 -0.072 0.000 1.204 465 L HN 0.378 nan 8.230 nan 0.000 0.424 466 L N 5.431 126.585 121.223 -0.115 0.000 2.337 466 L HA 0.399 4.864 4.340 0.209 0.000 0.269 466 L C 0.312 177.150 176.870 -0.053 0.000 1.018 466 L CA -0.424 54.362 54.840 -0.090 0.000 0.876 466 L CB 1.210 43.188 42.059 -0.135 0.000 1.236 466 L HN 0.491 nan 8.230 nan 0.000 0.436 467 D N 1.548 121.931 120.400 -0.029 0.000 2.323 467 D HA -0.006 4.760 4.640 0.209 0.000 0.209 467 D C 0.223 176.533 176.300 0.017 0.000 0.973 467 D CA 0.769 54.762 54.000 -0.010 0.000 0.874 467 D CB 0.385 41.180 40.800 -0.009 0.000 0.930 467 D HN 0.679 nan 8.370 nan 0.000 0.521 468 N N -2.102 116.615 118.700 0.029 0.000 2.416 468 N HA 0.073 4.938 4.740 0.209 0.000 0.276 468 N C 0.211 175.780 175.510 0.099 0.000 1.261 468 N CA -0.843 52.248 53.050 0.069 0.000 0.790 468 N CB 0.922 39.444 38.487 0.059 0.000 1.554 468 N HN -0.283 nan 8.380 nan 0.000 0.481 469 Y N 1.012 121.332 120.300 0.033 0.000 2.165 469 Y HA -0.213 4.461 4.550 0.208 0.000 0.286 469 Y C 2.474 178.403 175.900 0.049 0.000 1.155 469 Y CA 2.289 60.417 58.100 0.046 0.000 1.164 469 Y CB -0.373 38.108 38.460 0.034 0.000 0.978 469 Y HN 0.728 nan 8.280 nan 0.000 0.513 470 S N -0.113 115.641 115.700 0.090 0.000 2.365 470 S HA -0.238 4.357 4.470 0.209 0.000 0.225 470 S C 1.738 176.297 174.600 -0.068 0.000 1.039 470 S CA 2.053 60.260 58.200 0.012 0.000 1.033 470 S CB -0.543 62.694 63.200 0.061 0.000 0.887 470 S HN 0.631 nan 8.310 nan 0.000 0.447 471 D N 0.438 120.817 120.400 -0.036 0.000 2.144 471 D HA 0.001 4.766 4.640 0.209 0.000 0.200 471 D C 2.343 178.630 176.300 -0.023 0.000 0.978 471 D CA 0.857 54.841 54.000 -0.027 0.000 0.833 471 D CB -0.275 40.514 40.800 -0.017 0.000 0.961 471 D HN 0.428 nan 8.370 nan 0.000 0.470 472 R N -0.013 120.463 120.500 -0.039 0.000 2.066 472 R HA -0.063 4.402 4.340 0.209 0.000 0.232 472 R C 2.239 178.525 176.300 -0.023 0.000 1.131 472 R CA 0.640 56.781 56.100 0.068 0.000 0.955 472 R CB -0.312 30.041 30.300 0.089 0.000 0.851 472 R HN 0.125 nan 8.270 nan 0.000 0.432 473 I N 1.295 121.659 120.570 -0.344 0.000 2.315 473 I HA -0.237 4.058 4.170 0.209 0.000 0.248 473 I C 2.487 178.515 176.117 -0.148 0.000 1.117 473 I CA 1.404 62.488 61.300 -0.361 0.000 1.404 473 I CB -0.307 37.296 38.000 -0.662 0.000 1.071 473 I HN 0.164 nan 8.210 nan 0.000 0.419 474 Q N -0.147 119.591 119.800 -0.103 0.000 2.061 474 Q HA -0.199 4.266 4.340 0.209 0.000 0.204 474 Q C 2.163 178.185 176.000 0.036 0.000 0.984 474 Q CA 2.616 58.402 55.803 -0.028 0.000 0.846 474 Q CB -0.165 28.562 28.738 -0.018 0.000 0.902 474 Q HN 0.393 nan 8.270 nan 0.000 0.421 475 V N 1.076 121.043 119.914 0.089 0.000 2.332 475 V HA -0.292 3.954 4.120 0.209 0.000 0.248 475 V C 2.363 178.567 176.094 0.183 0.000 1.055 475 V CA 1.759 64.187 62.300 0.214 0.000 1.038 475 V CB -0.527 31.489 31.823 0.321 0.000 0.651 475 V HN 0.416 nan 8.190 nan 0.000 0.450 476 L N -0.810 120.430 121.223 0.028 0.000 2.093 476 L HA -0.207 4.258 4.340 0.209 0.000 0.208 476 L C 2.664 179.489 176.870 -0.076 0.000 1.085 476 L CA 1.464 56.235 54.840 -0.116 0.000 0.755 476 L CB -0.566 41.337 42.059 -0.259 0.000 0.904 476 L HN 0.376 nan 8.230 nan 0.000 0.435 477 Q N -0.138 119.635 119.800 -0.045 0.000 2.020 477 Q HA -0.190 4.276 4.340 0.209 0.000 0.202 477 Q C 2.064 178.048 176.000 -0.026 0.000 0.982 477 Q CA 1.540 57.320 55.803 -0.037 0.000 0.838 477 Q CB -0.162 28.556 28.738 -0.034 0.000 0.899 477 Q HN 0.506 nan 8.270 nan 0.000 0.423 478 N N 0.436 119.139 118.700 0.005 0.000 2.223 478 N HA -0.166 4.699 4.740 0.209 0.000 0.185 478 N C 1.767 177.143 175.510 -0.225 0.000 1.016 478 N CA 1.062 54.115 53.050 0.004 0.000 0.863 478 N CB -0.150 38.406 38.487 0.114 0.000 0.983 478 N HN 0.299 nan 8.380 nan 0.000 0.429 479 M N 0.869 120.305 119.600 -0.275 0.000 2.086 479 M HA -0.134 4.472 4.480 0.209 0.000 0.261 479 M C 1.821 177.857 176.300 -0.439 0.000 1.067 479 M CA 1.443 56.367 55.300 -0.626 0.000 1.116 479 M CB 0.054 32.488 32.600 -0.277 0.000 1.348 479 M HN -0.134 nan 8.290 nan 0.000 0.407 480 V N -0.316 119.458 119.914 -0.235 0.000 2.453 480 V HA -0.255 3.990 4.120 0.209 0.000 0.247 480 V C 2.331 178.327 176.094 -0.162 0.000 1.048 480 V CA 2.127 64.311 62.300 -0.192 0.000 1.049 480 V CB -1.261 30.475 31.823 -0.146 0.000 0.672 480 V HN 0.587 nan 8.190 nan 0.000 0.457 481 H N -0.116 118.823 119.070 -0.218 0.000 2.352 481 H HA -0.201 4.479 4.556 0.207 0.000 0.299 481 H C 2.261 177.449 175.328 -0.232 0.000 1.097 481 H CA 2.193 58.145 56.048 -0.160 0.000 1.311 481 H CB -0.613 29.088 29.762 -0.102 0.000 1.377 481 H HN 0.423 nan 8.280 nan 0.000 0.504 482 C N 0.204 119.192 119.300 -0.519 0.000 2.432 482 C HA -0.037 4.548 4.460 0.209 0.000 0.277 482 C C 3.126 177.952 174.990 -0.272 0.000 1.249 482 C CA 1.065 59.598 59.018 -0.809 0.000 1.725 482 C CB -1.368 25.406 27.740 -1.610 0.000 2.028 482 C HN 0.773 nan 8.230 nan 0.000 0.477 483 A N 0.263 122.963 122.820 -0.201 0.000 1.933 483 A HA -0.232 4.213 4.320 0.209 0.000 0.218 483 A C 1.857 179.386 177.584 -0.093 0.000 1.175 483 A CA 2.286 54.303 52.037 -0.033 0.000 0.628 483 A CB -0.691 18.250 19.000 -0.099 0.000 0.814 483 A HN 0.567 nan 8.150 nan 0.000 0.444 484 D N -0.191 120.126 120.400 -0.138 0.000 2.144 484 D HA -0.076 4.689 4.640 0.209 0.000 0.199 484 D C 1.107 177.443 176.300 0.061 0.000 0.984 484 D CA 0.923 54.903 54.000 -0.034 0.000 0.834 484 D CB -0.120 40.690 40.800 0.017 0.000 0.955 484 D HN 0.390 nan 8.370 nan 0.000 0.465 485 L N 0.510 121.726 121.223 -0.012 0.000 2.978 485 L HA 0.212 4.677 4.340 0.209 0.000 0.239 485 L C 1.280 178.281 176.870 0.219 0.000 1.293 485 L CA -0.020 54.855 54.840 0.058 0.000 1.085 485 L CB 0.132 42.111 42.059 -0.132 0.000 1.432 485 L HN 0.024 nan 8.230 nan 0.000 0.512 486 S N -3.101 112.705 115.700 0.177 0.000 2.535 486 S HA -0.005 4.590 4.470 0.209 0.000 0.214 486 S C 1.207 175.763 174.600 -0.075 0.000 0.980 486 S CA -0.154 58.176 58.200 0.216 0.000 0.907 486 S CB -0.158 63.189 63.200 0.244 0.000 0.790 486 S HN 0.505 nan 8.310 nan 0.000 0.510 487 N N 3.015 121.640 118.700 -0.125 0.000 2.061 487 N HA -0.064 4.802 4.740 0.209 0.000 0.193 487 N C -1.317 173.983 175.510 -0.349 0.000 1.030 487 N CA 1.590 54.552 53.050 -0.146 0.000 0.856 487 N CB -0.892 37.599 38.487 0.006 0.000 1.023 487 N HN 0.429 nan 8.380 nan 0.000 0.424 488 P HA -0.060 nan 4.420 nan 0.000 0.230 488 P C 0.977 177.927 177.300 -0.584 0.000 1.158 488 P CA 1.146 63.482 63.100 -1.273 0.000 0.769 488 P CB -0.049 31.212 31.700 -0.732 0.000 0.807 489 T N -4.943 109.385 114.554 -0.376 0.000 3.107 489 T HA 0.135 4.611 4.350 0.209 0.000 0.249 489 T C 0.876 175.587 174.700 0.019 0.000 1.096 489 T CA -0.017 61.935 62.100 -0.247 0.000 1.012 489 T CB -0.281 68.275 68.868 -0.519 0.000 0.977 489 T HN -0.158 nan 8.240 nan 0.000 0.527 490 K N 2.005 122.383 120.400 -0.037 0.000 2.098 490 K HA 0.442 4.888 4.320 0.209 0.000 0.244 490 K C -2.797 173.855 176.600 0.087 0.000 1.014 490 K CA -2.782 53.509 56.287 0.008 0.000 0.917 490 K CB 0.075 32.561 32.500 -0.023 0.000 1.072 490 K HN 0.022 nan 8.250 nan 0.000 0.477 491 P HA -0.083 nan 4.420 nan 0.000 0.261 491 P C 0.901 178.252 177.300 0.085 0.000 1.173 491 P CA 0.048 63.197 63.100 0.082 0.000 0.760 491 P CB 0.329 32.078 31.700 0.081 0.000 0.783 492 L N 3.715 124.951 121.223 0.021 0.000 2.051 492 L HA -0.259 4.207 4.340 0.209 0.000 0.214 492 L C 2.211 179.002 176.870 -0.131 0.000 1.076 492 L CA 1.963 56.758 54.840 -0.075 0.000 0.758 492 L CB -1.003 40.853 42.059 -0.338 0.000 0.890 492 L HN 0.446 nan 8.230 nan 0.000 0.433 493 Q N -0.673 119.055 119.800 -0.119 0.000 2.181 493 Q HA -0.206 4.259 4.340 0.209 0.000 0.205 493 Q C 2.218 178.172 176.000 -0.076 0.000 0.980 493 Q CA 1.991 57.715 55.803 -0.133 0.000 0.862 493 Q CB -0.123 28.553 28.738 -0.102 0.000 0.905 493 Q HN 0.634 nan 8.270 nan 0.000 0.429 494 L N -0.614 120.638 121.223 0.049 0.000 2.068 494 L HA -0.142 4.323 4.340 0.209 0.000 0.204 494 L C 2.478 179.505 176.870 0.262 0.000 1.076 494 L CA 0.910 55.838 54.840 0.147 0.000 0.753 494 L CB -0.717 41.492 42.059 0.250 0.000 0.910 494 L HN 0.211 nan 8.230 nan 0.000 0.439 495 Y N 1.542 121.951 120.300 0.181 0.000 2.114 495 Y HA -0.269 4.406 4.550 0.208 0.000 0.282 495 Y C 2.693 178.726 175.900 0.222 0.000 1.165 495 Y CA 1.522 59.790 58.100 0.280 0.000 1.148 495 Y CB -0.441 38.142 38.460 0.205 0.000 0.972 495 Y HN 0.044 nan 8.280 nan 0.000 0.504 496 R N -0.109 120.390 120.500 -0.002 0.000 2.120 496 R HA -0.181 4.284 4.340 0.209 0.000 0.234 496 R C 2.249 178.494 176.300 -0.092 0.000 1.123 496 R CA 1.617 57.645 56.100 -0.120 0.000 0.975 496 R CB -0.344 29.787 30.300 -0.282 0.000 0.866 496 R HN 0.561 nan 8.270 nan 0.000 0.446 497 Q N -0.770 118.914 119.800 -0.193 0.000 2.119 497 Q HA -0.173 4.292 4.340 0.209 0.000 0.201 497 Q C 1.779 177.626 176.000 -0.254 0.000 0.972 497 Q CA 1.441 57.000 55.803 -0.406 0.000 0.847 497 Q CB -0.080 28.122 28.738 -0.893 0.000 0.903 497 Q HN 0.468 nan 8.270 nan 0.000 0.433 498 W N 0.327 121.714 121.300 0.145 0.000 2.381 498 W HA -0.134 4.649 4.660 0.205 0.000 0.301 498 W C 2.426 179.026 176.519 0.136 0.000 1.205 498 W CA 1.041 58.539 57.345 0.255 0.000 1.285 498 W CB -0.278 29.404 29.460 0.369 0.000 1.133 498 W HN 0.064 nan 8.180 nan 0.000 0.521 499 T N 0.156 114.873 114.554 0.271 0.000 2.684 499 T HA -0.222 4.253 4.350 0.209 0.000 0.267 499 T C 1.020 175.693 174.700 -0.044 0.000 1.036 499 T CA 1.847 63.967 62.100 0.033 0.000 1.148 499 T CB -0.572 68.280 68.868 -0.026 0.000 0.863 499 T HN 0.027 nan 8.240 nan 0.000 0.436 500 D N 0.801 121.187 120.400 -0.023 0.000 2.123 500 D HA -0.045 4.720 4.640 0.209 0.000 0.196 500 D C 2.406 178.671 176.300 -0.058 0.000 0.992 500 D CA 0.983 54.950 54.000 -0.056 0.000 0.833 500 D CB -0.217 40.532 40.800 -0.085 0.000 0.954 500 D HN 0.337 nan 8.370 nan 0.000 0.455 501 R N -0.239 120.262 120.500 0.002 0.000 2.075 501 R HA -0.035 4.430 4.340 0.209 0.000 0.232 501 R C 2.268 178.582 176.300 0.022 0.000 1.126 501 R CA 0.489 56.631 56.100 0.069 0.000 0.963 501 R CB -0.309 30.115 30.300 0.206 0.000 0.858 501 R HN 0.133 nan 8.270 nan 0.000 0.435 502 I N 0.548 121.066 120.570 -0.086 0.000 2.394 502 I HA -0.213 4.083 4.170 0.209 0.000 0.251 502 I C 1.790 177.529 176.117 -0.631 0.000 1.136 502 I CA 1.466 62.450 61.300 -0.528 0.000 1.425 502 I CB 0.036 37.459 38.000 -0.963 0.000 1.079 502 I HN 0.105 nan 8.210 nan 0.000 0.425 503 M N -0.383 118.903 119.600 -0.522 0.000 2.200 503 M HA -0.134 4.471 4.480 0.209 0.000 0.265 503 M C 2.192 178.152 176.300 -0.568 0.000 1.066 503 M CA 1.335 56.209 55.300 -0.709 0.000 1.127 503 M CB -1.444 30.772 32.600 -0.640 0.000 1.379 503 M HN 0.359 nan 8.290 nan 0.000 0.420 504 E N 0.456 120.528 120.200 -0.214 0.000 2.058 504 E HA -0.252 4.223 4.350 0.209 0.000 0.194 504 E C 1.966 178.582 176.600 0.026 0.000 0.997 504 E CA 1.634 58.024 56.400 -0.016 0.000 0.801 504 E CB 0.024 29.734 29.700 0.017 0.000 0.746 504 E HN 0.584 nan 8.360 nan 0.000 0.450 505 E N -0.730 119.475 120.200 0.010 0.000 2.031 505 E HA -0.187 4.288 4.350 0.209 0.000 0.193 505 E C 1.893 178.600 176.600 0.179 0.000 0.994 505 E CA 1.172 57.633 56.400 0.102 0.000 0.800 505 E CB -0.145 29.631 29.700 0.128 0.000 0.752 505 E HN 0.239 nan 8.360 nan 0.000 0.447 506 F N 0.159 120.005 119.950 -0.173 0.000 2.095 506 F HA -0.188 4.462 4.527 0.206 0.000 0.298 506 F C 2.130 177.907 175.800 -0.038 0.000 1.104 506 F CA 0.987 58.885 58.000 -0.170 0.000 1.232 506 F CB -0.848 37.963 39.000 -0.315 0.000 0.987 506 F HN 0.128 nan 8.300 nan 0.000 0.475 507 F N -0.331 119.704 119.950 0.142 0.000 2.171 507 F HA -0.127 4.525 4.527 0.208 0.000 0.300 507 F C 2.544 178.346 175.800 0.003 0.000 1.090 507 F CA 0.850 58.871 58.000 0.036 0.000 1.293 507 F CB -1.111 37.890 39.000 0.001 0.000 1.013 507 F HN -0.125 nan 8.300 nan 0.000 0.486 508 R N 0.836 121.451 120.500 0.192 0.000 2.081 508 R HA -0.192 4.274 4.340 0.209 0.000 0.235 508 R C 2.202 178.517 176.300 0.024 0.000 1.131 508 R CA 1.593 57.747 56.100 0.090 0.000 0.960 508 R CB -0.833 29.508 30.300 0.067 0.000 0.856 508 R HN 0.419 nan 8.270 nan 0.000 0.436 509 Q N -0.860 118.931 119.800 -0.015 0.000 2.084 509 Q HA -0.117 4.349 4.340 0.209 0.000 0.202 509 Q C 1.870 177.848 176.000 -0.035 0.000 0.978 509 Q CA 1.953 57.673 55.803 -0.139 0.000 0.844 509 Q CB -0.403 28.206 28.738 -0.216 0.000 0.898 509 Q HN 0.443 nan 8.270 nan 0.000 0.426 510 G N 0.485 109.308 108.800 0.039 0.000 2.442 510 G HA2 -0.276 3.809 3.960 0.209 0.000 0.219 510 G HA3 -0.276 3.809 3.960 0.209 0.000 0.219 510 G C 0.910 175.851 174.900 0.068 0.000 1.141 510 G CA 1.067 46.210 45.100 0.072 0.000 0.763 510 G HN 0.385 nan 8.290 nan 0.000 0.554 511 D N 0.264 120.699 120.400 0.057 0.000 2.117 511 D HA -0.044 4.721 4.640 0.209 0.000 0.197 511 D C 2.694 179.036 176.300 0.069 0.000 0.987 511 D CA 0.547 54.577 54.000 0.050 0.000 0.829 511 D CB -0.179 40.645 40.800 0.040 0.000 0.961 511 D HN 0.222 nan 8.370 nan 0.000 0.460 512 R N 0.605 121.147 120.500 0.070 0.000 2.073 512 R HA -0.082 4.383 4.340 0.209 0.000 0.234 512 R C 2.213 178.637 176.300 0.207 0.000 1.134 512 R CA 0.928 57.102 56.100 0.123 0.000 0.952 512 R CB -0.273 30.070 30.300 0.072 0.000 0.850 512 R HN 0.363 nan 8.270 nan 0.000 0.433 513 E N 0.247 120.585 120.200 0.230 0.000 2.058 513 E HA -0.214 4.261 4.350 0.209 0.000 0.194 513 E C 2.148 178.819 176.600 0.119 0.000 0.997 513 E CA 1.098 57.628 56.400 0.215 0.000 0.801 513 E CB -0.118 29.695 29.700 0.190 0.000 0.746 513 E HN 0.204 nan 8.360 nan 0.000 0.450 514 R N 1.208 121.767 120.500 0.098 0.000 2.083 514 R HA -0.204 4.261 4.340 0.209 0.000 0.237 514 R C 2.361 178.701 176.300 0.067 0.000 1.137 514 R CA 1.979 58.125 56.100 0.076 0.000 0.951 514 R CB -0.153 30.195 30.300 0.080 0.000 0.851 514 R HN 0.283 nan 8.270 nan 0.000 0.434 515 E N -0.079 120.165 120.200 0.073 0.000 2.204 515 E HA -0.219 4.256 4.350 0.209 0.000 0.195 515 E C 1.606 178.238 176.600 0.054 0.000 0.990 515 E CA 1.053 57.489 56.400 0.061 0.000 0.821 515 E CB -0.110 29.627 29.700 0.063 0.000 0.750 515 E HN 0.345 nan 8.360 nan 0.000 0.477 516 R N -0.087 120.452 120.500 0.065 0.000 2.297 516 R HA 0.123 4.589 4.340 0.209 0.000 0.197 516 R C 1.057 177.370 176.300 0.023 0.000 0.943 516 R CA 0.478 56.603 56.100 0.043 0.000 1.038 516 R CB 0.408 30.736 30.300 0.047 0.000 0.957 516 R HN 0.387 nan 8.270 nan 0.000 0.484 517 G N 1.207 110.025 108.800 0.030 0.000 2.147 517 G HA2 -0.304 3.782 3.960 0.209 0.000 0.244 517 G HA3 -0.304 3.782 3.960 0.209 0.000 0.244 517 G C 0.114 175.021 174.900 0.012 0.000 1.005 517 G CA 0.126 45.238 45.100 0.019 0.000 0.713 517 G HN 0.159 nan 8.290 nan 0.000 0.515 518 M N 0.159 119.771 119.600 0.020 0.000 2.291 518 M HA 0.401 5.007 4.480 0.209 0.000 0.324 518 M C 0.717 177.032 176.300 0.026 0.000 1.148 518 M CA -0.453 54.852 55.300 0.010 0.000 1.104 518 M CB 0.684 33.286 32.600 0.004 0.000 1.483 518 M HN 0.190 nan 8.290 nan 0.000 0.467 519 E N 1.458 121.669 120.200 0.017 0.000 2.414 519 E HA 0.115 4.590 4.350 0.209 0.000 0.263 519 E C -0.944 175.680 176.600 0.040 0.000 1.000 519 E CA 0.080 56.495 56.400 0.024 0.000 0.914 519 E CB 0.446 30.154 29.700 0.014 0.000 0.948 519 E HN 0.401 nan 8.360 nan 0.000 0.444 520 I N 2.687 123.283 120.570 0.044 0.000 2.416 520 I HA 0.007 4.303 4.170 0.209 0.000 0.288 520 I C 0.543 176.680 176.117 0.032 0.000 1.051 520 I CA -0.142 61.189 61.300 0.051 0.000 1.375 520 I CB 0.992 39.027 38.000 0.058 0.000 1.407 520 I HN 0.405 nan 8.210 nan 0.000 0.516 521 S N 7.291 123.000 115.700 0.015 0.000 2.576 521 S HA 0.131 4.726 4.470 0.209 0.000 0.272 521 S C -2.164 172.419 174.600 -0.028 0.000 1.352 521 S CA -0.789 57.395 58.200 -0.026 0.000 1.021 521 S CB 0.058 63.207 63.200 -0.086 0.000 0.887 521 S HN 0.413 nan 8.310 nan 0.000 0.542 522 P HA 0.060 nan 4.420 nan 0.000 0.262 522 P C 0.233 177.540 177.300 0.012 0.000 1.182 522 P CA 0.675 63.776 63.100 0.001 0.000 0.761 522 P CB -0.033 31.666 31.700 -0.002 0.000 0.795 523 M N -0.123 119.530 119.600 0.089 0.000 2.943 523 M HA -0.243 4.362 4.480 0.209 0.000 0.198 523 M C 0.133 176.586 176.300 0.255 0.000 0.606 523 M CA 0.610 56.018 55.300 0.180 0.000 0.744 523 M CB -2.610 30.123 32.600 0.221 0.000 2.671 523 M HN 0.343 nan 8.290 nan 0.000 0.342 524 C N -0.139 119.267 119.300 0.176 0.000 3.038 524 C HA 0.195 4.780 4.460 0.209 0.000 0.279 524 C C 0.925 176.103 174.990 0.314 0.000 1.276 524 C CA -0.186 58.970 59.018 0.231 0.000 1.697 524 C CB -0.296 27.452 27.740 0.014 0.000 2.032 524 C HN 0.445 nan 8.230 nan 0.000 0.636 525 D N 1.775 122.307 120.400 0.220 0.000 2.411 525 D HA 0.085 4.850 4.640 0.209 0.000 0.225 525 D C 1.327 177.545 176.300 -0.137 0.000 1.156 525 D CA -0.003 54.028 54.000 0.052 0.000 0.874 525 D CB 0.668 41.505 40.800 0.061 0.000 1.034 525 D HN 0.493 nan 8.370 nan 0.000 0.502 526 K N 3.055 123.089 120.400 -0.609 0.000 2.360 526 K HA -0.158 4.288 4.320 0.209 0.000 0.201 526 K C 0.608 176.806 176.600 -0.670 0.000 1.046 526 K CA 0.998 56.529 56.287 -1.260 0.000 0.945 526 K CB -0.025 31.630 32.500 -1.408 0.000 0.750 526 K HN 0.414 nan 8.250 nan 0.000 0.464 527 H N 0.739 119.677 119.070 -0.221 0.000 2.544 527 H HA 0.170 4.852 4.556 0.210 0.000 0.269 527 H C 0.117 175.405 175.328 -0.067 0.000 0.970 527 H CA 0.351 56.326 56.048 -0.121 0.000 1.219 527 H CB 0.358 30.074 29.762 -0.078 0.000 1.421 527 H HN 0.297 nan 8.280 nan 0.000 0.555 528 N N 0.812 119.537 118.700 0.043 0.000 2.672 528 N HA 0.328 5.194 4.740 0.209 0.000 0.295 528 N C -0.742 174.809 175.510 0.068 0.000 1.924 528 N CA -0.017 53.066 53.050 0.056 0.000 0.851 528 N CB 1.670 40.195 38.487 0.064 0.000 1.281 528 N HN 0.060 nan 8.380 nan 0.000 0.494 529 A N 0.137 122.995 122.820 0.064 0.000 2.312 529 A HA 0.671 5.117 4.320 0.209 0.000 0.328 529 A C 0.245 177.910 177.584 0.135 0.000 1.158 529 A CA -0.364 51.768 52.037 0.158 0.000 0.821 529 A CB 0.897 20.037 19.000 0.233 0.000 1.170 529 A HN 0.133 nan 8.150 nan 0.000 0.490 530 S N 1.681 117.468 115.700 0.145 0.000 2.128 530 S HA 0.208 4.803 4.470 0.209 0.000 0.157 530 S C 1.027 175.692 174.600 0.108 0.000 1.650 530 S CA -0.475 57.792 58.200 0.112 0.000 1.269 530 S CB 0.585 63.839 63.200 0.090 0.000 1.227 530 S HN 0.523 nan 8.310 nan 0.000 0.405 531 V N 1.853 121.843 119.914 0.128 0.000 2.282 531 V HA -0.241 4.004 4.120 0.209 0.000 0.249 531 V C 2.157 178.286 176.094 0.058 0.000 1.057 531 V CA 2.081 64.430 62.300 0.081 0.000 1.032 531 V CB -0.384 31.509 31.823 0.117 0.000 0.645 531 V HN 0.543 nan 8.190 nan 0.000 0.447 532 E N -0.049 120.231 120.200 0.132 0.000 2.046 532 E HA -0.168 4.307 4.350 0.209 0.000 0.190 532 E C 2.202 178.880 176.600 0.129 0.000 0.982 532 E CA 1.111 57.637 56.400 0.209 0.000 0.800 532 E CB -0.307 29.528 29.700 0.225 0.000 0.756 532 E HN 0.539 nan 8.360 nan 0.000 0.449 533 K N 0.326 120.790 120.400 0.105 0.000 2.148 533 K HA -0.028 4.418 4.320 0.209 0.000 0.204 533 K C 1.976 178.636 176.600 0.102 0.000 1.050 533 K CA 1.179 57.527 56.287 0.102 0.000 0.942 533 K CB 0.026 32.580 32.500 0.091 0.000 0.724 533 K HN -0.027 nan 8.250 nan 0.000 0.446 534 S N 0.729 116.474 115.700 0.075 0.000 2.402 534 S HA -0.089 4.506 4.470 0.209 0.000 0.229 534 S C 1.725 176.373 174.600 0.080 0.000 1.021 534 S CA 0.771 59.013 58.200 0.070 0.000 0.974 534 S CB -0.096 63.121 63.200 0.027 0.000 0.800 534 S HN 0.328 nan 8.310 nan 0.000 0.484 535 Q N 0.742 120.537 119.800 -0.008 0.000 2.119 535 Q HA 0.014 4.479 4.340 0.209 0.000 0.201 535 Q C 2.376 178.461 176.000 0.141 0.000 0.972 535 Q CA 0.931 56.725 55.803 -0.016 0.000 0.847 535 Q CB -0.714 27.693 28.738 -0.551 0.000 0.903 535 Q HN 0.413 nan 8.270 nan 0.000 0.433 536 V N 0.075 120.065 119.914 0.127 0.000 2.358 536 V HA -0.161 4.084 4.120 0.209 0.000 0.246 536 V C 2.257 178.455 176.094 0.175 0.000 1.047 536 V CA 1.895 64.291 62.300 0.160 0.000 1.035 536 V CB -1.044 30.869 31.823 0.149 0.000 0.658 536 V HN 0.421 nan 8.190 nan 0.000 0.452 537 G N -0.929 108.006 108.800 0.225 0.000 2.408 537 G HA2 -0.284 3.801 3.960 0.209 0.000 0.217 537 G HA3 -0.284 3.801 3.960 0.209 0.000 0.217 537 G C 1.530 176.671 174.900 0.403 0.000 1.150 537 G CA 0.811 46.120 45.100 0.347 0.000 0.776 537 G HN 0.449 nan 8.290 nan 0.000 0.542 538 F N 1.642 121.680 119.950 0.146 0.000 2.095 538 F HA -0.027 4.626 4.527 0.210 0.000 0.298 538 F C 2.435 178.302 175.800 0.112 0.000 1.104 538 F CA 0.948 59.012 58.000 0.106 0.000 1.232 538 F CB -0.378 38.644 39.000 0.037 0.000 0.987 538 F HN 0.114 nan 8.300 nan 0.000 0.475 539 I N 0.169 120.752 120.570 0.021 0.000 2.142 539 I HA -0.320 3.976 4.170 0.209 0.000 0.240 539 I C 2.097 178.207 176.117 -0.011 0.000 1.078 539 I CA 1.740 63.002 61.300 -0.064 0.000 1.343 539 I CB -0.628 37.399 38.000 0.044 0.000 1.046 539 I HN 0.060 nan 8.210 nan 0.000 0.405 540 D N -0.071 120.323 120.400 -0.010 0.000 2.144 540 D HA -0.183 4.582 4.640 0.209 0.000 0.199 540 D C 1.907 178.070 176.300 -0.228 0.000 0.984 540 D CA 1.741 55.640 54.000 -0.169 0.000 0.834 540 D CB -0.188 40.422 40.800 -0.316 0.000 0.955 540 D HN 0.432 nan 8.370 nan 0.000 0.465 541 Y N -0.836 119.507 120.300 0.071 0.000 2.481 541 Y HA 0.297 4.973 4.550 0.209 0.000 0.258 541 Y C 2.012 177.966 175.900 0.091 0.000 1.103 541 Y CA 0.067 58.222 58.100 0.092 0.000 1.287 541 Y CB 0.720 39.242 38.460 0.102 0.000 1.108 541 Y HN -0.107 nan 8.280 nan 0.000 0.529 542 I N -2.688 117.954 120.570 0.119 0.000 3.746 542 I HA -0.052 4.244 4.170 0.209 0.000 0.262 542 I C 1.600 177.656 176.117 -0.101 0.000 1.153 542 I CA 0.235 61.512 61.300 -0.039 0.000 1.395 542 I CB -0.020 37.882 38.000 -0.163 0.000 1.589 542 I HN -0.257 nan 8.210 nan 0.000 0.441 543 V N 0.973 120.719 119.914 -0.281 0.000 2.407 543 V HA -0.225 4.020 4.120 0.209 0.000 0.245 543 V C 2.390 178.546 176.094 0.104 0.000 1.041 543 V CA 1.893 64.082 62.300 -0.185 0.000 1.040 543 V CB -0.837 30.723 31.823 -0.438 0.000 0.671 543 V HN 0.472 nan 8.190 nan 0.000 0.455 544 H N 0.847 119.919 119.070 0.003 0.000 2.333 544 H HA -0.054 4.627 4.556 0.209 0.000 0.302 544 H C -0.107 175.284 175.328 0.104 0.000 1.075 544 H CA 1.860 57.949 56.048 0.069 0.000 1.348 544 H CB -0.845 28.924 29.762 0.012 0.000 1.393 544 H HN 0.312 nan 8.280 nan 0.000 0.509 545 P HA -0.170 nan 4.420 nan 0.000 0.216 545 P C 1.950 179.300 177.300 0.084 0.000 1.153 545 P CA 0.959 64.138 63.100 0.132 0.000 0.858 545 P CB -0.180 31.622 31.700 0.170 0.000 0.789 546 L N -1.558 119.732 121.223 0.113 0.000 1.976 546 L HA -0.078 4.387 4.340 0.209 0.000 0.209 546 L C 2.150 179.009 176.870 -0.018 0.000 1.071 546 L CA 1.842 56.709 54.840 0.046 0.000 0.746 546 L CB -1.551 40.515 42.059 0.011 0.000 0.890 546 L HN -0.050 nan 8.230 nan 0.000 0.432 547 W N 0.161 121.432 121.300 -0.047 0.000 2.425 547 W HA -0.098 4.686 4.660 0.208 0.000 0.277 547 W C 2.638 179.117 176.519 -0.067 0.000 1.231 547 W CA 1.239 58.560 57.345 -0.040 0.000 1.248 547 W CB -0.008 29.386 29.460 -0.111 0.000 1.117 547 W HN 0.329 nan 8.180 nan 0.000 0.568 548 E N -0.406 119.789 120.200 -0.009 0.000 2.106 548 E HA -0.164 4.311 4.350 0.209 0.000 0.192 548 E C 1.705 178.315 176.600 0.017 0.000 0.984 548 E CA 1.689 58.036 56.400 -0.088 0.000 0.806 548 E CB -0.012 29.552 29.700 -0.227 0.000 0.750 548 E HN 0.134 nan 8.360 nan 0.000 0.458 549 T N 0.748 115.323 114.554 0.036 0.000 2.857 549 T HA -0.131 4.344 4.350 0.209 0.000 0.266 549 T C 1.253 175.985 174.700 0.053 0.000 1.048 549 T CA 0.760 62.879 62.100 0.032 0.000 1.139 549 T CB -0.379 68.507 68.868 0.029 0.000 0.874 549 T HN 0.407 nan 8.240 nan 0.000 0.455 550 W N 2.318 123.560 121.300 -0.096 0.000 2.333 550 W HA -0.187 4.600 4.660 0.212 0.000 0.316 550 W C 2.556 179.061 176.519 -0.023 0.000 1.215 550 W CA 1.389 58.666 57.345 -0.112 0.000 1.278 550 W CB -0.587 28.709 29.460 -0.274 0.000 1.154 550 W HN 0.305 nan 8.180 nan 0.000 0.486 551 A N 1.030 123.941 122.820 0.151 0.000 1.903 551 A HA -0.315 4.131 4.320 0.209 0.000 0.219 551 A C 1.638 179.212 177.584 -0.016 0.000 1.191 551 A CA 2.562 54.643 52.037 0.074 0.000 0.638 551 A CB -1.233 17.843 19.000 0.127 0.000 0.823 551 A HN 0.332 nan 8.150 nan 0.000 0.451 552 D N -0.740 119.640 120.400 -0.034 0.000 2.117 552 D HA -0.117 4.649 4.640 0.209 0.000 0.197 552 D C 1.837 178.070 176.300 -0.113 0.000 0.987 552 D CA 1.300 55.262 54.000 -0.064 0.000 0.829 552 D CB -0.478 40.279 40.800 -0.072 0.000 0.961 552 D HN 0.357 nan 8.370 nan 0.000 0.460 553 L N 0.669 121.766 121.223 -0.211 0.000 2.042 553 L HA -0.127 4.338 4.340 0.209 0.000 0.210 553 L C 1.788 178.453 176.870 -0.342 0.000 1.076 553 L CA 1.328 55.990 54.840 -0.297 0.000 0.749 553 L CB -0.102 41.695 42.059 -0.437 0.000 0.893 553 L HN 0.074 nan 8.230 nan 0.000 0.432 554 V N -3.344 116.309 119.914 -0.434 0.000 3.271 554 V HA 0.173 4.418 4.120 0.209 0.000 0.327 554 V C 1.009 177.000 176.094 -0.173 0.000 1.389 554 V CA -0.650 61.435 62.300 -0.358 0.000 1.156 554 V CB -1.521 29.995 31.823 -0.512 0.000 1.103 554 V HN 0.383 nan 8.190 nan 0.000 0.453 555 H N 3.895 122.854 119.070 -0.184 0.000 3.064 555 H HA 0.103 4.784 4.556 0.209 0.000 0.329 555 H C -1.682 173.589 175.328 -0.094 0.000 1.020 555 H CA -0.042 55.936 56.048 -0.115 0.000 1.402 555 H CB 1.856 31.562 29.762 -0.092 0.000 1.379 555 H HN 0.345 nan 8.280 nan 0.000 0.594 556 P HA 0.086 nan 4.420 nan 0.000 0.263 556 P C 0.228 177.380 177.300 -0.246 0.000 1.448 556 P CA -0.152 62.551 63.100 -0.661 0.000 0.983 556 P CB 0.316 31.577 31.700 -0.730 0.000 1.481 557 D N 1.627 121.921 120.400 -0.176 0.000 2.190 557 D HA -0.151 4.615 4.640 0.209 0.000 0.200 557 D C 1.591 177.848 176.300 -0.071 0.000 0.992 557 D CA 1.645 55.581 54.000 -0.107 0.000 0.854 557 D CB -0.396 40.354 40.800 -0.083 0.000 0.936 557 D HN 0.250 nan 8.370 nan 0.000 0.462 558 A N -0.158 122.643 122.820 -0.030 0.000 2.460 558 A HA 0.134 4.580 4.320 0.209 0.000 0.258 558 A C 1.709 179.282 177.584 -0.019 0.000 1.300 558 A CA -0.129 51.918 52.037 0.016 0.000 0.913 558 A CB 0.187 19.322 19.000 0.225 0.000 1.031 558 A HN -0.041 nan 8.150 nan 0.000 0.512 559 Q N 0.947 120.727 119.800 -0.034 0.000 2.050 559 Q HA -0.179 4.286 4.340 0.209 0.000 0.202 559 Q C 1.054 177.029 176.000 -0.041 0.000 0.980 559 Q CA 2.372 58.165 55.803 -0.016 0.000 0.840 559 Q CB -0.207 28.521 28.738 -0.015 0.000 0.898 559 Q HN 0.573 nan 8.270 nan 0.000 0.424 560 D N -0.308 120.050 120.400 -0.070 0.000 2.104 560 D HA -0.166 4.600 4.640 0.209 0.000 0.194 560 D C 1.805 178.036 176.300 -0.115 0.000 0.994 560 D CA 1.397 55.352 54.000 -0.074 0.000 0.830 560 D CB -0.208 40.545 40.800 -0.079 0.000 0.959 560 D HN 0.354 nan 8.370 nan 0.000 0.452 561 I N 0.283 120.722 120.570 -0.218 0.000 2.226 561 I HA -0.221 4.074 4.170 0.209 0.000 0.245 561 I C 2.492 178.454 176.117 -0.259 0.000 1.100 561 I CA 0.596 61.685 61.300 -0.351 0.000 1.374 561 I CB -0.123 37.468 38.000 -0.682 0.000 1.057 561 I HN 0.039 nan 8.210 nan 0.000 0.413 562 L N 0.417 121.551 121.223 -0.148 0.000 2.042 562 L HA -0.270 4.195 4.340 0.209 0.000 0.210 562 L C 2.153 179.020 176.870 -0.005 0.000 1.076 562 L CA 1.602 56.407 54.840 -0.059 0.000 0.749 562 L CB -0.561 41.506 42.059 0.013 0.000 0.893 562 L HN 0.308 nan 8.230 nan 0.000 0.432 563 D N -0.912 119.484 120.400 -0.007 0.000 2.117 563 D HA -0.152 4.614 4.640 0.209 0.000 0.197 563 D C 2.089 178.403 176.300 0.024 0.000 0.987 563 D CA 1.666 55.679 54.000 0.021 0.000 0.829 563 D CB -0.261 40.547 40.800 0.014 0.000 0.961 563 D HN 0.264 nan 8.370 nan 0.000 0.460 564 T N 1.334 115.886 114.554 -0.003 0.000 2.746 564 T HA -0.149 4.326 4.350 0.209 0.000 0.267 564 T C 1.930 176.643 174.700 0.022 0.000 1.039 564 T CA 0.617 62.727 62.100 0.017 0.000 1.142 564 T CB -0.402 68.475 68.868 0.015 0.000 0.866 564 T HN 0.035 nan 8.240 nan 0.000 0.444 565 L N 1.509 122.710 121.223 -0.037 0.000 2.013 565 L HA -0.120 4.345 4.340 0.209 0.000 0.212 565 L C 2.272 179.190 176.870 0.080 0.000 1.073 565 L CA 1.855 56.678 54.840 -0.028 0.000 0.753 565 L CB -0.687 41.317 42.059 -0.091 0.000 0.890 565 L HN 0.276 nan 8.230 nan 0.000 0.432 566 E N -0.768 119.489 120.200 0.095 0.000 2.106 566 E HA -0.206 4.269 4.350 0.209 0.000 0.192 566 E C 1.788 178.453 176.600 0.109 0.000 0.984 566 E CA 1.224 57.682 56.400 0.096 0.000 0.806 566 E CB -0.145 29.607 29.700 0.087 0.000 0.750 566 E HN 0.559 nan 8.360 nan 0.000 0.458 567 D N 0.446 120.912 120.400 0.110 0.000 2.144 567 D HA -0.109 4.657 4.640 0.209 0.000 0.200 567 D C 1.605 178.033 176.300 0.214 0.000 0.978 567 D CA 0.738 54.820 54.000 0.136 0.000 0.833 567 D CB -0.265 40.599 40.800 0.107 0.000 0.961 567 D HN 0.069 nan 8.370 nan 0.000 0.470 568 N N 0.600 119.441 118.700 0.235 0.000 2.188 568 N HA -0.111 4.754 4.740 0.209 0.000 0.184 568 N C 1.742 177.549 175.510 0.496 0.000 1.018 568 N CA 0.364 53.649 53.050 0.391 0.000 0.858 568 N CB -0.192 38.557 38.487 0.436 0.000 0.989 568 N HN 0.113 nan 8.380 nan 0.000 0.426 569 R N 1.452 122.157 120.500 0.343 0.000 2.105 569 R HA -0.095 4.370 4.340 0.209 0.000 0.239 569 R C 1.075 177.533 176.300 0.264 0.000 1.135 569 R CA 1.183 57.458 56.100 0.291 0.000 0.967 569 R CB 0.056 30.447 30.300 0.151 0.000 0.861 569 R HN 0.250 nan 8.270 nan 0.000 0.442 570 E N -1.065 119.268 120.200 0.221 0.000 2.112 570 E HA -0.169 4.306 4.350 0.209 0.000 0.190 570 E C 1.619 178.322 176.600 0.171 0.000 0.979 570 E CA 0.620 57.115 56.400 0.158 0.000 0.814 570 E CB -0.471 29.299 29.700 0.116 0.000 0.762 570 E HN 0.411 nan 8.360 nan 0.000 0.460 571 W N 0.777 122.120 121.300 0.071 0.000 2.335 571 W HA -0.259 4.527 4.660 0.209 0.000 0.311 571 W C 1.915 178.406 176.519 -0.046 0.000 1.213 571 W CA 1.597 58.938 57.345 -0.006 0.000 1.274 571 W CB -0.418 29.014 29.460 -0.045 0.000 1.148 571 W HN 0.045 nan 8.180 nan 0.000 0.498 572 Y N 0.396 120.915 120.300 0.365 0.000 2.200 572 Y HA -0.288 4.387 4.550 0.209 0.000 0.290 572 Y C 2.710 178.598 175.900 -0.021 0.000 1.137 572 Y CA 2.267 60.471 58.100 0.174 0.000 1.163 572 Y CB -1.209 37.409 38.460 0.264 0.000 0.988 572 Y HN 0.045 nan 8.280 nan 0.000 0.518 573 Q N 0.573 120.477 119.800 0.173 0.000 2.112 573 Q HA -0.208 4.257 4.340 0.209 0.000 0.206 573 Q C 2.232 178.210 176.000 -0.036 0.000 0.987 573 Q CA 2.409 58.255 55.803 0.073 0.000 0.858 573 Q CB -0.541 28.241 28.738 0.074 0.000 0.905 573 Q HN 0.407 nan 8.270 nan 0.000 0.420 574 S N -2.153 113.469 115.700 -0.131 0.000 2.515 574 S HA -0.048 4.547 4.470 0.209 0.000 0.231 574 S C 1.332 175.752 174.600 -0.299 0.000 0.987 574 S CA 1.067 59.138 58.200 -0.215 0.000 0.936 574 S CB -0.220 62.814 63.200 -0.276 0.000 0.766 574 S HN 0.416 nan 8.310 nan 0.000 0.528 575 T N 1.528 115.873 114.554 -0.349 0.000 3.069 575 T HA 0.410 4.885 4.350 0.209 0.000 0.252 575 T C 0.473 175.097 174.700 -0.127 0.000 1.053 575 T CA -0.341 61.553 62.100 -0.345 0.000 0.964 575 T CB -0.162 68.345 68.868 -0.603 0.000 1.005 575 T HN 0.384 nan 8.240 nan 0.000 0.532 576 I N 4.433 124.969 120.570 -0.057 0.000 2.533 576 I HA 0.147 4.442 4.170 0.209 0.000 0.284 576 I C -1.597 174.513 176.117 -0.011 0.000 1.109 576 I CA -1.922 59.381 61.300 0.005 0.000 1.412 576 I CB 0.456 38.475 38.000 0.031 0.000 1.396 576 I HN 0.031 nan 8.210 nan 0.000 0.543 577 P HA 0.043 nan 4.420 nan 0.000 0.271 577 P C -0.433 176.869 177.300 0.003 0.000 1.244 577 P CA -0.141 62.958 63.100 -0.002 0.000 0.793 577 P CB 0.745 32.451 31.700 0.010 0.000 0.984 578 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 578 Q HA 0.000 4.465 4.340 0.209 0.000 0.214 578 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 578 Q CB 0.000 28.744 28.738 0.011 0.000 1.108 578 Q HN 0.000 nan 8.270 nan 0.000 0.481