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 2zc4_1_E DATA FIRST_RESID 254 DATA SEQUENCE RTMDGKDVYT TISSPLQSFM ETQMDAFQEK VKGKYMTATL VSAKTGEILA DATA SEQUENCE TTQRPTFDAD TKEGITEDFV WRDILYQSNY EPGSTMKVMM LAAAIDNNTF DATA SEQUENCE PGGEVFNSSE LKIADATIRD WDVNXXLTGG RMMTFSQGFA HSSNVGMTLL DATA SEQUENCE EQKMGDATWL DYLNRFKFGV PTRFGLTDEY AGQLPADNIV NIAQSSFGQG DATA SEQUENCE ISVTQTQMIR AFTAIANDGV MLEPKFISAI YDPNDQTARK SQKEIVGNPV DATA SEQUENCE SKDAASLTRT NMVLVGTDPV YGTMYNHSTG KPTVTVPGQN VALKSGTAQI DATA SEQUENCE ADEKNGGYLV GLTDYIFSAV SMSPAENPDF ILYVTVQQPE HYSGIQLGEF DATA SEQUENCE ANPILERASA MKDSLNL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 254 R C 0.000 176.295 176.300 -0.008 0.000 0.893 254 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 254 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 255 T N 5.076 119.626 114.554 -0.007 0.000 2.727 255 T HA 0.339 4.690 4.350 0.002 0.000 0.295 255 T C 0.166 174.859 174.700 -0.012 0.000 0.915 255 T CA 0.100 62.195 62.100 -0.008 0.000 1.066 255 T CB 0.194 69.058 68.868 -0.006 0.000 0.891 255 T HN 0.232 nan 8.240 nan 0.000 0.516 256 M N 3.741 123.332 119.600 -0.014 0.000 2.101 256 M HA 0.276 4.757 4.480 0.002 0.000 0.340 256 M C -0.202 176.085 176.300 -0.021 0.000 1.057 256 M CA -0.807 54.481 55.300 -0.020 0.000 0.984 256 M CB 1.237 33.824 32.600 -0.021 0.000 1.560 256 M HN 0.410 nan 8.290 nan 0.000 0.435 257 D N 2.308 122.693 120.400 -0.026 0.000 2.399 257 D HA 0.213 4.854 4.640 0.002 0.000 0.241 257 D C 0.731 177.013 176.300 -0.029 0.000 1.133 257 D CA 0.468 54.454 54.000 -0.024 0.000 0.890 257 D CB 1.074 41.860 40.800 -0.024 0.000 1.201 257 D HN 0.749 nan 8.370 nan 0.000 0.432 258 G N 1.452 110.241 108.800 -0.019 0.000 2.559 258 G HA2 0.023 3.984 3.960 0.002 0.000 0.235 258 G HA3 0.023 3.984 3.960 0.002 0.000 0.235 258 G C 0.119 175.005 174.900 -0.023 0.000 1.266 258 G CA -0.355 44.736 45.100 -0.016 0.000 0.847 258 G HN 0.320 nan 8.290 nan 0.000 0.583 259 K N 1.054 121.444 120.400 -0.017 0.000 2.237 259 K HA 0.170 4.491 4.320 0.002 0.000 0.270 259 K C -0.770 175.846 176.600 0.026 0.000 1.015 259 K CA -0.419 55.861 56.287 -0.012 0.000 0.949 259 K CB 0.739 33.239 32.500 -0.000 0.000 0.976 259 K HN 0.383 nan 8.250 nan 0.000 0.472 260 D N 1.131 121.576 120.400 0.074 0.000 2.256 260 D HA 0.181 4.822 4.640 0.002 0.000 0.250 260 D C -0.773 175.585 176.300 0.096 0.000 1.093 260 D CA -0.332 53.713 54.000 0.075 0.000 0.882 260 D CB 1.379 42.260 40.800 0.135 0.000 1.185 260 D HN 0.005 nan 8.370 nan 0.000 0.437 261 V N 3.272 123.183 119.914 -0.004 0.000 2.357 261 V HA 0.190 4.311 4.120 0.002 0.000 0.284 261 V C -0.790 175.278 176.094 -0.043 0.000 1.018 261 V CA -0.737 61.590 62.300 0.045 0.000 0.841 261 V CB 0.329 32.186 31.823 0.057 0.000 0.991 261 V HN 0.405 nan 8.190 nan 0.000 0.437 262 Y N 3.457 123.795 120.300 0.062 0.000 2.425 262 Y HA 0.406 4.957 4.550 0.001 0.000 0.347 262 Y C 1.315 177.249 175.900 0.056 0.000 0.976 262 Y CA -0.439 57.693 58.100 0.054 0.000 1.190 262 Y CB 1.200 39.681 38.460 0.036 0.000 1.136 262 Y HN 0.770 nan 8.280 nan 0.000 0.517 263 T N -2.486 112.168 114.554 0.167 0.000 2.788 263 T HA 0.100 4.451 4.350 0.002 0.000 0.280 263 T C 1.295 176.092 174.700 0.161 0.000 0.984 263 T CA -0.085 62.115 62.100 0.167 0.000 0.972 263 T CB 1.063 70.031 68.868 0.168 0.000 1.039 263 T HN 0.662 nan 8.240 nan 0.000 0.530 264 T N -1.489 113.164 114.554 0.165 0.000 3.113 264 T HA 0.202 4.553 4.350 0.002 0.000 0.256 264 T C 0.975 175.762 174.700 0.146 0.000 1.131 264 T CA -0.375 61.813 62.100 0.148 0.000 1.074 264 T CB -0.378 68.585 68.868 0.158 0.000 0.944 264 T HN 0.521 nan 8.240 nan 0.000 0.516 265 I N 2.814 123.472 120.570 0.146 0.000 2.648 265 I HA 0.170 4.341 4.170 0.002 0.000 0.284 265 I C 0.683 176.863 176.117 0.105 0.000 1.153 265 I CA -0.073 61.302 61.300 0.124 0.000 1.426 265 I CB 0.583 38.651 38.000 0.113 0.000 1.381 265 I HN 0.241 nan 8.210 nan 0.000 0.571 266 S N 4.018 119.774 115.700 0.093 0.000 2.420 266 S HA 0.188 4.659 4.470 0.002 0.000 0.313 266 S C 1.234 175.873 174.600 0.065 0.000 1.079 266 S CA -0.309 57.937 58.200 0.077 0.000 1.104 266 S CB 0.706 63.948 63.200 0.070 0.000 0.969 266 S HN 0.716 nan 8.310 nan 0.000 0.471 267 S N 5.441 121.177 115.700 0.060 0.000 2.382 267 S HA 0.009 4.480 4.470 0.002 0.000 0.228 267 S C -1.031 173.600 174.600 0.051 0.000 1.027 267 S CA 0.891 59.123 58.200 0.052 0.000 0.991 267 S CB -1.653 61.574 63.200 0.045 0.000 0.823 267 S HN 0.629 nan 8.310 nan 0.000 0.469 268 P HA 0.017 nan 4.420 nan 0.000 0.217 268 P C 1.531 178.870 177.300 0.064 0.000 1.150 268 P CA 0.835 63.956 63.100 0.036 0.000 0.832 268 P CB -0.156 31.549 31.700 0.007 0.000 0.787 269 L N -1.152 120.106 121.223 0.057 0.000 2.072 269 L HA -0.170 4.171 4.340 0.002 0.000 0.205 269 L C 2.733 179.656 176.870 0.088 0.000 1.079 269 L CA 1.322 56.206 54.840 0.074 0.000 0.752 269 L CB -0.777 41.296 42.059 0.022 0.000 0.906 269 L HN -0.054 nan 8.230 nan 0.000 0.436 270 Q N 0.216 120.058 119.800 0.070 0.000 2.079 270 Q HA -0.169 4.172 4.340 0.002 0.000 0.200 270 Q C 2.312 178.347 176.000 0.058 0.000 0.974 270 Q CA 2.208 58.047 55.803 0.060 0.000 0.840 270 Q CB -0.117 28.655 28.738 0.057 0.000 0.898 270 Q HN 0.542 nan 8.270 nan 0.000 0.430 271 S N -0.687 115.058 115.700 0.074 0.000 2.387 271 S HA -0.094 4.377 4.470 0.002 0.000 0.226 271 S C 1.795 176.465 174.600 0.117 0.000 1.026 271 S CA 0.738 58.984 58.200 0.075 0.000 0.972 271 S CB -0.729 62.513 63.200 0.070 0.000 0.814 271 S HN 0.445 nan 8.310 nan 0.000 0.477 272 F N 2.356 122.292 119.950 -0.022 0.000 2.134 272 F HA 0.106 4.634 4.527 0.002 0.000 0.299 272 F C 2.310 178.087 175.800 -0.038 0.000 1.097 272 F CA 1.274 59.250 58.000 -0.039 0.000 1.264 272 F CB -0.571 38.388 39.000 -0.068 0.000 1.001 272 F HN 0.222 nan 8.300 nan 0.000 0.479 273 M N 0.003 119.512 119.600 -0.151 0.000 2.108 273 M HA -0.218 4.263 4.480 0.002 0.000 0.261 273 M C 2.060 178.318 176.300 -0.070 0.000 1.066 273 M CA 1.842 57.028 55.300 -0.190 0.000 1.107 273 M CB -0.293 32.283 32.600 -0.039 0.000 1.356 273 M HN 0.024 nan 8.290 nan 0.000 0.406 274 E N 0.047 120.232 120.200 -0.024 0.000 2.058 274 E HA -0.188 4.163 4.350 0.002 0.000 0.194 274 E C 2.096 178.694 176.600 -0.003 0.000 0.997 274 E CA 2.181 58.583 56.400 0.004 0.000 0.801 274 E CB -0.912 28.790 29.700 0.004 0.000 0.746 274 E HN 0.733 nan 8.360 nan 0.000 0.450 275 T N -0.800 113.734 114.554 -0.034 0.000 2.904 275 T HA -0.092 4.259 4.350 0.002 0.000 0.267 275 T C 1.795 176.459 174.700 -0.060 0.000 1.059 275 T CA 0.731 62.816 62.100 -0.025 0.000 1.137 275 T CB 0.074 68.953 68.868 0.018 0.000 0.879 275 T HN -0.072 nan 8.240 nan 0.000 0.467 276 Q N 0.325 120.006 119.800 -0.198 0.000 2.046 276 Q HA 0.015 4.356 4.340 0.002 0.000 0.200 276 Q C 2.326 178.482 176.000 0.260 0.000 0.975 276 Q CA 1.518 57.234 55.803 -0.146 0.000 0.836 276 Q CB -0.519 27.876 28.738 -0.571 0.000 0.896 276 Q HN 0.528 nan 8.270 nan 0.000 0.428 277 M N 1.427 121.224 119.600 0.329 0.000 2.117 277 M HA -0.144 4.337 4.480 0.002 0.000 0.262 277 M C 1.014 177.381 176.300 0.111 0.000 1.065 277 M CA 1.644 57.091 55.300 0.245 0.000 1.114 277 M CB -0.483 32.216 32.600 0.164 0.000 1.361 277 M HN -0.011 nan 8.290 nan 0.000 0.408 278 D N 0.208 120.650 120.400 0.071 0.000 2.106 278 D HA -0.167 4.474 4.640 0.002 0.000 0.191 278 D C 1.975 178.305 176.300 0.050 0.000 0.997 278 D CA 2.152 56.174 54.000 0.036 0.000 0.834 278 D CB -0.464 40.350 40.800 0.023 0.000 0.956 278 D HN 0.511 nan 8.370 nan 0.000 0.448 279 A N 0.069 122.937 122.820 0.080 0.000 1.877 279 A HA -0.170 4.151 4.320 0.002 0.000 0.216 279 A C 2.115 179.791 177.584 0.154 0.000 1.186 279 A CA 0.979 53.071 52.037 0.092 0.000 0.620 279 A CB -0.982 18.066 19.000 0.080 0.000 0.822 279 A HN 0.227 nan 8.150 nan 0.000 0.443 280 F N 0.748 120.688 119.950 -0.017 0.000 2.091 280 F HA -0.234 4.293 4.527 0.002 0.000 0.299 280 F C 2.453 178.192 175.800 -0.102 0.000 1.103 280 F CA 2.014 59.962 58.000 -0.088 0.000 1.228 280 F CB -0.884 37.947 39.000 -0.281 0.000 0.984 280 F HN 0.458 nan 8.300 nan 0.000 0.477 281 Q N -0.261 119.491 119.800 -0.079 0.000 2.119 281 Q HA -0.188 4.153 4.340 0.002 0.000 0.201 281 Q C 2.155 178.101 176.000 -0.090 0.000 0.972 281 Q CA 1.490 57.195 55.803 -0.165 0.000 0.847 281 Q CB -0.218 28.445 28.738 -0.126 0.000 0.903 281 Q HN 0.253 nan 8.270 nan 0.000 0.433 282 E N 0.493 120.677 120.200 -0.025 0.000 2.204 282 E HA -0.161 4.190 4.350 0.002 0.000 0.195 282 E C 1.500 178.104 176.600 0.008 0.000 0.990 282 E CA 1.068 57.464 56.400 -0.007 0.000 0.821 282 E CB 0.197 29.903 29.700 0.010 0.000 0.750 282 E HN 0.386 nan 8.360 nan 0.000 0.477 283 K N -0.236 120.171 120.400 0.011 0.000 2.242 283 K HA 0.003 4.324 4.320 0.002 0.000 0.200 283 K C 2.054 178.683 176.600 0.047 0.000 1.050 283 K CA 0.955 57.251 56.287 0.015 0.000 0.981 283 K CB 0.565 33.082 32.500 0.028 0.000 0.795 283 K HN 0.074 nan 8.250 nan 0.000 0.477 284 V N -2.533 117.358 119.914 -0.039 0.000 3.570 284 V HA 0.197 4.318 4.120 0.002 0.000 0.257 284 V C 0.003 176.037 176.094 -0.099 0.000 1.272 284 V CA -0.358 61.926 62.300 -0.026 0.000 1.079 284 V CB -0.005 31.683 31.823 -0.225 0.000 0.829 284 V HN 0.073 nan 8.190 nan 0.000 0.454 285 K N 1.746 122.059 120.400 -0.144 0.000 3.419 285 K HA -0.139 4.182 4.320 0.002 0.000 0.272 285 K C 0.657 177.148 176.600 -0.182 0.000 0.973 285 K CA 0.931 57.128 56.287 -0.150 0.000 0.749 285 K CB -1.976 30.452 32.500 -0.120 0.000 1.403 285 K HN 0.936 nan 8.250 nan 0.000 0.456 286 G N 0.806 109.473 108.800 -0.221 0.000 2.491 286 G HA2 0.063 4.024 3.960 0.002 0.000 0.242 286 G HA3 0.063 4.024 3.960 0.002 0.000 0.242 286 G C 1.083 175.861 174.900 -0.204 0.000 1.266 286 G CA -0.017 44.962 45.100 -0.201 0.000 0.844 286 G HN 0.371 nan 8.290 nan 0.000 0.571 287 K N 0.448 120.730 120.400 -0.197 0.000 2.002 287 K HA -0.050 4.271 4.320 0.002 0.000 0.209 287 K C -0.257 176.014 176.600 -0.549 0.000 1.048 287 K CA 1.016 57.103 56.287 -0.334 0.000 0.930 287 K CB -0.135 32.215 32.500 -0.250 0.000 0.714 287 K HN 0.519 nan 8.250 nan 0.000 0.438 288 Y N -0.572 119.645 120.300 -0.139 0.000 2.485 288 Y HA 0.473 5.024 4.550 0.001 0.000 0.345 288 Y C -0.362 175.430 175.900 -0.180 0.000 0.998 288 Y CA -0.956 57.049 58.100 -0.158 0.000 1.059 288 Y CB 2.051 40.411 38.460 -0.168 0.000 1.234 288 Y HN -0.082 nan 8.280 nan 0.000 0.461 289 M N 1.960 121.548 119.600 -0.020 0.000 2.470 289 M HA 0.598 5.079 4.480 0.002 0.000 0.285 289 M C -1.336 174.910 176.300 -0.091 0.000 1.213 289 M CA -0.539 54.694 55.300 -0.112 0.000 0.901 289 M CB 3.061 35.545 32.600 -0.193 0.000 1.718 289 M HN 0.743 nan 8.290 nan 0.000 0.469 290 T N -0.479 114.005 114.554 -0.117 0.000 2.894 290 T HA 0.952 5.303 4.350 0.002 0.000 0.309 290 T C -1.355 173.316 174.700 -0.049 0.000 1.208 290 T CA -0.930 61.122 62.100 -0.079 0.000 1.016 290 T CB 2.124 70.925 68.868 -0.111 0.000 1.192 290 T HN 0.896 nan 8.240 nan 0.000 0.491 291 A N 1.438 124.288 122.820 0.049 0.000 2.465 291 A HA 0.767 5.088 4.320 0.002 0.000 0.292 291 A C -0.525 177.158 177.584 0.164 0.000 1.041 291 A CA -0.825 51.303 52.037 0.153 0.000 0.718 291 A CB 1.625 20.848 19.000 0.372 0.000 1.266 291 A HN 0.901 nan 8.150 nan 0.000 0.403 292 T N 2.366 117.031 114.554 0.185 0.000 2.841 292 T HA 0.515 4.866 4.350 0.002 0.000 0.285 292 T C -1.006 173.816 174.700 0.203 0.000 0.991 292 T CA -0.285 61.933 62.100 0.197 0.000 0.966 292 T CB 1.203 70.209 68.868 0.230 0.000 0.962 292 T HN 0.721 nan 8.240 nan 0.000 0.438 293 L N 5.117 126.435 121.223 0.159 0.000 2.265 293 L HA 0.713 5.054 4.340 0.002 0.000 0.289 293 L C -1.043 175.936 176.870 0.181 0.000 1.033 293 L CA -0.305 54.619 54.840 0.140 0.000 0.814 293 L CB 0.685 42.775 42.059 0.051 0.000 1.203 293 L HN 0.449 nan 8.230 nan 0.000 0.423 294 V N 3.847 123.892 119.914 0.218 0.000 2.495 294 V HA 0.414 4.535 4.120 0.002 0.000 0.298 294 V C 0.179 176.423 176.094 0.249 0.000 1.031 294 V CA -0.690 61.745 62.300 0.224 0.000 0.871 294 V CB 1.833 33.786 31.823 0.216 0.000 0.988 294 V HN 0.818 nan 8.190 nan 0.000 0.432 295 S N 3.958 119.794 115.700 0.227 0.000 2.466 295 S HA 0.259 4.730 4.470 0.002 0.000 0.286 295 S C 1.407 176.071 174.600 0.106 0.000 1.221 295 S CA 0.058 58.365 58.200 0.178 0.000 1.091 295 S CB 0.843 64.130 63.200 0.146 0.000 0.956 295 S HN 1.068 nan 8.310 nan 0.000 0.501 296 A N 5.505 128.362 122.820 0.061 0.000 2.070 296 A HA -0.052 4.269 4.320 0.002 0.000 0.220 296 A C 2.089 179.691 177.584 0.029 0.000 1.159 296 A CA 1.428 53.493 52.037 0.047 0.000 0.656 296 A CB -0.244 18.764 19.000 0.013 0.000 0.800 296 A HN 0.878 nan 8.150 nan 0.000 0.453 297 K N -1.325 119.078 120.400 0.005 0.000 2.242 297 K HA 0.000 4.321 4.320 0.002 0.000 0.200 297 K C 1.963 178.576 176.600 0.021 0.000 1.050 297 K CA 1.327 57.616 56.287 0.004 0.000 0.981 297 K CB 0.159 32.646 32.500 -0.021 0.000 0.795 297 K HN 0.636 nan 8.250 nan 0.000 0.477 298 T N -3.704 110.871 114.554 0.035 0.000 3.023 298 T HA 0.190 4.541 4.350 0.002 0.000 0.249 298 T C 1.460 176.197 174.700 0.061 0.000 1.050 298 T CA 0.451 62.577 62.100 0.042 0.000 1.088 298 T CB 0.604 69.500 68.868 0.046 0.000 0.946 298 T HN 0.229 nan 8.240 nan 0.000 0.480 299 G N 1.454 110.303 108.800 0.081 0.000 2.141 299 G HA2 -0.199 3.762 3.960 0.002 0.000 0.242 299 G HA3 -0.199 3.762 3.960 0.002 0.000 0.242 299 G C -0.314 174.666 174.900 0.133 0.000 0.982 299 G CA -0.098 45.064 45.100 0.104 0.000 0.662 299 G HN 0.639 nan 8.290 nan 0.000 0.527 300 E N -0.289 119.989 120.200 0.131 0.000 2.283 300 E HA 0.463 4.814 4.350 0.002 0.000 0.278 300 E C 0.440 177.150 176.600 0.184 0.000 1.027 300 E CA -0.610 55.880 56.400 0.151 0.000 0.843 300 E CB 1.113 30.888 29.700 0.125 0.000 1.062 300 E HN 0.361 nan 8.360 nan 0.000 0.401 301 I N 5.039 125.740 120.570 0.218 0.000 2.329 301 I HA -0.041 4.130 4.170 0.002 0.000 0.295 301 I C 1.018 177.249 176.117 0.191 0.000 1.109 301 I CA 0.143 61.576 61.300 0.222 0.000 1.297 301 I CB 0.234 38.394 38.000 0.267 0.000 1.433 301 I HN 0.493 nan 8.210 nan 0.000 0.509 302 L N 6.012 127.338 121.223 0.172 0.000 2.162 302 L HA 0.286 4.627 4.340 0.002 0.000 0.205 302 L C 0.996 177.937 176.870 0.117 0.000 1.086 302 L CA 0.354 55.279 54.840 0.143 0.000 0.778 302 L CB -0.267 41.879 42.059 0.144 0.000 0.928 302 L HN 0.678 nan 8.230 nan 0.000 0.446 303 A N -1.189 121.702 122.820 0.117 0.000 2.547 303 A HA 0.684 5.005 4.320 0.002 0.000 0.297 303 A C -0.794 176.862 177.584 0.119 0.000 1.056 303 A CA -0.291 51.806 52.037 0.100 0.000 0.688 303 A CB 1.903 20.942 19.000 0.065 0.000 1.282 303 A HN -0.122 nan 8.150 nan 0.000 0.400 304 T N 0.052 114.674 114.554 0.113 0.000 2.982 304 T HA 0.750 5.101 4.350 0.002 0.000 0.321 304 T C -1.115 173.642 174.700 0.097 0.000 1.229 304 T CA 0.238 62.411 62.100 0.123 0.000 1.044 304 T CB 1.780 70.737 68.868 0.148 0.000 1.184 304 T HN 1.501 nan 8.240 nan 0.000 0.477 305 T N 2.271 116.881 114.554 0.093 0.000 2.840 305 T HA 0.686 5.037 4.350 0.002 0.000 0.317 305 T C -2.146 172.581 174.700 0.045 0.000 1.401 305 T CA -0.567 61.571 62.100 0.064 0.000 1.028 305 T CB 1.773 70.683 68.868 0.070 0.000 1.317 305 T HN 0.925 nan 8.240 nan 0.000 0.495 306 Q N 2.112 121.927 119.800 0.025 0.000 2.418 306 Q HA 0.777 5.118 4.340 0.002 0.000 0.282 306 Q C -1.511 174.494 176.000 0.008 0.000 1.044 306 Q CA -1.272 54.536 55.803 0.010 0.000 0.813 306 Q CB 1.739 30.483 28.738 0.010 0.000 1.428 306 Q HN 0.315 nan 8.270 nan 0.000 0.402 307 R N 1.589 122.084 120.500 -0.008 0.000 2.562 307 R HA 0.593 4.934 4.340 0.002 0.000 0.298 307 R C -2.607 173.688 176.300 -0.009 0.000 0.961 307 R CA -2.162 53.927 56.100 -0.017 0.000 0.881 307 R CB 1.526 31.786 30.300 -0.067 0.000 1.159 307 R HN 0.625 nan 8.270 nan 0.000 0.450 308 P HA 0.217 nan 4.420 nan 0.000 0.276 308 P C -0.283 177.116 177.300 0.165 0.000 1.244 308 P CA -0.145 62.971 63.100 0.026 0.000 0.801 308 P CB 1.311 33.010 31.700 -0.001 0.000 1.006 309 T N 0.165 114.838 114.554 0.198 0.000 2.626 309 T HA 0.811 5.162 4.350 0.002 0.000 0.279 309 T C -1.557 173.294 174.700 0.252 0.000 0.983 309 T CA -0.551 61.683 62.100 0.223 0.000 1.059 309 T CB 0.556 69.425 68.868 0.002 0.000 1.396 309 T HN 0.381 nan 8.240 nan 0.000 0.519 310 F N -0.394 119.527 119.950 -0.049 0.000 2.686 310 F HA 0.631 5.159 4.527 0.002 0.000 0.311 310 F C -1.202 174.566 175.800 -0.053 0.000 1.128 310 F CA -1.296 56.628 58.000 -0.127 0.000 0.946 310 F CB 0.827 39.635 39.000 -0.320 0.000 1.336 310 F HN 0.372 nan 8.300 nan 0.000 0.457 311 D N 1.540 121.987 120.400 0.079 0.000 2.365 311 D HA 0.367 5.008 4.640 0.002 0.000 0.237 311 D C 1.009 177.395 176.300 0.143 0.000 1.190 311 D CA 0.294 54.306 54.000 0.020 0.000 0.867 311 D CB 1.900 42.722 40.800 0.037 0.000 1.050 311 D HN 0.855 nan 8.370 nan 0.000 0.491 312 A N 3.909 126.754 122.820 0.043 0.000 2.076 312 A HA -0.200 4.121 4.320 0.002 0.000 0.220 312 A C 1.712 179.391 177.584 0.158 0.000 1.160 312 A CA 1.341 53.499 52.037 0.201 0.000 0.653 312 A CB 0.017 19.068 19.000 0.084 0.000 0.801 312 A HN 0.576 nan 8.150 nan 0.000 0.455 313 D N -0.975 119.480 120.400 0.091 0.000 2.214 313 D HA -0.074 4.567 4.640 0.002 0.000 0.217 313 D C 2.186 178.524 176.300 0.063 0.000 0.973 313 D CA 1.962 56.001 54.000 0.065 0.000 0.880 313 D CB -0.053 40.770 40.800 0.039 0.000 1.031 313 D HN 0.419 nan 8.370 nan 0.000 0.468 314 T N -1.950 112.639 114.554 0.060 0.000 3.113 314 T HA 0.066 4.417 4.350 0.002 0.000 0.256 314 T C 0.895 175.627 174.700 0.055 0.000 1.131 314 T CA 0.209 62.337 62.100 0.047 0.000 1.074 314 T CB 0.054 68.942 68.868 0.034 0.000 0.944 314 T HN 0.082 nan 8.240 nan 0.000 0.516 315 K N 0.192 120.648 120.400 0.094 0.000 3.472 315 K HA -0.188 4.133 4.320 0.002 0.000 0.315 315 K C 0.093 176.719 176.600 0.042 0.000 1.320 315 K CA 0.934 57.272 56.287 0.086 0.000 0.962 315 K CB -1.839 30.681 32.500 0.032 0.000 1.251 315 K HN 0.744 nan 8.250 nan 0.000 0.443 316 E N 0.481 120.712 120.200 0.052 0.000 2.417 316 E HA 0.178 4.529 4.350 0.002 0.000 0.261 316 E C 1.206 177.826 176.600 0.033 0.000 1.000 316 E CA 1.247 57.662 56.400 0.025 0.000 0.919 316 E CB 0.208 29.923 29.700 0.025 0.000 0.955 316 E HN 0.404 nan 8.360 nan 0.000 0.455 317 G N 4.345 113.132 108.800 -0.020 0.000 2.428 317 G HA2 -0.225 3.736 3.960 0.002 0.000 0.199 317 G HA3 -0.225 3.736 3.960 0.002 0.000 0.199 317 G C 0.370 175.135 174.900 -0.225 0.000 1.005 317 G CA -0.111 44.964 45.100 -0.040 0.000 0.671 317 G HN 0.585 nan 8.290 nan 0.000 0.485 318 I N 4.229 124.583 120.570 -0.360 0.000 2.472 318 I HA 0.243 4.414 4.170 0.002 0.000 0.305 318 I C 1.543 177.545 176.117 -0.192 0.000 1.196 318 I CA 0.526 61.486 61.300 -0.567 0.000 1.613 318 I CB -0.306 37.420 38.000 -0.456 0.000 1.501 318 I HN 0.361 nan 8.210 nan 0.000 0.754 319 T N 0.216 114.727 114.554 -0.071 0.000 2.732 319 T HA 0.166 4.517 4.350 0.002 0.000 0.287 319 T C 1.079 175.816 174.700 0.062 0.000 0.993 319 T CA -0.559 61.554 62.100 0.022 0.000 0.966 319 T CB 1.148 70.047 68.868 0.052 0.000 1.047 319 T HN 0.509 nan 8.240 nan 0.000 0.527 320 E N 0.669 120.898 120.200 0.048 0.000 2.153 320 E HA -0.152 4.199 4.350 0.002 0.000 0.194 320 E C 1.435 178.078 176.600 0.072 0.000 0.988 320 E CA 1.477 57.909 56.400 0.054 0.000 0.811 320 E CB -0.045 29.675 29.700 0.033 0.000 0.746 320 E HN 0.828 nan 8.360 nan 0.000 0.466 321 D N -0.456 119.983 120.400 0.065 0.000 2.389 321 D HA -0.097 4.544 4.640 0.002 0.000 0.206 321 D C 0.417 176.742 176.300 0.043 0.000 1.055 321 D CA -0.459 53.570 54.000 0.048 0.000 0.856 321 D CB -0.668 40.140 40.800 0.014 0.000 0.957 321 D HN 0.001 nan 8.370 nan 0.000 0.509 322 F N 2.159 122.047 119.950 -0.105 0.000 2.439 322 F HA -0.052 4.476 4.527 0.002 0.000 0.417 322 F C -0.127 175.502 175.800 -0.285 0.000 0.957 322 F CA 0.082 57.945 58.000 -0.228 0.000 1.146 322 F CB 0.469 39.262 39.000 -0.346 0.000 0.911 322 F HN -0.254 nan 8.300 nan 0.000 0.531 323 V N 7.725 127.137 119.914 -0.838 0.000 2.432 323 V HA -0.039 4.082 4.120 0.002 0.000 0.275 323 V C -0.433 175.218 176.094 -0.740 0.000 1.043 323 V CA -0.576 61.406 62.300 -0.529 0.000 0.925 323 V CB 0.889 32.524 31.823 -0.314 0.000 0.985 323 V HN 0.768 nan 8.190 nan 0.000 0.466 324 W N 5.685 126.916 121.300 -0.116 0.000 1.864 324 W HA 0.496 5.157 4.660 0.001 0.000 0.425 324 W C 0.753 177.235 176.519 -0.061 0.000 0.791 324 W CA -0.257 57.090 57.345 0.002 0.000 1.650 324 W CB 0.023 29.529 29.460 0.077 0.000 1.791 324 W HN 0.390 nan 8.180 nan 0.000 0.266 325 R N 2.211 122.688 120.500 -0.039 0.000 2.515 325 R HA 0.093 4.434 4.340 0.002 0.000 0.291 325 R C -1.362 174.820 176.300 -0.197 0.000 1.046 325 R CA -0.630 55.387 56.100 -0.140 0.000 0.914 325 R CB 1.340 31.516 30.300 -0.207 0.000 1.191 325 R HN -0.007 nan 8.270 nan 0.000 0.435 326 D N 6.024 126.262 120.400 -0.269 0.000 2.380 326 D HA 0.091 4.732 4.640 0.002 0.000 0.230 326 D C 1.539 177.589 176.300 -0.417 0.000 1.154 326 D CA -0.486 53.344 54.000 -0.283 0.000 0.859 326 D CB 0.867 41.518 40.800 -0.248 0.000 1.045 326 D HN 0.668 nan 8.370 nan 0.000 0.495 327 I N 1.444 121.850 120.570 -0.272 0.000 3.334 327 I HA -0.075 4.095 4.170 0.002 0.000 0.282 327 I C 1.676 177.688 176.117 -0.175 0.000 1.313 327 I CA 0.081 61.211 61.300 -0.284 0.000 1.396 327 I CB -0.159 37.654 38.000 -0.311 0.000 1.054 327 I HN 0.232 nan 8.210 nan 0.000 0.495 328 L N 2.024 123.203 121.223 -0.073 0.000 2.141 328 L HA -0.130 4.211 4.340 0.002 0.000 0.209 328 L C 1.677 178.664 176.870 0.195 0.000 1.094 328 L CA 1.835 56.743 54.840 0.114 0.000 0.763 328 L CB -0.582 41.635 42.059 0.262 0.000 0.908 328 L HN 0.619 nan 8.230 nan 0.000 0.437 329 Y N -3.536 116.764 120.300 0.000 0.000 2.890 329 Y HA 0.478 5.029 4.550 0.002 0.000 0.266 329 Y C 0.520 176.371 175.900 -0.081 0.000 1.090 329 Y CA -0.654 57.454 58.100 0.012 0.000 1.258 329 Y CB -0.886 37.638 38.460 0.106 0.000 1.346 329 Y HN 0.182 nan 8.280 nan 0.000 0.578 330 Q N 1.216 120.632 119.800 -0.640 0.000 2.144 330 Q HA 0.407 4.748 4.340 0.002 0.000 0.305 330 Q C -0.629 174.663 176.000 -1.181 0.000 0.876 330 Q CA -0.255 54.861 55.803 -1.145 0.000 1.130 330 Q CB 1.388 29.565 28.738 -0.935 0.000 1.267 330 Q HN 0.219 nan 8.270 nan 0.000 0.433 331 S N 0.847 116.200 115.700 -0.579 0.000 2.706 331 S HA 0.337 4.808 4.470 0.002 0.000 0.270 331 S C -1.495 173.193 174.600 0.148 0.000 1.163 331 S CA -0.697 57.381 58.200 -0.204 0.000 1.042 331 S CB 0.521 63.588 63.200 -0.222 0.000 1.079 331 S HN 0.213 nan 8.310 nan 0.000 0.474 332 N N 4.550 123.403 118.700 0.255 0.000 2.406 332 N HA 0.394 5.135 4.740 0.002 0.000 0.251 332 N C -0.796 174.837 175.510 0.205 0.000 1.069 332 N CA -0.003 53.181 53.050 0.223 0.000 0.947 332 N CB 0.627 39.229 38.487 0.191 0.000 1.111 332 N HN 0.716 nan 8.380 nan 0.000 0.497 333 Y N -1.263 119.045 120.300 0.015 0.000 2.605 333 Y HA 0.537 5.088 4.550 0.002 0.000 0.343 333 Y C -0.317 175.584 175.900 0.002 0.000 1.036 333 Y CA -1.420 56.678 58.100 -0.002 0.000 1.065 333 Y CB 0.870 39.316 38.460 -0.023 0.000 1.288 333 Y HN 0.184 nan 8.280 nan 0.000 0.481 334 E N 3.921 124.141 120.200 0.034 0.000 2.194 334 E HA 0.174 4.525 4.350 0.002 0.000 0.284 334 E C -1.926 174.670 176.600 -0.008 0.000 1.035 334 E CA -1.959 54.407 56.400 -0.057 0.000 0.836 334 E CB 1.216 30.931 29.700 0.025 0.000 1.070 334 E HN 0.524 nan 8.360 nan 0.000 0.401 335 P HA -0.070 nan 4.420 nan 0.000 0.229 335 P C 0.827 178.195 177.300 0.113 0.000 1.160 335 P CA 0.955 64.060 63.100 0.008 0.000 0.777 335 P CB 0.374 31.982 31.700 -0.153 0.000 0.814 336 G N 0.562 109.391 108.800 0.048 0.000 2.552 336 G HA2 -0.300 3.661 3.960 0.002 0.000 0.265 336 G HA3 -0.300 3.661 3.960 0.002 0.000 0.265 336 G C 1.028 175.982 174.900 0.091 0.000 1.234 336 G CA 0.323 45.464 45.100 0.069 0.000 0.944 336 G HN 0.168 nan 8.290 nan 0.000 0.568 337 S N 0.689 116.438 115.700 0.082 0.000 2.507 337 S HA -0.040 4.431 4.470 0.002 0.000 0.235 337 S C 2.518 177.167 174.600 0.082 0.000 0.988 337 S CA 2.210 60.456 58.200 0.075 0.000 0.944 337 S CB -0.499 62.701 63.200 -0.001 0.000 0.762 337 S HN 1.400 nan 8.310 nan 0.000 0.526 338 T N -0.037 114.596 114.554 0.132 0.000 2.962 338 T HA -0.031 4.320 4.350 0.002 0.000 0.270 338 T C 1.576 176.387 174.700 0.186 0.000 1.088 338 T CA 0.869 63.092 62.100 0.204 0.000 1.127 338 T CB -0.415 68.664 68.868 0.351 0.000 0.883 338 T HN 0.242 nan 8.240 nan 0.000 0.493 339 M N 1.445 121.099 119.600 0.090 0.000 2.358 339 M HA 0.086 4.567 4.480 0.002 0.000 0.264 339 M C 1.874 178.238 176.300 0.107 0.000 1.064 339 M CA 1.167 56.486 55.300 0.032 0.000 1.093 339 M CB -0.611 31.964 32.600 -0.042 0.000 1.401 339 M HN 0.137 nan 8.290 nan 0.000 0.440 340 K N -1.126 119.359 120.400 0.141 0.000 2.152 340 K HA -0.118 4.203 4.320 0.002 0.000 0.206 340 K C 1.741 178.555 176.600 0.357 0.000 1.048 340 K CA 1.430 57.842 56.287 0.207 0.000 0.933 340 K CB -0.376 32.220 32.500 0.160 0.000 0.721 340 K HN 0.254 nan 8.250 nan 0.000 0.447 341 V N 1.033 121.154 119.914 0.345 0.000 2.287 341 V HA -0.284 3.837 4.120 0.002 0.000 0.248 341 V C 2.155 178.316 176.094 0.112 0.000 1.053 341 V CA 1.742 64.222 62.300 0.300 0.000 1.027 341 V CB -0.340 31.671 31.823 0.313 0.000 0.646 341 V HN 0.303 nan 8.190 nan 0.000 0.447 342 M N -1.362 118.270 119.600 0.053 0.000 2.254 342 M HA -0.034 4.447 4.480 0.002 0.000 0.265 342 M C 1.957 178.311 176.300 0.091 0.000 1.066 342 M CA 1.659 56.898 55.300 -0.103 0.000 1.123 342 M CB -0.681 31.715 32.600 -0.341 0.000 1.388 342 M HN 0.369 nan 8.290 nan 0.000 0.425 343 M N -0.521 119.110 119.600 0.051 0.000 2.200 343 M HA -0.068 4.413 4.480 0.002 0.000 0.265 343 M C 1.761 177.897 176.300 -0.273 0.000 1.066 343 M CA 1.563 56.696 55.300 -0.279 0.000 1.127 343 M CB -0.504 31.829 32.600 -0.446 0.000 1.379 343 M HN 0.253 nan 8.290 nan 0.000 0.420 344 L N 0.509 121.602 121.223 -0.216 0.000 1.988 344 L HA 0.047 4.388 4.340 0.002 0.000 0.207 344 L C 2.377 178.993 176.870 -0.424 0.000 1.071 344 L CA 2.320 56.892 54.840 -0.446 0.000 0.744 344 L CB -1.428 40.208 42.059 -0.706 0.000 0.893 344 L HN 0.331 nan 8.230 nan 0.000 0.433 345 A N -0.309 122.366 122.820 -0.241 0.000 1.917 345 A HA -0.235 4.086 4.320 0.002 0.000 0.219 345 A C 2.450 179.950 177.584 -0.139 0.000 1.182 345 A CA 2.340 54.306 52.037 -0.119 0.000 0.633 345 A CB -1.343 17.708 19.000 0.086 0.000 0.819 345 A HN 0.648 nan 8.150 nan 0.000 0.448 346 A N -0.366 122.350 122.820 -0.174 0.000 1.877 346 A HA 0.158 4.479 4.320 0.002 0.000 0.216 346 A C 2.540 179.809 177.584 -0.525 0.000 1.186 346 A CA 2.244 53.928 52.037 -0.587 0.000 0.620 346 A CB -1.073 17.686 19.000 -0.401 0.000 0.822 346 A HN 1.113 nan 8.150 nan 0.000 0.443 347 A N 0.048 122.669 122.820 -0.332 0.000 1.877 347 A HA -0.072 4.249 4.320 0.002 0.000 0.216 347 A C 2.121 179.641 177.584 -0.107 0.000 1.186 347 A CA 1.500 53.412 52.037 -0.209 0.000 0.620 347 A CB -0.688 18.188 19.000 -0.206 0.000 0.822 347 A HN 0.499 nan 8.150 nan 0.000 0.443 348 I N -0.203 120.264 120.570 -0.172 0.000 2.118 348 I HA -0.311 3.860 4.170 0.002 0.000 0.241 348 I C 2.294 178.407 176.117 -0.006 0.000 1.070 348 I CA 2.143 63.412 61.300 -0.052 0.000 1.327 348 I CB -0.583 37.330 38.000 -0.146 0.000 1.034 348 I HN 0.400 nan 8.210 nan 0.000 0.405 349 D N 0.774 121.152 120.400 -0.036 0.000 2.221 349 D HA -0.242 4.399 4.640 0.002 0.000 0.204 349 D C 1.743 178.120 176.300 0.128 0.000 0.982 349 D CA 1.087 55.120 54.000 0.054 0.000 0.857 349 D CB -0.095 40.762 40.800 0.095 0.000 0.934 349 D HN 0.173 nan 8.370 nan 0.000 0.475 350 N N -0.130 118.625 118.700 0.092 0.000 2.322 350 N HA -0.000 4.740 4.740 0.002 0.000 0.194 350 N C -0.607 174.957 175.510 0.091 0.000 1.126 350 N CA 0.139 53.286 53.050 0.162 0.000 0.845 350 N CB -0.301 38.304 38.487 0.196 0.000 0.976 350 N HN 0.111 nan 8.380 nan 0.000 0.475 351 N N -1.241 117.499 118.700 0.067 0.000 2.708 351 N HA -0.185 4.556 4.740 0.002 0.000 0.249 351 N C -0.976 174.554 175.510 0.033 0.000 1.097 351 N CA 1.271 54.353 53.050 0.052 0.000 0.710 351 N CB -1.532 36.983 38.487 0.046 0.000 1.032 351 N HN 0.397 nan 8.380 nan 0.000 0.551 352 T N -3.550 111.021 114.554 0.028 0.000 3.483 352 T HA 0.340 4.691 4.350 0.002 0.000 0.258 352 T C -0.654 174.032 174.700 -0.024 0.000 1.013 352 T CA -0.563 61.526 62.100 -0.019 0.000 1.078 352 T CB -0.244 68.609 68.868 -0.026 0.000 1.111 352 T HN 0.250 nan 8.240 nan 0.000 0.538 353 F N 3.431 123.277 119.950 -0.174 0.000 2.686 353 F HA 0.447 4.975 4.527 0.002 0.000 0.365 353 F C -2.516 173.201 175.800 -0.139 0.000 1.196 353 F CA -2.701 55.169 58.000 -0.218 0.000 1.198 353 F CB 1.608 40.502 39.000 -0.175 0.000 1.454 353 F HN -0.008 nan 8.300 nan 0.000 0.539 354 P HA 0.178 nan 4.420 nan 0.000 0.256 354 P C 1.093 178.055 177.300 -0.563 0.000 1.688 354 P CA 0.244 63.111 63.100 -0.389 0.000 1.162 354 P CB 0.619 32.227 31.700 -0.153 0.000 1.870 355 G N 3.008 111.249 108.800 -0.931 0.000 2.503 355 G HA2 -0.269 3.692 3.960 0.002 0.000 0.221 355 G HA3 -0.269 3.692 3.960 0.002 0.000 0.221 355 G C 1.446 176.218 174.900 -0.212 0.000 1.131 355 G CA 0.870 45.496 45.100 -0.790 0.000 0.756 355 G HN 0.519 nan 8.290 nan 0.000 0.572 356 G N -0.449 108.276 108.800 -0.125 0.000 2.662 356 G HA2 0.130 4.091 3.960 0.002 0.000 0.212 356 G HA3 0.130 4.091 3.960 0.002 0.000 0.212 356 G C 0.637 175.533 174.900 -0.005 0.000 1.141 356 G CA 0.201 45.278 45.100 -0.039 0.000 0.797 356 G HN 0.516 nan 8.290 nan 0.000 0.531 357 E N 0.791 121.014 120.200 0.039 0.000 2.414 357 E HA 0.217 4.568 4.350 0.002 0.000 0.263 357 E C -0.451 176.181 176.600 0.053 0.000 1.000 357 E CA -0.323 56.134 56.400 0.095 0.000 0.914 357 E CB 0.810 30.623 29.700 0.187 0.000 0.948 357 E HN -0.067 nan 8.360 nan 0.000 0.444 358 V N 5.096 124.992 119.914 -0.030 0.000 2.743 358 V HA 0.402 4.523 4.120 0.002 0.000 0.301 358 V C -0.246 175.752 176.094 -0.160 0.000 1.057 358 V CA -0.125 62.081 62.300 -0.156 0.000 1.006 358 V CB 0.814 32.547 31.823 -0.151 0.000 1.024 358 V HN 0.592 nan 8.190 nan 0.000 0.473 359 F N 1.412 121.101 119.950 -0.435 0.000 2.613 359 F HA 0.495 5.023 4.527 0.002 0.000 0.310 359 F C -0.565 175.090 175.800 -0.242 0.000 1.085 359 F CA -1.287 56.482 58.000 -0.385 0.000 0.945 359 F CB 1.527 40.103 39.000 -0.707 0.000 1.298 359 F HN 0.448 nan 8.300 nan 0.000 0.455 360 N N 1.157 119.832 118.700 -0.042 0.000 2.411 360 N HA 0.179 4.920 4.740 0.002 0.000 0.259 360 N C 0.488 176.010 175.510 0.020 0.000 1.103 360 N CA 0.175 53.172 53.050 -0.089 0.000 0.954 360 N CB 0.959 39.437 38.487 -0.015 0.000 1.085 360 N HN 0.844 nan 8.380 nan 0.000 0.485 361 S N 1.585 117.197 115.700 -0.145 0.000 2.631 361 S HA -0.002 4.469 4.470 0.002 0.000 0.217 361 S C 0.591 175.203 174.600 0.020 0.000 0.958 361 S CA -0.534 57.668 58.200 0.004 0.000 0.920 361 S CB -0.271 62.827 63.200 -0.171 0.000 0.776 361 S HN 0.531 nan 8.310 nan 0.000 0.517 362 S N 1.023 116.722 115.700 -0.002 0.000 2.614 362 S HA 0.304 4.775 4.470 0.002 0.000 0.265 362 S C -0.099 174.514 174.600 0.023 0.000 1.303 362 S CA -0.794 57.404 58.200 -0.005 0.000 1.000 362 S CB 0.060 63.250 63.200 -0.017 0.000 0.935 362 S HN 0.528 nan 8.310 nan 0.000 0.551 363 E N 0.375 120.584 120.200 0.014 0.000 2.760 363 E HA -0.034 4.317 4.350 0.002 0.000 0.268 363 E C -0.737 175.887 176.600 0.040 0.000 0.935 363 E CA 0.574 56.990 56.400 0.025 0.000 0.960 363 E CB -0.007 29.706 29.700 0.022 0.000 0.931 363 E HN 0.423 nan 8.360 nan 0.000 0.483 364 L N 3.066 124.320 121.223 0.051 0.000 2.334 364 L HA 0.395 4.736 4.340 0.002 0.000 0.276 364 L C 0.149 177.056 176.870 0.062 0.000 1.014 364 L CA -0.661 54.215 54.840 0.060 0.000 0.815 364 L CB 1.489 43.593 42.059 0.074 0.000 1.268 364 L HN 0.340 nan 8.230 nan 0.000 0.428 365 K N 3.967 124.400 120.400 0.056 0.000 2.293 365 K HA 0.597 4.918 4.320 0.002 0.000 0.267 365 K C -1.226 175.408 176.600 0.058 0.000 1.010 365 K CA -0.426 55.895 56.287 0.056 0.000 0.875 365 K CB 1.015 33.541 32.500 0.045 0.000 1.106 365 K HN 0.503 nan 8.250 nan 0.000 0.450 366 I N 4.568 125.178 120.570 0.066 0.000 2.410 366 I HA 0.268 4.439 4.170 0.002 0.000 0.286 366 I C 0.660 176.810 176.117 0.055 0.000 1.009 366 I CA -0.372 60.964 61.300 0.061 0.000 1.111 366 I CB 1.463 39.505 38.000 0.070 0.000 1.262 366 I HN 0.990 nan 8.210 nan 0.000 0.443 367 A N 5.909 128.756 122.820 0.044 0.000 5.395 367 A HA -0.322 3.999 4.320 0.002 0.000 0.324 367 A C 1.481 179.088 177.584 0.038 0.000 1.813 367 A CA 1.795 53.854 52.037 0.037 0.000 0.714 367 A CB -1.313 17.708 19.000 0.034 0.000 1.374 367 A HN 0.905 nan 8.150 nan 0.000 0.390 368 D N 0.924 121.345 120.400 0.036 0.000 2.363 368 D HA 0.388 5.029 4.640 0.002 0.000 0.220 368 D C 0.739 177.067 176.300 0.047 0.000 0.994 368 D CA 1.177 55.198 54.000 0.035 0.000 0.890 368 D CB -0.500 40.316 40.800 0.026 0.000 0.906 368 D HN 1.261 nan 8.370 nan 0.000 0.530 369 A N 0.105 122.961 122.820 0.060 0.000 2.311 369 A HA 0.600 4.921 4.320 0.002 0.000 0.334 369 A C -0.268 177.367 177.584 0.085 0.000 1.139 369 A CA -0.491 51.595 52.037 0.082 0.000 0.830 369 A CB 1.424 20.486 19.000 0.104 0.000 1.234 369 A HN 0.040 nan 8.150 nan 0.000 0.483 370 T N 1.556 116.167 114.554 0.095 0.000 2.824 370 T HA 0.532 4.883 4.350 0.002 0.000 0.282 370 T C -0.500 174.263 174.700 0.104 0.000 0.993 370 T CA 0.057 62.208 62.100 0.086 0.000 0.967 370 T CB 0.612 69.520 68.868 0.066 0.000 0.960 370 T HN 0.418 nan 8.240 nan 0.000 0.441 371 I N 3.487 124.115 120.570 0.096 0.000 2.330 371 I HA 0.452 4.623 4.170 0.002 0.000 0.289 371 I C 0.447 176.568 176.117 0.006 0.000 1.001 371 I CA -0.569 60.776 61.300 0.076 0.000 1.193 371 I CB 1.029 39.115 38.000 0.144 0.000 1.345 371 I HN 0.288 nan 8.210 nan 0.000 0.461 372 R N 3.672 124.149 120.500 -0.039 0.000 2.778 372 R HA 0.433 4.774 4.340 0.002 0.000 0.277 372 R C -1.081 175.175 176.300 -0.073 0.000 0.977 372 R CA -0.943 55.136 56.100 -0.034 0.000 0.950 372 R CB 1.794 32.092 30.300 -0.003 0.000 1.165 372 R HN 0.437 nan 8.270 nan 0.000 0.474 373 D N 0.980 121.350 120.400 -0.050 0.000 2.354 373 D HA 0.024 4.665 4.640 0.002 0.000 0.247 373 D C 0.927 177.212 176.300 -0.026 0.000 1.138 373 D CA -0.228 53.739 54.000 -0.054 0.000 0.958 373 D CB 0.497 41.237 40.800 -0.100 0.000 1.144 373 D HN 0.564 nan 8.370 nan 0.000 0.458 374 W N 0.254 121.523 121.300 -0.052 0.000 2.678 374 W HA -0.008 4.653 4.660 0.002 0.000 0.256 374 W C -0.048 176.467 176.519 -0.006 0.000 1.280 374 W CA 0.094 57.408 57.345 -0.051 0.000 1.345 374 W CB -0.456 28.948 29.460 -0.094 0.000 1.118 374 W HN 0.128 nan 8.180 nan 0.000 0.629 375 D N 1.646 121.666 120.400 -0.633 0.000 2.371 375 D HA -0.064 4.576 4.640 0.002 0.000 0.221 375 D C 1.090 177.270 176.300 -0.201 0.000 0.986 375 D CA 0.457 54.145 54.000 -0.519 0.000 0.899 375 D CB -0.187 40.287 40.800 -0.543 0.000 0.902 375 D HN -0.091 nan 8.370 nan 0.000 0.530 376 V N 1.533 121.379 119.914 -0.114 0.000 2.583 376 V HA -0.123 3.998 4.120 0.002 0.000 0.302 376 V C 0.224 176.301 176.094 -0.029 0.000 1.033 376 V CA 0.305 62.573 62.300 -0.054 0.000 1.194 376 V CB -1.147 30.666 31.823 -0.017 0.000 0.879 376 V HN 0.479 nan 8.190 nan 0.000 0.482 381 T N -0.850 113.667 114.554 -0.061 0.000 5.393 381 T HA -0.028 4.323 4.350 0.002 0.000 0.267 381 T C 0.419 175.086 174.700 -0.056 0.000 2.207 381 T CA 1.695 63.764 62.100 -0.052 0.000 3.771 381 T CB -1.265 67.578 68.868 -0.043 0.000 0.494 381 T HN 1.447 nan 8.240 nan 0.000 1.125 382 G N -0.899 107.860 108.800 -0.068 0.000 2.013 382 G HA2 0.472 4.433 3.960 0.002 0.000 0.076 382 G HA3 0.472 4.433 3.960 0.002 0.000 0.076 382 G C 0.892 175.744 174.900 -0.081 0.000 1.053 382 G CA 0.886 45.943 45.100 -0.072 0.000 1.230 382 G HN 2.074 nan 8.290 nan 0.000 0.431 383 G N 0.366 109.123 108.800 -0.072 0.000 2.728 383 G HA2 0.096 4.057 3.960 0.002 0.000 0.269 383 G HA3 0.096 4.057 3.960 0.002 0.000 0.269 383 G C 0.234 175.088 174.900 -0.076 0.000 1.334 383 G CA 1.352 46.409 45.100 -0.072 0.000 0.974 383 G HN 1.602 nan 8.290 nan 0.000 0.550 384 R N 0.161 120.613 120.500 -0.081 0.000 2.561 384 R HA 0.714 5.055 4.340 0.002 0.000 0.297 384 R C 0.204 176.419 176.300 -0.141 0.000 0.969 384 R CA -0.636 55.413 56.100 -0.085 0.000 0.879 384 R CB 0.975 31.252 30.300 -0.037 0.000 1.178 384 R HN 0.505 nan 8.270 nan 0.000 0.445 385 M N 5.964 125.444 119.600 -0.201 0.000 2.188 385 M HA 0.253 4.734 4.480 0.002 0.000 0.354 385 M C 0.249 176.300 176.300 -0.415 0.000 1.342 385 M CA 0.112 55.203 55.300 -0.349 0.000 1.117 385 M CB 1.109 33.506 32.600 -0.339 0.000 1.670 385 M HN 0.477 nan 8.290 nan 0.000 0.466 386 M N 1.190 120.409 119.600 -0.634 0.000 2.228 386 M HA 0.386 4.867 4.480 0.002 0.000 0.326 386 M C 0.375 176.347 176.300 -0.546 0.000 1.122 386 M CA -0.640 54.265 55.300 -0.658 0.000 1.161 386 M CB 0.037 32.127 32.600 -0.850 0.000 1.437 386 M HN 0.663 nan 8.290 nan 0.000 0.465 387 T N -1.776 112.591 114.554 -0.310 0.000 2.882 387 T HA 0.321 4.672 4.350 0.002 0.000 0.287 387 T C 0.583 175.334 174.700 0.085 0.000 1.014 387 T CA -0.484 61.548 62.100 -0.114 0.000 1.049 387 T CB 0.563 69.398 68.868 -0.055 0.000 1.001 387 T HN 0.522 nan 8.240 nan 0.000 0.525 388 F N 1.024 121.092 119.950 0.196 0.000 2.161 388 F HA -0.083 4.445 4.527 0.002 0.000 0.300 388 F C 3.062 179.030 175.800 0.279 0.000 1.089 388 F CA 1.752 59.856 58.000 0.173 0.000 1.282 388 F CB -0.964 38.001 39.000 -0.058 0.000 1.010 388 F HN 0.600 nan 8.300 nan 0.000 0.485 389 S N -0.430 115.495 115.700 0.375 0.000 2.359 389 S HA -0.285 4.186 4.470 0.002 0.000 0.224 389 S C 1.925 176.722 174.600 0.330 0.000 1.035 389 S CA 1.584 60.025 58.200 0.402 0.000 1.018 389 S CB -0.511 62.844 63.200 0.258 0.000 0.876 389 S HN 0.488 nan 8.310 nan 0.000 0.448 390 Q N 0.305 120.196 119.800 0.151 0.000 2.119 390 Q HA -0.005 4.335 4.340 0.002 0.000 0.201 390 Q C 2.549 178.599 176.000 0.083 0.000 0.972 390 Q CA 1.111 56.897 55.803 -0.027 0.000 0.847 390 Q CB -0.528 27.884 28.738 -0.542 0.000 0.903 390 Q HN 0.636 nan 8.270 nan 0.000 0.433 391 G N 0.368 109.302 108.800 0.224 0.000 2.450 391 G HA2 -0.286 3.675 3.960 0.002 0.000 0.220 391 G HA3 -0.286 3.675 3.960 0.002 0.000 0.220 391 G C 1.146 176.258 174.900 0.353 0.000 1.130 391 G CA 0.544 45.871 45.100 0.380 0.000 0.760 391 G HN 0.314 nan 8.290 nan 0.000 0.557 392 F N 2.203 122.291 119.950 0.230 0.000 2.060 392 F HA 0.136 4.664 4.527 0.001 0.000 0.295 392 F C 2.841 178.756 175.800 0.192 0.000 1.120 392 F CA 1.456 59.567 58.000 0.184 0.000 1.205 392 F CB -0.403 38.692 39.000 0.158 0.000 0.986 392 F HN 0.212 nan 8.300 nan 0.000 0.470 393 A N -1.016 121.997 122.820 0.322 0.000 1.948 393 A HA -0.322 3.999 4.320 0.002 0.000 0.220 393 A C 1.846 179.567 177.584 0.227 0.000 1.177 393 A CA 2.240 54.419 52.037 0.237 0.000 0.636 393 A CB -1.340 17.855 19.000 0.325 0.000 0.815 393 A HN 0.677 nan 8.150 nan 0.000 0.449 394 H N -1.080 118.112 119.070 0.203 0.000 2.539 394 H HA 0.234 4.791 4.556 0.002 0.000 0.267 394 H C 0.795 176.313 175.328 0.316 0.000 0.982 394 H CA 0.687 56.916 56.048 0.303 0.000 1.146 394 H CB -0.087 29.866 29.762 0.318 0.000 1.382 394 H HN 0.340 nan 8.280 nan 0.000 0.577 395 S N 0.019 115.799 115.700 0.134 0.000 3.628 395 S HA -0.241 4.230 4.470 0.002 0.000 0.373 395 S C 0.108 174.817 174.600 0.182 0.000 0.968 395 S CA 0.534 58.765 58.200 0.052 0.000 1.215 395 S CB -1.752 61.420 63.200 -0.046 0.000 0.912 395 S HN 0.627 nan 8.310 nan 0.000 0.495 396 S N 0.952 116.789 115.700 0.228 0.000 2.465 396 S HA 0.281 4.752 4.470 0.002 0.000 0.280 396 S C 1.322 175.965 174.600 0.072 0.000 1.232 396 S CA -0.389 57.931 58.200 0.201 0.000 1.066 396 S CB 0.380 63.782 63.200 0.337 0.000 0.929 396 S HN 0.592 nan 8.310 nan 0.000 0.494 397 N N 4.185 122.850 118.700 -0.057 0.000 2.188 397 N HA -0.082 4.659 4.740 0.002 0.000 0.184 397 N C 1.733 177.191 175.510 -0.086 0.000 1.018 397 N CA 1.005 53.896 53.050 -0.265 0.000 0.858 397 N CB -0.550 37.489 38.487 -0.747 0.000 0.989 397 N HN 0.473 nan 8.380 nan 0.000 0.426 398 V N 0.779 120.683 119.914 -0.016 0.000 2.295 398 V HA -0.155 3.966 4.120 0.002 0.000 0.246 398 V C 2.424 178.507 176.094 -0.018 0.000 1.049 398 V CA 2.047 64.377 62.300 0.050 0.000 1.024 398 V CB -1.301 30.596 31.823 0.123 0.000 0.648 398 V HN 0.336 nan 8.190 nan 0.000 0.447 399 G N -0.055 108.664 108.800 -0.136 0.000 2.491 399 G HA2 -0.278 3.683 3.960 0.002 0.000 0.218 399 G HA3 -0.278 3.683 3.960 0.002 0.000 0.218 399 G C 1.512 176.333 174.900 -0.130 0.000 1.180 399 G CA 1.371 46.104 45.100 -0.612 0.000 0.774 399 G HN 0.342 nan 8.290 nan 0.000 0.562 400 M N 0.683 120.280 119.600 -0.005 0.000 2.117 400 M HA -0.028 4.453 4.480 0.002 0.000 0.262 400 M C 2.675 178.961 176.300 -0.023 0.000 1.065 400 M CA 1.475 56.786 55.300 0.017 0.000 1.114 400 M CB -1.882 30.770 32.600 0.087 0.000 1.361 400 M HN 0.144 nan 8.290 nan 0.000 0.408 401 T N 1.815 116.406 114.554 0.062 0.000 2.684 401 T HA -0.095 4.256 4.350 0.002 0.000 0.267 401 T C 2.092 176.791 174.700 -0.001 0.000 1.036 401 T CA 1.178 63.318 62.100 0.066 0.000 1.148 401 T CB -0.365 68.599 68.868 0.160 0.000 0.863 401 T HN 0.307 nan 8.240 nan 0.000 0.436 402 L N 0.374 121.602 121.223 0.009 0.000 2.131 402 L HA -0.032 4.308 4.340 0.002 0.000 0.210 402 L C 2.418 179.250 176.870 -0.064 0.000 1.092 402 L CA 0.944 55.798 54.840 0.022 0.000 0.759 402 L CB -0.511 41.612 42.059 0.106 0.000 0.903 402 L HN 0.274 nan 8.230 nan 0.000 0.435 403 L N -0.612 120.527 121.223 -0.141 0.000 2.141 403 L HA -0.168 4.173 4.340 0.002 0.000 0.209 403 L C 2.700 179.441 176.870 -0.215 0.000 1.094 403 L CA 0.910 55.593 54.840 -0.261 0.000 0.763 403 L CB -0.434 41.468 42.059 -0.263 0.000 0.908 403 L HN 0.339 nan 8.230 nan 0.000 0.437 404 E N -0.001 120.070 120.200 -0.215 0.000 2.107 404 E HA -0.191 4.160 4.350 0.002 0.000 0.191 404 E C 2.019 178.572 176.600 -0.080 0.000 0.982 404 E CA 0.852 57.118 56.400 -0.224 0.000 0.809 404 E CB 0.186 29.691 29.700 -0.326 0.000 0.756 404 E HN 0.460 nan 8.360 nan 0.000 0.459 405 Q N 0.703 120.472 119.800 -0.051 0.000 2.124 405 Q HA -0.126 4.215 4.340 0.002 0.000 0.202 405 Q C 2.120 178.116 176.000 -0.007 0.000 0.977 405 Q CA 1.010 56.809 55.803 -0.006 0.000 0.850 405 Q CB -0.201 28.544 28.738 0.013 0.000 0.901 405 Q HN 0.297 nan 8.270 nan 0.000 0.429 406 K N 0.357 120.733 120.400 -0.041 0.000 2.026 406 K HA -0.089 4.232 4.320 0.002 0.000 0.208 406 K C 2.131 178.724 176.600 -0.011 0.000 1.048 406 K CA 1.215 57.479 56.287 -0.040 0.000 0.929 406 K CB -0.213 32.227 32.500 -0.099 0.000 0.713 406 K HN 0.182 nan 8.250 nan 0.000 0.439 407 M N 0.183 119.776 119.600 -0.012 0.000 2.099 407 M HA -0.077 4.404 4.480 0.002 0.000 0.262 407 M C 0.362 176.712 176.300 0.084 0.000 1.067 407 M CA 1.874 57.200 55.300 0.044 0.000 1.124 407 M CB 0.085 32.712 32.600 0.045 0.000 1.353 407 M HN 0.292 nan 8.290 nan 0.000 0.410 408 G N 0.171 109.018 108.800 0.078 0.000 2.629 408 G HA2 -0.173 3.788 3.960 0.002 0.000 0.686 408 G HA3 -0.173 3.788 3.960 0.002 0.000 0.686 408 G C -0.616 174.376 174.900 0.153 0.000 1.232 408 G CA -0.255 44.903 45.100 0.096 0.000 0.803 408 G HN 0.403 nan 8.290 nan 0.000 0.638 409 D N 0.205 120.685 120.400 0.135 0.000 2.183 409 D HA 0.075 4.716 4.640 0.002 0.000 0.203 409 D C 2.686 179.076 176.300 0.150 0.000 0.969 409 D CA 1.915 56.013 54.000 0.163 0.000 0.842 409 D CB -0.312 40.554 40.800 0.109 0.000 0.957 409 D HN 0.850 nan 8.370 nan 0.000 0.484 410 A N 0.422 123.308 122.820 0.110 0.000 1.873 410 A HA -0.129 4.192 4.320 0.002 0.000 0.215 410 A C 2.345 179.989 177.584 0.101 0.000 1.186 410 A CA 1.913 53.997 52.037 0.079 0.000 0.616 410 A CB -0.826 18.206 19.000 0.053 0.000 0.823 410 A HN 0.204 nan 8.150 nan 0.000 0.442 411 T N -1.418 113.229 114.554 0.155 0.000 2.777 411 T HA -0.165 4.186 4.350 0.002 0.000 0.266 411 T C 1.644 176.577 174.700 0.388 0.000 1.040 411 T CA 1.003 63.232 62.100 0.215 0.000 1.141 411 T CB -0.381 68.638 68.868 0.251 0.000 0.868 411 T HN 0.689 nan 8.240 nan 0.000 0.444 412 W N 1.708 123.114 121.300 0.176 0.000 2.338 412 W HA -0.107 4.554 4.660 0.002 0.000 0.304 412 W C 1.767 178.393 176.519 0.177 0.000 1.212 412 W CA 0.621 58.077 57.345 0.186 0.000 1.264 412 W CB -0.384 29.130 29.460 0.090 0.000 1.142 412 W HN 0.196 nan 8.180 nan 0.000 0.512 413 L N 0.694 121.908 121.223 -0.014 0.000 2.042 413 L HA -0.286 4.055 4.340 0.002 0.000 0.210 413 L C 2.254 179.057 176.870 -0.113 0.000 1.076 413 L CA 2.203 56.952 54.840 -0.152 0.000 0.749 413 L CB -0.946 41.081 42.059 -0.053 0.000 0.893 413 L HN -0.020 nan 8.230 nan 0.000 0.432 414 D N -1.088 119.288 120.400 -0.039 0.000 2.092 414 D HA -0.260 4.381 4.640 0.002 0.000 0.193 414 D C 2.025 178.266 176.300 -0.099 0.000 0.994 414 D CA 1.564 55.511 54.000 -0.089 0.000 0.828 414 D CB -0.107 40.614 40.800 -0.132 0.000 0.963 414 D HN 0.219 nan 8.370 nan 0.000 0.450 415 Y N 0.326 120.619 120.300 -0.012 0.000 2.207 415 Y HA -0.101 4.450 4.550 0.002 0.000 0.287 415 Y C 2.280 178.212 175.900 0.053 0.000 1.156 415 Y CA 0.855 58.989 58.100 0.056 0.000 1.182 415 Y CB -0.330 38.290 38.460 0.266 0.000 0.979 415 Y HN 0.073 nan 8.280 nan 0.000 0.521 416 L N -0.307 120.870 121.223 -0.076 0.000 2.042 416 L HA -0.300 4.040 4.340 0.002 0.000 0.210 416 L C 2.150 179.068 176.870 0.079 0.000 1.076 416 L CA 1.420 56.228 54.840 -0.054 0.000 0.749 416 L CB -0.511 41.330 42.059 -0.363 0.000 0.893 416 L HN 0.309 nan 8.230 nan 0.000 0.432 417 N N -0.021 118.665 118.700 -0.024 0.000 2.216 417 N HA -0.124 4.617 4.740 0.002 0.000 0.183 417 N C 1.895 177.356 175.510 -0.082 0.000 1.017 417 N CA 0.975 53.996 53.050 -0.048 0.000 0.861 417 N CB -0.110 38.337 38.487 -0.067 0.000 0.986 417 N HN 0.336 nan 8.380 nan 0.000 0.428 418 R N -0.247 120.190 120.500 -0.105 0.000 2.127 418 R HA -0.060 4.280 4.340 0.002 0.000 0.238 418 R C 1.392 177.533 176.300 -0.264 0.000 1.134 418 R CA 0.956 56.936 56.100 -0.199 0.000 0.975 418 R CB -0.270 29.869 30.300 -0.267 0.000 0.865 418 R HN 0.176 nan 8.270 nan 0.000 0.447 419 F N 0.689 120.540 119.950 -0.165 0.000 2.780 419 F HA 0.093 4.621 4.527 0.001 0.000 0.299 419 F C 0.661 176.106 175.800 -0.592 0.000 1.146 419 F CA 0.505 58.291 58.000 -0.356 0.000 1.428 419 F CB 0.177 38.945 39.000 -0.387 0.000 1.115 419 F HN -0.112 nan 8.300 nan 0.000 0.583 420 K N -0.977 119.277 120.400 -0.244 0.000 3.291 420 K HA -0.214 4.107 4.320 0.002 0.000 0.290 420 K C -0.429 176.025 176.600 -0.243 0.000 1.235 420 K CA 0.034 56.190 56.287 -0.219 0.000 0.848 420 K CB -2.266 30.122 32.500 -0.188 0.000 1.295 420 K HN 0.110 nan 8.250 nan 0.000 0.497 421 F N 0.937 120.871 119.950 -0.027 0.000 2.459 421 F HA 0.286 4.814 4.527 0.002 0.000 0.346 421 F C 1.906 177.666 175.800 -0.067 0.000 1.128 421 F CA 1.355 59.313 58.000 -0.070 0.000 1.268 421 F CB 0.738 39.666 39.000 -0.120 0.000 1.161 421 F HN 0.260 nan 8.300 nan 0.000 0.583 422 G N 0.766 109.656 108.800 0.149 0.000 2.253 422 G HA2 -0.213 3.748 3.960 0.002 0.000 0.251 422 G HA3 -0.213 3.748 3.960 0.002 0.000 0.251 422 G C -0.469 174.454 174.900 0.039 0.000 0.998 422 G CA 0.030 45.166 45.100 0.060 0.000 0.621 422 G HN 0.645 nan 8.290 nan 0.000 0.524 423 V N 3.288 123.222 119.914 0.034 0.000 2.409 423 V HA 0.547 4.668 4.120 0.002 0.000 0.291 423 V C -1.566 174.549 176.094 0.034 0.000 1.020 423 V CA -1.651 60.662 62.300 0.021 0.000 0.848 423 V CB 1.924 33.744 31.823 -0.004 0.000 0.990 423 V HN 0.190 nan 8.190 nan 0.000 0.430 424 P HA 0.045 nan 4.420 nan 0.000 0.270 424 P C 0.932 178.277 177.300 0.074 0.000 1.227 424 P CA 0.184 63.340 63.100 0.093 0.000 0.788 424 P CB 0.572 32.350 31.700 0.130 0.000 0.926 425 T N -2.294 112.310 114.554 0.082 0.000 3.067 425 T HA -0.050 4.301 4.350 0.002 0.000 0.261 425 T C 0.723 175.520 174.700 0.162 0.000 1.110 425 T CA -0.179 61.965 62.100 0.073 0.000 1.113 425 T CB -0.496 68.364 68.868 -0.014 0.000 0.917 425 T HN 0.318 nan 8.240 nan 0.000 0.499 426 R N 0.951 121.586 120.500 0.224 0.000 3.301 426 R HA -0.169 4.172 4.340 0.002 0.000 0.249 426 R C 0.459 176.934 176.300 0.292 0.000 0.964 426 R CA 0.746 56.987 56.100 0.235 0.000 0.653 426 R CB -3.201 27.180 30.300 0.136 0.000 1.043 426 R HN 0.743 nan 8.270 nan 0.000 0.454 427 F N -2.239 117.760 119.950 0.082 0.000 2.661 427 F HA 0.358 4.886 4.527 0.002 0.000 0.298 427 F C 1.393 177.311 175.800 0.196 0.000 1.137 427 F CA 0.355 58.422 58.000 0.110 0.000 1.454 427 F CB 0.120 39.200 39.000 0.132 0.000 1.103 427 F HN 0.248 nan 8.300 nan 0.000 0.577 428 G N 0.320 109.049 108.800 -0.119 0.000 2.977 428 G HA2 -0.027 3.934 3.960 0.002 0.000 0.211 428 G HA3 -0.027 3.934 3.960 0.002 0.000 0.211 428 G C -0.224 174.613 174.900 -0.105 0.000 0.994 428 G CA -0.141 44.924 45.100 -0.058 0.000 0.795 428 G HN 0.286 nan 8.290 nan 0.000 0.518 429 L N 2.897 123.847 121.223 -0.455 0.000 2.325 429 L HA 0.574 4.915 4.340 0.002 0.000 0.279 429 L C 1.318 178.184 176.870 -0.005 0.000 1.054 429 L CA -0.426 54.214 54.840 -0.333 0.000 0.804 429 L CB 1.547 43.159 42.059 -0.745 0.000 1.200 429 L HN 0.321 nan 8.230 nan 0.000 0.436 430 T N -2.091 112.519 114.554 0.094 0.000 2.860 430 T HA 0.088 4.439 4.350 0.002 0.000 0.299 430 T C 0.235 175.094 174.700 0.264 0.000 1.045 430 T CA -0.513 61.680 62.100 0.156 0.000 1.071 430 T CB 0.678 69.613 68.868 0.113 0.000 0.985 430 T HN 0.741 nan 8.240 nan 0.000 0.537 431 D N -0.461 120.084 120.400 0.241 0.000 2.746 431 D HA -0.144 4.497 4.640 0.002 0.000 0.236 431 D C 0.042 176.595 176.300 0.420 0.000 1.129 431 D CA 0.776 54.948 54.000 0.287 0.000 0.691 431 D CB -0.981 39.968 40.800 0.249 0.000 1.077 431 D HN 0.892 nan 8.370 nan 0.000 0.432 432 E N -0.412 120.054 120.200 0.442 0.000 2.383 432 E HA 0.146 4.497 4.350 0.002 0.000 0.264 432 E C -0.012 176.903 176.600 0.525 0.000 1.050 432 E CA -0.343 56.382 56.400 0.541 0.000 0.896 432 E CB 0.605 30.595 29.700 0.482 0.000 0.982 432 E HN -0.014 nan 8.360 nan 0.000 0.424 433 Y N 0.633 121.039 120.300 0.177 0.000 2.334 433 Y HA 0.365 4.916 4.550 0.002 0.000 0.325 433 Y C 0.877 176.833 175.900 0.093 0.000 1.308 433 Y CA -0.521 57.641 58.100 0.104 0.000 1.389 433 Y CB 1.477 39.979 38.460 0.070 0.000 1.328 433 Y HN 0.646 nan 8.280 nan 0.000 0.532 434 A N 0.152 123.075 122.820 0.173 0.000 2.259 434 A HA 0.489 4.810 4.320 0.002 0.000 0.213 434 A C 1.186 178.821 177.584 0.084 0.000 1.209 434 A CA 0.515 52.612 52.037 0.100 0.000 0.910 434 A CB -0.746 18.278 19.000 0.039 0.000 0.946 434 A HN 1.220 nan 8.150 nan 0.000 0.497 435 G N -0.744 108.109 108.800 0.087 0.000 2.692 435 G HA2 -0.113 3.848 3.960 0.002 0.000 0.248 435 G HA3 -0.113 3.848 3.960 0.002 0.000 0.248 435 G C -0.282 174.622 174.900 0.006 0.000 1.340 435 G CA 0.277 45.400 45.100 0.038 0.000 0.896 435 G HN 1.057 nan 8.290 nan 0.000 0.570 436 Q N -1.433 118.355 119.800 -0.021 0.000 2.284 436 Q HA 0.610 4.951 4.340 0.002 0.000 0.269 436 Q C -0.149 175.821 176.000 -0.050 0.000 1.026 436 Q CA -0.879 54.906 55.803 -0.029 0.000 0.831 436 Q CB 1.431 30.150 28.738 -0.032 0.000 1.322 436 Q HN 0.722 nan 8.270 nan 0.000 0.419 437 L N 4.496 125.694 121.223 -0.041 0.000 2.467 437 L HA 0.378 4.719 4.340 0.002 0.000 0.270 437 L C -1.787 175.044 176.870 -0.066 0.000 1.205 437 L CA -1.715 53.087 54.840 -0.063 0.000 0.828 437 L CB 0.113 42.143 42.059 -0.049 0.000 1.101 437 L HN 0.581 nan 8.230 nan 0.000 0.479 438 P HA -0.017 nan 4.420 nan 0.000 0.265 438 P C -0.615 176.663 177.300 -0.035 0.000 1.187 438 P CA -0.223 62.845 63.100 -0.053 0.000 0.766 438 P CB 0.424 32.098 31.700 -0.043 0.000 0.820 439 A N 2.569 125.373 122.820 -0.026 0.000 2.520 439 A HA -0.007 4.314 4.320 0.002 0.000 0.235 439 A C 0.579 178.157 177.584 -0.010 0.000 1.065 439 A CA -0.001 52.025 52.037 -0.019 0.000 0.764 439 A CB -0.361 18.629 19.000 -0.017 0.000 1.002 439 A HN 0.517 nan 8.150 nan 0.000 0.502 440 D N 0.989 121.384 120.400 -0.008 0.000 2.455 440 D HA 0.331 4.972 4.640 0.002 0.000 0.234 440 D C -0.209 176.095 176.300 0.006 0.000 1.224 440 D CA 0.511 54.510 54.000 -0.000 0.000 0.999 440 D CB -0.770 40.028 40.800 -0.003 0.000 1.072 440 D HN 0.698 nan 8.370 nan 0.000 0.514 441 N N 0.305 119.013 118.700 0.013 0.000 3.127 441 N HA 0.112 4.853 4.740 0.002 0.000 0.239 441 N C 0.697 176.225 175.510 0.030 0.000 1.407 441 N CA -0.837 52.224 53.050 0.019 0.000 0.891 441 N CB 0.333 38.828 38.487 0.013 0.000 1.447 441 N HN -0.009 nan 8.380 nan 0.000 0.507 442 I N -2.018 118.572 120.570 0.034 0.000 2.493 442 I HA -0.013 4.158 4.170 0.002 0.000 0.254 442 I C 0.960 177.106 176.117 0.048 0.000 1.160 442 I CA 0.440 61.766 61.300 0.044 0.000 1.445 442 I CB -0.314 37.712 38.000 0.043 0.000 1.086 442 I HN 0.344 nan 8.210 nan 0.000 0.433 443 V N 2.303 122.242 119.914 0.042 0.000 2.283 443 V HA -0.218 3.903 4.120 0.002 0.000 0.243 443 V C 2.214 178.328 176.094 0.034 0.000 1.039 443 V CA 2.517 64.845 62.300 0.047 0.000 1.016 443 V CB -1.106 30.745 31.823 0.047 0.000 0.650 443 V HN 0.485 nan 8.190 nan 0.000 0.449 444 N N 0.043 118.756 118.700 0.022 0.000 2.188 444 N HA -0.066 4.675 4.740 0.002 0.000 0.184 444 N C 1.826 177.341 175.510 0.008 0.000 1.018 444 N CA 1.222 54.274 53.050 0.003 0.000 0.858 444 N CB -0.147 38.339 38.487 -0.002 0.000 0.989 444 N HN 0.409 nan 8.380 nan 0.000 0.426 445 I N 1.128 121.725 120.570 0.046 0.000 2.315 445 I HA -0.219 3.952 4.170 0.002 0.000 0.248 445 I C 2.519 178.727 176.117 0.152 0.000 1.117 445 I CA 0.590 61.960 61.300 0.117 0.000 1.404 445 I CB -0.436 37.642 38.000 0.130 0.000 1.071 445 I HN 0.156 nan 8.210 nan 0.000 0.419 446 A N 0.768 123.630 122.820 0.069 0.000 1.865 446 A HA -0.280 4.040 4.320 0.002 0.000 0.217 446 A C 2.249 179.769 177.584 -0.107 0.000 1.191 446 A CA 1.817 53.868 52.037 0.023 0.000 0.623 446 A CB -0.758 18.276 19.000 0.056 0.000 0.826 446 A HN 0.482 nan 8.150 nan 0.000 0.444 447 Q N 0.298 119.969 119.800 -0.215 0.000 2.224 447 Q HA -0.111 4.230 4.340 0.002 0.000 0.203 447 Q C 2.260 177.790 176.000 -0.783 0.000 0.970 447 Q CA 1.508 56.858 55.803 -0.755 0.000 0.865 447 Q CB -0.298 28.164 28.738 -0.461 0.000 0.922 447 Q HN 0.865 nan 8.270 nan 0.000 0.445 448 S N 0.568 116.122 115.700 -0.244 0.000 2.419 448 S HA -0.201 4.270 4.470 0.002 0.000 0.235 448 S C 2.035 176.688 174.600 0.088 0.000 1.019 448 S CA 1.271 59.449 58.200 -0.036 0.000 0.982 448 S CB -0.523 62.771 63.200 0.157 0.000 0.789 448 S HN 0.459 nan 8.310 nan 0.000 0.490 449 S N 2.043 117.704 115.700 -0.065 0.000 2.442 449 S HA -0.058 4.413 4.470 0.002 0.000 0.236 449 S C 1.174 175.740 174.600 -0.057 0.000 1.007 449 S CA 0.721 58.764 58.200 -0.261 0.000 0.965 449 S CB -0.979 61.970 63.200 -0.417 0.000 0.773 449 S HN 0.866 nan 8.310 nan 0.000 0.504 450 F N -0.511 119.430 119.950 -0.015 0.000 2.791 450 F HA 0.756 5.284 4.527 0.002 0.000 0.308 450 F C 1.085 176.881 175.800 -0.007 0.000 1.138 450 F CA -0.885 57.109 58.000 -0.010 0.000 1.294 450 F CB -0.154 38.840 39.000 -0.010 0.000 0.975 450 F HN 0.175 nan 8.300 nan 0.000 0.512 451 G N 0.696 109.438 108.800 -0.098 0.000 2.176 451 G HA2 -0.209 3.752 3.960 0.002 0.000 0.252 451 G HA3 -0.209 3.752 3.960 0.002 0.000 0.252 451 G C -0.211 174.622 174.900 -0.112 0.000 1.024 451 G CA 0.107 45.148 45.100 -0.097 0.000 0.755 451 G HN 0.493 nan 8.290 nan 0.000 0.507 452 Q N -1.308 118.357 119.800 -0.224 0.000 2.387 452 Q HA 0.610 4.951 4.340 0.002 0.000 0.273 452 Q C 1.076 177.006 176.000 -0.117 0.000 1.089 452 Q CA -0.052 55.677 55.803 -0.122 0.000 0.824 452 Q CB 1.522 30.234 28.738 -0.044 0.000 1.367 452 Q HN 1.338 nan 8.270 nan 0.000 0.443 453 G N 1.049 109.862 108.800 0.022 0.000 2.184 453 G HA2 -0.283 3.678 3.960 0.002 0.000 0.264 453 G HA3 -0.283 3.678 3.960 0.002 0.000 0.264 453 G C 0.040 174.910 174.900 -0.050 0.000 0.975 453 G CA 0.667 45.768 45.100 0.002 0.000 0.642 453 G HN 0.549 nan 8.290 nan 0.000 0.536 454 I N 1.184 121.699 120.570 -0.092 0.000 2.608 454 I HA 0.698 4.869 4.170 0.002 0.000 0.295 454 I C 0.099 176.121 176.117 -0.159 0.000 1.049 454 I CA -0.396 60.820 61.300 -0.141 0.000 1.063 454 I CB 2.054 39.925 38.000 -0.215 0.000 1.248 454 I HN 0.335 nan 8.210 nan 0.000 0.424 455 S N 6.924 122.532 115.700 -0.153 0.000 2.532 455 S HA 0.855 5.326 4.470 0.002 0.000 0.301 455 S C -0.598 173.869 174.600 -0.222 0.000 1.083 455 S CA -0.475 57.619 58.200 -0.176 0.000 1.025 455 S CB 1.766 64.917 63.200 -0.081 0.000 1.056 455 S HN 0.795 nan 8.310 nan 0.000 0.494 456 V N -0.840 118.860 119.914 -0.355 0.000 3.167 456 V HA 0.952 5.073 4.120 0.002 0.000 0.310 456 V C -0.189 175.765 176.094 -0.234 0.000 1.207 456 V CA -0.490 61.633 62.300 -0.294 0.000 1.059 456 V CB 1.242 32.824 31.823 -0.402 0.000 1.079 456 V HN 1.231 nan 8.190 nan 0.000 0.446 457 T N -1.513 113.041 114.554 0.001 0.000 2.950 457 T HA 0.466 4.817 4.350 0.002 0.000 0.288 457 T C 0.630 175.489 174.700 0.266 0.000 1.035 457 T CA -0.353 61.865 62.100 0.197 0.000 1.028 457 T CB 1.876 70.855 68.868 0.185 0.000 1.109 457 T HN 0.773 nan 8.240 nan 0.000 0.514 458 Q N 0.414 120.469 119.800 0.425 0.000 2.124 458 Q HA -0.114 4.227 4.340 0.002 0.000 0.202 458 Q C 2.435 178.560 176.000 0.208 0.000 0.977 458 Q CA 2.057 58.118 55.803 0.430 0.000 0.850 458 Q CB -0.658 28.312 28.738 0.386 0.000 0.901 458 Q HN 0.997 nan 8.270 nan 0.000 0.429 459 T N -0.985 113.620 114.554 0.085 0.000 2.788 459 T HA -0.200 4.151 4.350 0.002 0.000 0.268 459 T C 1.776 176.431 174.700 -0.076 0.000 1.044 459 T CA 1.182 63.225 62.100 -0.094 0.000 1.139 459 T CB -0.176 68.470 68.868 -0.372 0.000 0.867 459 T HN 0.260 nan 8.240 nan 0.000 0.454 460 Q N -0.141 119.650 119.800 -0.015 0.000 2.046 460 Q HA -0.013 4.328 4.340 0.002 0.000 0.200 460 Q C 2.497 178.448 176.000 -0.082 0.000 0.975 460 Q CA 1.254 57.042 55.803 -0.025 0.000 0.836 460 Q CB -0.239 28.562 28.738 0.105 0.000 0.896 460 Q HN 0.413 nan 8.270 nan 0.000 0.428 461 M N 0.267 119.799 119.600 -0.114 0.000 2.059 461 M HA -0.160 4.321 4.480 0.002 0.000 0.259 461 M C 2.315 178.170 176.300 -0.743 0.000 1.072 461 M CA 1.502 56.479 55.300 -0.539 0.000 1.117 461 M CB -1.015 31.229 32.600 -0.593 0.000 1.320 461 M HN 0.235 nan 8.290 nan 0.000 0.408 462 I N -0.452 119.972 120.570 -0.243 0.000 2.145 462 I HA -0.394 3.777 4.170 0.002 0.000 0.244 462 I C 2.794 178.932 176.117 0.034 0.000 1.075 462 I CA 1.628 62.970 61.300 0.070 0.000 1.332 462 I CB -0.516 37.574 38.000 0.150 0.000 1.033 462 I HN 0.353 nan 8.210 nan 0.000 0.410 463 R N 0.889 121.359 120.500 -0.051 0.000 2.082 463 R HA -0.224 4.117 4.340 0.002 0.000 0.234 463 R C 2.431 178.718 176.300 -0.022 0.000 1.136 463 R CA 1.906 57.984 56.100 -0.037 0.000 0.935 463 R CB -0.426 29.824 30.300 -0.084 0.000 0.842 463 R HN 0.380 nan 8.270 nan 0.000 0.430 464 A N 0.487 123.229 122.820 -0.130 0.000 1.948 464 A HA -0.201 4.120 4.320 0.002 0.000 0.220 464 A C 1.999 179.653 177.584 0.117 0.000 1.177 464 A CA 1.548 53.565 52.037 -0.033 0.000 0.636 464 A CB -0.789 18.050 19.000 -0.268 0.000 0.815 464 A HN 0.398 nan 8.150 nan 0.000 0.449 465 F N 1.156 121.129 119.950 0.039 0.000 2.134 465 F HA -0.164 4.364 4.527 0.002 0.000 0.299 465 F C 2.977 178.818 175.800 0.068 0.000 1.097 465 F CA 1.538 59.558 58.000 0.033 0.000 1.264 465 F CB -1.476 37.516 39.000 -0.014 0.000 1.001 465 F HN 0.433 nan 8.300 nan 0.000 0.479 466 T N -1.671 113.039 114.554 0.260 0.000 2.759 466 T HA -0.206 4.145 4.350 0.002 0.000 0.269 466 T C 2.184 176.972 174.700 0.146 0.000 1.042 466 T CA 1.225 63.425 62.100 0.167 0.000 1.140 466 T CB -0.990 67.950 68.868 0.120 0.000 0.864 466 T HN 0.184 nan 8.240 nan 0.000 0.455 467 A N 1.272 124.195 122.820 0.172 0.000 1.940 467 A HA 0.065 4.386 4.320 0.002 0.000 0.219 467 A C 2.269 179.960 177.584 0.178 0.000 1.176 467 A CA 1.540 53.673 52.037 0.161 0.000 0.631 467 A CB -0.781 18.340 19.000 0.203 0.000 0.814 467 A HN 0.518 nan 8.150 nan 0.000 0.446 468 I N -0.594 120.115 120.570 0.232 0.000 2.617 468 I HA -0.075 4.096 4.170 0.002 0.000 0.256 468 I C 2.565 178.750 176.117 0.113 0.000 1.167 468 I CA 1.195 62.604 61.300 0.182 0.000 1.469 468 I CB -0.115 38.011 38.000 0.209 0.000 1.098 468 I HN 0.285 nan 8.210 nan 0.000 0.436 469 A N -0.914 121.972 122.820 0.110 0.000 2.178 469 A HA 0.071 4.392 4.320 0.002 0.000 0.211 469 A C 1.444 179.058 177.584 0.050 0.000 1.157 469 A CA 0.483 52.561 52.037 0.068 0.000 0.780 469 A CB -0.294 18.746 19.000 0.067 0.000 0.828 469 A HN 0.393 nan 8.150 nan 0.000 0.476 470 N N 0.989 119.724 118.700 0.059 0.000 2.696 470 N HA 0.084 4.825 4.740 0.002 0.000 0.308 470 N C -1.166 174.364 175.510 0.033 0.000 1.915 470 N CA -0.122 52.951 53.050 0.039 0.000 0.906 470 N CB 0.153 38.665 38.487 0.041 0.000 1.284 470 N HN 0.113 nan 8.380 nan 0.000 0.488 471 D N 0.996 121.415 120.400 0.031 0.000 2.733 471 D HA -0.215 4.426 4.640 0.002 0.000 0.232 471 D C 1.122 177.436 176.300 0.024 0.000 1.161 471 D CA 1.594 55.609 54.000 0.024 0.000 0.653 471 D CB -1.246 39.562 40.800 0.014 0.000 1.052 471 D HN 0.822 nan 8.370 nan 0.000 0.424 472 G N -2.314 106.509 108.800 0.037 0.000 2.199 472 G HA2 -0.328 3.633 3.960 0.002 0.000 0.254 472 G HA3 -0.328 3.633 3.960 0.002 0.000 0.254 472 G C 0.374 175.273 174.900 -0.002 0.000 0.982 472 G CA 0.116 45.231 45.100 0.024 0.000 0.632 472 G HN 0.612 nan 8.290 nan 0.000 0.529 473 V N 1.996 121.915 119.914 0.007 0.000 2.405 473 V HA 0.529 4.650 4.120 0.002 0.000 0.264 473 V C 0.830 176.929 176.094 0.009 0.000 1.048 473 V CA 0.122 62.419 62.300 -0.004 0.000 0.966 473 V CB 1.367 33.190 31.823 0.000 0.000 1.015 473 V HN 0.450 nan 8.190 nan 0.000 0.477 474 M N 6.281 125.874 119.600 -0.012 0.000 2.143 474 M HA 0.419 4.900 4.480 0.002 0.000 0.348 474 M C -0.737 175.567 176.300 0.006 0.000 1.375 474 M CA -0.060 55.242 55.300 0.003 0.000 1.124 474 M CB 0.404 32.981 32.600 -0.038 0.000 1.669 474 M HN 0.531 nan 8.290 nan 0.000 0.469 475 L N 3.171 124.412 121.223 0.029 0.000 2.416 475 L HA 0.426 4.767 4.340 0.002 0.000 0.262 475 L C -0.085 176.806 176.870 0.035 0.000 1.093 475 L CA -0.594 54.266 54.840 0.032 0.000 0.801 475 L CB 1.291 43.378 42.059 0.047 0.000 1.191 475 L HN 0.566 nan 8.230 nan 0.000 0.459 476 E N 2.327 122.552 120.200 0.042 0.000 2.200 476 E HA 0.288 4.639 4.350 0.002 0.000 0.283 476 E C -2.449 174.208 176.600 0.096 0.000 1.015 476 E CA -1.931 54.505 56.400 0.060 0.000 0.819 476 E CB 1.096 30.833 29.700 0.063 0.000 1.081 476 E HN 0.118 nan 8.360 nan 0.000 0.397 477 P HA 0.047 nan 4.420 nan 0.000 0.265 477 P C -1.203 176.281 177.300 0.306 0.000 1.193 477 P CA 0.277 63.477 63.100 0.166 0.000 0.765 477 P CB 0.516 32.240 31.700 0.040 0.000 0.823 478 K N 2.072 122.643 120.400 0.286 0.000 2.426 478 K HA 0.458 4.779 4.320 0.002 0.000 0.251 478 K C -0.076 176.698 176.600 0.290 0.000 0.941 478 K CA -0.425 55.985 56.287 0.205 0.000 0.808 478 K CB 1.609 34.155 32.500 0.076 0.000 1.265 478 K HN 0.420 nan 8.250 nan 0.000 0.432 479 F N -0.616 119.403 119.950 0.115 0.000 2.880 479 F HA 0.457 4.985 4.527 0.001 0.000 0.346 479 F C -0.050 175.781 175.800 0.052 0.000 1.054 479 F CA -0.558 57.492 58.000 0.083 0.000 1.151 479 F CB 0.359 39.389 39.000 0.050 0.000 1.066 479 F HN 0.127 nan 8.300 nan 0.000 0.566 480 I N 1.296 121.589 120.570 -0.462 0.000 2.315 480 I HA 0.270 4.441 4.170 0.002 0.000 0.291 480 I C 1.148 177.211 176.117 -0.090 0.000 1.006 480 I CA -0.340 60.809 61.300 -0.252 0.000 1.265 480 I CB 1.780 39.546 38.000 -0.389 0.000 1.387 480 I HN 0.218 nan 8.210 nan 0.000 0.475 481 S N 4.669 120.381 115.700 0.021 0.000 2.427 481 S HA 0.453 4.924 4.470 0.002 0.000 0.224 481 S C 0.441 175.060 174.600 0.031 0.000 1.047 481 S CA 0.541 58.764 58.200 0.039 0.000 0.953 481 S CB 0.319 63.570 63.200 0.085 0.000 0.824 481 S HN 0.774 nan 8.310 nan 0.000 0.502 482 A N 0.145 123.015 122.820 0.085 0.000 2.605 482 A HA 0.683 5.004 4.320 0.002 0.000 0.294 482 A C -1.736 175.958 177.584 0.182 0.000 1.062 482 A CA -0.662 51.422 52.037 0.080 0.000 0.682 482 A CB 0.846 19.834 19.000 -0.019 0.000 1.278 482 A HN 0.330 nan 8.150 nan 0.000 0.410 483 I N 1.854 122.514 120.570 0.149 0.000 2.410 483 I HA 0.303 4.474 4.170 0.002 0.000 0.286 483 I C -1.227 175.037 176.117 0.245 0.000 1.009 483 I CA -0.538 60.876 61.300 0.190 0.000 1.111 483 I CB 1.587 39.645 38.000 0.097 0.000 1.262 483 I HN 0.687 nan 8.210 nan 0.000 0.443 484 Y N 5.968 126.367 120.300 0.166 0.000 2.326 484 Y HA 0.349 4.900 4.550 0.001 0.000 0.337 484 Y C -0.358 175.594 175.900 0.086 0.000 1.023 484 Y CA -0.919 57.259 58.100 0.129 0.000 1.143 484 Y CB 0.919 39.514 38.460 0.226 0.000 1.183 484 Y HN 0.444 nan 8.280 nan 0.000 0.485 485 D N 8.590 128.809 120.400 -0.301 0.000 2.412 485 D HA 0.292 4.933 4.640 0.002 0.000 0.224 485 D C -2.144 173.741 176.300 -0.691 0.000 1.093 485 D CA -2.409 51.371 54.000 -0.366 0.000 0.850 485 D CB 1.811 42.516 40.800 -0.159 0.000 1.046 485 D HN 0.344 nan 8.370 nan 0.000 0.507 486 P HA 0.029 nan 4.420 nan 0.000 0.249 486 P C 0.729 177.891 177.300 -0.230 0.000 1.229 486 P CA 0.257 63.029 63.100 -0.547 0.000 0.788 486 P CB 0.695 32.212 31.700 -0.306 0.000 1.072 487 N N 1.344 119.935 118.700 -0.181 0.000 2.081 487 N HA -0.097 4.644 4.740 0.002 0.000 0.191 487 N C 0.906 176.370 175.510 -0.077 0.000 1.053 487 N CA 1.626 54.617 53.050 -0.098 0.000 0.846 487 N CB -0.390 38.052 38.487 -0.075 0.000 1.032 487 N HN 0.258 nan 8.380 nan 0.000 0.431 488 D N 0.504 120.855 120.400 -0.081 0.000 2.358 488 D HA 0.008 4.649 4.640 0.002 0.000 0.224 488 D C -0.295 175.983 176.300 -0.038 0.000 1.123 488 D CA -0.000 53.972 54.000 -0.046 0.000 0.833 488 D CB -0.323 40.458 40.800 -0.032 0.000 0.946 488 D HN 0.114 nan 8.370 nan 0.000 0.505 489 Q N -0.118 119.635 119.800 -0.077 0.000 2.453 489 Q HA -0.182 4.159 4.340 0.002 0.000 0.294 489 Q C -0.480 175.578 176.000 0.097 0.000 1.295 489 Q CA 1.224 57.026 55.803 -0.002 0.000 0.853 489 Q CB -2.213 26.567 28.738 0.072 0.000 1.193 489 Q HN 0.670 nan 8.270 nan 0.000 0.461 490 T N -3.619 110.955 114.554 0.032 0.000 2.940 490 T HA 0.886 5.237 4.350 0.002 0.000 0.288 490 T C -0.121 174.676 174.700 0.162 0.000 1.033 490 T CA -0.412 61.740 62.100 0.087 0.000 1.033 490 T CB 2.394 71.280 68.868 0.030 0.000 1.079 490 T HN 0.371 nan 8.240 nan 0.000 0.496 491 A N 1.745 124.656 122.820 0.152 0.000 2.430 491 A HA 0.895 5.216 4.320 0.002 0.000 0.300 491 A C -0.586 177.041 177.584 0.072 0.000 1.124 491 A CA -1.268 50.862 52.037 0.155 0.000 0.766 491 A CB 1.370 20.444 19.000 0.123 0.000 1.328 491 A HN 0.862 nan 8.150 nan 0.000 0.424 492 R N 0.787 121.324 120.500 0.061 0.000 2.514 492 R HA 0.464 4.805 4.340 0.002 0.000 0.296 492 R C -1.494 174.815 176.300 0.015 0.000 1.012 492 R CA -0.619 55.497 56.100 0.028 0.000 0.897 492 R CB 2.282 32.595 30.300 0.023 0.000 1.184 492 R HN 0.670 nan 8.270 nan 0.000 0.440 493 K N 0.753 121.151 120.400 -0.003 0.000 2.203 493 K HA 0.328 4.649 4.320 0.002 0.000 0.251 493 K C -0.333 176.257 176.600 -0.016 0.000 0.944 493 K CA -0.572 55.706 56.287 -0.016 0.000 0.829 493 K CB 2.231 34.714 32.500 -0.029 0.000 1.125 493 K HN 0.315 nan 8.250 nan 0.000 0.430 494 S N 1.947 117.636 115.700 -0.018 0.000 2.537 494 S HA 0.195 4.666 4.470 0.002 0.000 0.275 494 S C -0.792 173.800 174.600 -0.012 0.000 1.272 494 S CA -0.581 57.607 58.200 -0.020 0.000 1.050 494 S CB 0.432 63.617 63.200 -0.026 0.000 0.961 494 S HN 0.375 nan 8.310 nan 0.000 0.496 495 Q N 2.477 122.270 119.800 -0.011 0.000 2.394 495 Q HA 0.300 4.641 4.340 0.002 0.000 0.273 495 Q C -0.752 175.247 176.000 -0.002 0.000 1.089 495 Q CA -0.886 54.913 55.803 -0.006 0.000 0.812 495 Q CB 1.921 30.655 28.738 -0.007 0.000 1.353 495 Q HN 0.859 nan 8.270 nan 0.000 0.438 496 K N 0.279 120.681 120.400 0.004 0.000 2.485 496 K HA 0.082 4.403 4.320 0.002 0.000 0.277 496 K C -0.247 176.358 176.600 0.008 0.000 0.990 496 K CA 0.199 56.492 56.287 0.011 0.000 0.994 496 K CB 0.850 33.359 32.500 0.014 0.000 0.906 496 K HN 0.491 nan 8.250 nan 0.000 0.488 497 E N 3.847 124.056 120.200 0.013 0.000 2.133 497 E HA 0.222 4.573 4.350 0.002 0.000 0.274 497 E C -0.953 175.654 176.600 0.011 0.000 0.930 497 E CA -0.740 55.666 56.400 0.010 0.000 0.770 497 E CB 0.918 30.626 29.700 0.013 0.000 1.104 497 E HN 0.553 nan 8.360 nan 0.000 0.403 498 I N 5.142 125.714 120.570 0.002 0.000 2.353 498 I HA 0.095 4.266 4.170 0.002 0.000 0.293 498 I C 1.000 177.110 176.117 -0.011 0.000 0.992 498 I CA -0.388 60.909 61.300 -0.004 0.000 1.268 498 I CB 1.511 39.506 38.000 -0.009 0.000 1.387 498 I HN 0.517 nan 8.210 nan 0.000 0.478 499 V N 1.987 121.890 119.914 -0.019 0.000 3.556 499 V HA 0.679 4.800 4.120 0.002 0.000 0.287 499 V C 0.551 176.614 176.094 -0.052 0.000 1.422 499 V CA 0.235 62.518 62.300 -0.029 0.000 1.038 499 V CB -0.012 31.797 31.823 -0.023 0.000 0.850 499 V HN 0.894 nan 8.190 nan 0.000 0.437 500 G N 0.332 109.096 108.800 -0.060 0.000 2.328 500 G HA2 0.274 4.235 3.960 0.002 0.000 0.295 500 G HA3 0.274 4.235 3.960 0.002 0.000 0.295 500 G C -1.867 172.976 174.900 -0.095 0.000 1.413 500 G CA -0.268 44.779 45.100 -0.088 0.000 0.817 500 G HN 0.192 nan 8.290 nan 0.000 0.546 501 N N 1.158 119.789 118.700 -0.115 0.000 2.804 501 N HA 0.321 5.062 4.740 0.002 0.000 0.251 501 N C -1.452 173.956 175.510 -0.170 0.000 1.250 501 N CA -1.763 51.220 53.050 -0.113 0.000 0.820 501 N CB 1.994 40.438 38.487 -0.071 0.000 1.156 501 N HN 0.228 nan 8.380 nan 0.000 0.512 502 P HA -0.073 nan 4.420 nan 0.000 0.216 502 P C 0.716 177.887 177.300 -0.216 0.000 1.153 502 P CA 1.084 63.909 63.100 -0.458 0.000 0.848 502 P CB 0.271 31.260 31.700 -1.185 0.000 0.787 503 V N -3.591 116.247 119.914 -0.128 0.000 3.141 503 V HA 0.695 4.816 4.120 0.002 0.000 0.312 503 V C 0.025 176.133 176.094 0.022 0.000 1.157 503 V CA -0.953 61.369 62.300 0.035 0.000 1.041 503 V CB 1.413 33.295 31.823 0.098 0.000 1.071 503 V HN 0.182 nan 8.190 nan 0.000 0.441 504 S N 0.549 116.275 115.700 0.043 0.000 2.614 504 S HA 0.282 4.753 4.470 0.002 0.000 0.265 504 S C 0.956 175.571 174.600 0.024 0.000 1.303 504 S CA 0.290 58.506 58.200 0.027 0.000 1.000 504 S CB 0.938 64.158 63.200 0.033 0.000 0.935 504 S HN 1.103 nan 8.310 nan 0.000 0.551 505 K N 0.250 120.661 120.400 0.018 0.000 2.103 505 K HA -0.187 4.134 4.320 0.002 0.000 0.207 505 K C 0.856 177.467 176.600 0.019 0.000 1.048 505 K CA 1.848 58.146 56.287 0.018 0.000 0.930 505 K CB -0.390 32.118 32.500 0.013 0.000 0.716 505 K HN 0.655 nan 8.250 nan 0.000 0.444 506 D N 0.191 120.602 120.400 0.019 0.000 2.149 506 D HA -0.042 4.599 4.640 0.002 0.000 0.201 506 D C 1.751 178.059 176.300 0.012 0.000 0.972 506 D CA 1.098 55.110 54.000 0.018 0.000 0.835 506 D CB -0.084 40.729 40.800 0.023 0.000 0.966 506 D HN 0.334 nan 8.370 nan 0.000 0.476 507 A N 1.067 123.895 122.820 0.012 0.000 1.883 507 A HA -0.096 4.225 4.320 0.002 0.000 0.217 507 A C 2.304 179.878 177.584 -0.018 0.000 1.186 507 A CA 2.294 54.325 52.037 -0.009 0.000 0.624 507 A CB -0.761 18.244 19.000 0.008 0.000 0.822 507 A HN 0.231 nan 8.150 nan 0.000 0.444 508 A N -0.521 122.308 122.820 0.015 0.000 1.933 508 A HA -0.051 4.270 4.320 0.002 0.000 0.218 508 A C 2.443 180.031 177.584 0.007 0.000 1.175 508 A CA 2.085 54.138 52.037 0.026 0.000 0.628 508 A CB -0.804 18.225 19.000 0.049 0.000 0.814 508 A HN 0.482 nan 8.150 nan 0.000 0.444 509 S N -0.220 115.484 115.700 0.006 0.000 2.345 509 S HA -0.075 4.396 4.470 0.002 0.000 0.220 509 S C 1.874 176.472 174.600 -0.003 0.000 1.031 509 S CA 1.241 59.446 58.200 0.008 0.000 0.996 509 S CB -0.501 62.707 63.200 0.014 0.000 0.882 509 S HN 0.499 nan 8.310 nan 0.000 0.445 510 L N 1.336 122.551 121.223 -0.013 0.000 2.131 510 L HA -0.137 4.204 4.340 0.002 0.000 0.210 510 L C 2.367 179.183 176.870 -0.091 0.000 1.092 510 L CA 1.219 56.047 54.840 -0.021 0.000 0.759 510 L CB -0.799 41.260 42.059 0.001 0.000 0.903 510 L HN 0.370 nan 8.230 nan 0.000 0.435 511 T N -0.717 113.755 114.554 -0.137 0.000 2.746 511 T HA -0.196 4.155 4.350 0.002 0.000 0.267 511 T C 1.906 176.541 174.700 -0.109 0.000 1.039 511 T CA 1.197 63.168 62.100 -0.215 0.000 1.142 511 T CB -0.140 68.631 68.868 -0.163 0.000 0.866 511 T HN 0.366 nan 8.240 nan 0.000 0.444 512 R N 0.562 121.045 120.500 -0.029 0.000 2.115 512 R HA -0.010 4.331 4.340 0.002 0.000 0.226 512 R C 2.686 179.008 176.300 0.036 0.000 1.100 512 R CA 1.350 57.461 56.100 0.019 0.000 0.980 512 R CB -0.572 29.743 30.300 0.025 0.000 0.875 512 R HN 0.350 nan 8.270 nan 0.000 0.445 513 T N 1.027 115.595 114.554 0.023 0.000 2.746 513 T HA -0.110 4.241 4.350 0.002 0.000 0.267 513 T C 1.368 176.114 174.700 0.077 0.000 1.039 513 T CA 1.662 63.791 62.100 0.048 0.000 1.142 513 T CB -0.278 68.617 68.868 0.045 0.000 0.866 513 T HN 0.370 nan 8.240 nan 0.000 0.444 514 N N 0.524 119.253 118.700 0.047 0.000 2.270 514 N HA 0.140 4.881 4.740 0.002 0.000 0.181 514 N C 1.854 177.525 175.510 0.267 0.000 1.016 514 N CA 0.684 53.802 53.050 0.114 0.000 0.870 514 N CB -0.224 38.212 38.487 -0.084 0.000 0.979 514 N HN 0.282 nan 8.380 nan 0.000 0.431 515 M N -0.069 119.665 119.600 0.223 0.000 2.279 515 M HA -0.106 4.375 4.480 0.002 0.000 0.264 515 M C 1.580 177.996 176.300 0.193 0.000 1.062 515 M CA 0.926 56.402 55.300 0.295 0.000 1.099 515 M CB 0.051 32.770 32.600 0.198 0.000 1.394 515 M HN 0.055 nan 8.290 nan 0.000 0.426 516 V N 0.549 120.551 119.914 0.146 0.000 2.358 516 V HA -0.249 3.872 4.120 0.002 0.000 0.246 516 V C 2.195 178.377 176.094 0.147 0.000 1.047 516 V CA 1.455 63.827 62.300 0.120 0.000 1.035 516 V CB -0.537 31.342 31.823 0.094 0.000 0.658 516 V HN 0.461 nan 8.190 nan 0.000 0.452 517 L N -0.272 121.057 121.223 0.177 0.000 2.187 517 L HA -0.174 4.167 4.340 0.002 0.000 0.213 517 L C 2.421 179.423 176.870 0.219 0.000 1.100 517 L CA 0.909 55.870 54.840 0.201 0.000 0.765 517 L CB -0.626 41.564 42.059 0.219 0.000 0.904 517 L HN 0.220 nan 8.230 nan 0.000 0.437 518 V N 0.010 120.055 119.914 0.218 0.000 2.380 518 V HA -0.268 3.853 4.120 0.002 0.000 0.251 518 V C 2.386 178.573 176.094 0.155 0.000 1.063 518 V CA 2.131 64.533 62.300 0.170 0.000 1.055 518 V CB -0.997 30.897 31.823 0.118 0.000 0.657 518 V HN 0.615 nan 8.190 nan 0.000 0.455 519 G N -0.779 108.106 108.800 0.142 0.000 2.608 519 G HA2 -0.095 3.866 3.960 0.002 0.000 0.210 519 G HA3 -0.095 3.866 3.960 0.002 0.000 0.210 519 G C 1.674 176.683 174.900 0.182 0.000 1.139 519 G CA 1.019 46.188 45.100 0.116 0.000 0.812 519 G HN 0.556 nan 8.290 nan 0.000 0.529 520 T N -2.267 112.413 114.554 0.211 0.000 3.031 520 T HA 0.078 4.429 4.350 0.002 0.000 0.254 520 T C 0.864 175.767 174.700 0.338 0.000 1.060 520 T CA 0.213 62.473 62.100 0.266 0.000 1.135 520 T CB 0.003 68.970 68.868 0.165 0.000 0.896 520 T HN 0.060 nan 8.240 nan 0.000 0.472 521 D N 3.652 124.191 120.400 0.232 0.000 2.389 521 D HA 0.092 4.733 4.640 0.002 0.000 0.263 521 D C -1.688 174.538 176.300 -0.123 0.000 1.255 521 D CA -1.578 52.496 54.000 0.123 0.000 0.914 521 D CB 1.661 42.584 40.800 0.203 0.000 1.116 521 D HN 0.135 nan 8.370 nan 0.000 0.502 522 P HA -0.074 nan 4.420 nan 0.000 0.223 522 P C 1.214 178.297 177.300 -0.362 0.000 1.151 522 P CA 0.361 62.948 63.100 -0.854 0.000 0.787 522 P CB 0.487 31.905 31.700 -0.469 0.000 0.788 523 V N -3.030 116.746 119.914 -0.230 0.000 2.788 523 V HA 0.012 4.133 4.120 0.002 0.000 0.241 523 V C 1.477 177.349 176.094 -0.369 0.000 1.083 523 V CA 1.305 63.393 62.300 -0.353 0.000 1.103 523 V CB -0.873 30.616 31.823 -0.557 0.000 0.800 523 V HN -0.023 nan 8.190 nan 0.000 0.476 524 Y N 0.758 121.117 120.300 0.098 0.000 2.426 524 Y HA 0.535 5.086 4.550 0.002 0.000 0.249 524 Y C 1.758 177.868 175.900 0.351 0.000 1.103 524 Y CA -0.343 57.905 58.100 0.248 0.000 1.256 524 Y CB -0.051 38.491 38.460 0.137 0.000 1.208 524 Y HN 0.211 nan 8.280 nan 0.000 0.519 525 G N 0.921 109.923 108.800 0.336 0.000 2.335 525 G HA2 0.194 4.155 3.960 0.002 0.000 0.268 525 G HA3 0.194 4.155 3.960 0.002 0.000 0.268 525 G C 1.028 176.080 174.900 0.255 0.000 1.228 525 G CA 0.422 45.688 45.100 0.277 0.000 0.968 525 G HN 0.372 nan 8.290 nan 0.000 0.459 526 T N 0.608 115.271 114.554 0.181 0.000 2.962 526 T HA -0.061 4.290 4.350 0.002 0.000 0.270 526 T C 1.708 176.448 174.700 0.067 0.000 1.088 526 T CA 0.858 63.010 62.100 0.085 0.000 1.127 526 T CB -0.041 68.799 68.868 -0.046 0.000 0.883 526 T HN 0.406 nan 8.240 nan 0.000 0.493 527 M N -0.069 119.584 119.600 0.089 0.000 2.484 527 M HA 0.357 4.838 4.480 0.002 0.000 0.307 527 M C -0.419 175.911 176.300 0.050 0.000 1.149 527 M CA -0.603 54.730 55.300 0.055 0.000 0.972 527 M CB 0.393 33.017 32.600 0.040 0.000 1.400 527 M HN 0.210 nan 8.290 nan 0.000 0.508 528 Y N 2.023 122.289 120.300 -0.056 0.000 2.402 528 Y HA 0.170 4.721 4.550 0.002 0.000 0.333 528 Y C 0.260 176.011 175.900 -0.249 0.000 1.076 528 Y CA -0.122 57.877 58.100 -0.170 0.000 1.299 528 Y CB 0.467 38.775 38.460 -0.254 0.000 1.197 528 Y HN 0.088 nan 8.280 nan 0.000 0.517 529 N N 5.323 123.737 118.700 -0.477 0.000 2.558 529 N HA 0.040 4.781 4.740 0.002 0.000 0.233 529 N C 0.363 175.721 175.510 -0.255 0.000 1.038 529 N CA -0.025 52.867 53.050 -0.264 0.000 0.934 529 N CB -0.029 38.331 38.487 -0.211 0.000 1.175 529 N HN 0.792 nan 8.380 nan 0.000 0.512 530 H N 1.132 120.308 119.070 0.178 0.000 2.545 530 H HA 0.000 4.557 4.556 0.002 0.000 0.282 530 H C 0.840 176.234 175.328 0.111 0.000 1.020 530 H CA 0.665 56.877 56.048 0.274 0.000 1.243 530 H CB 0.464 30.368 29.762 0.236 0.000 1.377 530 H HN 0.443 nan 8.280 nan 0.000 0.581 531 S N -0.328 115.446 115.700 0.122 0.000 2.496 531 S HA -0.031 4.440 4.470 0.002 0.000 0.224 531 S C 1.655 176.261 174.600 0.010 0.000 0.996 531 S CA 1.017 59.252 58.200 0.059 0.000 0.927 531 S CB 0.285 63.503 63.200 0.030 0.000 0.774 531 S HN 0.482 nan 8.310 nan 0.000 0.524 532 T N -1.223 113.302 114.554 -0.048 0.000 2.969 532 T HA 0.407 4.757 4.350 0.002 0.000 0.258 532 T C 1.509 176.131 174.700 -0.130 0.000 0.962 532 T CA 0.374 62.423 62.100 -0.085 0.000 0.903 532 T CB 0.676 69.479 68.868 -0.110 0.000 1.177 532 T HN 0.404 nan 8.240 nan 0.000 0.511 533 G N 2.359 111.025 108.800 -0.223 0.000 2.284 533 G HA2 -0.305 3.656 3.960 0.002 0.000 0.261 533 G HA3 -0.305 3.656 3.960 0.002 0.000 0.261 533 G C 0.155 174.767 174.900 -0.481 0.000 0.997 533 G CA 0.529 45.473 45.100 -0.261 0.000 0.621 533 G HN 0.523 nan 8.290 nan 0.000 0.534 534 K N 1.152 121.319 120.400 -0.387 0.000 2.090 534 K HA 0.508 4.829 4.320 0.002 0.000 0.249 534 K C -2.368 173.982 176.600 -0.417 0.000 0.995 534 K CA -1.962 54.140 56.287 -0.308 0.000 0.914 534 K CB 0.981 33.382 32.500 -0.166 0.000 1.057 534 K HN 0.032 nan 8.250 nan 0.000 0.462 535 P HA -0.032 nan 4.420 nan 0.000 0.273 535 P C 0.500 177.708 177.300 -0.152 0.000 1.250 535 P CA -0.103 62.881 63.100 -0.194 0.000 0.793 535 P CB 0.413 32.067 31.700 -0.077 0.000 1.011 536 T N -2.696 111.793 114.554 -0.108 0.000 2.857 536 T HA 0.006 4.356 4.350 0.002 0.000 0.266 536 T C 0.737 175.395 174.700 -0.069 0.000 1.048 536 T CA 0.813 62.860 62.100 -0.088 0.000 1.139 536 T CB -0.449 68.379 68.868 -0.066 0.000 0.874 536 T HN 0.123 nan 8.240 nan 0.000 0.455 537 V N 1.682 121.568 119.914 -0.045 0.000 2.328 537 V HA 0.658 4.779 4.120 0.002 0.000 0.278 537 V C -0.164 175.913 176.094 -0.028 0.000 1.021 537 V CA -0.475 61.806 62.300 -0.033 0.000 0.838 537 V CB 0.835 32.655 31.823 -0.004 0.000 0.999 537 V HN 0.514 nan 8.190 nan 0.000 0.447 538 T N 3.859 118.391 114.554 -0.036 0.000 2.942 538 T HA 0.553 4.904 4.350 0.002 0.000 0.327 538 T C -1.353 173.334 174.700 -0.022 0.000 1.360 538 T CA -0.285 61.800 62.100 -0.026 0.000 1.055 538 T CB 1.819 70.663 68.868 -0.040 0.000 1.261 538 T HN 0.249 nan 8.240 nan 0.000 0.485 539 V N 5.701 125.612 119.914 -0.004 0.000 2.370 539 V HA 0.424 4.545 4.120 0.002 0.000 0.283 539 V C -2.205 173.888 176.094 -0.001 0.000 1.023 539 V CA -1.936 60.365 62.300 0.001 0.000 0.857 539 V CB 1.167 33.006 31.823 0.027 0.000 0.985 539 V HN 0.743 nan 8.190 nan 0.000 0.443 540 P HA 0.261 nan 4.420 nan 0.000 0.263 540 P C 1.000 178.301 177.300 0.001 0.000 1.195 540 P CA 1.385 64.480 63.100 -0.009 0.000 0.762 540 P CB 0.623 32.315 31.700 -0.014 0.000 0.799 541 G N 2.772 111.575 108.800 0.004 0.000 2.491 541 G HA2 -0.150 3.811 3.960 0.002 0.000 0.203 541 G HA3 -0.150 3.811 3.960 0.002 0.000 0.203 541 G C -0.327 174.582 174.900 0.014 0.000 1.052 541 G CA -0.411 44.695 45.100 0.009 0.000 0.675 541 G HN 0.581 nan 8.290 nan 0.000 0.504 542 Q N 0.733 120.544 119.800 0.018 0.000 2.387 542 Q HA 0.625 4.966 4.340 0.002 0.000 0.273 542 Q C -0.943 175.071 176.000 0.024 0.000 1.089 542 Q CA -1.146 54.671 55.803 0.024 0.000 0.824 542 Q CB 1.423 30.180 28.738 0.032 0.000 1.367 542 Q HN 0.211 nan 8.270 nan 0.000 0.443 543 N N 0.691 119.407 118.700 0.028 0.000 2.518 543 N HA 0.188 4.929 4.740 0.002 0.000 0.266 543 N C -0.989 174.543 175.510 0.037 0.000 1.196 543 N CA 0.151 53.221 53.050 0.033 0.000 0.947 543 N CB 1.142 39.651 38.487 0.038 0.000 1.098 543 N HN 0.270 nan 8.380 nan 0.000 0.450 544 V N 1.053 120.991 119.914 0.039 0.000 2.487 544 V HA 0.457 4.578 4.120 0.002 0.000 0.298 544 V C 0.162 176.286 176.094 0.049 0.000 1.028 544 V CA -1.209 61.116 62.300 0.042 0.000 0.860 544 V CB 1.427 33.271 31.823 0.036 0.000 0.991 544 V HN 0.726 nan 8.190 nan 0.000 0.427 545 A N 6.515 129.363 122.820 0.048 0.000 2.404 545 A HA 0.744 5.065 4.320 0.002 0.000 0.273 545 A C -0.510 177.102 177.584 0.048 0.000 1.144 545 A CA 0.010 52.081 52.037 0.056 0.000 0.806 545 A CB -0.052 18.975 19.000 0.045 0.000 1.080 545 A HN 0.807 nan 8.150 nan 0.000 0.509 546 L N 2.376 123.643 121.223 0.073 0.000 2.354 546 L HA 0.679 5.020 4.340 0.002 0.000 0.264 546 L C -0.086 176.827 176.870 0.072 0.000 1.008 546 L CA -0.909 53.966 54.840 0.058 0.000 0.819 546 L CB 2.243 44.337 42.059 0.058 0.000 1.339 546 L HN 0.551 nan 8.230 nan 0.000 0.420 547 K N 1.546 121.969 120.400 0.040 0.000 2.588 547 K HA 0.358 4.679 4.320 0.002 0.000 0.250 547 K C -1.097 175.524 176.600 0.034 0.000 0.972 547 K CA -0.267 56.029 56.287 0.015 0.000 0.821 547 K CB 2.255 34.779 32.500 0.040 0.000 1.249 547 K HN 0.749 nan 8.250 nan 0.000 0.442 548 S N 0.943 116.644 115.700 0.002 0.000 2.672 548 S HA 0.906 5.377 4.470 0.002 0.000 0.276 548 S C 0.246 174.853 174.600 0.010 0.000 1.207 548 S CA -0.556 57.664 58.200 0.033 0.000 1.002 548 S CB 1.869 65.074 63.200 0.007 0.000 0.998 548 S HN 0.645 nan 8.310 nan 0.000 0.542 549 G N -0.208 108.610 108.800 0.029 0.000 2.755 549 G HA2 0.540 4.501 3.960 0.002 0.000 0.297 549 G HA3 0.540 4.501 3.960 0.002 0.000 0.297 549 G C -1.410 173.427 174.900 -0.105 0.000 1.441 549 G CA -0.720 44.369 45.100 -0.019 0.000 0.964 549 G HN 0.735 nan 8.290 nan 0.000 0.540 550 T N 1.061 115.476 114.554 -0.232 0.000 3.068 550 T HA 0.633 4.984 4.350 0.002 0.000 0.364 550 T C 0.226 174.734 174.700 -0.320 0.000 1.161 550 T CA -0.076 61.727 62.100 -0.495 0.000 1.155 550 T CB 1.062 69.493 68.868 -0.729 0.000 1.060 550 T HN 1.055 nan 8.240 nan 0.000 0.513 551 A N 3.183 125.901 122.820 -0.169 0.000 2.310 551 A HA 0.601 4.922 4.320 0.002 0.000 0.299 551 A C 0.266 177.872 177.584 0.037 0.000 1.147 551 A CA -0.694 51.324 52.037 -0.032 0.000 0.818 551 A CB 0.553 19.559 19.000 0.010 0.000 1.096 551 A HN 0.732 nan 8.150 nan 0.000 0.495 552 Q N 0.552 120.311 119.800 -0.069 0.000 2.373 552 Q HA 0.399 4.740 4.340 0.002 0.000 0.255 552 Q C -0.853 175.025 176.000 -0.203 0.000 0.980 552 Q CA 0.378 56.019 55.803 -0.269 0.000 0.882 552 Q CB 0.968 29.334 28.738 -0.620 0.000 1.249 552 Q HN 0.667 nan 8.270 nan 0.000 0.438 553 I N 1.322 121.834 120.570 -0.097 0.000 2.460 553 I HA 0.366 4.537 4.170 0.002 0.000 0.298 553 I C -0.011 176.267 176.117 0.268 0.000 0.989 553 I CA -0.826 60.517 61.300 0.072 0.000 1.173 553 I CB 1.657 39.660 38.000 0.005 0.000 1.338 553 I HN 0.583 nan 8.210 nan 0.000 0.456 554 A N 4.056 127.036 122.820 0.268 0.000 2.477 554 A HA 0.054 4.375 4.320 0.002 0.000 0.246 554 A C -0.087 177.522 177.584 0.041 0.000 1.078 554 A CA -0.105 52.012 52.037 0.134 0.000 0.770 554 A CB 0.013 19.035 19.000 0.036 0.000 1.011 554 A HN 0.732 nan 8.150 nan 0.000 0.494 555 D N 1.956 122.345 120.400 -0.017 0.000 2.325 555 D HA 0.096 4.737 4.640 0.002 0.000 0.251 555 D C 0.741 177.020 176.300 -0.036 0.000 1.196 555 D CA -0.121 53.865 54.000 -0.023 0.000 0.866 555 D CB 0.712 41.493 40.800 -0.031 0.000 1.101 555 D HN 0.526 nan 8.370 nan 0.000 0.476 556 E N 3.396 123.584 120.200 -0.020 0.000 2.158 556 E HA -0.087 4.264 4.350 0.002 0.000 0.191 556 E C 1.240 177.827 176.600 -0.022 0.000 0.982 556 E CA 0.848 57.236 56.400 -0.020 0.000 0.823 556 E CB 0.353 30.047 29.700 -0.010 0.000 0.766 556 E HN 0.532 nan 8.360 nan 0.000 0.468 557 K N 0.937 121.325 120.400 -0.019 0.000 2.004 557 K HA 0.031 4.352 4.320 0.002 0.000 0.217 557 K C 1.782 178.368 176.600 -0.023 0.000 1.026 557 K CA 0.871 57.147 56.287 -0.018 0.000 0.979 557 K CB -0.140 32.352 32.500 -0.014 0.000 0.818 557 K HN -0.022 nan 8.250 nan 0.000 0.447 558 N N 0.655 119.341 118.700 -0.023 0.000 2.443 558 N HA -0.050 4.691 4.740 0.002 0.000 0.184 558 N C 0.850 176.337 175.510 -0.038 0.000 1.037 558 N CA 1.179 54.214 53.050 -0.025 0.000 0.896 558 N CB -0.040 38.435 38.487 -0.019 0.000 0.959 558 N HN 0.467 nan 8.380 nan 0.000 0.442 559 G N -0.433 108.335 108.800 -0.053 0.000 2.756 559 G HA2 0.233 4.194 3.960 0.002 0.000 0.678 559 G HA3 0.233 4.194 3.960 0.002 0.000 0.678 559 G C 0.235 175.068 174.900 -0.112 0.000 1.349 559 G CA -0.287 44.763 45.100 -0.084 0.000 0.847 559 G HN 0.733 nan 8.290 nan 0.000 0.548 560 G N -0.791 107.892 108.800 -0.195 0.000 2.539 560 G HA2 0.174 4.135 3.960 0.002 0.000 0.256 560 G HA3 0.174 4.135 3.960 0.002 0.000 0.256 560 G C -0.192 174.477 174.900 -0.386 0.000 1.233 560 G CA 0.893 45.820 45.100 -0.287 0.000 0.936 560 G HN 1.975 nan 8.290 nan 0.000 0.571 561 Y N -0.307 119.987 120.300 -0.011 0.000 2.446 561 Y HA 0.674 5.225 4.550 0.002 0.000 0.345 561 Y C 1.007 176.872 175.900 -0.057 0.000 0.984 561 Y CA -0.889 57.191 58.100 -0.032 0.000 1.058 561 Y CB 1.471 39.919 38.460 -0.021 0.000 1.220 561 Y HN 0.615 nan 8.280 nan 0.000 0.455 562 L N 2.525 123.804 121.223 0.093 0.000 2.483 562 L HA 0.118 4.459 4.340 0.002 0.000 0.275 562 L C 0.840 177.668 176.870 -0.070 0.000 1.220 562 L CA 0.063 54.895 54.840 -0.013 0.000 0.833 562 L CB 0.337 42.364 42.059 -0.053 0.000 1.102 562 L HN 0.672 nan 8.230 nan 0.000 0.490 563 V N -1.197 118.682 119.914 -0.058 0.000 3.346 563 V HA 0.310 4.431 4.120 0.002 0.000 0.309 563 V C 0.905 176.973 176.094 -0.043 0.000 1.457 563 V CA -0.093 62.179 62.300 -0.047 0.000 1.069 563 V CB -0.304 31.524 31.823 0.008 0.000 0.944 563 V HN 0.788 nan 8.190 nan 0.000 0.449 564 G N 0.638 109.399 108.800 -0.065 0.000 2.474 564 G HA2 0.253 4.214 3.960 0.002 0.000 0.233 564 G HA3 0.253 4.214 3.960 0.002 0.000 0.233 564 G C 0.647 175.553 174.900 0.009 0.000 1.278 564 G CA -0.065 45.017 45.100 -0.030 0.000 0.861 564 G HN 0.242 nan 8.290 nan 0.000 0.567 565 L N 1.162 122.426 121.223 0.068 0.000 2.129 565 L HA -0.050 4.291 4.340 0.002 0.000 0.212 565 L C 2.710 179.732 176.870 0.253 0.000 1.087 565 L CA 2.375 57.304 54.840 0.148 0.000 0.757 565 L CB -0.587 41.536 42.059 0.105 0.000 0.896 565 L HN 0.738 nan 8.230 nan 0.000 0.434 566 T N -5.866 108.796 114.554 0.181 0.000 3.331 566 T HA 0.199 4.550 4.350 0.002 0.000 0.282 566 T C 0.240 175.033 174.700 0.155 0.000 1.010 566 T CA -0.510 61.761 62.100 0.286 0.000 0.928 566 T CB -0.258 68.715 68.868 0.175 0.000 1.154 566 T HN -0.072 nan 8.240 nan 0.000 0.516 567 D N 2.319 122.659 120.400 -0.100 0.000 2.688 567 D HA 0.295 4.936 4.640 0.002 0.000 0.228 567 D C -0.891 175.026 176.300 -0.638 0.000 1.116 567 D CA 0.145 53.971 54.000 -0.291 0.000 1.023 567 D CB -0.213 40.412 40.800 -0.292 0.000 1.100 567 D HN 0.509 nan 8.370 nan 0.000 0.487 568 Y N -0.691 119.557 120.300 -0.087 0.000 2.581 568 Y HA 0.445 4.996 4.550 0.002 0.000 0.345 568 Y C 0.289 176.046 175.900 -0.239 0.000 1.036 568 Y CA -1.096 56.825 58.100 -0.299 0.000 1.042 568 Y CB 1.568 39.568 38.460 -0.766 0.000 1.289 568 Y HN -0.098 nan 8.280 nan 0.000 0.471 569 I N 3.175 123.687 120.570 -0.097 0.000 2.307 569 I HA 0.239 4.410 4.170 0.002 0.000 0.287 569 I C -1.140 174.856 176.117 -0.201 0.000 1.054 569 I CA -0.304 60.947 61.300 -0.082 0.000 1.218 569 I CB 0.141 38.123 38.000 -0.030 0.000 1.398 569 I HN 0.353 nan 8.210 nan 0.000 0.475 570 F N 4.942 124.744 119.950 -0.246 0.000 2.472 570 F HA 0.280 4.808 4.527 0.002 0.000 0.364 570 F C 1.034 176.682 175.800 -0.253 0.000 1.090 570 F CA 0.040 57.801 58.000 -0.400 0.000 1.188 570 F CB 0.969 39.321 39.000 -1.080 0.000 1.105 570 F HN 0.472 nan 8.300 nan 0.000 0.536 571 S N 2.655 118.385 115.700 0.052 0.000 2.661 571 S HA 0.976 5.447 4.470 0.002 0.000 0.285 571 S C -1.048 173.676 174.600 0.208 0.000 1.138 571 S CA -0.606 57.666 58.200 0.120 0.000 0.855 571 S CB 2.136 65.436 63.200 0.166 0.000 1.136 571 S HN 1.008 nan 8.310 nan 0.000 0.484 572 A N 0.279 123.253 122.820 0.257 0.000 2.589 572 A HA 0.782 5.103 4.320 0.002 0.000 0.296 572 A C -1.333 176.433 177.584 0.304 0.000 1.062 572 A CA -0.574 51.610 52.037 0.246 0.000 0.686 572 A CB 1.453 20.578 19.000 0.209 0.000 1.282 572 A HN 1.731 nan 8.150 nan 0.000 0.404 573 V N 1.836 121.843 119.914 0.156 0.000 2.604 573 V HA 0.880 5.001 4.120 0.002 0.000 0.305 573 V C -0.268 175.795 176.094 -0.052 0.000 1.043 573 V CA 0.332 62.618 62.300 -0.023 0.000 0.888 573 V CB 2.066 33.577 31.823 -0.521 0.000 0.995 573 V HN 1.805 nan 8.190 nan 0.000 0.429 574 S N 6.847 122.521 115.700 -0.044 0.000 2.536 574 S HA 0.822 5.293 4.470 0.002 0.000 0.287 574 S C -0.981 173.612 174.600 -0.012 0.000 1.101 574 S CA -0.863 57.332 58.200 -0.008 0.000 0.950 574 S CB 1.825 65.047 63.200 0.038 0.000 1.056 574 S HN 0.717 nan 8.310 nan 0.000 0.481 575 M N 3.099 122.703 119.600 0.007 0.000 2.151 575 M HA 0.471 4.952 4.480 0.002 0.000 0.290 575 M C -0.918 175.414 176.300 0.054 0.000 0.965 575 M CA -0.425 54.892 55.300 0.029 0.000 0.930 575 M CB 2.343 34.944 32.600 0.002 0.000 1.560 575 M HN 0.895 nan 8.290 nan 0.000 0.438 576 S N 2.531 118.284 115.700 0.089 0.000 2.547 576 S HA 0.812 5.283 4.470 0.002 0.000 0.281 576 S C -3.143 171.488 174.600 0.052 0.000 1.118 576 S CA -1.606 56.649 58.200 0.092 0.000 0.947 576 S CB 1.948 65.231 63.200 0.139 0.000 1.053 576 S HN 0.273 nan 8.310 nan 0.000 0.482 577 P HA 0.346 nan 4.420 nan 0.000 0.274 577 P C 0.671 177.981 177.300 0.017 0.000 1.231 577 P CA -0.446 62.667 63.100 0.022 0.000 0.790 577 P CB 0.587 32.290 31.700 0.006 0.000 0.951 578 A N 2.346 125.182 122.820 0.027 0.000 1.972 578 A HA -0.202 4.119 4.320 0.002 0.000 0.219 578 A C 1.754 179.351 177.584 0.022 0.000 1.169 578 A CA 1.713 53.768 52.037 0.029 0.000 0.635 578 A CB -1.041 17.982 19.000 0.038 0.000 0.810 578 A HN 0.530 nan 8.150 nan 0.000 0.446 579 E N -0.566 119.645 120.200 0.017 0.000 2.072 579 E HA -0.035 4.316 4.350 0.002 0.000 0.190 579 E C 0.653 177.257 176.600 0.006 0.000 0.982 579 E CA 1.210 57.618 56.400 0.014 0.000 0.803 579 E CB -0.027 29.680 29.700 0.013 0.000 0.755 579 E HN 0.627 nan 8.360 nan 0.000 0.453 580 N N 0.100 118.797 118.700 -0.004 0.000 2.707 580 N HA 0.211 4.952 4.740 0.002 0.000 0.249 580 N C -2.942 172.546 175.510 -0.037 0.000 1.299 580 N CA -1.860 51.181 53.050 -0.016 0.000 0.769 580 N CB 0.938 39.413 38.487 -0.019 0.000 1.236 580 N HN -0.228 nan 8.380 nan 0.000 0.524 581 P HA 0.140 nan 4.420 nan 0.000 0.268 581 P C -0.255 176.970 177.300 -0.126 0.000 1.205 581 P CA 0.014 63.084 63.100 -0.050 0.000 0.771 581 P CB 1.067 32.761 31.700 -0.010 0.000 0.858 582 D N 0.900 121.146 120.400 -0.256 0.000 2.525 582 D HA 0.113 4.754 4.640 0.002 0.000 0.248 582 D C 0.041 175.989 176.300 -0.587 0.000 1.000 582 D CA 1.139 54.806 54.000 -0.554 0.000 0.923 582 D CB 0.189 40.388 40.800 -1.002 0.000 1.101 582 D HN 0.270 nan 8.370 nan 0.000 0.493 583 F N 0.684 120.653 119.950 0.033 0.000 2.520 583 F HA 0.485 5.013 4.527 0.001 0.000 0.322 583 F C 0.061 175.883 175.800 0.037 0.000 1.103 583 F CA -0.923 57.101 58.000 0.040 0.000 0.926 583 F CB 1.719 40.740 39.000 0.034 0.000 1.154 583 F HN -0.338 nan 8.300 nan 0.000 0.453 584 I N 4.324 125.041 120.570 0.244 0.000 2.362 584 I HA 0.373 4.544 4.170 0.002 0.000 0.289 584 I C -1.194 175.027 176.117 0.173 0.000 0.994 584 I CA -0.814 60.577 61.300 0.151 0.000 1.158 584 I CB 1.706 39.786 38.000 0.134 0.000 1.315 584 I HN 0.353 nan 8.210 nan 0.000 0.451 585 L N 8.217 129.519 121.223 0.132 0.000 2.313 585 L HA 0.490 4.831 4.340 0.002 0.000 0.283 585 L C -1.531 175.481 176.870 0.237 0.000 1.013 585 L CA -0.440 54.499 54.840 0.165 0.000 0.816 585 L CB 1.162 43.286 42.059 0.109 0.000 1.236 585 L HN 0.397 nan 8.230 nan 0.000 0.419 586 Y N 5.163 125.547 120.300 0.140 0.000 2.331 586 Y HA 0.709 5.260 4.550 0.002 0.000 0.334 586 Y C -1.281 174.738 175.900 0.198 0.000 0.960 586 Y CA -1.240 56.970 58.100 0.184 0.000 1.130 586 Y CB 1.613 40.251 38.460 0.298 0.000 1.164 586 Y HN 0.347 nan 8.280 nan 0.000 0.458 587 V N 5.230 125.156 119.914 0.020 0.000 2.540 587 V HA 0.642 4.763 4.120 0.002 0.000 0.302 587 V C -0.327 175.643 176.094 -0.206 0.000 1.035 587 V CA -0.680 61.602 62.300 -0.029 0.000 0.873 587 V CB 1.879 33.818 31.823 0.193 0.000 0.992 587 V HN 0.825 nan 8.190 nan 0.000 0.428 588 T N 0.919 115.323 114.554 -0.250 0.000 2.893 588 T HA 0.821 5.172 4.350 0.002 0.000 0.291 588 T C -0.990 173.616 174.700 -0.156 0.000 1.028 588 T CA -0.779 61.185 62.100 -0.227 0.000 0.995 588 T CB 1.895 70.547 68.868 -0.360 0.000 1.051 588 T HN 0.375 nan 8.240 nan 0.000 0.470 589 V N 2.862 122.695 119.914 -0.134 0.000 2.419 589 V HA 0.427 4.548 4.120 0.002 0.000 0.287 589 V C -0.297 175.753 176.094 -0.072 0.000 1.017 589 V CA -0.761 61.442 62.300 -0.163 0.000 0.844 589 V CB 1.331 32.995 31.823 -0.265 0.000 1.011 589 V HN 1.041 nan 8.190 nan 0.000 0.429 590 Q N 3.368 123.140 119.800 -0.047 0.000 2.278 590 Q HA 0.460 4.801 4.340 0.002 0.000 0.257 590 Q C -0.159 175.860 176.000 0.031 0.000 0.928 590 Q CA -0.309 55.508 55.803 0.022 0.000 0.932 590 Q CB 0.811 29.582 28.738 0.054 0.000 1.221 590 Q HN 0.718 nan 8.270 nan 0.000 0.434 591 Q N 2.017 121.867 119.800 0.083 0.000 2.443 591 Q HA -0.182 4.159 4.340 0.002 0.000 0.337 591 Q C -2.317 173.673 176.000 -0.017 0.000 1.401 591 Q CA 0.205 56.042 55.803 0.056 0.000 0.943 591 Q CB -0.979 27.767 28.738 0.013 0.000 1.177 591 Q HN 0.524 nan 8.270 nan 0.000 0.394 592 P HA 0.030 nan 4.420 nan 0.000 0.278 592 P C 0.137 177.359 177.300 -0.130 0.000 1.258 592 P CA -0.149 62.873 63.100 -0.130 0.000 0.811 592 P CB 0.866 32.445 31.700 -0.202 0.000 1.063 593 E N -0.007 120.066 120.200 -0.211 0.000 2.015 593 E HA -0.105 4.246 4.350 0.002 0.000 0.191 593 E C 0.563 176.954 176.600 -0.347 0.000 0.991 593 E CA 1.188 57.389 56.400 -0.332 0.000 0.802 593 E CB -0.129 29.258 29.700 -0.521 0.000 0.759 593 E HN 0.660 nan 8.360 nan 0.000 0.447 594 H N -2.559 116.462 119.070 -0.082 0.000 2.797 594 H HA 0.524 5.081 4.556 0.002 0.000 0.362 594 H C -1.325 173.932 175.328 -0.119 0.000 1.183 594 H CA -1.015 54.981 56.048 -0.087 0.000 1.197 594 H CB 1.647 31.368 29.762 -0.069 0.000 1.835 594 H HN 0.032 nan 8.280 nan 0.000 0.567 595 Y N 0.940 121.135 120.300 -0.174 0.000 2.357 595 Y HA 0.280 4.831 4.550 0.002 0.000 0.319 595 Y C -1.482 174.279 175.900 -0.232 0.000 1.225 595 Y CA -0.481 57.417 58.100 -0.337 0.000 1.095 595 Y CB 1.815 39.766 38.460 -0.848 0.000 1.302 595 Y HN 0.983 nan 8.280 nan 0.000 0.429 596 S N 2.232 117.555 115.700 -0.627 0.000 2.671 596 S HA 0.658 5.129 4.470 0.002 0.000 0.299 596 S C 0.707 174.938 174.600 -0.614 0.000 1.116 596 S CA -0.297 57.633 58.200 -0.450 0.000 0.912 596 S CB 1.504 64.571 63.200 -0.222 0.000 1.130 596 S HN 1.183 nan 8.310 nan 0.000 0.501 597 G N 0.359 108.984 108.800 -0.292 0.000 2.484 597 G HA2 0.031 3.992 3.960 0.002 0.000 0.218 597 G HA3 0.031 3.992 3.960 0.002 0.000 0.218 597 G C 1.074 175.876 174.900 -0.163 0.000 1.130 597 G CA 0.381 45.369 45.100 -0.187 0.000 0.784 597 G HN 0.594 nan 8.290 nan 0.000 0.543 598 I N 0.768 121.244 120.570 -0.156 0.000 2.179 598 I HA -0.157 4.013 4.170 0.002 0.000 0.242 598 I C 2.735 178.775 176.117 -0.129 0.000 1.088 598 I CA 1.207 62.435 61.300 -0.120 0.000 1.357 598 I CB -1.162 36.779 38.000 -0.098 0.000 1.051 598 I HN 0.268 nan 8.210 nan 0.000 0.409 599 Q N -0.070 119.639 119.800 -0.151 0.000 2.167 599 Q HA -0.176 4.165 4.340 0.002 0.000 0.202 599 Q C 2.188 178.109 176.000 -0.132 0.000 0.970 599 Q CA 0.954 56.717 55.803 -0.066 0.000 0.855 599 Q CB -0.165 28.582 28.738 0.014 0.000 0.911 599 Q HN 0.330 nan 8.270 nan 0.000 0.438 600 L N 0.226 121.341 121.223 -0.180 0.000 1.994 600 L HA -0.075 4.266 4.340 0.002 0.000 0.208 600 L C 2.069 178.821 176.870 -0.196 0.000 1.071 600 L CA 2.397 57.121 54.840 -0.193 0.000 0.745 600 L CB -1.168 40.879 42.059 -0.019 0.000 0.892 600 L HN 0.191 nan 8.230 nan 0.000 0.431 601 G N -1.128 107.592 108.800 -0.134 0.000 2.476 601 G HA2 -0.325 3.636 3.960 0.002 0.000 0.218 601 G HA3 -0.325 3.636 3.960 0.002 0.000 0.218 601 G C 1.465 176.283 174.900 -0.136 0.000 1.164 601 G CA 0.978 46.010 45.100 -0.113 0.000 0.768 601 G HN 0.560 nan 8.290 nan 0.000 0.560 602 E N -0.657 119.459 120.200 -0.141 0.000 2.160 602 E HA -0.131 4.220 4.350 0.002 0.000 0.195 602 E C 2.028 178.529 176.600 -0.165 0.000 0.991 602 E CA 0.941 57.267 56.400 -0.123 0.000 0.810 602 E CB -0.193 29.456 29.700 -0.085 0.000 0.742 602 E HN 0.540 nan 8.360 nan 0.000 0.466 603 F N 0.880 120.545 119.950 -0.475 0.000 2.118 603 F HA -0.013 4.515 4.527 0.002 0.000 0.293 603 F C 2.093 177.671 175.800 -0.369 0.000 1.102 603 F CA 1.372 59.031 58.000 -0.569 0.000 1.247 603 F CB -0.402 37.861 39.000 -1.229 0.000 1.017 603 F HN -0.064 nan 8.300 nan 0.000 0.475 604 A N 0.855 123.439 122.820 -0.392 0.000 1.840 604 A HA -0.134 4.187 4.320 0.002 0.000 0.214 604 A C 2.050 179.470 177.584 -0.273 0.000 1.198 604 A CA 1.613 53.433 52.037 -0.362 0.000 0.608 604 A CB -1.108 17.835 19.000 -0.095 0.000 0.839 604 A HN 0.504 nan 8.150 nan 0.000 0.443 605 N N 0.498 119.095 118.700 -0.171 0.000 2.036 605 N HA -0.155 4.586 4.740 0.002 0.000 0.199 605 N C -0.711 174.748 175.510 -0.084 0.000 1.036 605 N CA 2.205 55.191 53.050 -0.107 0.000 0.870 605 N CB -1.999 36.440 38.487 -0.081 0.000 1.055 605 N HN 0.320 nan 8.380 nan 0.000 0.436 606 P HA -0.041 nan 4.420 nan 0.000 0.216 606 P C 1.591 178.985 177.300 0.157 0.000 1.150 606 P CA 0.893 64.036 63.100 0.072 0.000 0.837 606 P CB -0.040 31.791 31.700 0.219 0.000 0.786 607 I N -1.445 119.150 120.570 0.041 0.000 2.226 607 I HA -0.228 3.943 4.170 0.002 0.000 0.245 607 I C 2.343 178.391 176.117 -0.115 0.000 1.100 607 I CA 1.392 62.684 61.300 -0.013 0.000 1.374 607 I CB -0.691 37.116 38.000 -0.322 0.000 1.057 607 I HN -0.080 nan 8.210 nan 0.000 0.413 608 L N 0.299 121.439 121.223 -0.138 0.000 2.056 608 L HA -0.176 4.165 4.340 0.002 0.000 0.207 608 L C 2.600 179.405 176.870 -0.109 0.000 1.078 608 L CA 1.417 56.172 54.840 -0.141 0.000 0.749 608 L CB -0.515 41.502 42.059 -0.070 0.000 0.901 608 L HN 0.285 nan 8.230 nan 0.000 0.433 609 E N 0.042 120.200 120.200 -0.069 0.000 2.031 609 E HA -0.242 4.109 4.350 0.002 0.000 0.193 609 E C 2.294 178.846 176.600 -0.080 0.000 0.994 609 E CA 1.131 57.500 56.400 -0.053 0.000 0.800 609 E CB -0.095 29.576 29.700 -0.049 0.000 0.752 609 E HN 0.368 nan 8.360 nan 0.000 0.447 610 R N 0.362 120.793 120.500 -0.114 0.000 2.127 610 R HA -0.128 4.213 4.340 0.002 0.000 0.238 610 R C 2.275 178.486 176.300 -0.149 0.000 1.134 610 R CA 1.070 57.079 56.100 -0.152 0.000 0.975 610 R CB -0.226 29.928 30.300 -0.243 0.000 0.865 610 R HN 0.132 nan 8.270 nan 0.000 0.447 611 A N -0.004 122.671 122.820 -0.241 0.000 1.873 611 A HA -0.122 4.199 4.320 0.002 0.000 0.215 611 A C 2.160 179.636 177.584 -0.179 0.000 1.186 611 A CA 1.639 53.389 52.037 -0.479 0.000 0.616 611 A CB -0.387 17.939 19.000 -1.124 0.000 0.823 611 A HN 0.222 nan 8.150 nan 0.000 0.442 612 S N -0.200 115.506 115.700 0.010 0.000 2.368 612 S HA -0.001 4.470 4.470 0.002 0.000 0.224 612 S C 2.307 176.991 174.600 0.139 0.000 1.029 612 S CA 1.098 59.451 58.200 0.255 0.000 0.988 612 S CB -0.425 62.881 63.200 0.176 0.000 0.838 612 S HN 0.776 nan 8.310 nan 0.000 0.462 613 A N 1.219 124.066 122.820 0.046 0.000 1.933 613 A HA 0.017 4.338 4.320 0.002 0.000 0.218 613 A C 1.967 179.571 177.584 0.032 0.000 1.175 613 A CA 1.324 53.373 52.037 0.020 0.000 0.628 613 A CB -0.521 18.464 19.000 -0.025 0.000 0.814 613 A HN 0.498 nan 8.150 nan 0.000 0.444 614 M N -0.754 118.866 119.600 0.035 0.000 2.628 614 M HA 0.047 4.528 4.480 0.002 0.000 0.232 614 M C 1.701 178.067 176.300 0.111 0.000 1.128 614 M CA 0.335 55.663 55.300 0.046 0.000 1.040 614 M CB 0.004 32.612 32.600 0.013 0.000 1.608 614 M HN 0.382 nan 8.290 nan 0.000 0.507 615 K N 0.954 121.455 120.400 0.168 0.000 2.173 615 K HA -0.240 4.081 4.320 0.002 0.000 0.207 615 K C 0.705 177.364 176.600 0.097 0.000 1.046 615 K CA 1.885 58.287 56.287 0.191 0.000 0.929 615 K CB 0.096 32.682 32.500 0.142 0.000 0.720 615 K HN 0.330 nan 8.250 nan 0.000 0.453 616 D N -0.664 119.774 120.400 0.064 0.000 2.144 616 D HA -0.086 4.555 4.640 0.002 0.000 0.207 616 D C 1.989 178.312 176.300 0.038 0.000 0.970 616 D CA 1.616 55.639 54.000 0.039 0.000 0.853 616 D CB -0.078 40.737 40.800 0.024 0.000 1.007 616 D HN 0.222 nan 8.370 nan 0.000 0.469 617 S N 0.465 116.188 115.700 0.038 0.000 2.407 617 S HA -0.175 4.296 4.470 0.002 0.000 0.235 617 S C 1.030 175.656 174.600 0.044 0.000 1.036 617 S CA 0.592 58.812 58.200 0.033 0.000 1.013 617 S CB -0.943 62.274 63.200 0.028 0.000 0.820 617 S HN 0.201 nan 8.310 nan 0.000 0.476 618 L N 2.712 123.974 121.223 0.066 0.000 2.407 618 L HA 0.331 4.672 4.340 0.002 0.000 0.282 618 L C 0.204 177.111 176.870 0.062 0.000 1.110 618 L CA -0.430 54.459 54.840 0.081 0.000 0.863 618 L CB -0.559 41.579 42.059 0.132 0.000 1.207 618 L HN 0.049 nan 8.230 nan 0.000 0.454 619 N N 4.315 123.042 118.700 0.045 0.000 2.405 619 N HA 0.397 5.138 4.740 0.002 0.000 0.260 619 N C -0.737 174.791 175.510 0.029 0.000 1.152 619 N CA 0.053 53.119 53.050 0.026 0.000 0.948 619 N CB 0.440 38.934 38.487 0.011 0.000 1.111 619 N HN 0.449 nan 8.380 nan 0.000 0.485 620 L N 0.000 121.235 121.223 0.021 0.000 2.949 620 L HA 0.000 4.341 4.340 0.002 0.000 0.249 620 L CA 0.000 54.850 54.840 0.017 0.000 0.813 620 L CB 0.000 42.065 42.059 0.009 0.000 0.961 620 L HN 0.000 nan 8.230 nan 0.000 0.502